# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_SiSoCDI-OeOe27_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2540046'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT026_SiSoCDI-OeOe27_a_tw 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: The low ratio of observed to unique reflections is a consequence of
the very large molecular structure and resulting large unit cell, combined with
the low crystallinity. The crystal diffracted only weakly, especially at higher
angles. 
;
_vrf_PLAT082_SiSoCDI-OeOe27_a_tw 
;
PROBLEM: High R1 Value ..................................       0.22 Report
RESPONSE: The high R1 value is caused by heavy disorder in the flexible side
chains, combined with weak diffraction originating from the large unit cell
and low crystallinity.
;
_vrf_PLAT084_SiSoCDI-OeOe27_a_tw 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.63 Report
RESPONSE: The high wR2 value is caused by heavy disorder in the flexible side
chains, combined with weak diffraction originating from the large unit cell and
low crystallinity.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H106 N2 O4'
_chemical_formula_sum            'C100 H106 N2 O4'
_chemical_formula_weight         1399.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.751(11)
_cell_length_b                   20.811(17)
_cell_length_c                   31.27(2)
_cell_angle_alpha                79.76(5)
_cell_angle_beta                 83.11(2)
_cell_angle_gamma                79.64(2)
_cell_volume                     8000(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5225
_cell_measurement_theta_min      0.579
_cell_measurement_theta_max      23.154

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.053
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61989
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33209
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.579
_diffrn_reflns_theta_max         23.154
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             33209
_reflns_number_gt                9367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33209
_refine_ls_number_parameters     1910
_refine_ls_number_restraints     4076
_refine_ls_R_factor_all          0.3491
_refine_ls_R_factor_gt           0.2166
_refine_ls_wR_factor_ref         0.6259
_refine_ls_wR_factor_gt          0.5555
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_restrained_S_all      1.325
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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
O1_1 O 0.4797(5) 1.0428(4) 0.6108(2) 0.171(3) Uani 1 1 d D U . . .
O2_1 O 0.1859(5) 0.9575(4) 0.6759(2) 0.180(4) Uani 1 1 d D U . . .
O3_1 O 0.6876(5) 0.6242(4) 0.92783(19) 0.158(3) Uani 1 1 d D U . . .
O4_1 O 0.9849(5) 0.6987(4) 0.8566(2) 0.167(3) Uani 1 1 d D U . . .
N1_1 N 0.3342(5) 0.9983(4) 0.6426(2) 0.154(3) Uani 1 1 d D U . . .
N2_1 N 0.8374(5) 0.6634(4) 0.8929(2) 0.150(3) Uani 1 1 d D U . . .
C1_1 C 0.6118(6) 0.9599(5) 0.6703(3) 0.146(4) Uani 1 1 d D U . . .
H1_1 H 0.642429 0.990219 0.648082 0.175 Uiso 1 1 calc R U . . .
C2_1 C 0.5077(6) 0.9579(5) 0.6721(3) 0.146(4) Uani 1 1 d D U . . .
C3_1 C 0.4589(6) 0.9142(5) 0.7055(3) 0.139(4) Uani 1 1 d D U . . .
C4_1 C 0.5230(6) 0.8704(5) 0.7356(3) 0.128(4) Uani 1 1 d D U . . .
C5_1 C 0.3506(6) 0.9116(6) 0.7069(3) 0.154(5) Uani 1 1 d D U . . .
C6_1 C 0.3036(7) 0.8689(6) 0.7394(3) 0.177(6) Uani 1 1 d D U . . .
H6_1 H 0.228495 0.869927 0.740895 0.212 Uiso 1 1 calc R U . . .
C7_1 C 0.3632(6) 0.8237(5) 0.7705(3) 0.142(4) Uani 1 1 d D U . . .
C8_1 C 0.4746(6) 0.8252(6) 0.7689(3) 0.151(5) Uani 1 1 d D U . . .
C9_1 C 0.3164(6) 0.7778(5) 0.8041(3) 0.150(4) Uani 1 1 d D U . . .
C10_1 C 0.3820(7) 0.7350(6) 0.8324(4) 0.169(5) Uani 1 1 d D U . . .
H10_1 H 0.351545 0.702818 0.853279 0.203 Uiso 1 1 calc R U . . .
C11_1 C 0.4920(6) 0.7368(6) 0.8316(3) 0.152(5) Uani 1 1 d D U . . .
C12_1 C 0.5375(6) 0.7819(5) 0.7994(3) 0.133(4) Uani 1 1 d D U . . .
C13_1 C 0.5573(6) 0.6934(5) 0.8627(3) 0.142(4) Uani 1 1 d D U . . .
H13_1 H 0.526752 0.661891 0.884089 0.170 Uiso 1 1 calc R U . . .
C14_1 C 0.6637(6) 0.6977(5) 0.8614(3) 0.137(4) Uani 1 1 d D U . . .
C15_1 C 0.7115(6) 0.7415(5) 0.8275(3) 0.135(4) Uani 1 1 d D U . . .
C16_1 C 0.6484(6) 0.7846(5) 0.7975(3) 0.149(5) Uani 1 1 d D U . . .
C17_1 C 0.8207(6) 0.7438(5) 0.8255(3) 0.143(4) Uani 1 1 d D U . . .
C18_1 C 0.8668(7) 0.7881(5) 0.7948(3) 0.151(5) Uani 1 1 d D U . . .
H18_1 H 0.941671 0.787840 0.793694 0.181 Uiso 1 1 calc R U . . .
C19_1 C 0.8054(6) 0.8348(5) 0.7642(3) 0.144(4) Uani 1 1 d D U . . .
C20_1 C 0.6973(6) 0.8294(6) 0.7644(3) 0.148(4) Uani 1 1 d D U . . .
C21_1 C 0.8550(6) 0.8817(5) 0.7306(3) 0.153(4) Uani 1 1 d D U . . .
C22_1 C 0.7892(6) 0.9214(5) 0.7016(3) 0.158(5) Uani 1 1 d D U . . .
H22_1 H 0.819135 0.953558 0.680514 0.190 Uiso 1 1 calc R U . . .
C23_1 C 0.6794(6) 0.9177(6) 0.7009(3) 0.152(5) Uani 1 1 d D U . . .
C24_1 C 0.6319(6) 0.8739(5) 0.7344(3) 0.143(4) Uani 1 1 d D U . . .
C25_1 C 0.4433(6) 1.0043(5) 0.6398(3) 0.139(4) Uani 1 1 d D U . . .
C26_1 C 0.2825(6) 0.9569(5) 0.6758(3) 0.144(4) Uani 1 1 d D U . . .
C27_1 C 0.7280(6) 0.6587(5) 0.8973(3) 0.147(4) Uani 1 1 d D U . . .
C28_1 C 0.8901(7) 0.6985(5) 0.8568(3) 0.146(4) Uani 1 1 d D U . . .
C29_1 C 0.2657(7) 1.0471(6) 0.6135(3) 0.149(3) Uani 1 1 d D U . . .
C30_1 C 0.2532(8) 1.0348(6) 0.5726(3) 0.156(3) Uani 1 1 d D U . . .
C31_1 C 0.1843(7) 1.0859(6) 0.5460(4) 0.153(4) Uani 1 1 d D U . . .
H31_1 H 0.167477 1.079063 0.518531 0.184 Uiso 1 1 calc R U . . .
C32_1 C 0.1440(8) 1.1444(7) 0.5614(4) 0.160(4) Uani 1 1 d D U . . .
H32_1 H 0.102603 1.178668 0.543220 0.192 Uiso 1 1 calc R U . . .
C33_1 C 0.1613(7) 1.1554(6) 0.6019(3) 0.160(4) Uani 1 1 d D U . . .
H33_1 H 0.129205 1.195511 0.611909 0.192 Uiso 1 1 calc R U . . .
C34_1 C 0.2261(7) 1.1070(6) 0.6281(3) 0.151(3) Uani 1 1 d D U . . .
C35_1 C 0.3033(7) 0.9739(6) 0.5530(3) 0.151(3) Uani 1 1 d D U . . .
C36_1 C 0.3015(8) 0.9107(6) 0.5759(3) 0.154(3) Uani 1 1 d D U . . .
H36_1 H 0.265906 0.904842 0.604505 0.185 Uiso 1 1 calc R U . . .
C37_1 C 0.3519(9) 0.8554(6) 0.5572(3) 0.166(4) Uani 1 1 d D U . . .
H37_1 H 0.341798 0.812207 0.571120 0.199 Uiso 1 1 calc R U . . .
C38_1 C 0.4185(7) 0.8641(6) 0.5172(3) 0.167(3) Uani 1 1 d D U . . .
C39_1 C 0.4157(8) 0.9281(6) 0.4951(3) 0.164(4) Uani 1 1 d D U . . .
H39_1 H 0.451269 0.934949 0.466604 0.197 Uiso 1 1 calc R U . . .
C40_1 C 0.3629(7) 0.9823(6) 0.5131(3) 0.162(4) Uani 1 1 d D U . . .
H40_1 H 0.367623 1.025696 0.497992 0.194 Uiso 1 1 calc R U . . .
C41_1 C 0.4843(9) 0.8051(7) 0.4978(3) 0.181(4) Uani 1 1 d D U . . .
C42_1 C 0.4880(11) 0.7420(6) 0.5297(4) 0.210(6) Uani 1 1 d D U . . .
H42A_1 H 0.513802 0.747932 0.556799 0.315 Uiso 1 1 calc R U . . .
H42B_1 H 0.416059 0.730186 0.535942 0.315 Uiso 1 1 calc R U . . .
H42C_1 H 0.536576 0.706474 0.517254 0.315 Uiso 1 1 calc R U . . .
C43_1 C 0.6017(8) 0.8193(7) 0.4871(5) 0.203(6) Uani 1 1 d D U . . .
H43A_1 H 0.630280 0.823552 0.514031 0.305 Uiso 1 1 calc R U . . .
H43B_1 H 0.646091 0.782649 0.474324 0.305 Uiso 1 1 calc R U . . .
H43C_1 H 0.602371 0.860473 0.466358 0.305 Uiso 1 1 calc R U . . .
C44_1 C 0.4454(10) 0.7991(7) 0.4556(3) 0.197(5) Uani 1 1 d D U . . .
H44A_1 H 0.444109 0.841295 0.435658 0.296 Uiso 1 1 calc R U . . .
H44B_1 H 0.493493 0.764239 0.442345 0.296 Uiso 1 1 calc R U . . .
H44C_1 H 0.372976 0.787952 0.461033 0.296 Uiso 1 1 calc R U . . .
C45_1 C 0.2518(7) 1.1196(6) 0.6705(3) 0.160(3) Uani 1 1 d D U . . .
C46_1 C 0.3405(9) 1.1503(7) 0.6715(4) 0.181(5) Uani 1 1 d D U . . .
H46_1 H 0.382661 1.161266 0.644902 0.217 Uiso 1 1 calc R U . . .
C47_1 C 0.3684(9) 1.1646(7) 0.7077(4) 0.182(5) Uani 1 1 d D U . . .
H47_1 H 0.425961 1.188648 0.705759 0.218 Uiso 1 1 calc R U . . .
C48_1 C 0.3165(9) 1.1458(7) 0.7481(4) 0.175(4) Uani 1 1 d D U . . .
C49_1 C 0.2285(10) 1.1129(7) 0.7482(4) 0.196(6) Uani 1 1 d D U . . .
H49_1 H 0.191420 1.097716 0.775295 0.235 Uiso 1 1 calc R U . . .
C50_1 C 0.1964(9) 1.1028(7) 0.7112(3) 0.192(6) Uani 1 1 d D U . . .
H50_1 H 0.133733 1.083503 0.712521 0.230 Uiso 1 1 calc R U . . .
C51_1 C 0.3515(12) 1.1563(8) 0.7905(4) 0.195(5) Uani 1 1 d D U . . .
C52_1 C 0.4717(14) 1.1617(13) 0.7854(6) 0.331(12) Uani 1 1 d D U . . .
H52A_1 H 0.513718 1.120631 0.777256 0.497 Uiso 1 1 calc R U . . .
H52B_1 H 0.484850 1.198926 0.762504 0.497 Uiso 1 1 calc R U . . .
H52C_1 H 0.492970 1.168879 0.813011 0.497 Uiso 1 1 calc R U . . .
C53_1 C 0.300(3) 1.2193(12) 0.8023(9) 0.48(2) Uani 1 1 d D U . . .
H53A_1 H 0.307746 1.254300 0.777199 0.723 Uiso 1 1 calc R U . . .
H53B_1 H 0.224217 1.218009 0.811070 0.723 Uiso 1 1 calc R U . . .
H53C_1 H 0.334287 1.228254 0.826649 0.723 Uiso 1 1 calc R U . . .
C54_1 C 0.3480(18) 1.0973(10) 0.8249(4) 0.295(10) Uani 1 1 d D U . . .
H54A_1 H 0.385001 1.057736 0.813213 0.443 Uiso 1 1 calc R U . . .
H54B_1 H 0.383354 1.102720 0.849889 0.443 Uiso 1 1 calc R U . . .
H54C_1 H 0.273283 1.092475 0.834310 0.443 Uiso 1 1 calc R U . . .
C55_1 C 0.8944(6) 0.6453(6) 0.9321(3) 0.137(3) Uani 1 1 d D U . . .
C56_1 C 0.9602(7) 0.5833(6) 0.9387(3) 0.137(3) Uani 1 1 d D U . . .
C57_1 C 1.0319(8) 0.5748(6) 0.9731(3) 0.146(3) Uani 1 1 d D U . . .
H57_1 H 1.079465 0.534337 0.979602 0.175 Uiso 1 1 calc R U . . .
C58_1 C 1.0302(7) 0.6279(5) 0.9971(3) 0.135(3) Uani 1 1 d D U . . .
H58_1 H 1.076496 0.622443 1.019544 0.162 Uiso 1 1 calc R U . . .
C59_1 C 0.9636(6) 0.6851(5) 0.9879(3) 0.146(3) Uani 1 1 d D U . . .
H59_1 H 0.965475 0.719047 1.004397 0.175 Uiso 1 1 calc R U . . .
C60_1 C 0.8915(7) 0.6987(6) 0.9559(3) 0.139(3) Uani 1 1 d D U . . .
C61_1 C 0.9611(7) 0.5258(6) 0.9151(3) 0.136(3) Uani 1 1 d D U . . .
C62_1 C 1.0498(9) 0.5024(7) 0.8915(4) 0.153(3) Uani 1 1 d D U . . .
H62_1 H 1.110826 0.523662 0.888207 0.183 Uiso 1 1 calc R U . . .
C63_1 C 1.0535(9) 0.4473(7) 0.8717(4) 0.159(3) Uani 1 1 d D U . . .
H63_1 H 1.115946 0.430119 0.854896 0.191 Uiso 1 1 calc R U . . .
C64_1 C 0.9621(10) 0.4187(7) 0.8776(4) 0.166(3) Uani 1 1 d D U . . .
C65_1 C 0.8704(9) 0.4419(6) 0.8992(4) 0.161(4) Uani 1 1 d D U . . .
H65_1 H 0.808497 0.421802 0.900852 0.193 Uiso 1 1 calc R U . . .
C66_1 C 0.8688(8) 0.4977(6) 0.9198(3) 0.150(3) Uani 1 1 d D U . . .
H66_1 H 0.806238 0.515358 0.936360 0.180 Uiso 1 1 calc R U . . .
C67_1 C 0.9643(11) 0.3551(7) 0.8579(4) 0.189(4) Uani 1 1 d D U . . .
C68_1 C 1.0010(12) 0.2937(6) 0.8891(4) 0.200(5) Uani 1 1 d D U . . .
H68A_1 H 1.071751 0.295792 0.897601 0.300 Uiso 1 1 calc R U . . .
H68B_1 H 0.949921 0.290540 0.915122 0.300 Uiso 1 1 calc R U . . .
H68C_1 H 1.005435 0.254827 0.874951 0.300 Uiso 1 1 calc R U . . .
C69_1 C 1.0437(19) 0.3515(9) 0.8156(5) 0.309(10) Uani 1 1 d D U . . .
H69A_1 H 1.023885 0.390562 0.793737 0.464 Uiso 1 1 calc R U . . .
H69B_1 H 1.116859 0.350291 0.822748 0.464 Uiso 1 1 calc R U . . .
H69C_1 H 1.039891 0.311460 0.803820 0.464 Uiso 1 1 calc R U . . .
C70_1 C 0.8541(13) 0.3523(10) 0.8445(7) 0.302(10) Uani 1 1 d D U . . .
H70A_1 H 0.830487 0.392467 0.824203 0.453 Uiso 1 1 calc R U . . .
H70B_1 H 0.858336 0.313452 0.830336 0.453 Uiso 1 1 calc R U . . .
H70C_1 H 0.802822 0.349165 0.870507 0.453 Uiso 1 1 calc R U . . .
C71_1 C 0.8206(7) 0.7606(5) 0.9433(3) 0.155(3) Uani 1 1 d D U . . .
C72_1 C 0.8570(8) 0.8151(5) 0.9201(3) 0.162(5) Uani 1 1 d D U . . .
H72_1 H 0.932022 0.814583 0.914678 0.195 Uiso 1 1 calc R U . . .
C73_1 C 0.7866(8) 0.8725(6) 0.9038(4) 0.164(5) Uani 1 1 d D U . . .
H73_1 H 0.814034 0.908796 0.885891 0.196 Uiso 1 1 calc R U . . .
C74_1 C 0.6756(8) 0.8754(6) 0.9142(4) 0.180(5) Uani 1 1 d D U . . .
C75_1 C 0.6388(9) 0.8216(6) 0.9413(4) 0.175(5) Uani 1 1 d D U . . .
H75_1 H 0.564884 0.823936 0.950991 0.210 Uiso 1 1 calc R U . . .
C76_1 C 0.7101(7) 0.7650(6) 0.9538(3) 0.157(4) Uani 1 1 d D U . . .
H76_1 H 0.683044 0.727486 0.970229 0.188 Uiso 1 1 calc R U . . .
C77_1 C 0.5955(11) 0.9353(6) 0.8960(5) 0.179(4) Uani 1 1 d D U . . .
C78_1 C 0.5126(12) 0.9113(7) 0.8710(6) 0.247(7) Uani 1 1 d D U . . .
H78A_1 H 0.550412 0.891888 0.845954 0.370 Uiso 1 1 calc R U . . .
H78B_1 H 0.477092 0.878024 0.890778 0.370 Uiso 1 1 calc R U . . .
H78C_1 H 0.458880 0.949129 0.860726 0.370 Uiso 1 1 calc R U . . .
C79_1 C 0.6481(14) 0.9862(7) 0.8646(5) 0.230(7) Uani 1 1 d D U . . .
H79A_1 H 0.690083 0.965401 0.840908 0.345 Uiso 1 1 calc R U . . .
H79B_1 H 0.593066 1.021766 0.852557 0.345 Uiso 1 1 calc R U . . .
H79C_1 H 0.695428 1.004598 0.880025 0.345 Uiso 1 1 calc R U . . .
C80_1 C 0.5303(16) 0.9636(8) 0.9329(5) 0.265(8) Uani 1 1 d D U . . .
H80A_1 H 0.497652 0.928779 0.952459 0.398 Uiso 1 1 calc R U . . .
H80B_1 H 0.576275 0.981726 0.949101 0.398 Uiso 1 1 calc R U . . .
H80C_1 H 0.473913 0.998895 0.921633 0.398 Uiso 1 1 calc R U . . .
C81_1 C 0.1974(7) 0.7773(7) 0.8107(4) 0.199(5) Uani 1 1 d D U . . .
H81A_1 H 0.163642 0.803194 0.784747 0.239 Uiso 1 1 calc R U . . .
H81B_1 H 0.184159 0.731181 0.813596 0.239 Uiso 1 1 calc R U . . .
C82_1 C 0.1467(10) 0.8058(9) 0.8506(6) 0.272(8) Uani 1 1 d D U . . .
H82A_1 H 0.068710 0.816974 0.847948 0.326 Uiso 1 1 calc R U . . .
H82B_1 H 0.157142 0.770187 0.876044 0.326 Uiso 1 1 calc R U . . .
C83_1 C 0.1813(12) 0.8641(8) 0.8613(5) 0.244(6) Uani 1 1 d D U . . .
H83A_1 H 0.178291 0.898355 0.834843 0.293 Uiso 1 1 calc R U . . .
H83B_1 H 0.257325 0.851613 0.867324 0.293 Uiso 1 1 calc R U . . .
C84_1 C 0.1224(11) 0.8952(9) 0.8982(5) 0.257(6) Uani 1 1 d D U . . .
H84A_1 H 0.109929 0.860300 0.923298 0.309 Uiso 1 1 calc R U . . .
H84B_1 H 0.051793 0.919079 0.889524 0.309 Uiso 1 1 calc R U . . .
C85_1 C 0.183(2) 0.9431(15) 0.9118(9) 0.370(14) Uani 1 1 d D U . . .
H85A_1 H 0.189127 0.981255 0.888223 0.444 Uiso 1 1 calc R U . . .
H85B_1 H 0.256286 0.920950 0.918448 0.444 Uiso 1 1 calc R U . . .
C86_1 C 0.1201(17) 0.9658(14) 0.9521(8) 0.376(13) Uani 1 1 d D U . . .
H86A_1 H 0.105468 0.926354 0.973360 0.451 Uiso 1 1 calc R U . . .
H86B_1 H 0.050316 0.991609 0.943912 0.451 Uiso 1 1 calc R U . . .
C87_1 C 0.177(2) 1.0083(12) 0.9745(7) 0.371(13) Uani 1 1 d D U . . .
H87A_1 H 0.139215 1.013644 1.003603 0.445 Uiso 1 1 calc R U . . .
H87B_1 H 0.251471 0.986856 0.978350 0.445 Uiso 1 1 calc R U . . .
C88_1 C 0.174(3) 1.0758(13) 0.9453(8) 0.427(19) Uani 1 1 d D U . . .
H88A_1 H 0.220781 1.070675 0.918007 0.512 Uiso 1 1 calc R U . . .
H88B_1 H 0.100406 1.093288 0.937538 0.512 Uiso 1 1 calc R U . . .
C89_1 C 0.212(3) 1.1238(15) 0.9681(8) 0.45(2) Uani 1 1 d D U . . .
H89A_1 H 0.150381 1.158229 0.974010 0.542 Uiso 1 1 calc R U . . .
H89B_1 H 0.234139 1.099719 0.996779 0.542 Uiso 1 1 calc R U . . .
C90_1 C 0.303(3) 1.1580(13) 0.9459(7) 0.47(2) Uani 1 1 d D U . . .
H90A_1 H 0.318742 1.187668 0.964429 0.701 Uiso 1 1 calc R U . . .
H90B_1 H 0.365996 1.125029 0.940809 0.701 Uiso 1 1 calc R U . . .
H90C_1 H 0.281837 1.183820 0.917931 0.701 Uiso 1 1 calc R U . . .
C91_1 C 0.9700(6) 0.8903(6) 0.7305(3) 0.186(4) Uani 1 1 d D U . . .
H91A_1 H 1.015878 0.846259 0.732495 0.223 Uiso 1 1 calc R U . . .
H91B_1 H 0.991926 0.916969 0.702456 0.223 Uiso 1 1 calc R U . . .
C92_1 C 0.9886(10) 0.9227(6) 0.7667(4) 0.210(5) Uani 1 1 d D U . . .
H92A_1 H 0.964997 0.896541 0.794664 0.252 Uiso 1 1 calc R U . . .
H92B_1 H 1.066462 0.922386 0.766329 0.252 Uiso 1 1 calc R U . . .
C93_1 C 0.9330(11) 0.9912(6) 0.7648(5) 0.230(6) Uani 1 1 d D U . . .
H93A_1 H 0.855016 0.991355 0.765950 0.276 Uiso 1 1 calc R U . . .
H93B_1 H 0.955028 1.017036 0.736414 0.276 Uiso 1 1 calc R U . . .
C94_1 C 0.9539(9) 1.0257(7) 0.8010(4) 0.202(4) Uani 1 1 d D U . . .
H94A_1 H 0.929413 1.000057 0.829107 0.242 Uiso 1 1 calc R U . . .
H94B_1 H 1.032358 1.022736 0.800573 0.242 Uiso 1 1 calc R U . . .
C95_1 C 0.904(2) 1.0970(9) 0.8012(7) 0.339(11) Uani 1 1 d D U . . .
H95A_1 H 0.825737 1.100226 0.802831 0.407 Uiso 1 1 calc R U . . .
H95B_1 H 0.927239 1.122956 0.772946 0.407 Uiso 1 1 calc R U . . .
C96_1 C 0.9316(16) 1.1295(12) 0.8381(8) 0.331(11) Uani 1 1 d D U . . .
H96A_1 H 1.008498 1.114562 0.842153 0.398 Uiso 1 1 calc R U . . .
H96B_1 H 0.921775 1.177926 0.828197 0.398 Uiso 1 1 calc R U . . .
C97_1 C 0.8694(18) 1.1170(11) 0.8820(7) 0.313(10) Uani 1 1 d D U . . .
H97A_1 H 0.902893 1.135128 0.903194 0.376 Uiso 1 1 calc R U . . .
H97B_1 H 0.876257 1.068563 0.891504 0.376 Uiso 1 1 calc R U . . .
C98_1 C 0.7509(18) 1.1462(15) 0.8839(9) 0.353(15) Uani 1 1 d D U . . .
H98A_1 H 0.717893 1.131540 0.860931 0.424 Uiso 1 1 calc R U . . .
H98B_1 H 0.743164 1.195020 0.877603 0.424 Uiso 1 1 calc R U . . .
C99_1 C 0.691(2) 1.126(2) 0.9280(9) 0.41(2) Uani 1 1 d D U . . .
H99A_1 H 0.717791 1.144908 0.950612 0.496 Uiso 1 1 calc R U . . .
H99B_1 H 0.704604 1.077077 0.935933 0.496 Uiso 1 1 calc R U . . .
C100_1 C 0.568(2) 1.1502(17) 0.9271(11) 0.42(2) Uani 1 1 d D U . . .
H10A_1 H 0.531315 1.136488 0.955785 0.623 Uiso 1 1 calc R U . . .
H10B_1 H 0.553909 1.198552 0.919721 0.623 Uiso 1 1 calc R U . . .
H10C_1 H 0.540735 1.130785 0.905056 0.623 Uiso 1 1 calc R U . . .
O1_2 O 0.5718(5) 0.4546(4) 0.8886(2) 0.159(3) Uani 1 1 d D U . . .
O2_2 O 0.2648(5) 0.5401(4) 0.8233(2) 0.161(3) Uani 1 1 d D U . . .
O3_2 O 0.7244(5) 0.8750(4) 0.5711(2) 0.168(3) Uani 1 1 d D U . . .
O4_2 O 1.0230(5) 0.7967(4) 0.6429(2) 0.165(3) Uani 1 1 d D U . . .
N1_2 N 0.4161(5) 0.4997(4) 0.8572(2) 0.148(3) Uani 1 1 d D U . . .
N2_2 N 0.8767(5) 0.8321(4) 0.6062(2) 0.149(3) Uani 1 1 d D U . . .
C1_2 C 0.6920(6) 0.5370(5) 0.8294(3) 0.142(4) Uani 1 1 d D U . . .
H1_2 H 0.725708 0.507744 0.852579 0.171 Uiso 1 1 calc R U . . .
C2_2 C 0.5876(6) 0.5392(5) 0.8271(3) 0.146(4) Uani 1 1 d D U . . .
C3_2 C 0.5318(6) 0.5828(5) 0.7945(3) 0.140(4) Uani 1 1 d D U . . .
C4_2 C 0.5904(6) 0.6234(5) 0.7625(3) 0.147(4) Uani 1 1 d D U . . .
C5_2 C 0.4223(6) 0.5852(5) 0.7922(3) 0.140(4) Uani 1 1 d D U . . .
C6_2 C 0.3704(7) 0.6299(6) 0.7602(3) 0.181(6) Uani 1 1 d D U . . .
H6_2 H 0.295546 0.631863 0.759599 0.217 Uiso 1 1 calc R U . . .
C7_2 C 0.4239(6) 0.6729(6) 0.7283(3) 0.144(4) Uani 1 1 d D U . . .
C8_2 C 0.5345(6) 0.6719(5) 0.7298(3) 0.141(4) Uani 1 1 d D U . . .
C9_2 C 0.3696(7) 0.7188(6) 0.6944(3) 0.182(5) Uani 1 1 d D U . . .
C10_2 C 0.4270(6) 0.7616(6) 0.6660(3) 0.159(5) Uani 1 1 d D U . . .
H10_2 H 0.390080 0.793773 0.645130 0.190 Uiso 1 1 calc R U . . .
C11_2 C 0.5364(6) 0.7594(5) 0.6668(3) 0.140(4) Uani 1 1 d D U . . .
C12_2 C 0.5906(6) 0.7150(5) 0.6998(3) 0.146(4) Uani 1 1 d D U . . .
C13_2 C 0.5974(6) 0.8014(5) 0.6370(3) 0.148(4) Uani 1 1 d D U . . .
H13_2 H 0.562248 0.831966 0.614824 0.178 Uiso 1 1 calc R U . . .
C14_2 C 0.7045(6) 0.7999(6) 0.6389(3) 0.153(5) Uani 1 1 d D U . . .
C15_2 C 0.7588(6) 0.7543(5) 0.6713(3) 0.139(4) Uani 1 1 d D U . . .
C16_2 C 0.7020(6) 0.7117(5) 0.7014(3) 0.146(4) Uani 1 1 d D U . . .
C17_2 C 0.8675(6) 0.7515(5) 0.6731(3) 0.146(4) Uani 1 1 d D U . . .
C18_2 C 0.9225(7) 0.7088(5) 0.7050(3) 0.157(5) Uani 1 1 d D U . . .
H18_2 H 0.996924 0.708285 0.705688 0.188 Uiso 1 1 calc R U . . .
C19_2 C 0.8677(6) 0.6653(6) 0.7372(3) 0.156(5) Uani 1 1 d D U . . .
C20_2 C 0.7567(6) 0.6658(6) 0.7348(3) 0.155(5) Uani 1 1 d D U . . .
C21_2 C 0.9237(6) 0.6174(6) 0.7703(3) 0.154(4) Uani 1 1 d D U . . .
C22_2 C 0.8641(6) 0.5774(6) 0.8003(3) 0.162(5) Uani 1 1 d D U . . .
H22_2 H 0.899191 0.548749 0.823324 0.195 Uiso 1 1 calc R U . . .
C23_2 C 0.7552(6) 0.5769(6) 0.7984(3) 0.152(5) Uani 1 1 d D U . . .
C24_2 C 0.7002(6) 0.6228(5) 0.7655(3) 0.141(4) Uani 1 1 d D U . . .
C25_2 C 0.5288(6) 0.4951(5) 0.8599(3) 0.144(4) Uani 1 1 d D U . . .
C26_2 C 0.3625(7) 0.5414(6) 0.8237(3) 0.153(5) Uani 1 1 d D U . . .
C27_2 C 0.7633(7) 0.8399(6) 0.6028(3) 0.153(5) Uani 1 1 d D U . . .
C28_2 C 0.9292(7) 0.7940(6) 0.6410(3) 0.170(5) Uani 1 1 d D U . . .
C29_2 C 0.3632(7) 0.4507(6) 0.8862(3) 0.144(3) Uani 1 1 d D U . . .
C30_2 C 0.3199(7) 0.4619(6) 0.9264(3) 0.144(3) Uani 1 1 d D U . . .
C31_2 C 0.2689(7) 0.4093(6) 0.9524(3) 0.149(3) Uani 1 1 d D U . . .
H31_2 H 0.235375 0.414938 0.980570 0.178 Uiso 1 1 calc R U . . .
C32_2 C 0.2680(9) 0.3522(7) 0.9373(3) 0.159(4) Uani 1 1 d D U . . .
H32_2 H 0.232345 0.319082 0.954882 0.191 Uiso 1 1 calc R U . . .
C33_2 C 0.3169(7) 0.3414(6) 0.8976(3) 0.157(3) Uani 1 1 d D U . . .
H33_2 H 0.318540 0.300176 0.888252 0.188 Uiso 1 1 calc R U . . .
C34_2 C 0.3649(7) 0.3910(6) 0.8706(3) 0.147(3) Uani 1 1 d D U . . .
C35_2 C 0.3197(7) 0.5233(6) 0.9453(3) 0.144(3) Uani 1 1 d D U . . .
C36_2 C 0.2891(8) 0.5859(6) 0.9228(3) 0.149(3) Uani 1 1 d D U . . .
H36_2 H 0.264579 0.591209 0.894646 0.178 Uiso 1 1 calc R U . . .
C37_2 C 0.2943(8) 0.6413(6) 0.9413(3) 0.151(4) Uani 1 1 d D U . . .
H37_2 H 0.265746 0.684169 0.927364 0.181 Uiso 1 1 calc R U . . .
C38_2 C 0.3416(8) 0.6339(6) 0.9805(3) 0.151(3) Uani 1 1 d D U . . .
C39_2 C 0.3658(8) 0.5710(6) 1.0039(3) 0.153(4) Uani 1 1 d D U . . .
H39_2 H 0.385491 0.565754 1.032797 0.183 Uiso 1 1 calc R U . . .
C40_2 C 0.3616(8) 0.5157(6) 0.9857(3) 0.149(3) Uani 1 1 d D U . . .
H40_2 H 0.387116 0.472752 1.000503 0.179 Uiso 1 1 calc R U . . .
C41_2 C 0.3527(9) 0.6943(6) 0.9997(4) 0.171(4) Uani 1 1 d D U . . .
C42_2 C 0.3638(14) 0.7536(7) 0.9653(4) 0.229(7) Uani 1 1 d D U . . .
H42A_2 H 0.427012 0.743194 0.945020 0.344 Uiso 1 1 calc R U . . .
H42B_2 H 0.299823 0.765286 0.949211 0.344 Uiso 1 1 calc R U . . .
H42C_2 H 0.371879 0.790872 0.979115 0.344 Uiso 1 1 calc R U . . .
C43_2 C 0.4555(18) 0.6821(9) 1.0223(8) 0.373(14) Uani 1 1 d D U . . .
H43A_2 H 0.516539 0.668387 1.001841 0.560 Uiso 1 1 calc R U . . .
H43B_2 H 0.464853 0.722890 1.031823 0.560 Uiso 1 1 calc R U . . .
H43C_2 H 0.451214 0.647133 1.047630 0.560 Uiso 1 1 calc R U . . .
C44_2 C 0.2573(19) 0.7149(12) 1.0277(8) 0.403(15) Uani 1 1 d D U . . .
H44A_2 H 0.244913 0.678315 1.051128 0.604 Uiso 1 1 calc R U . . .
H44B_2 H 0.267465 0.752965 1.040313 0.604 Uiso 1 1 calc R U . . .
H44C_2 H 0.195409 0.727379 1.010409 0.604 Uiso 1 1 calc R U . . .
C45_2 C 0.4235(7) 0.3792(6) 0.8285(3) 0.162(3) Uani 1 1 d D U . . .
C46_2 C 0.5298(8) 0.3456(7) 0.8267(4) 0.180(5) Uani 1 1 d D U . . .
H46_2 H 0.559163 0.325984 0.853443 0.216 Uiso 1 1 calc R U . . .
C47_2 C 0.5919(9) 0.3400(8) 0.7893(4) 0.206(6) Uani 1 1 d D U . . .
H47_2 H 0.665415 0.321081 0.789886 0.247 Uiso 1 1 calc R U . . .
C48_2 C 0.5476(10) 0.3620(7) 0.7497(4) 0.207(5) Uani 1 1 d D U . . .
C49_2 C 0.4410(10) 0.3963(7) 0.7505(4) 0.196(6) Uani 1 1 d D U . . .
H49_2 H 0.411216 0.416320 0.723987 0.235 Uiso 1 1 calc R U . . .
C50_2 C 0.3827(9) 0.4004(7) 0.7884(4) 0.203(6) Uani 1 1 d D U . . .
H50_2 H 0.309032 0.418923 0.787937 0.244 Uiso 1 1 calc R U . . .
C51_2 C 0.6104(12) 0.3592(8) 0.7051(4) 0.219(6) Uani 1 1 d D U . . .
C52_2 C 0.7261(11) 0.3263(10) 0.7103(5) 0.270(9) Uani 1 1 d D U . . .
H52A_2 H 0.727501 0.280707 0.725394 0.405 Uiso 1 1 calc R U . . .
H52B_2 H 0.765681 0.326064 0.681435 0.405 Uiso 1 1 calc R U . . .
H52C_2 H 0.759397 0.350998 0.727366 0.405 Uiso 1 1 calc R U . . .
C53_2 C 0.6265(16) 0.4250(9) 0.6824(5) 0.274(8) Uani 1 1 d D U . . .
H53A_2 H 0.659517 0.446922 0.701310 0.412 Uiso 1 1 calc R U . . .
H53B_2 H 0.673610 0.420690 0.655526 0.412 Uiso 1 1 calc R U . . .
H53C_2 H 0.557357 0.451316 0.675141 0.412 Uiso 1 1 calc R U . . .
C54_2 C 0.5601(15) 0.3251(9) 0.6766(5) 0.265(7) Uani 1 1 d D U . . .
H54A_2 H 0.549584 0.281129 0.692079 0.398 Uiso 1 1 calc R U . . .
H54B_2 H 0.490746 0.351208 0.669344 0.398 Uiso 1 1 calc R U . . .
H54C_2 H 0.606999 0.320582 0.649729 0.398 Uiso 1 1 calc R U . . .
C55_2 C 0.9465(8) 0.8524(6) 0.5675(3) 0.150(3) Uani 1 1 d D U . . .
C56_2 C 0.9781(7) 0.9140(6) 0.5611(3) 0.154(3) Uani 1 1 d D U . . .
C57_2 C 1.0637(8) 0.9239(7) 0.5270(3) 0.156(4) Uani 1 1 d D U . . .
H57_2 H 1.090267 0.964759 0.520740 0.187 Uiso 1 1 calc R U . . .
C58_2 C 1.1072(9) 0.8726(6) 0.5031(4) 0.161(4) Uani 1 1 d D U . . .
H58_2 H 1.161945 0.879618 0.480174 0.193 Uiso 1 1 calc R U . . .
C59_2 C 1.0733(8) 0.8140(6) 0.5120(3) 0.165(4) Uani 1 1 d D U . . .
H59_2 H 1.107014 0.780497 0.495517 0.197 Uiso 1 1 calc R U . . .
C60_2 C 0.9919(8) 0.7992(6) 0.5438(3) 0.153(3) Uani 1 1 d D U . . .
C61_2 C 0.9309(8) 0.9701(6) 0.5857(3) 0.153(3) Uani 1 1 d D U . . .
C62_2 C 0.9929(9) 0.9918(7) 0.6096(4) 0.162(3) Uani 1 1 d D U . . .
H62_2 H 1.063940 0.969159 0.612712 0.194 Uiso 1 1 calc R U . . .
C63_2 C 0.9559(9) 1.0468(7) 0.6302(4) 0.163(3) Uani 1 1 d D U . . .
H63_2 H 1.000601 1.062475 0.646870 0.195 Uiso 1 1 calc R U . . .
C64_2 C 0.8534(9) 1.0772(7) 0.6254(4) 0.168(3) Uani 1 1 d D U . . .
C65_2 C 0.7892(9) 1.0582(6) 0.6015(4) 0.161(4) Uani 1 1 d D U . . .
H65_2 H 0.719499 1.082617 0.597744 0.194 Uiso 1 1 calc R U . . .
C66_2 C 0.8256(8) 1.0008(6) 0.5814(3) 0.159(3) Uani 1 1 d D U . . .
H66_2 H 0.779759 0.984217 0.565789 0.191 Uiso 1 1 calc R U . . .
C67_2 C 0.8114(10) 1.1399(7) 0.6471(4) 0.181(4) Uani 1 1 d D U . . .
C68_2 C 0.7948(12) 1.2006(6) 0.6142(4) 0.202(5) Uani 1 1 d D U . . .
H68A_2 H 0.861606 1.205028 0.595693 0.302 Uiso 1 1 calc R U . . .
H68B_2 H 0.738735 1.197592 0.596052 0.302 Uiso 1 1 calc R U . . .
H68C_2 H 0.772890 1.239245 0.628969 0.302 Uiso 1 1 calc R U . . .
C69_2 C 0.8938(11) 1.1552(7) 0.6763(4) 0.206(5) Uani 1 1 d D U . . .
H69A_2 H 0.910050 1.117388 0.699389 0.309 Uiso 1 1 calc R U . . .
H69B_2 H 0.959748 1.163287 0.658146 0.309 Uiso 1 1 calc R U . . .
H69C_2 H 0.862596 1.194571 0.689425 0.309 Uiso 1 1 calc R U . . .
C70_2 C 0.7109(12) 1.1298(8) 0.6769(5) 0.229(6) Uani 1 1 d D U . . .
H70A_2 H 0.725571 1.089281 0.698109 0.343 Uiso 1 1 calc R U . . .
H70B_2 H 0.688065 1.167712 0.692441 0.343 Uiso 1 1 calc R U . . .
H70C_2 H 0.653910 1.126059 0.659525 0.343 Uiso 1 1 calc R U . . .
C71_2 C 0.9507(8) 0.7374(6) 0.5551(3) 0.162(4) Uani 1 1 d D U . . .
C72_2 C 0.8528(9) 0.7306(6) 0.5459(4) 0.177(5) Uani 1 1 d D U . . .
H72_2 H 0.811849 0.766285 0.528621 0.212 Uiso 1 1 calc R U . . .
C73_2 C 0.8099(9) 0.6720(6) 0.5614(5) 0.198(6) Uani 1 1 d D U . . .
H73_2 H 0.737541 0.670600 0.557653 0.238 Uiso 1 1 calc R U . . .
C74_2 C 0.8722(11) 0.6168(7) 0.5820(6) 0.222(7) Uani 1 1 d D U . . .
C75_2 C 0.9774(11) 0.6215(7) 0.5877(5) 0.220(7) Uani 1 1 d D U . . .
H75_2 H 1.022742 0.583981 0.601227 0.264 Uiso 1 1 calc R U . . .
C76_2 C 1.0157(10) 0.6803(6) 0.5739(4) 0.193(6) Uani 1 1 d D U . . .
H76_2 H 1.088077 0.682132 0.577270 0.232 Uiso 1 1 calc R U . . .
C77_2 C 0.8169(16) 0.5558(9) 0.5968(8) 0.302(10) Uani 1 1 d D U . . .
C78_2 C 0.7019(17) 0.5769(11) 0.6206(10) 0.391(15) Uani 1 1 d D U . . .
H78A_2 H 0.655275 0.604312 0.599262 0.587 Uiso 1 1 calc R U . . .
H78B_2 H 0.671114 0.537193 0.633579 0.587 Uiso 1 1 calc R U . . .
H78C_2 H 0.708250 0.602141 0.643480 0.587 Uiso 1 1 calc R U . . .
C79_2 C 0.799(4) 0.5225(16) 0.5604(11) 0.55(2) Uani 1 1 d D U . . .
H79A_2 H 0.755716 0.554229 0.539675 0.832 Uiso 1 1 calc R U . . .
H79B_2 H 0.867872 0.506184 0.545451 0.832 Uiso 1 1 calc R U . . .
H79C_2 H 0.760864 0.485273 0.572195 0.832 Uiso 1 1 calc R U . . .
C80_2 C 0.879(2) 0.5159(11) 0.6305(11) 0.52(2) Uani 1 1 d D U . . .
H80A_2 H 0.885831 0.542782 0.652497 0.779 Uiso 1 1 calc R U . . .
H80B_2 H 0.843773 0.478396 0.644333 0.779 Uiso 1 1 calc R U . . .
H80C_2 H 0.950781 0.499307 0.617589 0.779 Uiso 1 1 calc R U . . .
C81_2 C 0.2544(6) 0.7188(5) 0.6866(3) 0.166(3) Uani 1 1 d D U . . .
H81A_2 H 0.215293 0.764719 0.682899 0.199 Uiso 1 1 calc R U . . .
H81B_2 H 0.219232 0.693085 0.712332 0.199 Uiso 1 1 calc R U . . .
C82_2 C 0.2496(9) 0.6885(6) 0.6461(4) 0.191(4) Uani 1 1 d D U . . .
H82A_2 H 0.174105 0.685268 0.643589 0.230 Uiso 1 1 calc R U . . .
H82B_2 H 0.273905 0.718616 0.620102 0.230 Uiso 1 1 calc R U . . .
C83_2 C 0.3160(11) 0.6210(6) 0.6459(4) 0.202(4) Uani 1 1 d D U . . .
H83A_2 H 0.295572 0.591369 0.672905 0.242 Uiso 1 1 calc R U . . .
H83B_2 H 0.392437 0.624504 0.645954 0.242 Uiso 1 1 calc R U . . .
C84_2 C 0.3019(10) 0.5906(6) 0.6063(4) 0.199(4) Uani 1 1 d D U . . .
H84A_2 H 0.227129 0.582716 0.607806 0.239 Uiso 1 1 calc R U . . .
H84B_2 H 0.315492 0.622067 0.579307 0.239 Uiso 1 1 calc R U . . .
C85_2 C 0.3777(13) 0.5259(8) 0.6045(5) 0.233(6) Uani 1 1 d D U . . .
H85A_2 H 0.452024 0.533018 0.605413 0.280 Uiso 1 1 calc R U . . .
H85B_2 H 0.360106 0.493175 0.630278 0.280 Uiso 1 1 calc R U . . .
C86_2 C 0.3695(15) 0.4990(9) 0.5633(6) 0.261(7) Uani 1 1 d D U . . .
H86A_2 H 0.389825 0.531686 0.537906 0.314 Uiso 1 1 calc R U . . .
H86B_2 H 0.293748 0.495336 0.561867 0.314 Uiso 1 1 calc R U . . .
C87_2 C 0.4382(15) 0.4318(11) 0.5586(10) 0.334(12) Uani 1 1 d D U . . .
H87A_2 H 0.423736 0.418048 0.531473 0.401 Uiso 1 1 calc R U . . .
H87B_2 H 0.417446 0.398413 0.583461 0.401 Uiso 1 1 calc R U . . .
C88_2 C 0.5590(13) 0.4333(8) 0.5574(5) 0.234(8) Uani 1 1 d D U . . .
H88A_2 H 0.576940 0.472774 0.537018 0.281 Uiso 1 1 calc R U . . .
H88B_2 H 0.576327 0.437042 0.586802 0.281 Uiso 1 1 calc R U . . .
C89_2 C 0.6266(16) 0.3712(10) 0.5429(7) 0.284(11) Uani 1 1 d D U . . .
H89A_2 H 0.605905 0.332196 0.563066 0.341 Uiso 1 1 calc R U . . .
H89B_2 H 0.608239 0.368233 0.513552 0.341 Uiso 1 1 calc R U . . .
C90_2 C 0.7479(16) 0.3667(11) 0.5412(8) 0.315(12) Uani 1 1 d D U . . .
H90A_2 H 0.783112 0.325175 0.531573 0.473 Uiso 1 1 calc R U . . .
H90B_2 H 0.770308 0.404134 0.520603 0.473 Uiso 1 1 calc R U . . .
H90C_2 H 0.767966 0.367982 0.570275 0.473 Uiso 1 1 calc R U . . .
C91_2 C 1.0439(7) 0.6089(6) 0.7708(3) 0.180(4) Uani 1 1 d D U . . .
H91A_2 H 1.064809 0.653059 0.768255 0.217 Uiso 1 1 calc R U . . .
H91B_2 H 1.063878 0.583309 0.799331 0.217 Uiso 1 1 calc R U . . .
C92_2 C 1.1056(8) 0.5747(6) 0.7354(4) 0.195(4) Uani 1 1 d D U . . .
H92A_2 H 1.182822 0.574739 0.736653 0.234 Uiso 1 1 calc R U . . .
H92B_2 H 1.085405 0.600136 0.706906 0.234 Uiso 1 1 calc R U . . .
C93_2 C 1.0882(12) 0.5044(6) 0.7378(4) 0.221(5) Uani 1 1 d D U . . .
H93A_2 H 1.011522 0.504216 0.735605 0.266 Uiso 1 1 calc R U . . .
H93B_2 H 1.106790 0.478982 0.766558 0.266 Uiso 1 1 calc R U . . .
C94_2 C 1.1558(11) 0.4701(7) 0.7014(4) 0.216(5) Uani 1 1 d D U . . .
H94A_2 H 1.138444 0.497052 0.672997 0.259 Uiso 1 1 calc R U . . .
H94B_2 H 1.232198 0.470344 0.704276 0.259 Uiso 1 1 calc R U . . .
C95_2 C 1.1421(16) 0.3994(9) 0.7004(7) 0.291(9) Uani 1 1 d D U . . .
H95A_2 H 1.065828 0.398175 0.697887 0.349 Uiso 1 1 calc R U . . .
H95B_2 H 1.162165 0.371323 0.728151 0.349 Uiso 1 1 calc R U . . .
C96_2 C 1.2103(15) 0.3707(14) 0.6624(8) 0.356(13) Uani 1 1 d D U . . .
H96A_2 H 1.252981 0.404414 0.646654 0.427 Uiso 1 1 calc R U . . .
H96B_2 H 1.261342 0.332128 0.674745 0.427 Uiso 1 1 calc R U . . .
C97_2 C 1.153(3) 0.349(3) 0.6297(9) 0.58(4) Uani 1 1 d D U . . .
H97A_2 H 1.089125 0.382817 0.622363 0.691 Uiso 1 1 calc R U . . .
H97B_2 H 1.127621 0.306894 0.642316 0.691 Uiso 1 1 calc R U . . .
C98_2 C 1.227(2) 0.340(2) 0.5881(10) 0.51(2) Uani 1 1 d D U . . .
H98A_2 H 1.286142 0.366316 0.586227 0.613 Uiso 1 1 calc R U . . .
H98B_2 H 1.259293 0.293185 0.589078 0.613 Uiso 1 1 calc R U . . .
C99_2 C 1.164(3) 0.364(2) 0.5480(8) 0.55(3) Uani 1 1 d D U . . .
H99A_2 H 1.203451 0.344843 0.522791 0.656 Uiso 1 1 calc R U . . .
H99B_2 H 1.155758 0.412775 0.540594 0.656 Uiso 1 1 calc R U . . .
C100_2 C 1.051(3) 0.3427(13) 0.5570(13) 0.44(2) Uani 1 1 d D U . . .
H10A_2 H 1.011329 0.358273 0.530974 0.661 Uiso 1 1 calc R U . . .
H10B_2 H 1.058474 0.294394 0.563861 0.661 Uiso 1 1 calc R U . . .
H10C_2 H 1.010844 0.362235 0.581640 0.661 Uiso 1 1 calc R U . . .


_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
O1_1 C25_1 1.205(8) . ?
O2_1 C26_1 1.229(9) . ?
O3_1 C27_1 1.211(8) . ?
O4_1 C28_1 1.209(9) . ?
N1_1 C26_1 1.405(9) . ?
N1_1 C25_1 1.410(9) . ?
N1_1 C29_1 1.471(10) . ?
N2_1 C28_1 1.401(9) . ?
N2_1 C27_1 1.405(9) . ?
N2_1 C55_1 1.456(10) . ?
C1_1 C2_1 1.330(10) . ?
C1_1 C23_1 1.432(10) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.420(10) . ?
C2_1 C25_1 1.482(9) . ?
C3_1 C5_1 1.388(10) . ?
C3_1 C4_1 1.411(10) . ?
C4_1 C24_1 1.400(10) . ?
C4_1 C8_1 1.435(9) . ?
C5_1 C6_1 1.380(10) . ?
C5_1 C26_1 1.474(10) . ?
C6_1 C7_1 1.416(10) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.422(10) . ?
C7_1 C9_1 1.440(10) . ?
C8_1 C12_1 1.408(9) . ?
C9_1 C10_1 1.380(10) . ?
C9_1 C81_1 1.508(11) . ?
C10_1 C11_1 1.408(10) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.395(9) . ?
C11_1 C13_1 1.437(10) . ?
C12_1 C16_1 1.420(10) . ?
C13_1 C14_1 1.372(10) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.422(9) . ?
C14_1 C27_1 1.498(9) . ?
C15_1 C17_1 1.396(10) . ?
C15_1 C16_1 1.399(10) . ?
C16_1 C20_1 1.428(9) . ?
C17_1 C18_1 1.364(10) . ?
C17_1 C28_1 1.486(10) . ?
C18_1 C19_1 1.433(10) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.402(10) . ?
C19_1 C21_1 1.468(10) . ?
C20_1 C24_1 1.426(10) . ?
C21_1 C22_1 1.369(10) . ?
C21_1 C91_1 1.509(10) . ?
C22_1 C23_1 1.420(10) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.414(10) . ?
C29_1 C30_1 1.381(14) . ?
C29_1 C34_1 1.392(14) . ?
C30_1 C31_1 1.456(12) . ?
C30_1 C35_1 1.511(14) . ?
C31_1 C32_1 1.380(14) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.376(14) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.392(11) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C45_1 1.481(14) . ?
C35_1 C40_1 1.381(13) . ?
C35_1 C36_1 1.383(12) . ?
C36_1 C37_1 1.402(14) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.429(13) . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.383(13) . ?
C38_1 C41_1 1.534(15) . ?
C39_1 C40_1 1.380(14) . ?
C39_1 H39_1 0.9500 . ?
C40_1 H40_1 0.9500 . ?
C41_1 C44_1 1.497(15) . ?
C41_1 C42_1 1.500(12) . ?
C41_1 C43_1 1.563(14) . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 H43A_1 0.9800 . ?
C43_1 H43B_1 0.9800 . ?
C43_1 H43C_1 0.9800 . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?
C45_1 C50_1 1.397(12) . ?
C45_1 C46_1 1.402(12) . ?
C46_1 C47_1 1.323(14) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.381(13) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C49_1 1.414(13) . ?
C48_1 C51_1 1.513(15) . ?
C49_1 C50_1 1.338(14) . ?
C49_1 H49_1 0.9500 . ?
C50_1 H50_1 0.9500 . ?
C51_1 C53_1 1.443(19) . ?
C51_1 C54_1 1.485(16) . ?
C51_1 C52_1 1.545(18) . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C53_1 H53A_1 0.9800 . ?
C53_1 H53B_1 0.9800 . ?
C53_1 H53C_1 0.9800 . ?
C54_1 H54A_1 0.9800 . ?
C54_1 H54B_1 0.9800 . ?
C54_1 H54C_1 0.9800 . ?
C55_1 C56_1 1.403(13) . ?
C55_1 C60_1 1.436(13) . ?
C56_1 C57_1 1.462(11) . ?
C56_1 C61_1 1.510(13) . ?
C57_1 C58_1 1.438(13) . ?
C57_1 H57_1 0.9500 . ?
C58_1 C59_1 1.339(12) . ?
C58_1 H58_1 0.9500 . ?
C59_1 C60_1 1.399(11) . ?
C59_1 H59_1 0.9500 . ?
C60_1 C71_1 1.456(12) . ?
C61_1 C62_1 1.338(13) . ?
C61_1 C66_1 1.387(12) . ?
C62_1 C63_1 1.386(14) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.381(14) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.335(15) . ?
C64_1 C67_1 1.548(15) . ?
C65_1 C66_1 1.421(14) . ?
C65_1 H65_1 0.9500 . ?
C66_1 H66_1 0.9500 . ?
C67_1 C68_1 1.501(13) . ?
C67_1 C70_1 1.528(16) . ?
C67_1 C69_1 1.572(17) . ?
C68_1 H68A_1 0.9800 . ?
C68_1 H68B_1 0.9800 . ?
C68_1 H68C_1 0.9800 . ?
C69_1 H69A_1 0.9800 . ?
C69_1 H69B_1 0.9800 . ?
C69_1 H69C_1 0.9800 . ?
C70_1 H70A_1 0.9800 . ?
C70_1 H70B_1 0.9800 . ?
C70_1 H70C_1 0.9800 . ?
C71_1 C72_1 1.357(11) . ?
C71_1 C76_1 1.398(12) . ?
C72_1 C73_1 1.416(12) . ?
C72_1 H72_1 0.9500 . ?
C73_1 C74_1 1.407(13) . ?
C73_1 H73_1 0.9500 . ?
C74_1 C75_1 1.395(12) . ?
C74_1 C77_1 1.533(14) . ?
C75_1 C76_1 1.381(12) . ?
C75_1 H75_1 0.9500 . ?
C76_1 H76_1 0.9500 . ?
C77_1 C80_1 1.486(17) . ?
C77_1 C79_1 1.504(17) . ?
C77_1 C78_1 1.583(17) . ?
C78_1 H78A_1 0.9800 . ?
C78_1 H78B_1 0.9800 . ?
C78_1 H78C_1 0.9800 . ?
C79_1 H79A_1 0.9800 . ?
C79_1 H79B_1 0.9800 . ?
C79_1 H79C_1 0.9800 . ?
C80_1 H80A_1 0.9800 . ?
C80_1 H80B_1 0.9800 . ?
C80_1 H80C_1 0.9800 . ?
C81_1 C82_1 1.504(12) . ?
C81_1 H81A_1 0.9900 . ?
C81_1 H81B_1 0.9900 . ?
C82_1 C83_1 1.465(13) . ?
C82_1 H82A_1 0.9900 . ?
C82_1 H82B_1 0.9900 . ?
C83_1 C84_1 1.482(12) . ?
C83_1 H83A_1 0.9900 . ?
C83_1 H83B_1 0.9900 . ?
C84_1 C85_1 1.511(13) . ?
C84_1 H84A_1 0.9900 . ?
C84_1 H84B_1 0.9900 . ?
C85_1 C86_1 1.515(14) . ?
C85_1 H85A_1 0.9900 . ?
C85_1 H85B_1 0.9900 . ?
C86_1 C87_1 1.537(14) . ?
C86_1 H86A_1 0.9900 . ?
C86_1 H86B_1 0.9900 . ?
C87_1 C88_1 1.531(15) . ?
C87_1 H87A_1 0.9900 . ?
C87_1 H87B_1 0.9900 . ?
C88_1 C89_1 1.500(14) . ?
C88_1 H88A_1 0.9900 . ?
C88_1 H88B_1 0.9900 . ?
C89_1 C90_1 1.497(15) . ?
C89_1 H89A_1 0.9900 . ?
C89_1 H89B_1 0.9900 . ?
C90_1 H90A_1 0.9800 . ?
C90_1 H90B_1 0.9800 . ?
C90_1 H90C_1 0.9800 . ?
C91_1 C92_1 1.478(12) . ?
C91_1 H91A_1 0.9900 . ?
C91_1 H91B_1 0.9900 . ?
C92_1 C93_1 1.469(12) . ?
C92_1 H92A_1 0.9900 . ?
C92_1 H92B_1 0.9900 . ?
C93_1 C94_1 1.516(12) . ?
C93_1 H93A_1 0.9900 . ?
C93_1 H93B_1 0.9900 . ?
C94_1 C95_1 1.505(13) . ?
C94_1 H94A_1 0.9900 . ?
C94_1 H94B_1 0.9900 . ?
C95_1 C96_1 1.539(14) . ?
C95_1 H95A_1 0.9900 . ?
C95_1 H95B_1 0.9900 . ?
C96_1 C97_1 1.505(14) . ?
C96_1 H96A_1 0.9900 . ?
C96_1 H96B_1 0.9900 . ?
C97_1 C98_1 1.523(15) . ?
C97_1 H97A_1 0.9900 . ?
C97_1 H97B_1 0.9900 . ?
C98_1 C99_1 1.525(15) . ?
C98_1 H98A_1 0.9900 . ?
C98_1 H98B_1 0.9900 . ?
C99_1 C100_1 1.563(16) . ?
C99_1 H99A_1 0.9900 . ?
C99_1 H99B_1 0.9900 . ?
C100_1 H10A_1 0.9800 . ?
C100_1 H10B_1 0.9800 . ?
C100_1 H10C_1 0.9800 . ?
O1_2 C25_2 1.225(8) . ?
O2_2 C26_2 1.253(9) . ?
O3_2 C27_2 1.221(8) . ?
O4_2 C28_2 1.217(9) . ?
N1_2 C26_2 1.398(9) . ?
N1_2 C25_2 1.435(9) . ?
N1_2 C29_2 1.445(10) . ?
N2_2 C28_2 1.390(9) . ?
N2_2 C27_2 1.441(10) . ?
N2_2 C55_2 1.460(10) . ?
C1_2 C2_2 1.334(10) . ?
C1_2 C23_2 1.431(10) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.407(10) . ?
C2_2 C25_2 1.480(10) . ?
C3_2 C5_2 1.398(10) . ?
C3_2 C4_2 1.422(10) . ?
C4_2 C24_2 1.412(10) . ?
C4_2 C8_2 1.456(10) . ?
C5_2 C6_2 1.384(10) . ?
C5_2 C26_2 1.458(10) . ?
C6_2 C7_2 1.415(10) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.414(10) . ?
C7_2 C9_2 1.447(10) . ?
C8_2 C12_2 1.401(10) . ?
C9_2 C10_2 1.381(10) . ?
C9_2 C81_2 1.517(11) . ?
C10_2 C11_2 1.391(10) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.414(9) . ?
C11_2 C13_2 1.420(10) . ?
C12_2 C16_2 1.416(10) . ?
C13_2 C14_2 1.368(10) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.413(10) . ?
C14_2 C27_2 1.490(10) . ?
C15_2 C17_2 1.385(10) . ?
C15_2 C16_2 1.403(9) . ?
C16_2 C20_2 1.438(10) . ?
C17_2 C18_2 1.381(10) . ?
C17_2 C28_2 1.468(10) . ?
C18_2 C19_2 1.434(10) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.425(10) . ?
C19_2 C21_2 1.459(10) . ?
C20_2 C24_2 1.415(10) . ?
C21_2 C22_2 1.390(10) . ?
C21_2 C91_2 1.512(10) . ?
C22_2 C23_2 1.399(10) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.430(10) . ?
C29_2 C30_2 1.353(14) . ?
C29_2 C34_2 1.408(13) . ?
C30_2 C31_2 1.446(11) . ?
C30_2 C35_2 1.501(13) . ?
C31_2 C32_2 1.357(14) . ?
C31_2 H31_2 0.9500 . ?
C32_2 C33_2 1.358(14) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.395(11) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C45_2 1.473(14) . ?
C35_2 C36_2 1.380(12) . ?
C35_2 C40_2 1.402(12) . ?
C36_2 C37_2 1.395(14) . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.402(12) . ?
C37_2 H37_2 0.9500 . ?
C38_2 C39_2 1.381(12) . ?
C38_2 C41_2 1.519(15) . ?
C39_2 C40_2 1.384(13) . ?
C39_2 H39_2 0.9500 . ?
C40_2 H40_2 0.9500 . ?
C41_2 C44_2 1.456(18) . ?
C41_2 C42_2 1.501(13) . ?
C41_2 C43_2 1.524(16) . ?
C42_2 H42A_2 0.9800 . ?
C42_2 H42B_2 0.9800 . ?
C42_2 H42C_2 0.9800 . ?
C43_2 H43A_2 0.9800 . ?
C43_2 H43B_2 0.9800 . ?
C43_2 H43C_2 0.9800 . ?
C44_2 H44A_2 0.9800 . ?
C44_2 H44B_2 0.9800 . ?
C44_2 H44C_2 0.9800 . ?
C45_2 C50_2 1.383(12) . ?
C45_2 C46_2 1.409(13) . ?
C46_2 C47_2 1.343(14) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.393(14) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C49_2 1.416(14) . ?
C48_2 C51_2 1.527(16) . ?
C49_2 C50_2 1.329(14) . ?
C49_2 H49_2 0.9500 . ?
C50_2 H50_2 0.9500 . ?
C51_2 C53_2 1.463(17) . ?
C51_2 C54_2 1.494(18) . ?
C51_2 C52_2 1.525(17) . ?
C52_2 H52A_2 0.9800 . ?
C52_2 H52B_2 0.9800 . ?
C52_2 H52C_2 0.9800 . ?
C53_2 H53A_2 0.9800 . ?
C53_2 H53B_2 0.9800 . ?
C53_2 H53C_2 0.9800 . ?
C54_2 H54A_2 0.9800 . ?
C54_2 H54B_2 0.9800 . ?
C54_2 H54C_2 0.9800 . ?
C55_2 C56_2 1.386(14) . ?
C55_2 C60_2 1.439(13) . ?
C56_2 C57_2 1.449(12) . ?
C56_2 C61_2 1.507(13) . ?
C57_2 C58_2 1.406(14) . ?
C57_2 H57_2 0.9500 . ?
C58_2 C59_2 1.339(13) . ?
C58_2 H58_2 0.9500 . ?
C59_2 C60_2 1.385(12) . ?
C59_2 H59_2 0.9500 . ?
C60_2 C71_2 1.447(13) . ?
C61_2 C62_2 1.333(14) . ?
C61_2 C66_2 1.390(13) . ?
C62_2 C63_2 1.394(14) . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.358(14) . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.325(14) . ?
C64_2 C67_2 1.557(15) . ?
C65_2 C66_2 1.426(14) . ?
C65_2 H65_2 0.9500 . ?
C66_2 H66_2 0.9500 . ?
C67_2 C68_2 1.482(13) . ?
C67_2 C70_2 1.516(15) . ?
C67_2 C69_2 1.578(16) . ?
C68_2 H68A_2 0.9800 . ?
C68_2 H68B_2 0.9800 . ?
C68_2 H68C_2 0.9800 . ?
C69_2 H69A_2 0.9800 . ?
C69_2 H69B_2 0.9800 . ?
C69_2 H69C_2 0.9800 . ?
C70_2 H70A_2 0.9800 . ?
C70_2 H70B_2 0.9800 . ?
C70_2 H70C_2 0.9800 . ?
C71_2 C72_2 1.349(12) . ?
C71_2 C76_2 1.399(13) . ?
C72_2 C73_2 1.411(13) . ?
C72_2 H72_2 0.9500 . ?
C73_2 C74_2 1.378(14) . ?
C73_2 H73_2 0.9500 . ?
C74_2 C75_2 1.396(15) . ?
C74_2 C77_2 1.536(17) . ?
C75_2 C76_2 1.377(14) . ?
C75_2 H75_2 0.9500 . ?
C76_2 H76_2 0.9500 . ?
C77_2 C80_2 1.44(2) . ?
C77_2 C79_2 1.49(2) . ?
C77_2 C78_2 1.59(2) . ?
C78_2 H78A_2 0.9800 . ?
C78_2 H78B_2 0.9800 . ?
C78_2 H78C_2 0.9800 . ?
C79_2 H79A_2 0.9800 . ?
C79_2 H79B_2 0.9800 . ?
C79_2 H79C_2 0.9800 . ?
C80_2 H80A_2 0.9800 . ?
C80_2 H80B_2 0.9800 . ?
C80_2 H80C_2 0.9800 . ?
C81_2 C82_2 1.524(11) . ?
C81_2 H81A_2 0.9900 . ?
C81_2 H81B_2 0.9900 . ?
C82_2 C83_2 1.504(11) . ?
C82_2 H82A_2 0.9900 . ?
C82_2 H82B_2 0.9900 . ?
C83_2 C84_2 1.531(12) . ?
C83_2 H83A_2 0.9900 . ?
C83_2 H83B_2 0.9900 . ?
C84_2 C85_2 1.516(12) . ?
C84_2 H84A_2 0.9900 . ?
C84_2 H84B_2 0.9900 . ?
C85_2 C86_2 1.515(13) . ?
C85_2 H85A_2 0.9900 . ?
C85_2 H85B_2 0.9900 . ?
C86_2 C87_2 1.532(13) . ?
C86_2 H86A_2 0.9900 . ?
C86_2 H86B_2 0.9900 . ?
C87_2 C88_2 1.542(14) . ?
C87_2 H87A_2 0.9900 . ?
C87_2 H87B_2 0.9900 . ?
C88_2 C89_2 1.527(14) . ?
C88_2 H88A_2 0.9900 . ?
C88_2 H88B_2 0.9900 . ?
C89_2 C90_2 1.527(15) . ?
C89_2 H89A_2 0.9900 . ?
C89_2 H89B_2 0.9900 . ?
C90_2 H90A_2 0.9800 . ?
C90_2 H90B_2 0.9800 . ?
C90_2 H90C_2 0.9800 . ?
C91_2 C92_2 1.491(12) . ?
C91_2 H91A_2 0.9900 . ?
C91_2 H91B_2 0.9900 . ?
C92_2 C93_2 1.505(12) . ?
C92_2 H92A_2 0.9900 . ?
C92_2 H92B_2 0.9900 . ?
C93_2 C94_2 1.543(12) . ?
C93_2 H93A_2 0.9900 . ?
C93_2 H93B_2 0.9900 . ?
C94_2 C95_2 1.520(13) . ?
C94_2 H94A_2 0.9900 . ?
C94_2 H94B_2 0.9900 . ?
C95_2 C96_2 1.529(13) . ?
C95_2 H95A_2 0.9900 . ?
C95_2 H95B_2 0.9900 . ?
C96_2 C97_2 1.501(15) . ?
C96_2 H96A_2 0.9900 . ?
C96_2 H96B_2 0.9900 . ?
C97_2 C98_2 1.535(15) . ?
C97_2 H97A_2 0.9900 . ?
C97_2 H97B_2 0.9900 . ?
C98_2 C99_2 1.534(16) . ?
C98_2 H98A_2 0.9900 . ?
C98_2 H98B_2 0.9900 . ?
C99_2 C100_2 1.564(16) . ?
C99_2 H99A_2 0.9900 . ?
C99_2 H99B_2 0.9900 . ?
C100_2 H10A_2 0.9800 . ?
C100_2 H10B_2 0.9800 . ?
C100_2 H10C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26_1 N1_1 C25_1 124.8(6) . . ?
C26_1 N1_1 C29_1 117.0(6) . . ?
C25_1 N1_1 C29_1 117.3(6) . . ?
C28_1 N2_1 C27_1 124.7(6) . . ?
C28_1 N2_1 C55_1 115.7(6) . . ?
C27_1 N2_1 C55_1 117.8(6) . . ?
C2_1 C1_1 C23_1 122.2(7) . . ?
C2_1 C1_1 H1_1 118.9 . . ?
C23_1 C1_1 H1_1 118.9 . . ?
C1_1 C2_1 C3_1 120.3(7) . . ?
C1_1 C2_1 C25_1 118.6(7) . . ?
C3_1 C2_1 C25_1 121.0(7) . . ?
C5_1 C3_1 C4_1 120.3(7) . . ?
C5_1 C3_1 C2_1 120.2(7) . . ?
C4_1 C3_1 C2_1 119.4(7) . . ?
C24_1 C4_1 C3_1 119.9(6) . . ?
C24_1 C4_1 C8_1 120.2(6) . . ?
C3_1 C4_1 C8_1 119.7(7) . . ?
C6_1 C5_1 C3_1 120.0(7) . . ?
C6_1 C5_1 C26_1 118.9(7) . . ?
C3_1 C5_1 C26_1 121.0(7) . . ?
C5_1 C6_1 C7_1 122.5(8) . . ?
C5_1 C6_1 H6_1 118.8 . . ?
C7_1 C6_1 H6_1 118.8 . . ?
C6_1 C7_1 C8_1 117.9(7) . . ?
C6_1 C7_1 C9_1 123.5(7) . . ?
C8_1 C7_1 C9_1 118.6(6) . . ?
C12_1 C8_1 C7_1 120.3(6) . . ?
C12_1 C8_1 C4_1 120.2(7) . . ?
C7_1 C8_1 C4_1 119.5(6) . . ?
C10_1 C9_1 C7_1 118.9(7) . . ?
C10_1 C9_1 C81_1 119.0(7) . . ?
C7_1 C9_1 C81_1 122.1(7) . . ?
C9_1 C10_1 C11_1 122.9(7) . . ?
C9_1 C10_1 H10_1 118.6 . . ?
C11_1 C10_1 H10_1 118.6 . . ?
C12_1 C11_1 C10_1 118.4(7) . . ?
C12_1 C11_1 C13_1 120.1(7) . . ?
C10_1 C11_1 C13_1 121.5(6) . . ?
C11_1 C12_1 C8_1 120.9(7) . . ?
C11_1 C12_1 C16_1 119.8(6) . . ?
C8_1 C12_1 C16_1 119.3(6) . . ?
C14_1 C13_1 C11_1 119.8(6) . . ?
C14_1 C13_1 H13_1 120.1 . . ?
C11_1 C13_1 H13_1 120.1 . . ?
C13_1 C14_1 C15_1 120.3(6) . . ?
C13_1 C14_1 C27_1 119.5(6) . . ?
C15_1 C14_1 C27_1 120.1(6) . . ?
C17_1 C15_1 C16_1 119.7(6) . . ?
C17_1 C15_1 C14_1 120.0(7) . . ?
C16_1 C15_1 C14_1 120.2(7) . . ?
C15_1 C16_1 C12_1 119.6(6) . . ?
C15_1 C16_1 C20_1 119.5(7) . . ?
C12_1 C16_1 C20_1 120.8(6) . . ?
C18_1 C17_1 C15_1 120.9(7) . . ?
C18_1 C17_1 C28_1 118.0(7) . . ?
C15_1 C17_1 C28_1 121.1(7) . . ?
C17_1 C18_1 C19_1 121.7(7) . . ?
C17_1 C18_1 H18_1 119.1 . . ?
C19_1 C18_1 H18_1 119.1 . . ?
C20_1 C19_1 C18_1 117.2(7) . . ?
C20_1 C19_1 C21_1 120.5(6) . . ?
C18_1 C19_1 C21_1 121.9(7) . . ?
C19_1 C20_1 C24_1 120.0(7) . . ?
C19_1 C20_1 C16_1 120.6(6) . . ?
C24_1 C20_1 C16_1 119.0(7) . . ?
C22_1 C21_1 C19_1 116.6(6) . . ?
C22_1 C21_1 C91_1 121.4(7) . . ?
C19_1 C21_1 C91_1 121.7(7) . . ?
C21_1 C22_1 C23_1 124.4(7) . . ?
C21_1 C22_1 H22_1 117.8 . . ?
C23_1 C22_1 H22_1 117.8 . . ?
C24_1 C23_1 C22_1 118.2(6) . . ?
C24_1 C23_1 C1_1 118.1(7) . . ?
C22_1 C23_1 C1_1 123.5(7) . . ?
C4_1 C24_1 C23_1 119.9(6) . . ?
C4_1 C24_1 C20_1 120.2(7) . . ?
C23_1 C24_1 C20_1 119.7(7) . . ?
O1_1 C25_1 N1_1 120.0(7) . . ?
O1_1 C25_1 C2_1 124.2(7) . . ?
N1_1 C25_1 C2_1 115.7(6) . . ?
O2_1 C26_1 N1_1 119.2(7) . . ?
O2_1 C26_1 C5_1 123.8(7) . . ?
N1_1 C26_1 C5_1 116.9(7) . . ?
O3_1 C27_1 N2_1 122.2(7) . . ?
O3_1 C27_1 C14_1 121.4(7) . . ?
N2_1 C27_1 C14_1 116.4(6) . . ?
O4_1 C28_1 N2_1 118.8(7) . . ?
O4_1 C28_1 C17_1 123.8(7) . . ?
N2_1 C28_1 C17_1 116.3(7) . . ?
C30_1 C29_1 C34_1 123.9(9) . . ?
C30_1 C29_1 N1_1 120.0(11) . . ?
C34_1 C29_1 N1_1 115.8(10) . . ?
C29_1 C30_1 C31_1 116.2(12) . . ?
C29_1 C30_1 C35_1 126.6(9) . . ?
C31_1 C30_1 C35_1 117.1(10) . . ?
C32_1 C31_1 C30_1 118.7(11) . . ?
C32_1 C31_1 H31_1 120.6 . . ?
C30_1 C31_1 H31_1 120.6 . . ?
C33_1 C32_1 C31_1 122.9(10) . . ?
C33_1 C32_1 H32_1 118.6 . . ?
C31_1 C32_1 H32_1 118.6 . . ?
C32_1 C33_1 C34_1 119.4(12) . . ?
C32_1 C33_1 H33_1 120.3 . . ?
C34_1 C33_1 H33_1 120.3 . . ?
C33_1 C34_1 C29_1 118.5(10) . . ?
C33_1 C34_1 C45_1 120.3(12) . . ?
C29_1 C34_1 C45_1 121.2(9) . . ?
C40_1 C35_1 C36_1 119.5(12) . . ?
C40_1 C35_1 C30_1 118.2(10) . . ?
C36_1 C35_1 C30_1 121.9(10) . . ?
C35_1 C36_1 C37_1 120.3(10) . . ?
C35_1 C36_1 H36_1 119.9 . . ?
C37_1 C36_1 H36_1 119.9 . . ?
C36_1 C37_1 C38_1 119.8(10) . . ?
C36_1 C37_1 H37_1 120.1 . . ?
C38_1 C37_1 H37_1 120.1 . . ?
C39_1 C38_1 C37_1 116.9(12) . . ?
C39_1 C38_1 C41_1 121.1(9) . . ?
C37_1 C38_1 C41_1 121.8(9) . . ?
C40_1 C39_1 C38_1 122.2(10) . . ?
C40_1 C39_1 H39_1 118.9 . . ?
C38_1 C39_1 H39_1 118.9 . . ?
C39_1 C40_1 C35_1 120.3(10) . . ?
C39_1 C40_1 H40_1 119.8 . . ?
C35_1 C40_1 H40_1 119.8 . . ?
C44_1 C41_1 C42_1 112.0(11) . . ?
C44_1 C41_1 C38_1 111.3(10) . . ?
C42_1 C41_1 C38_1 111.9(10) . . ?
C44_1 C41_1 C43_1 106.9(10) . . ?
C42_1 C41_1 C43_1 107.2(10) . . ?
C38_1 C41_1 C43_1 107.2(11) . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C41_1 C43_1 H43A_1 109.5 . . ?
C41_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C41_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
C41_1 C44_1 H44A_1 109.5 . . ?
C41_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C41_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C50_1 C45_1 C46_1 114.9(10) . . ?
C50_1 C45_1 C34_1 126.3(9) . . ?
C46_1 C45_1 C34_1 118.8(9) . . ?
C47_1 C46_1 C45_1 123.2(10) . . ?
C47_1 C46_1 H46_1 118.4 . . ?
C45_1 C46_1 H46_1 118.4 . . ?
C46_1 C47_1 C48_1 122.0(11) . . ?
C46_1 C47_1 H47_1 119.0 . . ?
C48_1 C47_1 H47_1 119.0 . . ?
C47_1 C48_1 C49_1 115.9(11) . . ?
C47_1 C48_1 C51_1 123.7(11) . . ?
C49_1 C48_1 C51_1 120.4(10) . . ?
C50_1 C49_1 C48_1 121.5(10) . . ?
C50_1 C49_1 H49_1 119.2 . . ?
C48_1 C49_1 H49_1 119.2 . . ?
C49_1 C50_1 C45_1 122.3(10) . . ?
C49_1 C50_1 H50_1 118.9 . . ?
C45_1 C50_1 H50_1 118.9 . . ?
C53_1 C51_1 C54_1 116.8(18) . . ?
C53_1 C51_1 C48_1 111.6(13) . . ?
C54_1 C51_1 C48_1 111.9(12) . . ?
C53_1 C51_1 C52_1 103.4(17) . . ?
C54_1 C51_1 C52_1 101.7(14) . . ?
C48_1 C51_1 C52_1 110.5(12) . . ?
C51_1 C52_1 H52A_1 109.5 . . ?
C51_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C51_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C51_1 C53_1 H53A_1 109.5 . . ?
C51_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C51_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C51_1 C54_1 H54A_1 109.5 . . ?
C51_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
C51_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
C56_1 C55_1 C60_1 126.2(9) . . ?
C56_1 C55_1 N2_1 118.3(11) . . ?
C60_1 C55_1 N2_1 114.4(9) . . ?
C55_1 C56_1 C57_1 114.7(11) . . ?
C55_1 C56_1 C61_1 126.8(8) . . ?
C57_1 C56_1 C61_1 118.5(9) . . ?
C58_1 C57_1 C56_1 119.7(10) . . ?
C58_1 C57_1 H57_1 120.2 . . ?
C56_1 C57_1 H57_1 120.2 . . ?
C59_1 C58_1 C57_1 120.4(9) . . ?
C59_1 C58_1 H58_1 119.8 . . ?
C57_1 C58_1 H58_1 119.8 . . ?
C58_1 C59_1 C60_1 124.8(12) . . ?
C58_1 C59_1 H59_1 117.6 . . ?
C60_1 C59_1 H59_1 117.6 . . ?
C59_1 C60_1 C55_1 114.2(9) . . ?
C59_1 C60_1 C71_1 127.2(12) . . ?
C55_1 C60_1 C71_1 118.6(8) . . ?
C62_1 C61_1 C66_1 121.9(13) . . ?
C62_1 C61_1 C56_1 120.2(10) . . ?
C66_1 C61_1 C56_1 117.8(10) . . ?
C61_1 C62_1 C63_1 120.8(12) . . ?
C61_1 C62_1 H62_1 119.6 . . ?
C63_1 C62_1 H62_1 119.6 . . ?
C64_1 C63_1 C62_1 116.8(14) . . ?
C64_1 C63_1 H63_1 121.6 . . ?
C62_1 C63_1 H63_1 121.6 . . ?
C65_1 C64_1 C63_1 124.6(14) . . ?
C65_1 C64_1 C67_1 116.8(12) . . ?
C63_1 C64_1 C67_1 118.6(13) . . ?
C64_1 C65_1 C66_1 117.6(11) . . ?
C64_1 C65_1 H65_1 121.2 . . ?
C66_1 C65_1 H65_1 121.2 . . ?
C61_1 C66_1 C65_1 118.2(11) . . ?
C61_1 C66_1 H66_1 120.9 . . ?
C65_1 C66_1 H66_1 120.9 . . ?
C68_1 C67_1 C70_1 109.8(13) . . ?
C68_1 C67_1 C64_1 111.9(10) . . ?
C70_1 C67_1 C64_1 110.7(12) . . ?
C68_1 C67_1 C69_1 105.4(13) . . ?
C70_1 C67_1 C69_1 106.0(13) . . ?
C64_1 C67_1 C69_1 112.8(12) . . ?
C67_1 C68_1 H68A_1 109.5 . . ?
C67_1 C68_1 H68B_1 109.5 . . ?
H68A_1 C68_1 H68B_1 109.5 . . ?
C67_1 C68_1 H68C_1 109.5 . . ?
H68A_1 C68_1 H68C_1 109.5 . . ?
H68B_1 C68_1 H68C_1 109.5 . . ?
C67_1 C69_1 H69A_1 109.5 . . ?
C67_1 C69_1 H69B_1 109.5 . . ?
H69A_1 C69_1 H69B_1 109.5 . . ?
C67_1 C69_1 H69C_1 109.5 . . ?
H69A_1 C69_1 H69C_1 109.5 . . ?
H69B_1 C69_1 H69C_1 109.5 . . ?
C67_1 C70_1 H70A_1 109.5 . . ?
C67_1 C70_1 H70B_1 109.5 . . ?
H70A_1 C70_1 H70B_1 109.5 . . ?
C67_1 C70_1 H70C_1 109.5 . . ?
H70A_1 C70_1 H70C_1 109.5 . . ?
H70B_1 C70_1 H70C_1 109.5 . . ?
C72_1 C71_1 C76_1 117.5(9) . . ?
C72_1 C71_1 C60_1 122.5(8) . . ?
C76_1 C71_1 C60_1 120.0(8) . . ?
C71_1 C72_1 C73_1 122.0(9) . . ?
C71_1 C72_1 H72_1 119.0 . . ?
C73_1 C72_1 H72_1 119.0 . . ?
C74_1 C73_1 C72_1 119.3(9) . . ?
C74_1 C73_1 H73_1 120.3 . . ?
C72_1 C73_1 H73_1 120.3 . . ?
C75_1 C74_1 C73_1 118.5(9) . . ?
C75_1 C74_1 C77_1 119.9(10) . . ?
C73_1 C74_1 C77_1 121.5(10) . . ?
C76_1 C75_1 C74_1 119.8(10) . . ?
C76_1 C75_1 H75_1 120.1 . . ?
C74_1 C75_1 H75_1 120.1 . . ?
C75_1 C76_1 C71_1 122.5(9) . . ?
C75_1 C76_1 H76_1 118.7 . . ?
C71_1 C76_1 H76_1 118.7 . . ?
C80_1 C77_1 C79_1 112.3(14) . . ?
C80_1 C77_1 C74_1 109.0(11) . . ?
C79_1 C77_1 C74_1 112.9(11) . . ?
C80_1 C77_1 C78_1 105.0(14) . . ?
C79_1 C77_1 C78_1 107.9(12) . . ?
C74_1 C77_1 C78_1 109.3(11) . . ?
C77_1 C78_1 H78A_1 109.5 . . ?
C77_1 C78_1 H78B_1 109.5 . . ?
H78A_1 C78_1 H78B_1 109.5 . . ?
C77_1 C78_1 H78C_1 109.5 . . ?
H78A_1 C78_1 H78C_1 109.5 . . ?
H78B_1 C78_1 H78C_1 109.5 . . ?
C77_1 C79_1 H79A_1 109.5 . . ?
C77_1 C79_1 H79B_1 109.5 . . ?
H79A_1 C79_1 H79B_1 109.5 . . ?
C77_1 C79_1 H79C_1 109.5 . . ?
H79A_1 C79_1 H79C_1 109.5 . . ?
H79B_1 C79_1 H79C_1 109.5 . . ?
C77_1 C80_1 H80A_1 109.5 . . ?
C77_1 C80_1 H80B_1 109.5 . . ?
H80A_1 C80_1 H80B_1 109.5 . . ?
C77_1 C80_1 H80C_1 109.5 . . ?
H80A_1 C80_1 H80C_1 109.5 . . ?
H80B_1 C80_1 H80C_1 109.5 . . ?
C82_1 C81_1 C9_1 111.9(10) . . ?
C82_1 C81_1 H81A_1 109.2 . . ?
C9_1 C81_1 H81A_1 109.2 . . ?
C82_1 C81_1 H81B_1 109.2 . . ?
C9_1 C81_1 H81B_1 109.2 . . ?
H81A_1 C81_1 H81B_1 107.9 . . ?
C83_1 C82_1 C81_1 120.0(12) . . ?
C83_1 C82_1 H82A_1 107.3 . . ?
C81_1 C82_1 H82A_1 107.3 . . ?
C83_1 C82_1 H82B_1 107.3 . . ?
C81_1 C82_1 H82B_1 107.3 . . ?
H82A_1 C82_1 H82B_1 106.9 . . ?
C82_1 C83_1 C84_1 118.7(12) . . ?
C82_1 C83_1 H83A_1 107.6 . . ?
C84_1 C83_1 H83A_1 107.6 . . ?
C82_1 C83_1 H83B_1 107.6 . . ?
C84_1 C83_1 H83B_1 107.6 . . ?
H83A_1 C83_1 H83B_1 107.1 . . ?
C83_1 C84_1 C85_1 111.8(12) . . ?
C83_1 C84_1 H84A_1 109.3 . . ?
C85_1 C84_1 H84A_1 109.3 . . ?
C83_1 C84_1 H84B_1 109.3 . . ?
C85_1 C84_1 H84B_1 109.3 . . ?
H84A_1 C84_1 H84B_1 107.9 . . ?
C84_1 C85_1 C86_1 106.2(14) . . ?
C84_1 C85_1 H85A_1 110.5 . . ?
C86_1 C85_1 H85A_1 110.5 . . ?
C84_1 C85_1 H85B_1 110.5 . . ?
C86_1 C85_1 H85B_1 110.5 . . ?
H85A_1 C85_1 H85B_1 108.7 . . ?
C85_1 C86_1 C87_1 114.1(15) . . ?
C85_1 C86_1 H86A_1 108.7 . . ?
C87_1 C86_1 H86A_1 108.7 . . ?
C85_1 C86_1 H86B_1 108.7 . . ?
C87_1 C86_1 H86B_1 108.7 . . ?
H86A_1 C86_1 H86B_1 107.6 . . ?
C88_1 C87_1 C86_1 107.6(17) . . ?
C88_1 C87_1 H87A_1 110.2 . . ?
C86_1 C87_1 H87A_1 110.2 . . ?
C88_1 C87_1 H87B_1 110.2 . . ?
C86_1 C87_1 H87B_1 110.2 . . ?
H87A_1 C87_1 H87B_1 108.5 . . ?
C89_1 C88_1 C87_1 110.8(18) . . ?
C89_1 C88_1 H88A_1 109.5 . . ?
C87_1 C88_1 H88A_1 109.5 . . ?
C89_1 C88_1 H88B_1 109.5 . . ?
C87_1 C88_1 H88B_1 109.5 . . ?
H88A_1 C88_1 H88B_1 108.1 . . ?
C90_1 C89_1 C88_1 118.3(19) . . ?
C90_1 C89_1 H89A_1 107.7 . . ?
C88_1 C89_1 H89A_1 107.7 . . ?
C90_1 C89_1 H89B_1 107.7 . . ?
C88_1 C89_1 H89B_1 107.7 . . ?
H89A_1 C89_1 H89B_1 107.1 . . ?
C89_1 C90_1 H90A_1 109.5 . . ?
C89_1 C90_1 H90B_1 109.5 . . ?
H90A_1 C90_1 H90B_1 109.5 . . ?
C89_1 C90_1 H90C_1 109.5 . . ?
H90A_1 C90_1 H90C_1 109.5 . . ?
H90B_1 C90_1 H90C_1 109.5 . . ?
C92_1 C91_1 C21_1 113.4(10) . . ?
C92_1 C91_1 H91A_1 108.9 . . ?
C21_1 C91_1 H91A_1 108.9 . . ?
C92_1 C91_1 H91B_1 108.9 . . ?
C21_1 C91_1 H91B_1 108.9 . . ?
H91A_1 C91_1 H91B_1 107.7 . . ?
C93_1 C92_1 C91_1 114.1(10) . . ?
C93_1 C92_1 H92A_1 108.7 . . ?
C91_1 C92_1 H92A_1 108.7 . . ?
C93_1 C92_1 H92B_1 108.7 . . ?
C91_1 C92_1 H92B_1 108.7 . . ?
H92A_1 C92_1 H92B_1 107.6 . . ?
C92_1 C93_1 C94_1 114.5(10) . . ?
C92_1 C93_1 H93A_1 108.6 . . ?
C94_1 C93_1 H93A_1 108.6 . . ?
C92_1 C93_1 H93B_1 108.6 . . ?
C94_1 C93_1 H93B_1 108.6 . . ?
H93A_1 C93_1 H93B_1 107.6 . . ?
C95_1 C94_1 C93_1 119.0(11) . . ?
C95_1 C94_1 H94A_1 107.6 . . ?
C93_1 C94_1 H94A_1 107.6 . . ?
C95_1 C94_1 H94B_1 107.6 . . ?
C93_1 C94_1 H94B_1 107.6 . . ?
H94A_1 C94_1 H94B_1 107.0 . . ?
C94_1 C95_1 C96_1 116.3(16) . . ?
C94_1 C95_1 H95A_1 108.2 . . ?
C96_1 C95_1 H95A_1 108.2 . . ?
C94_1 C95_1 H95B_1 108.2 . . ?
C96_1 C95_1 H95B_1 108.2 . . ?
H95A_1 C95_1 H95B_1 107.4 . . ?
C97_1 C96_1 C95_1 117.8(17) . . ?
C97_1 C96_1 H96A_1 107.9 . . ?
C95_1 C96_1 H96A_1 107.9 . . ?
C97_1 C96_1 H96B_1 107.9 . . ?
C95_1 C96_1 H96B_1 107.9 . . ?
H96A_1 C96_1 H96B_1 107.2 . . ?
C96_1 C97_1 C98_1 115.8(17) . . ?
C96_1 C97_1 H97A_1 108.3 . . ?
C98_1 C97_1 H97A_1 108.3 . . ?
C96_1 C97_1 H97B_1 108.3 . . ?
C98_1 C97_1 H97B_1 108.3 . . ?
H97A_1 C97_1 H97B_1 107.4 . . ?
C97_1 C98_1 C99_1 112.9(19) . . ?
C97_1 C98_1 H98A_1 109.0 . . ?
C99_1 C98_1 H98A_1 109.0 . . ?
C97_1 C98_1 H98B_1 109.0 . . ?
C99_1 C98_1 H98B_1 109.0 . . ?
H98A_1 C98_1 H98B_1 107.8 . . ?
C98_1 C99_1 C100_1 111(2) . . ?
C98_1 C99_1 H99A_1 109.4 . . ?
C100_1 C99_1 H99A_1 109.4 . . ?
C98_1 C99_1 H99B_1 109.4 . . ?
C100_1 C99_1 H99B_1 109.4 . . ?
H99A_1 C99_1 H99B_1 108.0 . . ?
C99_1 C100_1 H10A_1 109.5 . . ?
C99_1 C100_1 H10B_1 109.5 . . ?
H10A_1 C100_1 H10B_1 109.5 . . ?
C99_1 C100_1 H10C_1 109.5 . . ?
H10A_1 C100_1 H10C_1 109.5 . . ?
H10B_1 C100_1 H10C_1 109.5 . . ?
C26_2 N1_2 C25_2 122.4(6) . . ?
C26_2 N1_2 C29_2 120.2(6) . . ?
C25_2 N1_2 C29_2 116.5(6) . . ?
C28_2 N2_2 C27_2 124.6(6) . . ?
C28_2 N2_2 C55_2 115.1(7) . . ?
C27_2 N2_2 C55_2 118.9(6) . . ?
C2_2 C1_2 C23_2 122.5(7) . . ?
C2_2 C1_2 H1_2 118.8 . . ?
C23_2 C1_2 H1_2 118.8 . . ?
C1_2 C2_2 C3_2 121.9(7) . . ?
C1_2 C2_2 C25_2 119.0(7) . . ?
C3_2 C2_2 C25_2 119.2(7) . . ?
C5_2 C3_2 C2_2 121.7(7) . . ?
C5_2 C3_2 C4_2 120.0(7) . . ?
C2_2 C3_2 C4_2 118.3(7) . . ?
C24_2 C4_2 C3_2 120.2(7) . . ?
C24_2 C4_2 C8_2 119.4(7) . . ?
C3_2 C4_2 C8_2 119.9(7) . . ?
C6_2 C5_2 C3_2 119.5(7) . . ?
C6_2 C5_2 C26_2 120.0(7) . . ?
C3_2 C5_2 C26_2 120.5(7) . . ?
C5_2 C6_2 C7_2 122.9(8) . . ?
C5_2 C6_2 H6_2 118.6 . . ?
C7_2 C6_2 H6_2 118.6 . . ?
C8_2 C7_2 C6_2 118.9(7) . . ?
C8_2 C7_2 C9_2 118.4(7) . . ?
C6_2 C7_2 C9_2 122.7(7) . . ?
C12_2 C8_2 C7_2 121.2(7) . . ?
C12_2 C8_2 C4_2 120.3(7) . . ?
C7_2 C8_2 C4_2 118.4(7) . . ?
C10_2 C9_2 C7_2 118.7(7) . . ?
C10_2 C9_2 C81_2 118.5(7) . . ?
C7_2 C9_2 C81_2 122.7(7) . . ?
C9_2 C10_2 C11_2 122.8(7) . . ?
C9_2 C10_2 H10_2 118.6 . . ?
C11_2 C10_2 H10_2 118.6 . . ?
C10_2 C11_2 C12_2 119.0(7) . . ?
C10_2 C11_2 C13_2 123.7(7) . . ?
C12_2 C11_2 C13_2 117.3(7) . . ?
C8_2 C12_2 C11_2 119.7(7) . . ?
C8_2 C12_2 C16_2 120.0(6) . . ?
C11_2 C12_2 C16_2 120.3(7) . . ?
C14_2 C13_2 C11_2 123.0(7) . . ?
C14_2 C13_2 H13_2 118.5 . . ?
C11_2 C13_2 H13_2 118.5 . . ?
C13_2 C14_2 C15_2 119.5(7) . . ?
C13_2 C14_2 C27_2 118.4(7) . . ?
C15_2 C14_2 C27_2 121.5(7) . . ?
C17_2 C15_2 C16_2 120.3(6) . . ?
C17_2 C15_2 C14_2 120.1(6) . . ?
C16_2 C15_2 C14_2 119.6(7) . . ?
C15_2 C16_2 C12_2 120.3(7) . . ?
C15_2 C16_2 C20_2 119.7(7) . . ?
C12_2 C16_2 C20_2 119.9(6) . . ?
C18_2 C17_2 C15_2 121.7(7) . . ?
C18_2 C17_2 C28_2 117.2(7) . . ?
C15_2 C17_2 C28_2 121.1(7) . . ?
C17_2 C18_2 C19_2 120.3(7) . . ?
C17_2 C18_2 H18_2 119.9 . . ?
C19_2 C18_2 H18_2 119.9 . . ?
C20_2 C19_2 C18_2 118.7(7) . . ?
C20_2 C19_2 C21_2 119.1(6) . . ?
C18_2 C19_2 C21_2 122.0(7) . . ?
C24_2 C20_2 C19_2 120.4(7) . . ?
C24_2 C20_2 C16_2 120.3(7) . . ?
C19_2 C20_2 C16_2 119.3(6) . . ?
C22_2 C21_2 C19_2 118.1(7) . . ?
C22_2 C21_2 C91_2 120.5(7) . . ?
C19_2 C21_2 C91_2 121.3(6) . . ?
C21_2 C22_2 C23_2 123.5(7) . . ?
C21_2 C22_2 H22_2 118.3 . . ?
C23_2 C22_2 H22_2 118.3 . . ?
C22_2 C23_2 C24_2 118.6(7) . . ?
C22_2 C23_2 C1_2 124.3(7) . . ?
C24_2 C23_2 C1_2 116.9(7) . . ?
C4_2 C24_2 C20_2 119.9(7) . . ?
C4_2 C24_2 C23_2 120.0(7) . . ?
C20_2 C24_2 C23_2 120.0(7) . . ?
O1_2 C25_2 N1_2 119.0(7) . . ?
O1_2 C25_2 C2_2 123.3(7) . . ?
N1_2 C25_2 C2_2 117.7(6) . . ?
O2_2 C26_2 N1_2 117.5(7) . . ?
O2_2 C26_2 C5_2 124.0(7) . . ?
N1_2 C26_2 C5_2 118.4(7) . . ?
O3_2 C27_2 N2_2 119.8(7) . . ?
O3_2 C27_2 C14_2 125.7(7) . . ?
N2_2 C27_2 C14_2 114.4(6) . . ?
O4_2 C28_2 N2_2 119.0(7) . . ?
O4_2 C28_2 C17_2 123.6(7) . . ?
N2_2 C28_2 C17_2 117.3(7) . . ?
C30_2 C29_2 C34_2 123.4(9) . . ?
C30_2 C29_2 N1_2 120.7(11) . . ?
C34_2 C29_2 N1_2 115.8(9) . . ?
C29_2 C30_2 C31_2 115.6(12) . . ?
C29_2 C30_2 C35_2 125.8(9) . . ?
C31_2 C30_2 C35_2 118.6(10) . . ?
C32_2 C31_2 C30_2 121.3(11) . . ?
C32_2 C31_2 H31_2 119.3 . . ?
C30_2 C31_2 H31_2 119.3 . . ?
C31_2 C32_2 C33_2 121.4(10) . . ?
C31_2 C32_2 H32_2 119.3 . . ?
C33_2 C32_2 H32_2 119.3 . . ?
C32_2 C33_2 C34_2 119.7(12) . . ?
C32_2 C33_2 H33_2 120.2 . . ?
C34_2 C33_2 H33_2 120.2 . . ?
C33_2 C34_2 C29_2 118.4(10) . . ?
C33_2 C34_2 C45_2 120.7(12) . . ?
C29_2 C34_2 C45_2 120.7(9) . . ?
C36_2 C35_2 C40_2 119.8(12) . . ?
C36_2 C35_2 C30_2 122.3(9) . . ?
C40_2 C35_2 C30_2 117.6(9) . . ?
C35_2 C36_2 C37_2 119.9(10) . . ?
C35_2 C36_2 H36_2 120.1 . . ?
C37_2 C36_2 H36_2 120.1 . . ?
C36_2 C37_2 C38_2 120.2(10) . . ?
C36_2 C37_2 H37_2 119.9 . . ?
C38_2 C37_2 H37_2 119.9 . . ?
C39_2 C38_2 C37_2 118.5(12) . . ?
C39_2 C38_2 C41_2 120.6(9) . . ?
C37_2 C38_2 C41_2 120.4(9) . . ?
C38_2 C39_2 C40_2 120.9(10) . . ?
C38_2 C39_2 H39_2 119.6 . . ?
C40_2 C39_2 H39_2 119.6 . . ?
C39_2 C40_2 C35_2 119.7(10) . . ?
C39_2 C40_2 H40_2 120.2 . . ?
C35_2 C40_2 H40_2 120.2 . . ?
C44_2 C41_2 C42_2 104.9(15) . . ?
C44_2 C41_2 C38_2 111.1(12) . . ?
C42_2 C41_2 C38_2 112.5(10) . . ?
C44_2 C41_2 C43_2 113.3(17) . . ?
C42_2 C41_2 C43_2 104.1(11) . . ?
C38_2 C41_2 C43_2 110.6(12) . . ?
C41_2 C42_2 H42A_2 109.5 . . ?
C41_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C41_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C41_2 C43_2 H43A_2 109.5 . . ?
C41_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
C41_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
C41_2 C44_2 H44A_2 109.5 . . ?
C41_2 C44_2 H44B_2 109.5 . . ?
H44A_2 C44_2 H44B_2 109.5 . . ?
C41_2 C44_2 H44C_2 109.5 . . ?
H44A_2 C44_2 H44C_2 109.5 . . ?
H44B_2 C44_2 H44C_2 109.5 . . ?
C50_2 C45_2 C46_2 115.0(10) . . ?
C50_2 C45_2 C34_2 124.6(10) . . ?
C46_2 C45_2 C34_2 120.4(9) . . ?
C47_2 C46_2 C45_2 123.4(10) . . ?
C47_2 C46_2 H46_2 118.3 . . ?
C45_2 C46_2 H46_2 118.3 . . ?
C46_2 C47_2 C48_2 119.5(11) . . ?
C46_2 C47_2 H47_2 120.3 . . ?
C48_2 C47_2 H47_2 120.3 . . ?
C47_2 C48_2 C49_2 117.9(11) . . ?
C47_2 C48_2 C51_2 124.2(12) . . ?
C49_2 C48_2 C51_2 117.5(11) . . ?
C50_2 C49_2 C48_2 120.1(10) . . ?
C50_2 C49_2 H49_2 120.0 . . ?
C48_2 C49_2 H49_2 120.0 . . ?
C49_2 C50_2 C45_2 123.5(11) . . ?
C49_2 C50_2 H50_2 118.2 . . ?
C45_2 C50_2 H50_2 118.2 . . ?
C53_2 C51_2 C54_2 110.1(13) . . ?
C53_2 C51_2 C52_2 100.5(13) . . ?
C54_2 C51_2 C52_2 110.4(15) . . ?
C53_2 C51_2 C48_2 112.0(14) . . ?
C54_2 C51_2 C48_2 112.7(13) . . ?
C52_2 C51_2 C48_2 110.5(12) . . ?
C51_2 C52_2 H52A_2 109.5 . . ?
C51_2 C52_2 H52B_2 109.5 . . ?
H52A_2 C52_2 H52B_2 109.5 . . ?
C51_2 C52_2 H52C_2 109.5 . . ?
H52A_2 C52_2 H52C_2 109.5 . . ?
H52B_2 C52_2 H52C_2 109.5 . . ?
C51_2 C53_2 H53A_2 109.5 . . ?
C51_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
C51_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C51_2 C54_2 H54A_2 109.5 . . ?
C51_2 C54_2 H54B_2 109.5 . . ?
H54A_2 C54_2 H54B_2 109.5 . . ?
C51_2 C54_2 H54C_2 109.5 . . ?
H54A_2 C54_2 H54C_2 109.5 . . ?
H54B_2 C54_2 H54C_2 109.5 . . ?
C56_2 C55_2 C60_2 125.7(10) . . ?
C56_2 C55_2 N2_2 119.9(12) . . ?
C60_2 C55_2 N2_2 113.3(9) . . ?
C55_2 C56_2 C57_2 115.2(12) . . ?
C55_2 C56_2 C61_2 126.2(10) . . ?
C57_2 C56_2 C61_2 118.6(10) . . ?
C58_2 C57_2 C56_2 119.4(11) . . ?
C58_2 C57_2 H57_2 120.3 . . ?
C56_2 C57_2 H57_2 120.3 . . ?
C59_2 C58_2 C57_2 121.5(11) . . ?
C59_2 C58_2 H58_2 119.2 . . ?
C57_2 C58_2 H58_2 119.2 . . ?
C58_2 C59_2 C60_2 123.9(13) . . ?
C58_2 C59_2 H59_2 118.0 . . ?
C60_2 C59_2 H59_2 118.0 . . ?
C59_2 C60_2 C55_2 114.2(10) . . ?
C59_2 C60_2 C71_2 127.1(13) . . ?
C55_2 C60_2 C71_2 118.7(9) . . ?
C62_2 C61_2 C66_2 120.9(13) . . ?
C62_2 C61_2 C56_2 119.1(11) . . ?
C66_2 C61_2 C56_2 119.9(11) . . ?
C61_2 C62_2 C63_2 121.5(13) . . ?
C61_2 C62_2 H62_2 119.3 . . ?
C63_2 C62_2 H62_2 119.3 . . ?
C64_2 C63_2 C62_2 117.4(13) . . ?
C64_2 C63_2 H63_2 121.3 . . ?
C62_2 C63_2 H63_2 121.3 . . ?
C65_2 C64_2 C63_2 123.4(15) . . ?
C65_2 C64_2 C67_2 118.3(12) . . ?
C63_2 C64_2 C67_2 118.3(13) . . ?
C64_2 C65_2 C66_2 119.4(12) . . ?
C64_2 C65_2 H65_2 120.3 . . ?
C66_2 C65_2 H65_2 120.3 . . ?
C61_2 C66_2 C65_2 117.4(12) . . ?
C61_2 C66_2 H66_2 121.3 . . ?
C65_2 C66_2 H66_2 121.3 . . ?
C68_2 C67_2 C70_2 112.3(12) . . ?
C68_2 C67_2 C64_2 111.7(11) . . ?
C70_2 C67_2 C64_2 109.6(11) . . ?
C68_2 C67_2 C69_2 103.3(10) . . ?
C70_2 C67_2 C69_2 106.5(11) . . ?
C64_2 C67_2 C69_2 113.1(11) . . ?
C67_2 C68_2 H68A_2 109.5 . . ?
C67_2 C68_2 H68B_2 109.5 . . ?
H68A_2 C68_2 H68B_2 109.5 . . ?
C67_2 C68_2 H68C_2 109.5 . . ?
H68A_2 C68_2 H68C_2 109.5 . . ?
H68B_2 C68_2 H68C_2 109.5 . . ?
C67_2 C69_2 H69A_2 109.5 . . ?
C67_2 C69_2 H69B_2 109.5 . . ?
H69A_2 C69_2 H69B_2 109.5 . . ?
C67_2 C69_2 H69C_2 109.5 . . ?
H69A_2 C69_2 H69C_2 109.5 . . ?
H69B_2 C69_2 H69C_2 109.5 . . ?
C67_2 C70_2 H70A_2 109.5 . . ?
C67_2 C70_2 H70B_2 109.5 . . ?
H70A_2 C70_2 H70B_2 109.5 . . ?
C67_2 C70_2 H70C_2 109.5 . . ?
H70A_2 C70_2 H70C_2 109.5 . . ?
H70B_2 C70_2 H70C_2 109.5 . . ?
C72_2 C71_2 C76_2 117.1(10) . . ?
C72_2 C71_2 C60_2 122.8(9) . . ?
C76_2 C71_2 C60_2 119.9(9) . . ?
C71_2 C72_2 C73_2 121.7(10) . . ?
C71_2 C72_2 H72_2 119.2 . . ?
C73_2 C72_2 H72_2 119.2 . . ?
C74_2 C73_2 C72_2 120.4(10) . . ?
C74_2 C73_2 H73_2 119.8 . . ?
C72_2 C73_2 H73_2 119.8 . . ?
C73_2 C74_2 C75_2 117.9(11) . . ?
C73_2 C74_2 C77_2 115.5(12) . . ?
C75_2 C74_2 C77_2 126.6(13) . . ?
C76_2 C75_2 C74_2 120.4(12) . . ?
C76_2 C75_2 H75_2 119.8 . . ?
C74_2 C75_2 H75_2 119.8 . . ?
C75_2 C76_2 C71_2 121.7(11) . . ?
C75_2 C76_2 H76_2 119.1 . . ?
C71_2 C76_2 H76_2 119.1 . . ?
C80_2 C77_2 C79_2 117(2) . . ?
C80_2 C77_2 C74_2 104.5(14) . . ?
C79_2 C77_2 C74_2 114.1(18) . . ?
C80_2 C77_2 C78_2 105.5(19) . . ?
C79_2 C77_2 C78_2 105.8(19) . . ?
C74_2 C77_2 C78_2 109.8(16) . . ?
C77_2 C78_2 H78A_2 109.5 . . ?
C77_2 C78_2 H78B_2 109.5 . . ?
H78A_2 C78_2 H78B_2 109.5 . . ?
C77_2 C78_2 H78C_2 109.5 . . ?
H78A_2 C78_2 H78C_2 109.5 . . ?
H78B_2 C78_2 H78C_2 109.5 . . ?
C77_2 C79_2 H79A_2 109.5 . . ?
C77_2 C79_2 H79B_2 109.5 . . ?
H79A_2 C79_2 H79B_2 109.5 . . ?
C77_2 C79_2 H79C_2 109.5 . . ?
H79A_2 C79_2 H79C_2 109.5 . . ?
H79B_2 C79_2 H79C_2 109.5 . . ?
C77_2 C80_2 H80A_2 109.5 . . ?
C77_2 C80_2 H80B_2 109.5 . . ?
H80A_2 C80_2 H80B_2 109.5 . . ?
C77_2 C80_2 H80C_2 109.5 . . ?
H80A_2 C80_2 H80C_2 109.5 . . ?
H80B_2 C80_2 H80C_2 109.5 . . ?
C9_2 C81_2 C82_2 110.7(9) . . ?
C9_2 C81_2 H81A_2 109.5 . . ?
C82_2 C81_2 H81A_2 109.5 . . ?
C9_2 C81_2 H81B_2 109.5 . . ?
C82_2 C81_2 H81B_2 109.5 . . ?
H81A_2 C81_2 H81B_2 108.1 . . ?
C83_2 C82_2 C81_2 114.4(9) . . ?
C83_2 C82_2 H82A_2 108.7 . . ?
C81_2 C82_2 H82A_2 108.7 . . ?
C83_2 C82_2 H82B_2 108.7 . . ?
C81_2 C82_2 H82B_2 108.7 . . ?
H82A_2 C82_2 H82B_2 107.6 . . ?
C82_2 C83_2 C84_2 112.4(9) . . ?
C82_2 C83_2 H83A_2 109.1 . . ?
C84_2 C83_2 H83A_2 109.1 . . ?
C82_2 C83_2 H83B_2 109.1 . . ?
C84_2 C83_2 H83B_2 109.1 . . ?
H83A_2 C83_2 H83B_2 107.9 . . ?
C85_2 C84_2 C83_2 111.3(10) . . ?
C85_2 C84_2 H84A_2 109.4 . . ?
C83_2 C84_2 H84A_2 109.4 . . ?
C85_2 C84_2 H84B_2 109.4 . . ?
C83_2 C84_2 H84B_2 109.4 . . ?
H84A_2 C84_2 H84B_2 108.0 . . ?
C86_2 C85_2 C84_2 110.9(12) . . ?
C86_2 C85_2 H85A_2 109.5 . . ?
C84_2 C85_2 H85A_2 109.5 . . ?
C86_2 C85_2 H85B_2 109.5 . . ?
C84_2 C85_2 H85B_2 109.5 . . ?
H85A_2 C85_2 H85B_2 108.0 . . ?
C85_2 C86_2 C87_2 116.0(15) . . ?
C85_2 C86_2 H86A_2 108.3 . . ?
C87_2 C86_2 H86A_2 108.3 . . ?
C85_2 C86_2 H86B_2 108.3 . . ?
C87_2 C86_2 H86B_2 108.3 . . ?
H86A_2 C86_2 H86B_2 107.4 . . ?
C86_2 C87_2 C88_2 112.5(15) . . ?
C86_2 C87_2 H87A_2 109.1 . . ?
C88_2 C87_2 H87A_2 109.1 . . ?
C86_2 C87_2 H87B_2 109.1 . . ?
C88_2 C87_2 H87B_2 109.1 . . ?
H87A_2 C87_2 H87B_2 107.8 . . ?
C89_2 C88_2 C87_2 111.7(14) . . ?
C89_2 C88_2 H88A_2 109.3 . . ?
C87_2 C88_2 H88A_2 109.3 . . ?
C89_2 C88_2 H88B_2 109.3 . . ?
C87_2 C88_2 H88B_2 109.3 . . ?
H88A_2 C88_2 H88B_2 107.9 . . ?
C90_2 C89_2 C88_2 116.3(17) . . ?
C90_2 C89_2 H89A_2 108.2 . . ?
C88_2 C89_2 H89A_2 108.2 . . ?
C90_2 C89_2 H89B_2 108.2 . . ?
C88_2 C89_2 H89B_2 108.2 . . ?
H89A_2 C89_2 H89B_2 107.4 . . ?
C89_2 C90_2 H90A_2 109.5 . . ?
C89_2 C90_2 H90B_2 109.5 . . ?
H90A_2 C90_2 H90B_2 109.5 . . ?
C89_2 C90_2 H90C_2 109.5 . . ?
H90A_2 C90_2 H90C_2 109.5 . . ?
H90B_2 C90_2 H90C_2 109.5 . . ?
C92_2 C91_2 C21_2 114.3(9) . . ?
C92_2 C91_2 H91A_2 108.7 . . ?
C21_2 C91_2 H91A_2 108.7 . . ?
C92_2 C91_2 H91B_2 108.7 . . ?
C21_2 C91_2 H91B_2 108.7 . . ?
H91A_2 C91_2 H91B_2 107.6 . . ?
C91_2 C92_2 C93_2 114.2(9) . . ?
C91_2 C92_2 H92A_2 108.7 . . ?
C93_2 C92_2 H92A_2 108.7 . . ?
C91_2 C92_2 H92B_2 108.7 . . ?
C93_2 C92_2 H92B_2 108.7 . . ?
H92A_2 C92_2 H92B_2 107.6 . . ?
C92_2 C93_2 C94_2 112.7(11) . . ?
C92_2 C93_2 H93A_2 109.1 . . ?
C94_2 C93_2 H93A_2 109.1 . . ?
C92_2 C93_2 H93B_2 109.1 . . ?
C94_2 C93_2 H93B_2 109.1 . . ?
H93A_2 C93_2 H93B_2 107.8 . . ?
C95_2 C94_2 C93_2 116.8(11) . . ?
C95_2 C94_2 H94A_2 108.1 . . ?
C93_2 C94_2 H94A_2 108.1 . . ?
C95_2 C94_2 H94B_2 108.1 . . ?
C93_2 C94_2 H94B_2 108.1 . . ?
H94A_2 C94_2 H94B_2 107.3 . . ?
C94_2 C95_2 C96_2 112.5(16) . . ?
C94_2 C95_2 H95A_2 109.1 . . ?
C96_2 C95_2 H95A_2 109.1 . . ?
C94_2 C95_2 H95B_2 109.1 . . ?
C96_2 C95_2 H95B_2 109.1 . . ?
H95A_2 C95_2 H95B_2 107.8 . . ?
C97_2 C96_2 C95_2 117.3(17) . . ?
C97_2 C96_2 H96A_2 108.0 . . ?
C95_2 C96_2 H96A_2 108.0 . . ?
C97_2 C96_2 H96B_2 108.0 . . ?
C95_2 C96_2 H96B_2 108.0 . . ?
H96A_2 C96_2 H96B_2 107.2 . . ?
C96_2 C97_2 C98_2 110(2) . . ?
C96_2 C97_2 H97A_2 109.6 . . ?
C98_2 C97_2 H97A_2 109.6 . . ?
C96_2 C97_2 H97B_2 109.6 . . ?
C98_2 C97_2 H97B_2 109.6 . . ?
H97A_2 C97_2 H97B_2 108.1 . . ?
C99_2 C98_2 C97_2 109.5(19) . . ?
C99_2 C98_2 H98A_2 109.8 . . ?
C97_2 C98_2 H98A_2 109.8 . . ?
C99_2 C98_2 H98B_2 109.8 . . ?
C97_2 C98_2 H98B_2 109.8 . . ?
H98A_2 C98_2 H98B_2 108.2 . . ?
C98_2 C99_2 C100_2 111(2) . . ?
C98_2 C99_2 H99A_2 109.5 . . ?
C100_2 C99_2 H99A_2 109.5 . . ?
C98_2 C99_2 H99B_2 109.5 . . ?
C100_2 C99_2 H99B_2 109.5 . . ?
H99A_2 C99_2 H99B_2 108.1 . . ?
C99_2 C100_2 H10A_2 109.5 . . ?
C99_2 C100_2 H10B_2 109.5 . . ?
H10A_2 C100_2 H10B_2 109.5 . . ?
C99_2 C100_2 H10C_2 109.5 . . ?
H10A_2 C100_2 H10C_2 109.5 . . ?
H10B_2 C100_2 H10C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23_1 C1_1 C2_1 C3_1 2(2) . . . . ?
C23_1 C1_1 C2_1 C25_1 178.6(11) . . . . ?
C1_1 C2_1 C3_1 C5_1 -179.1(13) . . . . ?
C25_1 C2_1 C3_1 C5_1 4(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -3(2) . . . . ?
C25_1 C2_1 C3_1 C4_1 179.7(11) . . . . ?
C5_1 C3_1 C4_1 C24_1 -179.2(12) . . . . ?
C2_1 C3_1 C4_1 C24_1 5.0(19) . . . . ?
C5_1 C3_1 C4_1 C8_1 -2.9(19) . . . . ?
C2_1 C3_1 C4_1 C8_1 -178.7(11) . . . . ?
C4_1 C3_1 C5_1 C6_1 4(2) . . . . ?
C2_1 C3_1 C5_1 C6_1 179.8(12) . . . . ?
C4_1 C3_1 C5_1 C26_1 180.0(11) . . . . ?
C2_1 C3_1 C5_1 C26_1 -4(2) . . . . ?
C3_1 C5_1 C6_1 C7_1 -4(2) . . . . ?
C26_1 C5_1 C6_1 C7_1 179.8(12) . . . . ?
C5_1 C6_1 C7_1 C8_1 3(2) . . . . ?
C5_1 C6_1 C7_1 C9_1 -178.7(13) . . . . ?
C6_1 C7_1 C8_1 C12_1 179.3(12) . . . . ?
C9_1 C7_1 C8_1 C12_1 1(2) . . . . ?
C6_1 C7_1 C8_1 C4_1 -2(2) . . . . ?
C9_1 C7_1 C8_1 C4_1 179.8(11) . . . . ?
C24_1 C4_1 C8_1 C12_1 -3.0(19) . . . . ?
C3_1 C4_1 C8_1 C12_1 -179.3(11) . . . . ?
C24_1 C4_1 C8_1 C7_1 178.2(12) . . . . ?
C3_1 C4_1 C8_1 C7_1 1.9(19) . . . . ?
C6_1 C7_1 C9_1 C10_1 178.9(13) . . . . ?
C8_1 C7_1 C9_1 C10_1 -2.9(19) . . . . ?
C6_1 C7_1 C9_1 C81_1 -4(2) . . . . ?
C8_1 C7_1 C9_1 C81_1 174.2(12) . . . . ?
C7_1 C9_1 C10_1 C11_1 4(2) . . . . ?
C81_1 C9_1 C10_1 C11_1 -173.1(13) . . . . ?
C9_1 C10_1 C11_1 C12_1 -3(2) . . . . ?
C9_1 C10_1 C11_1 C13_1 177.3(12) . . . . ?
C10_1 C11_1 C12_1 C8_1 1(2) . . . . ?
C13_1 C11_1 C12_1 C8_1 -179.4(12) . . . . ?
C10_1 C11_1 C12_1 C16_1 -179.5(13) . . . . ?
C13_1 C11_1 C12_1 C16_1 0.0(19) . . . . ?
C7_1 C8_1 C12_1 C11_1 0(2) . . . . ?
C4_1 C8_1 C12_1 C11_1 -178.9(12) . . . . ?
C7_1 C8_1 C12_1 C16_1 -179.4(12) . . . . ?
C4_1 C8_1 C12_1 C16_1 1.7(19) . . . . ?
C12_1 C11_1 C13_1 C14_1 1.8(19) . . . . ?
C10_1 C11_1 C13_1 C14_1 -178.7(13) . . . . ?
C11_1 C13_1 C14_1 C15_1 -4.5(19) . . . . ?
C11_1 C13_1 C14_1 C27_1 172.1(11) . . . . ?
C13_1 C14_1 C15_1 C17_1 -177.7(12) . . . . ?
C27_1 C14_1 C15_1 C17_1 5.7(19) . . . . ?
C13_1 C14_1 C15_1 C16_1 5.4(19) . . . . ?
C27_1 C14_1 C15_1 C16_1 -171.1(11) . . . . ?
C17_1 C15_1 C16_1 C12_1 179.6(12) . . . . ?
C14_1 C15_1 C16_1 C12_1 -3.6(19) . . . . ?
C17_1 C15_1 C16_1 C20_1 2(2) . . . . ?
C14_1 C15_1 C16_1 C20_1 178.5(12) . . . . ?
C11_1 C12_1 C16_1 C15_1 1(2) . . . . ?
C8_1 C12_1 C16_1 C15_1 -179.7(12) . . . . ?
C11_1 C12_1 C16_1 C20_1 178.8(12) . . . . ?
C8_1 C12_1 C16_1 C20_1 -2(2) . . . . ?
C16_1 C15_1 C17_1 C18_1 0(2) . . . . ?
C14_1 C15_1 C17_1 C18_1 -176.3(12) . . . . ?
C16_1 C15_1 C17_1 C28_1 -179.8(11) . . . . ?
C14_1 C15_1 C17_1 C28_1 3(2) . . . . ?
C15_1 C17_1 C18_1 C19_1 2(2) . . . . ?
C28_1 C17_1 C18_1 C19_1 -178.2(12) . . . . ?
C17_1 C18_1 C19_1 C20_1 -6(2) . . . . ?
C17_1 C18_1 C19_1 C21_1 -178.8(12) . . . . ?
C18_1 C19_1 C20_1 C24_1 -179.3(11) . . . . ?
C21_1 C19_1 C20_1 C24_1 -6(2) . . . . ?
C18_1 C19_1 C20_1 C16_1 8(2) . . . . ?
C21_1 C19_1 C20_1 C16_1 -178.9(12) . . . . ?
C15_1 C16_1 C20_1 C19_1 -6(2) . . . . ?
C12_1 C16_1 C20_1 C19_1 176.1(13) . . . . ?
C15_1 C16_1 C20_1 C24_1 -179.0(12) . . . . ?
C12_1 C16_1 C20_1 C24_1 3(2) . . . . ?
C20_1 C19_1 C21_1 C22_1 3.5(19) . . . . ?
C18_1 C19_1 C21_1 C22_1 176.4(12) . . . . ?
C20_1 C19_1 C21_1 C91_1 177.8(13) . . . . ?
C18_1 C19_1 C21_1 C91_1 -9.4(19) . . . . ?
C19_1 C21_1 C22_1 C23_1 -3(2) . . . . ?
C91_1 C21_1 C22_1 C23_1 -177.5(13) . . . . ?
C21_1 C22_1 C23_1 C24_1 5(2) . . . . ?
C21_1 C22_1 C23_1 C1_1 179.9(13) . . . . ?
C2_1 C1_1 C23_1 C24_1 -1(2) . . . . ?
C2_1 C1_1 C23_1 C22_1 -176.0(13) . . . . ?
C3_1 C4_1 C24_1 C23_1 -5(2) . . . . ?
C8_1 C4_1 C24_1 C23_1 178.8(12) . . . . ?
C3_1 C4_1 C24_1 C20_1 -179.4(11) . . . . ?
C8_1 C4_1 C24_1 C20_1 4(2) . . . . ?
C22_1 C23_1 C24_1 C4_1 178.0(12) . . . . ?
C1_1 C23_1 C24_1 C4_1 3(2) . . . . ?
C22_1 C23_1 C24_1 C20_1 -8(2) . . . . ?
C1_1 C23_1 C24_1 C20_1 177.6(12) . . . . ?
C19_1 C20_1 C24_1 C4_1 -177.4(12) . . . . ?
C16_1 C20_1 C24_1 C4_1 -4(2) . . . . ?
C19_1 C20_1 C24_1 C23_1 8(2) . . . . ?
C16_1 C20_1 C24_1 C23_1 -178.9(12) . . . . ?
C26_1 N1_1 C25_1 O1_1 -177.7(11) . . . . ?
C29_1 N1_1 C25_1 O1_1 -9.1(18) . . . . ?
C26_1 N1_1 C25_1 C2_1 6.4(18) . . . . ?
C29_1 N1_1 C25_1 C2_1 175.1(10) . . . . ?
C1_1 C2_1 C25_1 O1_1 3(2) . . . . ?
C3_1 C2_1 C25_1 O1_1 179.6(12) . . . . ?
C1_1 C2_1 C25_1 N1_1 178.2(12) . . . . ?
C3_1 C2_1 C25_1 N1_1 -4.8(18) . . . . ?
C25_1 N1_1 C26_1 O2_1 177.3(12) . . . . ?
C29_1 N1_1 C26_1 O2_1 8.6(18) . . . . ?
C25_1 N1_1 C26_1 C5_1 -6.8(19) . . . . ?
C29_1 N1_1 C26_1 C5_1 -175.5(11) . . . . ?
C6_1 C5_1 C26_1 O2_1 -3(2) . . . . ?
C3_1 C5_1 C26_1 O2_1 -178.9(13) . . . . ?
C6_1 C5_1 C26_1 N1_1 -178.5(12) . . . . ?
C3_1 C5_1 C26_1 N1_1 5.5(19) . . . . ?
C28_1 N2_1 C27_1 O3_1 175.1(11) . . . . ?
C55_1 N2_1 C27_1 O3_1 -21.1(18) . . . . ?
C28_1 N2_1 C27_1 C14_1 -3.6(18) . . . . ?
C55_1 N2_1 C27_1 C14_1 160.2(10) . . . . ?
C13_1 C14_1 C27_1 O3_1 -1.1(19) . . . . ?
C15_1 C14_1 C27_1 O3_1 175.4(12) . . . . ?
C13_1 C14_1 C27_1 N2_1 177.6(11) . . . . ?
C15_1 C14_1 C27_1 N2_1 -5.9(18) . . . . ?
C27_1 N2_1 C28_1 O4_1 -179.5(12) . . . . ?
C55_1 N2_1 C28_1 O4_1 16.4(17) . . . . ?
C27_1 N2_1 C28_1 C17_1 12.3(18) . . . . ?
C55_1 N2_1 C28_1 C17_1 -151.9(11) . . . . ?
C18_1 C17_1 C28_1 O4_1 0(2) . . . . ?
C15_1 C17_1 C28_1 O4_1 -179.8(13) . . . . ?
C18_1 C17_1 C28_1 N2_1 167.6(11) . . . . ?
C15_1 C17_1 C28_1 N2_1 -12.1(18) . . . . ?
C26_1 N1_1 C29_1 C30_1 -100.5(12) . . . . ?
C25_1 N1_1 C29_1 C30_1 90.0(13) . . . . ?
C26_1 N1_1 C29_1 C34_1 85.9(12) . . . . ?
C25_1 N1_1 C29_1 C34_1 -83.6(12) . . . . ?
C34_1 C29_1 C30_1 C31_1 -6.8(14) . . . . ?
N1_1 C29_1 C30_1 C31_1 -179.8(7) . . . . ?
C34_1 C29_1 C30_1 C35_1 173.3(9) . . . . ?
N1_1 C29_1 C30_1 C35_1 0.3(14) . . . . ?
C29_1 C30_1 C31_1 C32_1 5.2(14) . . . . ?
C35_1 C30_1 C31_1 C32_1 -174.9(9) . . . . ?
C30_1 C31_1 C32_1 C33_1 -3.6(16) . . . . ?
C31_1 C32_1 C33_1 C34_1 3.1(16) . . . . ?
C32_1 C33_1 C34_1 C29_1 -4.2(14) . . . . ?
C32_1 C33_1 C34_1 C45_1 175.8(9) . . . . ?
C30_1 C29_1 C34_1 C33_1 6.4(15) . . . . ?
N1_1 C29_1 C34_1 C33_1 179.7(7) . . . . ?
C30_1 C29_1 C34_1 C45_1 -173.6(8) . . . . ?
N1_1 C29_1 C34_1 C45_1 -0.3(13) . . . . ?
C29_1 C30_1 C35_1 C40_1 -125.1(10) . . . . ?
C31_1 C30_1 C35_1 C40_1 55.0(12) . . . . ?
C29_1 C30_1 C35_1 C36_1 47.4(15) . . . . ?
C31_1 C30_1 C35_1 C36_1 -132.5(9) . . . . ?
C40_1 C35_1 C36_1 C37_1 -5.6(15) . . . . ?
C30_1 C35_1 C36_1 C37_1 -177.9(10) . . . . ?
C35_1 C36_1 C37_1 C38_1 9.2(16) . . . . ?
C36_1 C37_1 C38_1 C39_1 -10.4(16) . . . . ?
C36_1 C37_1 C38_1 C41_1 173.8(10) . . . . ?
C37_1 C38_1 C39_1 C40_1 8.5(15) . . . . ?
C41_1 C38_1 C39_1 C40_1 -175.6(10) . . . . ?
C38_1 C39_1 C40_1 C35_1 -5.2(16) . . . . ?
C36_1 C35_1 C40_1 C39_1 3.4(14) . . . . ?
C30_1 C35_1 C40_1 C39_1 176.1(9) . . . . ?
C39_1 C38_1 C41_1 C44_1 -61.7(13) . . . . ?
C37_1 C38_1 C41_1 C44_1 114.0(10) . . . . ?
C39_1 C38_1 C41_1 C42_1 172.1(9) . . . . ?
C37_1 C38_1 C41_1 C42_1 -12.3(15) . . . . ?
C39_1 C38_1 C41_1 C43_1 54.9(12) . . . . ?
C37_1 C38_1 C41_1 C43_1 -129.5(10) . . . . ?
C33_1 C34_1 C45_1 C50_1 93.5(14) . . . . ?
C29_1 C34_1 C45_1 C50_1 -86.5(15) . . . . ?
C33_1 C34_1 C45_1 C46_1 -87.5(13) . . . . ?
C29_1 C34_1 C45_1 C46_1 92.5(13) . . . . ?
C50_1 C45_1 C46_1 C47_1 -2(2) . . . . ?
C34_1 C45_1 C46_1 C47_1 178.6(13) . . . . ?
C45_1 C46_1 C47_1 C48_1 5(2) . . . . ?
C46_1 C47_1 C48_1 C49_1 -3(2) . . . . ?
C46_1 C47_1 C48_1 C51_1 174.8(14) . . . . ?
C47_1 C48_1 C49_1 C50_1 -2(2) . . . . ?
C51_1 C48_1 C49_1 C50_1 -179.7(15) . . . . ?
C48_1 C49_1 C50_1 C45_1 5(2) . . . . ?
C46_1 C45_1 C50_1 C49_1 -3(2) . . . . ?
C34_1 C45_1 C50_1 C49_1 176.5(14) . . . . ?
C47_1 C48_1 C51_1 C53_1 90(2) . . . . ?
C49_1 C48_1 C51_1 C53_1 -92(2) . . . . ?
C47_1 C48_1 C51_1 C54_1 -136.6(16) . . . . ?
C49_1 C48_1 C51_1 C54_1 41(2) . . . . ?
C47_1 C48_1 C51_1 C52_1 -24(2) . . . . ?
C49_1 C48_1 C51_1 C52_1 153.5(16) . . . . ?
C28_1 N2_1 C55_1 C56_1 -92.4(11) . . . . ?
C27_1 N2_1 C55_1 C56_1 102.3(11) . . . . ?
C28_1 N2_1 C55_1 C60_1 76.8(12) . . . . ?
C27_1 N2_1 C55_1 C60_1 -88.4(11) . . . . ?
C60_1 C55_1 C56_1 C57_1 -0.6(12) . . . . ?
N2_1 C55_1 C56_1 C57_1 167.2(7) . . . . ?
C60_1 C55_1 C56_1 C61_1 177.4(8) . . . . ?
N2_1 C55_1 C56_1 C61_1 -14.7(12) . . . . ?
C55_1 C56_1 C57_1 C58_1 0.3(11) . . . . ?
C61_1 C56_1 C57_1 C58_1 -177.9(8) . . . . ?
C56_1 C57_1 C58_1 C59_1 -0.3(13) . . . . ?
C57_1 C58_1 C59_1 C60_1 0.5(13) . . . . ?
C58_1 C59_1 C60_1 C55_1 -0.7(12) . . . . ?
C58_1 C59_1 C60_1 C71_1 -177.3(8) . . . . ?
C56_1 C55_1 C60_1 C59_1 0.8(12) . . . . ?
N2_1 C55_1 C60_1 C59_1 -167.4(6) . . . . ?
C56_1 C55_1 C60_1 C71_1 177.7(7) . . . . ?
N2_1 C55_1 C60_1 C71_1 9.4(11) . . . . ?
C55_1 C56_1 C61_1 C62_1 119.0(10) . . . . ?
C57_1 C56_1 C61_1 C62_1 -63.0(10) . . . . ?
C55_1 C56_1 C61_1 C66_1 -62.7(11) . . . . ?
C57_1 C56_1 C61_1 C66_1 115.3(9) . . . . ?
C66_1 C61_1 C62_1 C63_1 -1.9(14) . . . . ?
C56_1 C61_1 C62_1 C63_1 176.3(8) . . . . ?
C61_1 C62_1 C63_1 C64_1 0.1(15) . . . . ?
C62_1 C63_1 C64_1 C65_1 2.8(15) . . . . ?
C62_1 C63_1 C64_1 C67_1 -177.1(9) . . . . ?
C63_1 C64_1 C65_1 C66_1 -3.8(15) . . . . ?
C67_1 C64_1 C65_1 C66_1 176.2(8) . . . . ?
C62_1 C61_1 C66_1 C65_1 0.9(12) . . . . ?
C56_1 C61_1 C66_1 C65_1 -177.4(8) . . . . ?
C64_1 C65_1 C66_1 C61_1 1.9(13) . . . . ?
C65_1 C64_1 C67_1 C68_1 -90.9(12) . . . . ?
C63_1 C64_1 C67_1 C68_1 89.0(12) . . . . ?
C65_1 C64_1 C67_1 C70_1 31.8(15) . . . . ?
C63_1 C64_1 C67_1 C70_1 -148.2(12) . . . . ?
C65_1 C64_1 C67_1 C69_1 150.4(12) . . . . ?
C63_1 C64_1 C67_1 C69_1 -29.6(14) . . . . ?
C59_1 C60_1 C71_1 C72_1 72.9(14) . . . . ?
C55_1 C60_1 C71_1 C72_1 -103.5(12) . . . . ?
C59_1 C60_1 C71_1 C76_1 -109.4(12) . . . . ?
C55_1 C60_1 C71_1 C76_1 74.2(13) . . . . ?
C76_1 C71_1 C72_1 C73_1 -5.2(19) . . . . ?
C60_1 C71_1 C72_1 C73_1 172.6(12) . . . . ?
C71_1 C72_1 C73_1 C74_1 4(2) . . . . ?
C72_1 C73_1 C74_1 C75_1 1(2) . . . . ?
C72_1 C73_1 C74_1 C77_1 -177.7(13) . . . . ?
C73_1 C74_1 C75_1 C76_1 -6(2) . . . . ?
C77_1 C74_1 C75_1 C76_1 173.1(13) . . . . ?
C74_1 C75_1 C76_1 C71_1 5(2) . . . . ?
C72_1 C71_1 C76_1 C75_1 0.4(19) . . . . ?
C60_1 C71_1 C76_1 C75_1 -177.4(12) . . . . ?
C75_1 C74_1 C77_1 C80_1 59.1(19) . . . . ?
C73_1 C74_1 C77_1 C80_1 -122.0(17) . . . . ?
C75_1 C74_1 C77_1 C79_1 -175.3(14) . . . . ?
C73_1 C74_1 C77_1 C79_1 4(2) . . . . ?
C75_1 C74_1 C77_1 C78_1 -55.2(18) . . . . ?
C73_1 C74_1 C77_1 C78_1 123.7(15) . . . . ?
C10_1 C9_1 C81_1 C82_1 70.8(17) . . . . ?
C7_1 C9_1 C81_1 C82_1 -106.3(15) . . . . ?
C9_1 C81_1 C82_1 C83_1 40(2) . . . . ?
C81_1 C82_1 C83_1 C84_1 173.8(14) . . . . ?
C82_1 C83_1 C84_1 C85_1 166(2) . . . . ?
C83_1 C84_1 C85_1 C86_1 -175(2) . . . . ?
C84_1 C85_1 C86_1 C87_1 173(2) . . . . ?
C85_1 C86_1 C87_1 C88_1 72(4) . . . . ?
C86_1 C87_1 C88_1 C89_1 171(2) . . . . ?
C87_1 C88_1 C89_1 C90_1 125(3) . . . . ?
C22_1 C21_1 C91_1 C92_1 104.4(13) . . . . ?
C19_1 C21_1 C91_1 C92_1 -69.6(15) . . . . ?
C21_1 C91_1 C92_1 C93_1 -64.3(13) . . . . ?
C91_1 C92_1 C93_1 C94_1 -178.4(9) . . . . ?
C92_1 C93_1 C94_1 C95_1 177.5(15) . . . . ?
C93_1 C94_1 C95_1 C96_1 -178.3(15) . . . . ?
C94_1 C95_1 C96_1 C97_1 -81(3) . . . . ?
C95_1 C96_1 C97_1 C98_1 -67(3) . . . . ?
C96_1 C97_1 C98_1 C99_1 174(3) . . . . ?
C97_1 C98_1 C99_1 C100_1 -174(3) . . . . ?
C23_2 C1_2 C2_2 C3_2 -2(2) . . . . ?
C23_2 C1_2 C2_2 C25_2 178.6(11) . . . . ?
C1_2 C2_2 C3_2 C5_2 -179.8(13) . . . . ?
C25_2 C2_2 C3_2 C5_2 0(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 2(2) . . . . ?
C25_2 C2_2 C3_2 C4_2 -178.2(11) . . . . ?
C5_2 C3_2 C4_2 C24_2 177.9(12) . . . . ?
C2_2 C3_2 C4_2 C24_2 -4(2) . . . . ?
C5_2 C3_2 C4_2 C8_2 6(2) . . . . ?
C2_2 C3_2 C4_2 C8_2 -176.3(12) . . . . ?
C2_2 C3_2 C5_2 C6_2 178.5(12) . . . . ?
C4_2 C3_2 C5_2 C6_2 -4(2) . . . . ?
C2_2 C3_2 C5_2 C26_2 -1(2) . . . . ?
C4_2 C3_2 C5_2 C26_2 177.0(12) . . . . ?
C3_2 C5_2 C6_2 C7_2 2(2) . . . . ?
C26_2 C5_2 C6_2 C7_2 -178.8(13) . . . . ?
C5_2 C6_2 C7_2 C8_2 -2(2) . . . . ?
C5_2 C6_2 C7_2 C9_2 178.9(13) . . . . ?
C6_2 C7_2 C8_2 C12_2 -177.9(12) . . . . ?
C9_2 C7_2 C8_2 C12_2 1(2) . . . . ?
C6_2 C7_2 C8_2 C4_2 4(2) . . . . ?
C9_2 C7_2 C8_2 C4_2 -176.9(12) . . . . ?
C24_2 C4_2 C8_2 C12_2 4(2) . . . . ?
C3_2 C4_2 C8_2 C12_2 176.0(12) . . . . ?
C24_2 C4_2 C8_2 C7_2 -178.1(12) . . . . ?
C3_2 C4_2 C8_2 C7_2 -6.0(19) . . . . ?
C8_2 C7_2 C9_2 C10_2 -3(2) . . . . ?
C6_2 C7_2 C9_2 C10_2 176.4(13) . . . . ?
C8_2 C7_2 C9_2 C81_2 173.0(12) . . . . ?
C6_2 C7_2 C9_2 C81_2 -8(2) . . . . ?
C7_2 C9_2 C10_2 C11_2 4(2) . . . . ?
C81_2 C9_2 C10_2 C11_2 -171.3(13) . . . . ?
C9_2 C10_2 C11_2 C12_2 -5(2) . . . . ?
C9_2 C10_2 C11_2 C13_2 177.8(13) . . . . ?
C7_2 C8_2 C12_2 C11_2 -1(2) . . . . ?
C4_2 C8_2 C12_2 C11_2 176.7(12) . . . . ?
C7_2 C8_2 C12_2 C16_2 -178.3(13) . . . . ?
C4_2 C8_2 C12_2 C16_2 0(2) . . . . ?
C10_2 C11_2 C12_2 C8_2 3(2) . . . . ?
C13_2 C11_2 C12_2 C8_2 -179.3(12) . . . . ?
C10_2 C11_2 C12_2 C16_2 180.0(13) . . . . ?
C13_2 C11_2 C12_2 C16_2 -2(2) . . . . ?
C10_2 C11_2 C13_2 C14_2 178.3(13) . . . . ?
C12_2 C11_2 C13_2 C14_2 1(2) . . . . ?
C11_2 C13_2 C14_2 C15_2 1(2) . . . . ?
C11_2 C13_2 C14_2 C27_2 172.4(12) . . . . ?
C13_2 C14_2 C15_2 C17_2 179.0(13) . . . . ?
C27_2 C14_2 C15_2 C17_2 8(2) . . . . ?
C13_2 C14_2 C15_2 C16_2 -1(2) . . . . ?
C27_2 C14_2 C15_2 C16_2 -172.0(12) . . . . ?
C17_2 C15_2 C16_2 C12_2 179.4(13) . . . . ?
C14_2 C15_2 C16_2 C12_2 -1(2) . . . . ?
C17_2 C15_2 C16_2 C20_2 1(2) . . . . ?
C14_2 C15_2 C16_2 C20_2 -179.2(12) . . . . ?
C8_2 C12_2 C16_2 C15_2 179.5(12) . . . . ?
C11_2 C12_2 C16_2 C15_2 3(2) . . . . ?
C8_2 C12_2 C16_2 C20_2 -2(2) . . . . ?
C11_2 C12_2 C16_2 C20_2 -179.3(12) . . . . ?
C16_2 C15_2 C17_2 C18_2 -2(2) . . . . ?
C14_2 C15_2 C17_2 C18_2 178.2(12) . . . . ?
C16_2 C15_2 C17_2 C28_2 177.9(12) . . . . ?
C14_2 C15_2 C17_2 C28_2 -2(2) . . . . ?
C15_2 C17_2 C18_2 C19_2 1(2) . . . . ?
C28_2 C17_2 C18_2 C19_2 -179.4(12) . . . . ?
C17_2 C18_2 C19_2 C20_2 2(2) . . . . ?
C17_2 C18_2 C19_2 C21_2 177.2(12) . . . . ?
C18_2 C19_2 C20_2 C24_2 178.9(12) . . . . ?
C21_2 C19_2 C20_2 C24_2 3(2) . . . . ?
C18_2 C19_2 C20_2 C16_2 -3(2) . . . . ?
C21_2 C19_2 C20_2 C16_2 -178.2(12) . . . . ?
C15_2 C16_2 C20_2 C24_2 179.7(12) . . . . ?
C12_2 C16_2 C20_2 C24_2 2(2) . . . . ?
C15_2 C16_2 C20_2 C19_2 1(2) . . . . ?
C12_2 C16_2 C20_2 C19_2 -177.0(13) . . . . ?
C20_2 C19_2 C21_2 C22_2 -5(2) . . . . ?
C18_2 C19_2 C21_2 C22_2 179.9(12) . . . . ?
C20_2 C19_2 C21_2 C91_2 172.2(12) . . . . ?
C18_2 C19_2 C21_2 C91_2 -3(2) . . . . ?
C19_2 C21_2 C22_2 C23_2 5(2) . . . . ?
C91_2 C21_2 C22_2 C23_2 -171.8(13) . . . . ?
C21_2 C22_2 C23_2 C24_2 -4(2) . . . . ?
C21_2 C22_2 C23_2 C1_2 -178.7(12) . . . . ?
C2_2 C1_2 C23_2 C22_2 178.2(14) . . . . ?
C2_2 C1_2 C23_2 C24_2 3(2) . . . . ?
C3_2 C4_2 C24_2 C20_2 -176.8(12) . . . . ?
C8_2 C4_2 C24_2 C20_2 -5(2) . . . . ?
C3_2 C4_2 C24_2 C23_2 6(2) . . . . ?
C8_2 C4_2 C24_2 C23_2 177.9(11) . . . . ?
C19_2 C20_2 C24_2 C4_2 -179.5(13) . . . . ?
C16_2 C20_2 C24_2 C4_2 2(2) . . . . ?
C19_2 C20_2 C24_2 C23_2 -2(2) . . . . ?
C16_2 C20_2 C24_2 C23_2 179.5(12) . . . . ?
C22_2 C23_2 C24_2 C4_2 179.6(13) . . . . ?
C1_2 C23_2 C24_2 C4_2 -5.1(19) . . . . ?
C22_2 C23_2 C24_2 C20_2 2(2) . . . . ?
C1_2 C23_2 C24_2 C20_2 177.4(12) . . . . ?
C26_2 N1_2 C25_2 O1_2 -175.6(11) . . . . ?
C29_2 N1_2 C25_2 O1_2 -6.1(17) . . . . ?
C26_2 N1_2 C25_2 C2_2 3.2(18) . . . . ?
C29_2 N1_2 C25_2 C2_2 172.7(11) . . . . ?
C1_2 C2_2 C25_2 O1_2 -3(2) . . . . ?
C3_2 C2_2 C25_2 O1_2 178.0(12) . . . . ?
C1_2 C2_2 C25_2 N1_2 178.7(12) . . . . ?
C3_2 C2_2 C25_2 N1_2 -0.8(18) . . . . ?
C25_2 N1_2 C26_2 O2_2 177.6(11) . . . . ?
C29_2 N1_2 C26_2 O2_2 8.4(18) . . . . ?
C25_2 N1_2 C26_2 C5_2 -4.3(19) . . . . ?
C29_2 N1_2 C26_2 C5_2 -173.5(11) . . . . ?
C6_2 C5_2 C26_2 O2_2 2(2) . . . . ?
C3_2 C5_2 C26_2 O2_2 -178.9(13) . . . . ?
C6_2 C5_2 C26_2 N1_2 -176.2(12) . . . . ?
C3_2 C5_2 C26_2 N1_2 3.1(19) . . . . ?
C28_2 N2_2 C27_2 O3_2 179.3(12) . . . . ?
C55_2 N2_2 C27_2 O3_2 -14.9(18) . . . . ?
C28_2 N2_2 C27_2 C14_2 -3.7(19) . . . . ?
C55_2 N2_2 C27_2 C14_2 162.1(11) . . . . ?
C13_2 C14_2 C27_2 O3_2 0(2) . . . . ?
C15_2 C14_2 C27_2 O3_2 171.8(13) . . . . ?
C13_2 C14_2 C27_2 N2_2 -176.4(12) . . . . ?
C15_2 C14_2 C27_2 N2_2 -5.0(19) . . . . ?
C27_2 N2_2 C28_2 O4_2 -171.9(12) . . . . ?
C55_2 N2_2 C28_2 O4_2 21.9(19) . . . . ?
C27_2 N2_2 C28_2 C17_2 9(2) . . . . ?
C55_2 N2_2 C28_2 C17_2 -157.0(11) . . . . ?
C18_2 C17_2 C28_2 O4_2 -5(2) . . . . ?
C15_2 C17_2 C28_2 O4_2 174.7(14) . . . . ?
C18_2 C17_2 C28_2 N2_2 173.5(12) . . . . ?
C15_2 C17_2 C28_2 N2_2 -7(2) . . . . ?
C26_2 N1_2 C29_2 C30_2 -100.2(12) . . . . ?
C25_2 N1_2 C29_2 C30_2 90.1(12) . . . . ?
C26_2 N1_2 C29_2 C34_2 82.6(13) . . . . ?
C25_2 N1_2 C29_2 C34_2 -87.1(11) . . . . ?
C34_2 C29_2 C30_2 C31_2 -3.2(13) . . . . ?
N1_2 C29_2 C30_2 C31_2 179.8(7) . . . . ?
C34_2 C29_2 C30_2 C35_2 177.5(8) . . . . ?
N1_2 C29_2 C30_2 C35_2 0.5(14) . . . . ?
C29_2 C30_2 C31_2 C32_2 1.7(14) . . . . ?
C35_2 C30_2 C31_2 C32_2 -178.9(9) . . . . ?
C30_2 C31_2 C32_2 C33_2 1.5(17) . . . . ?
C31_2 C32_2 C33_2 C34_2 -3.2(16) . . . . ?
C32_2 C33_2 C34_2 C29_2 1.7(14) . . . . ?
C32_2 C33_2 C34_2 C45_2 176.6(9) . . . . ?
C30_2 C29_2 C34_2 C33_2 1.6(14) . . . . ?
N1_2 C29_2 C34_2 C33_2 178.7(7) . . . . ?
C30_2 C29_2 C34_2 C45_2 -173.3(8) . . . . ?
N1_2 C29_2 C34_2 C45_2 3.8(12) . . . . ?
C29_2 C30_2 C35_2 C36_2 48.5(14) . . . . ?
C31_2 C30_2 C35_2 C36_2 -130.8(9) . . . . ?
C29_2 C30_2 C35_2 C40_2 -125.5(10) . . . . ?
C31_2 C30_2 C35_2 C40_2 55.2(12) . . . . ?
C40_2 C35_2 C36_2 C37_2 -3.7(15) . . . . ?
C30_2 C35_2 C36_2 C37_2 -177.6(9) . . . . ?
C35_2 C36_2 C37_2 C38_2 7.1(16) . . . . ?
C36_2 C37_2 C38_2 C39_2 -10.9(15) . . . . ?
C36_2 C37_2 C38_2 C41_2 176.8(10) . . . . ?
C37_2 C38_2 C39_2 C40_2 11.4(17) . . . . ?
C41_2 C38_2 C39_2 C40_2 -176.3(10) . . . . ?
C38_2 C39_2 C40_2 C35_2 -8.1(17) . . . . ?
C36_2 C35_2 C40_2 C39_2 4.1(15) . . . . ?
C30_2 C35_2 C40_2 C39_2 178.3(10) . . . . ?
C39_2 C38_2 C41_2 C44_2 -84.4(18) . . . . ?
C37_2 C38_2 C41_2 C44_2 87.8(17) . . . . ?
C39_2 C38_2 C41_2 C42_2 158.4(11) . . . . ?
C37_2 C38_2 C41_2 C42_2 -29.5(16) . . . . ?
C39_2 C38_2 C41_2 C43_2 42.4(17) . . . . ?
C37_2 C38_2 C41_2 C43_2 -145.4(14) . . . . ?
C33_2 C34_2 C45_2 C50_2 100.6(14) . . . . ?
C29_2 C34_2 C45_2 C50_2 -84.6(15) . . . . ?
C33_2 C34_2 C45_2 C46_2 -81.1(13) . . . . ?
C29_2 C34_2 C45_2 C46_2 93.8(13) . . . . ?
C50_2 C45_2 C46_2 C47_2 7(2) . . . . ?
C34_2 C45_2 C46_2 C47_2 -172.0(14) . . . . ?
C45_2 C46_2 C47_2 C48_2 -7(2) . . . . ?
C46_2 C47_2 C48_2 C49_2 7(2) . . . . ?
C46_2 C47_2 C48_2 C51_2 179.0(15) . . . . ?
C47_2 C48_2 C49_2 C50_2 -7(2) . . . . ?
C51_2 C48_2 C49_2 C50_2 -179.9(15) . . . . ?
C48_2 C49_2 C50_2 C45_2 8(3) . . . . ?
C46_2 C45_2 C50_2 C49_2 -7(2) . . . . ?
C34_2 C45_2 C50_2 C49_2 171.6(15) . . . . ?
C47_2 C48_2 C51_2 C53_2 -108.6(18) . . . . ?
C49_2 C48_2 C51_2 C53_2 64(2) . . . . ?
C47_2 C48_2 C51_2 C54_2 126.7(17) . . . . ?
C49_2 C48_2 C51_2 C54_2 -61(2) . . . . ?
C47_2 C48_2 C51_2 C52_2 3(2) . . . . ?
C49_2 C48_2 C51_2 C52_2 174.7(16) . . . . ?
C28_2 N2_2 C55_2 C56_2 -95.5(12) . . . . ?
C27_2 N2_2 C55_2 C56_2 97.3(12) . . . . ?
C28_2 N2_2 C55_2 C60_2 73.1(13) . . . . ?
C27_2 N2_2 C55_2 C60_2 -94.0(12) . . . . ?
C60_2 C55_2 C56_2 C57_2 0.7(14) . . . . ?
N2_2 C55_2 C56_2 C57_2 167.8(8) . . . . ?
C60_2 C55_2 C56_2 C61_2 179.8(9) . . . . ?
N2_2 C55_2 C56_2 C61_2 -13.1(14) . . . . ?
C55_2 C56_2 C57_2 C58_2 0.5(14) . . . . ?
C61_2 C56_2 C57_2 C58_2 -178.7(10) . . . . ?
C56_2 C57_2 C58_2 C59_2 -1.8(17) . . . . ?
C57_2 C58_2 C59_2 C60_2 2.0(17) . . . . ?
C58_2 C59_2 C60_2 C55_2 -0.8(14) . . . . ?
C58_2 C59_2 C60_2 C71_2 179.7(10) . . . . ?
C56_2 C55_2 C60_2 C59_2 -0.6(15) . . . . ?
N2_2 C55_2 C60_2 C59_2 -168.4(7) . . . . ?
C56_2 C55_2 C60_2 C71_2 178.9(8) . . . . ?
N2_2 C55_2 C60_2 C71_2 11.1(13) . . . . ?
C55_2 C56_2 C61_2 C62_2 117.6(11) . . . . ?
C57_2 C56_2 C61_2 C62_2 -63.4(12) . . . . ?
C55_2 C56_2 C61_2 C66_2 -65.7(12) . . . . ?
C57_2 C56_2 C61_2 C66_2 113.3(9) . . . . ?
C66_2 C61_2 C62_2 C63_2 -1.8(15) . . . . ?
C56_2 C61_2 C62_2 C63_2 174.9(9) . . . . ?
C61_2 C62_2 C63_2 C64_2 0.9(16) . . . . ?
C62_2 C63_2 C64_2 C65_2 -1.9(15) . . . . ?
C62_2 C63_2 C64_2 C67_2 -178.4(9) . . . . ?
C63_2 C64_2 C65_2 C66_2 3.7(15) . . . . ?
C67_2 C64_2 C65_2 C66_2 -179.7(8) . . . . ?
C62_2 C61_2 C66_2 C65_2 3.5(13) . . . . ?
C56_2 C61_2 C66_2 C65_2 -173.1(8) . . . . ?
C64_2 C65_2 C66_2 C61_2 -4.4(14) . . . . ?
C65_2 C64_2 C67_2 C68_2 -66.4(13) . . . . ?
C63_2 C64_2 C67_2 C68_2 110.3(11) . . . . ?
C65_2 C64_2 C67_2 C70_2 58.8(13) . . . . ?
C63_2 C64_2 C67_2 C70_2 -124.5(11) . . . . ?
C65_2 C64_2 C67_2 C69_2 177.5(8) . . . . ?
C63_2 C64_2 C67_2 C69_2 -5.8(13) . . . . ?
C59_2 C60_2 C71_2 C72_2 -109.3(15) . . . . ?
C55_2 C60_2 C71_2 C72_2 71.2(16) . . . . ?
C59_2 C60_2 C71_2 C76_2 66.6(16) . . . . ?
C55_2 C60_2 C71_2 C76_2 -112.9(14) . . . . ?
C76_2 C71_2 C72_2 C73_2 11(2) . . . . ?
C60_2 C71_2 C72_2 C73_2 -173.0(14) . . . . ?
C71_2 C72_2 C73_2 C74_2 -8(3) . . . . ?
C72_2 C73_2 C74_2 C75_2 1(3) . . . . ?
C72_2 C73_2 C74_2 C77_2 -179.2(17) . . . . ?
C73_2 C74_2 C75_2 C76_2 1(3) . . . . ?
C77_2 C74_2 C75_2 C76_2 -177.9(19) . . . . ?
C74_2 C75_2 C76_2 C71_2 2(3) . . . . ?
C72_2 C71_2 C76_2 C75_2 -8(2) . . . . ?
C60_2 C71_2 C76_2 C75_2 175.8(15) . . . . ?
C73_2 C74_2 C77_2 C80_2 -159(2) . . . . ?
C75_2 C74_2 C77_2 C80_2 21(3) . . . . ?
C73_2 C74_2 C77_2 C79_2 73(3) . . . . ?
C75_2 C74_2 C77_2 C79_2 -108(3) . . . . ?
C73_2 C74_2 C77_2 C78_2 -46(3) . . . . ?
C75_2 C74_2 C77_2 C78_2 133(2) . . . . ?
C10_2 C9_2 C81_2 C82_2 70.7(15) . . . . ?
C7_2 C9_2 C81_2 C82_2 -104.9(13) . . . . ?
C9_2 C81_2 C82_2 C83_2 53.1(12) . . . . ?
C81_2 C82_2 C83_2 C84_2 175.7(9) . . . . ?
C82_2 C83_2 C84_2 C85_2 174.4(11) . . . . ?
C83_2 C84_2 C85_2 C86_2 -175.4(13) . . . . ?
C84_2 C85_2 C86_2 C87_2 -177.0(15) . . . . ?
C85_2 C86_2 C87_2 C88_2 -62(3) . . . . ?
C86_2 C87_2 C88_2 C89_2 -167.6(17) . . . . ?
C87_2 C88_2 C89_2 C90_2 -179(2) . . . . ?
C22_2 C21_2 C91_2 C92_2 104.1(13) . . . . ?
C19_2 C21_2 C91_2 C92_2 -72.8(15) . . . . ?
C21_2 C91_2 C92_2 C93_2 -63.3(12) . . . . ?
C91_2 C92_2 C93_2 C94_2 -178.4(9) . . . . ?
C92_2 C93_2 C94_2 C95_2 -178.6(13) . . . . ?
C93_2 C94_2 C95_2 C96_2 178.5(15) . . . . ?
C94_2 C95_2 C96_2 C97_2 -120(3) . . . . ?
C95_2 C96_2 C97_2 C98_2 164(3) . . . . ?
C96_2 C97_2 C98_2 C99_2 -143(4) . . . . ?
C97_2 C98_2 C99_2 C100_2 -40(5) . . . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_SiSoCDI-OeOe27-P_a
_database_code_depnum_ccdc_archive 'CCDC 2540048'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H106 N2 O4, 2(C20 H12)'
_chemical_formula_sum            'C140 H130 N2 O4'
_chemical_formula_weight         1904.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.447(13)
_cell_length_b                   22.601(5)
_cell_length_c                   15.846(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.390(9)
_cell_angle_gamma                90
_cell_volume                     5250(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16928
_cell_measurement_theta_min      1.419
_cell_measurement_theta_max      27.996

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.055
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61989
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99296
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.419
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             15165
_reflns_number_gt                6816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2878P)²+0.1900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15165
_refine_ls_number_parameters     797
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.1298
_refine_ls_wR_factor_ref         0.4422
_refine_ls_wR_factor_gt          0.3743
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1_1 O 0.62956(18) 0.25211(8) 0.45106(17) 0.0938(7) Uani 1 1 d . . . . .
O2_1 O 0.43123(16) 0.25029(8) 0.60883(15) 0.0834(6) Uani 1 1 d . . . . .
N1_1 N 0.53017(17) 0.25260(9) 0.52958(16) 0.0755(6) Uani 1 1 d . . . . .
C1_1 C 0.6224(2) 0.37610(11) 0.4311(2) 0.0765(7) Uani 1 1 d . . . . .
H1_1 H 0.660928 0.354878 0.405482 0.092 Uiso 1 1 calc R U . . .
C2_1 C 0.5737(2) 0.34592(11) 0.4762(2) 0.0734(7) Uani 1 1 d . . . . .
C3_1 C 0.5152(2) 0.37584(11) 0.51513(19) 0.0703(7) Uani 1 1 d . . . . .
C4_1 C 0.50775(19) 0.43777(11) 0.50742(18) 0.0697(7) Uani 1 1 d . . . . .
C5_1 C 0.4641(2) 0.34501(11) 0.56107(19) 0.0718(7) Uani 1 1 d . . . . .
C6_1 C 0.4084(2) 0.37453(11) 0.5988(2) 0.0741(7) Uani 1 1 d . . . . .
H6_1 H 0.375152 0.352866 0.629809 0.089 Uiso 1 1 calc R U . . .
C7_1 C 0.3993(2) 0.43696(11) 0.5926(2) 0.0740(7) Uani 1 1 d . . . . .
C8_1 C 0.4498(2) 0.46824(11) 0.54696(18) 0.0702(7) Uani 1 1 d . . . . .
C9_1 C 0.3419(2) 0.46857(12) 0.6315(2) 0.0807(8) Uani 1 1 d . U . . .
H9_1 H 0.308652 0.447428 0.662968 0.097 Uiso 0.647(5) 1 calc R U P A 1
C10_1 C 0.3335(2) 0.52886(13) 0.6245(2) 0.0834(8) Uani 1 1 d . . . . .
H10_1 H 0.294289 0.549136 0.650420 0.100 Uiso 0.353(5) 1 calc R U P A 2
C11_1 C 0.3841(2) 0.56121(12) 0.5779(2) 0.0756(7) Uani 1 1 d . . . . .
C12_1 C 0.44154(19) 0.53108(11) 0.53887(18) 0.0693(7) Uani 1 1 d . . . . .
C13_1 C 0.5811(2) 0.28081(12) 0.4834(2) 0.0775(8) Uani 1 1 d . . . . .
C14_1 C 0.4716(2) 0.27945(11) 0.5696(2) 0.0740(7) Uani 1 1 d . . . . .
C15_1 C 0.5381(2) 0.18877(11) 0.5341(2) 0.0800(8) Uani 1 1 d . . . . .
C16_1 C 0.6150(2) 0.16394(12) 0.5960(2) 0.0846(8) Uani 1 1 d . . . . .
C17_1 C 0.6256(3) 0.10272(13) 0.5926(3) 0.1003(11) Uani 1 1 d . . . . .
H17_1 H 0.677752 0.084211 0.632482 0.120 Uiso 1 1 calc R U . . .
C18_1 C 0.5610(3) 0.06900(14) 0.5321(3) 0.1124(12) Uani 1 1 d . . . . .
H18_1 H 0.569061 0.027373 0.530831 0.135 Uiso 1 1 calc R U . . .
C19_1 C 0.4858(3) 0.09430(13) 0.4739(3) 0.1002(11) Uani 1 1 d . . . . .
H19_1 H 0.441586 0.069993 0.433479 0.120 Uiso 1 1 calc R U . . .
C20_1 C 0.4726(2) 0.15551(12) 0.4726(2) 0.0834(8) Uani 1 1 d . . . . .
C21_1 C 0.6819(2) 0.19980(13) 0.6643(2) 0.0843(8) Uani 1 1 d . . . . .
C22_1 C 0.6585(2) 0.22645(15) 0.7325(2) 0.0860(8) Uani 1 1 d . . . . .
H22_1 H 0.597124 0.224403 0.732733 0.103 Uiso 1 1 calc R U . . .
C23_1 C 0.7225(2) 0.25606(16) 0.8004(2) 0.0914(9) Uani 1 1 d . . . . .
H23_1 H 0.704448 0.272895 0.847203 0.110 Uiso 1 1 calc R U . . .
C24_1 C 0.8124(3) 0.26179(16) 0.8020(2) 0.0933(9) Uani 1 1 d D U . . .
C25_1 C 0.8351(3) 0.23647(17) 0.7328(3) 0.1002(11) Uani 1 1 d . . . . .
H25_1 H 0.896189 0.239895 0.732026 0.120 Uiso 1 1 calc R U . . .
C26_1 C 0.7719(3) 0.20589(15) 0.6636(3) 0.0957(10) Uani 1 1 d . . . . .
H26_1 H 0.789868 0.189420 0.616487 0.115 Uiso 1 1 calc R U . . .
C27_1 C 0.8785(4) 0.2941(3) 0.8838(4) 0.0910(17) Uani 0.713(7) 1 d D U P B 1
C28_1 C 0.8434(5) 0.3546(3) 0.9037(4) 0.119(2) Uani 0.713(7) 1 d D . P B 1
H28A_1 H 0.889836 0.373354 0.953612 0.178 Uiso 0.713(7) 1 calc R U P B 1
H28B_1 H 0.787335 0.349057 0.919204 0.178 Uiso 0.713(7) 1 calc R U P B 1
H28C_1 H 0.830724 0.379997 0.851054 0.178 Uiso 0.713(7) 1 calc R U P B 1
C29_1 C 0.9711(5) 0.3060(4) 0.8716(5) 0.116(2) Uani 0.713(7) 1 d D . P B 1
H29A_1 H 1.010409 0.326887 0.923899 0.174 Uiso 0.713(7) 1 calc R U P B 1
H29B_1 H 0.962746 0.330468 0.818524 0.174 Uiso 0.713(7) 1 calc R U P B 1
H29C_1 H 0.999546 0.268398 0.864527 0.174 Uiso 0.713(7) 1 calc R U P B 1
C30_1 C 0.8906(5) 0.2545(3) 0.9652(4) 0.116(2) Uani 0.713(7) 1 d D . P B 1
H30A_1 H 0.832284 0.251019 0.977103 0.174 Uiso 0.713(7) 1 calc R U P B 1
H30B_1 H 0.936244 0.271929 1.016952 0.174 Uiso 0.713(7) 1 calc R U P B 1
H30C_1 H 0.910999 0.215129 0.953590 0.174 Uiso 0.713(7) 1 calc R U P B 1
C31_1 C 0.3925(2) 0.18202(12) 0.4034(2) 0.0837(8) Uani 1 1 d . . . . .
C32_1 C 0.3076(3) 0.18362(16) 0.4143(3) 0.0969(10) Uani 1 1 d . . . . .
H32_1 H 0.300655 0.171809 0.469320 0.116 Uiso 1 1 calc R U . . .
C33_1 C 0.2323(3) 0.20233(19) 0.3456(3) 0.1054(11) Uani 1 1 d . . . . .
H33_1 H 0.174080 0.202096 0.353982 0.126 Uiso 1 1 calc R U . . .
C34_1 C 0.2396(3) 0.22142(15) 0.2648(2) 0.0913(9) Uani 1 1 d . . . . .
C35_1 C 0.3261(3) 0.22145(13) 0.2569(2) 0.0873(9) Uani 1 1 d . . . . .
H35_1 H 0.334162 0.234934 0.203109 0.105 Uiso 1 1 calc R U . . .
C36_1 C 0.4014(2) 0.20237(13) 0.3253(2) 0.0854(8) Uani 1 1 d . . . . .
H36_1 H 0.460054 0.203429 0.317846 0.103 Uiso 1 1 calc R U . . .
C37_1 C 0.1553(3) 0.23853(19) 0.1884(3) 0.1028(11) Uani 1 1 d . . . . .
C38_1 C 0.1803(3) 0.2614(2) 0.1080(3) 0.1245(15) Uani 1 1 d . . . . .
H38A_1 H 0.211977 0.230147 0.086313 0.187 Uiso 1 1 calc R U . . .
H38B_1 H 0.220386 0.295886 0.125611 0.187 Uiso 1 1 calc R U . . .
H38C_1 H 0.124670 0.272655 0.060646 0.187 Uiso 1 1 calc R U . . .
C39_1 C 0.1026(3) 0.2870(2) 0.2180(3) 0.1152(13) Uani 1 1 d . . . . .
H39A_1 H 0.047717 0.297042 0.168834 0.173 Uiso 1 1 calc R U . . .
H39B_1 H 0.141179 0.322164 0.235539 0.173 Uiso 1 1 calc R U . . .
H39C_1 H 0.084924 0.272887 0.268753 0.173 Uiso 1 1 calc R U . . .
C40_1 C 0.0940(3) 0.1829(2) 0.1606(3) 0.1262(15) Uani 1 1 d . . . . .
H40A_1 H 0.038799 0.193086 0.111895 0.189 Uiso 1 1 calc R U . . .
H40B_1 H 0.076851 0.168564 0.211560 0.189 Uiso 1 1 calc R U . . .
H40C_1 H 0.127504 0.151824 0.140917 0.189 Uiso 1 1 calc R U . . .
C41_1 C 0.2618(4) 0.5599(2) 0.6565(4) 0.0837(13) Uani 0.647(5) 1 d D . P A 1
H41A_1 H 0.293364 0.589321 0.702051 0.100 Uiso 0.647(5) 1 calc R U P A 1
H41B_1 H 0.220532 0.581910 0.605666 0.100 Uiso 0.647(5) 1 calc R U P A 1
C42_1 C 0.2036(4) 0.5209(2) 0.6956(4) 0.0822(13) Uani 0.647(5) 1 d D U P A 1
H42A_1 H 0.171536 0.491058 0.650873 0.099 Uiso 0.647(5) 1 calc R U P A 1
H42B_1 H 0.243684 0.499521 0.747912 0.099 Uiso 0.647(5) 1 calc R U P A 1
C43_1 C 0.1338(4) 0.5563(3) 0.7235(4) 0.0859(15) Uani 0.647(5) 1 d D U P A 1
H43A_1 H 0.093745 0.577660 0.671171 0.103 Uiso 0.647(5) 1 calc R U P A 1
H43B_1 H 0.165910 0.586183 0.768146 0.103 Uiso 0.647(5) 1 calc R U P A 1
C44_1 C 0.0737(5) 0.5167(3) 0.7639(5) 0.0836(16) Uani 0.647(5) 1 d D U P A 1
H44A_1 H 0.035330 0.490216 0.717120 0.100 Uiso 0.647(5) 1 calc R U P A 1
H44B_1 H 0.113696 0.491603 0.811642 0.100 Uiso 0.647(5) 1 calc R U P A 1
C45_1 C 0.0126(5) 0.5541(3) 0.8018(6) 0.0868(17) Uani 0.647(5) 1 d D U P A 1
H45A_1 H 0.051042 0.581761 0.846511 0.104 Uiso 0.647(5) 1 calc R U P A 1
H45B_1 H -0.028808 0.578017 0.753333 0.104 Uiso 0.647(5) 1 calc R U P A 1
C46_1 C -0.0443(6) 0.5170(3) 0.8450(6) 0.0816(16) Uani 0.647(5) 1 d D U P A 1
H46A_1 H -0.086156 0.491584 0.799197 0.098 Uiso 0.647(5) 1 calc R U P A 1
H46B_1 H -0.003180 0.490849 0.890274 0.098 Uiso 0.647(5) 1 calc R U P A 1
C47_1 C -0.1000(6) 0.5544(3) 0.8891(6) 0.0871(18) Uani 0.647(5) 1 d D U P A 1
H47A_1 H -0.057669 0.579782 0.934670 0.104 Uiso 0.647(5) 1 calc R U P A 1
H47B_1 H -0.140263 0.580839 0.843607 0.104 Uiso 0.647(5) 1 calc R U P A 1
C48_1 C -0.1573(6) 0.5205(3) 0.9321(6) 0.0863(18) Uani 0.647(5) 1 d D U P A 1
H48A_1 H -0.117569 0.492711 0.975510 0.104 Uiso 0.647(5) 1 calc R U P A 1
H48B_1 H -0.201776 0.496659 0.885935 0.104 Uiso 0.647(5) 1 calc R U P A 1
C49_1 C -0.2093(8) 0.5578(4) 0.9796(8) 0.099(2) Uani 0.647(5) 1 d D U P A 1
H49A_1 H -0.165247 0.581173 1.026825 0.118 Uiso 0.647(5) 1 calc R U P A 1
H49B_1 H -0.248971 0.586009 0.936675 0.118 Uiso 0.647(5) 1 calc R U P A 1
C50_1 C -0.2662(5) 0.5219(4) 1.0199(5) 0.122(2) Uani 0.647(5) 1 d D U P A 1
H50A_1 H -0.228340 0.491364 1.058031 0.183 Uiso 0.647(5) 1 calc R U P A 1
H50B_1 H -0.315442 0.503061 0.972684 0.183 Uiso 0.647(5) 1 calc R U P A 1
H50C_1 H -0.292320 0.547466 1.055497 0.183 Uiso 0.647(5) 1 calc R U P A 1
C27A_1 C 0.9008(9) 0.2790(7) 0.8707(11) 0.103(4) Uani 0.287(7) 1 d D U P B 2
C28A_1 C 0.9619(11) 0.2253(7) 0.9056(11) 0.127(6) Uani 0.287(7) 1 d D U P B 2
H28D_1 H 0.978979 0.207260 0.856876 0.191 Uiso 0.287(7) 1 calc R U P B 2
H28E_1 H 0.928905 0.196348 0.929861 0.191 Uiso 0.287(7) 1 calc R U P B 2
H28F_1 H 1.017118 0.237951 0.952502 0.191 Uiso 0.287(7) 1 calc R U P B 2
C29A_1 C 0.9429(14) 0.3268(9) 0.8307(11) 0.119(5) Uani 0.287(7) 1 d D U P B 2
H29D_1 H 0.972771 0.309052 0.790638 0.179 Uiso 0.287(7) 1 calc R U P B 2
H29E_1 H 0.988138 0.348395 0.878121 0.179 Uiso 0.287(7) 1 calc R U P B 2
H29F_1 H 0.895290 0.354197 0.797085 0.179 Uiso 0.287(7) 1 calc R U P B 2
C30A_1 C 0.8596(12) 0.3008(9) 0.9405(13) 0.122(5) Uani 0.287(7) 1 d D U P B 2
H30D_1 H 0.838790 0.341690 0.927218 0.182 Uiso 0.287(7) 1 calc R U P B 2
H30E_1 H 0.905747 0.299015 0.999370 0.182 Uiso 0.287(7) 1 calc R U P B 2
H30F_1 H 0.807705 0.275623 0.939869 0.182 Uiso 0.287(7) 1 calc R U P B 2
C41A_1 C 0.2983(6) 0.4364(4) 0.6949(6) 0.084(2) Uani 0.353(5) 1 d D U P A 2
H41C_1 H 0.259104 0.404303 0.660509 0.101 Uiso 0.353(5) 1 calc R U P A 2
H41D_1 H 0.348266 0.417230 0.742246 0.101 Uiso 0.353(5) 1 calc R U P A 2
C42A_1 C 0.2420(6) 0.4718(4) 0.7395(6) 0.087(2) Uani 0.353(5) 1 d D U P A 2
H42C_1 H 0.229034 0.446515 0.785089 0.105 Uiso 0.353(5) 1 calc R U P A 2
H42D_1 H 0.279151 0.505632 0.770707 0.105 Uiso 0.353(5) 1 calc R U P A 2
C43A_1 C 0.1545(7) 0.4949(5) 0.6798(7) 0.094(2) Uani 0.353(5) 1 d D U P A 2
H43C_1 H 0.116275 0.461167 0.649536 0.112 Uiso 0.353(5) 1 calc R U P A 2
H43D_1 H 0.166867 0.519792 0.633508 0.112 Uiso 0.353(5) 1 calc R U P A 2
C44A_1 C 0.1000(9) 0.5321(5) 0.7287(9) 0.092(3) Uani 0.353(5) 1 d D U P A 2
H44C_1 H 0.142971 0.559624 0.769785 0.111 Uiso 0.353(5) 1 calc R U P A 2
H44D_1 H 0.054858 0.556377 0.683849 0.111 Uiso 0.353(5) 1 calc R U P A 2
C45A_1 C 0.0499(10) 0.4982(6) 0.7813(9) 0.094(3) Uani 0.353(5) 1 d D U P A 2
H45C_1 H 0.095099 0.477137 0.830600 0.112 Uiso 0.353(5) 1 calc R U P A 2
H45D_1 H 0.010671 0.467985 0.742130 0.112 Uiso 0.353(5) 1 calc R U P A 2
C46A_1 C -0.0087(10) 0.5367(6) 0.8195(9) 0.089(3) Uani 0.353(5) 1 d D U P A 2
H46C_1 H -0.050187 0.560289 0.770672 0.107 Uiso 0.353(5) 1 calc R U P A 2
H46D_1 H 0.031412 0.564796 0.862223 0.107 Uiso 0.353(5) 1 calc R U P A 2
C47A_1 C -0.0658(11) 0.5035(6) 0.8665(11) 0.093(3) Uani 0.353(5) 1 d D U P A 2
H47C_1 H -0.105883 0.475429 0.823743 0.111 Uiso 0.353(5) 1 calc R U P A 2
H47D_1 H -0.024271 0.479861 0.915230 0.111 Uiso 0.353(5) 1 calc R U P A 2
C48A_1 C -0.1240(10) 0.5411(7) 0.9047(11) 0.091(3) Uani 0.353(5) 1 d D U P A 2
H48C_1 H -0.165877 0.564344 0.855736 0.109 Uiso 0.353(5) 1 calc R U P A 2
H48D_1 H -0.083832 0.569564 0.946668 0.109 Uiso 0.353(5) 1 calc R U P A 2
C49A_1 C -0.1811(12) 0.5086(7) 0.9535(12) 0.101(3) Uani 0.353(5) 1 d D U P A 2
H49C_1 H -0.224489 0.482069 0.910759 0.122 Uiso 0.353(5) 1 calc R U P A 2
H49D_1 H -0.140052 0.483515 1.000428 0.122 Uiso 0.353(5) 1 calc R U P A 2
C50A_1 C -0.2333(15) 0.5477(9) 0.9948(16) 0.114(4) Uani 0.353(5) 1 d D U P A 2
H50D_1 H -0.281893 0.567542 0.948103 0.171 Uiso 0.353(5) 1 calc R U P A 2
H50E_1 H -0.192280 0.577497 1.031576 0.171 Uiso 0.353(5) 1 calc R U P A 2
H50F_1 H -0.260203 0.524106 1.031968 0.171 Uiso 0.353(5) 1 calc R U P A 2
C1_2 C 0.7823(3) 0.6108(2) 0.5971(3) 0.1142(13) Uani 1 1 d . . . . .
H1_2 H 0.760601 0.649526 0.602415 0.137 Uiso 1 1 calc R U . . .
C2_2 C 0.8463(4) 0.6040(3) 0.5542(3) 0.1296(17) Uani 1 1 d . . . . .
H2_2 H 0.868564 0.637704 0.531854 0.156 Uiso 1 1 calc R U . . .
C3_2 C 0.8781(4) 0.5490(3) 0.5433(3) 0.1331(17) Uani 1 1 d . . . . .
H3_2 H 0.922099 0.544438 0.513238 0.160 Uiso 1 1 calc R U . . .
C4_2 C 0.8451(4) 0.4989(2) 0.5772(3) 0.1213(14) Uani 1 1 d . . . . .
C5_2 C 0.7800(3) 0.50547(19) 0.6219(3) 0.1015(11) Uani 1 1 d . . . . .
C6_2 C 0.8769(3) 0.4395(3) 0.5669(3) 0.1327(17) Uani 1 1 d . . . . .
H6_2 H 0.920706 0.433914 0.536968 0.159 Uiso 1 1 calc R U . . .
C7_2 C 0.8442(4) 0.3923(3) 0.5997(3) 0.1270(15) Uani 1 1 d . . . . .
H7_2 H 0.865751 0.353863 0.592472 0.152 Uiso 1 1 calc R U . . .
C8_2 C 0.7805(3) 0.3985(2) 0.6434(3) 0.1123(12) Uani 1 1 d . . . . .
H8_2 H 0.759095 0.364134 0.665143 0.135 Uiso 1 1 calc R U . . .
C9_2 C 0.7466(3) 0.45376(15) 0.6566(2) 0.0963(10) Uani 1 1 d . . . . .
C10_2 C 0.6823(3) 0.46074(15) 0.7039(2) 0.0941(10) Uani 1 1 d . . . . .
C11_2 C 0.6520(3) 0.51840(15) 0.7174(3) 0.0968(11) Uani 1 1 d . . . . .
C12_2 C 0.6473(3) 0.41376(17) 0.7411(3) 0.1035(12) Uani 1 1 d . . . . .
H12_2 H 0.665550 0.374548 0.733234 0.124 Uiso 1 1 calc R U . . .
C13_2 C 0.5872(3) 0.42245(19) 0.7888(3) 0.1074(12) Uani 1 1 d . . . . .
H13_2 H 0.565456 0.389318 0.813023 0.129 Uiso 1 1 calc R U . . .
C14_2 C 0.5590(3) 0.47715(19) 0.8013(3) 0.1112(12) Uani 1 1 d . . . . .
H14_2 H 0.517829 0.481898 0.834406 0.133 Uiso 1 1 calc R U . . .
C15_2 C 0.5890(3) 0.52712(18) 0.7665(3) 0.1007(11) Uani 1 1 d . . . . .
C16_2 C 0.5623(3) 0.5859(2) 0.7782(3) 0.1140(13) Uani 1 1 d . . . . .
H16_2 H 0.521145 0.591998 0.810992 0.137 Uiso 1 1 calc R U . . .
C17_2 C 0.5922(3) 0.63211(19) 0.7456(3) 0.1165(14) Uani 1 1 d . . . . .
H17_2 H 0.572477 0.670651 0.754992 0.140 Uiso 1 1 calc R U . . .
C18_2 C 0.6518(3) 0.62498(17) 0.6980(3) 0.1097(13) Uani 1 1 d . . . . .
H18_2 H 0.672144 0.659169 0.674946 0.132 Uiso 1 1 calc R U . . .
C19_2 C 0.6837(3) 0.56994(16) 0.6819(2) 0.0948(10) Uani 1 1 d . . . . .
C20_2 C 0.7475(3) 0.56326(17) 0.6335(2) 0.1019(12) Uani 1 1 d . . . . .


_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
O1_1 C13_1 1.218(3) . ?
O2_1 C14_1 1.207(3) . ?
N1_1 C13_1 1.388(4) . ?
N1_1 C14_1 1.396(4) . ?
N1_1 C15_1 1.447(3) . ?
C1_1 C2_1 1.370(4) . ?
C1_1 C11_1 1.424(4) 3_666 ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.417(4) . ?
C2_1 C13_1 1.478(4) . ?
C3_1 C4_1 1.407(4) . ?
C3_1 C5_1 1.415(4) . ?
C4_1 C12_1 1.418(4) 3_666 ?
C4_1 C8_1 1.421(4) . ?
C5_1 C6_1 1.367(4) . ?
C5_1 C14_1 1.489(4) . ?
C6_1 C7_1 1.418(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.409(4) . ?
C7_1 C9_1 1.423(4) . ?
C8_1 C12_1 1.428(4) . ?
C9_1 C10_1 1.370(4) . ?
C9_1 C41A_1 1.555(9) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.433(4) . ?
C10_1 C41_1 1.525(6) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.408(4) . ?
C15_1 C20_1 1.384(4) . ?
C15_1 C16_1 1.397(5) . ?
C16_1 C17_1 1.396(4) . ?
C16_1 C21_1 1.481(5) . ?
C17_1 C18_1 1.376(5) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.360(5) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.397(4) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C31_1 1.496(5) . ?
C21_1 C22_1 1.381(5) . ?
C21_1 C26_1 1.400(5) . ?
C22_1 C23_1 1.383(5) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.387(5) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.377(6) . ?
C24_1 C27A_1 1.505(15) . ?
C24_1 C27_1 1.557(7) . ?
C25_1 C26_1 1.400(6) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
C27_1 C29_1 1.526(8) . ?
C27_1 C30_1 1.533(8) . ?
C27_1 C28_1 1.540(9) . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 C36_1 1.367(5) . ?
C31_1 C32_1 1.375(5) . ?
C32_1 C33_1 1.385(6) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.389(5) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.380(5) . ?
C34_1 C37_1 1.522(6) . ?
C35_1 C36_1 1.385(5) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C37_1 C39_1 1.525(6) . ?
C37_1 C38_1 1.532(6) . ?
C37_1 C40_1 1.553(6) . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C39_1 H39A_1 0.9800 . ?
C39_1 H39B_1 0.9800 . ?
C39_1 H39C_1 0.9800 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 C42_1 1.524(7) . ?
C41_1 H41A_1 0.9900 . ?
C41_1 H41B_1 0.9900 . ?
C42_1 C43_1 1.516(7) . ?
C42_1 H42A_1 0.9900 . ?
C42_1 H42B_1 0.9900 . ?
C43_1 C44_1 1.566(8) . ?
C43_1 H43A_1 0.9900 . ?
C43_1 H43B_1 0.9900 . ?
C44_1 C45_1 1.525(8) . ?
C44_1 H44A_1 0.9900 . ?
C44_1 H44B_1 0.9900 . ?
C45_1 C46_1 1.524(8) . ?
C45_1 H45A_1 0.9900 . ?
C45_1 H45B_1 0.9900 . ?
C46_1 C47_1 1.524(9) . ?
C46_1 H46A_1 0.9900 . ?
C46_1 H46B_1 0.9900 . ?
C47_1 C48_1 1.488(8) . ?
C47_1 H47A_1 0.9900 . ?
C47_1 H47B_1 0.9900 . ?
C48_1 C49_1 1.518(9) . ?
C48_1 H48A_1 0.9900 . ?
C48_1 H48B_1 0.9900 . ?
C49_1 C50_1 1.481(9) . ?
C49_1 H49A_1 0.9900 . ?
C49_1 H49B_1 0.9900 . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
C27A_1 C29A_1 1.501(16) . ?
C27A_1 C30A_1 1.522(15) . ?
C27A_1 C28A_1 1.529(16) . ?
C28A_1 H28D_1 0.9800 . ?
C28A_1 H28E_1 0.9800 . ?
C28A_1 H28F_1 0.9800 . ?
C29A_1 H29D_1 0.9800 . ?
C29A_1 H29E_1 0.9800 . ?
C29A_1 H29F_1 0.9800 . ?
C30A_1 H30D_1 0.9800 . ?
C30A_1 H30E_1 0.9800 . ?
C30A_1 H30F_1 0.9800 . ?
C41A_1 C42A_1 1.512(9) . ?
C41A_1 H41C_1 0.9900 . ?
C41A_1 H41D_1 0.9900 . ?
C42A_1 C43A_1 1.480(10) . ?
C42A_1 H42C_1 0.9900 . ?
C42A_1 H42D_1 0.9900 . ?
C43A_1 C44A_1 1.558(11) . ?
C43A_1 H43C_1 0.9900 . ?
C43A_1 H43D_1 0.9900 . ?
C44A_1 C45A_1 1.512(11) . ?
C44A_1 H44C_1 0.9900 . ?
C44A_1 H44D_1 0.9900 . ?
C45A_1 C46A_1 1.515(12) . ?
C45A_1 H45C_1 0.9900 . ?
C45A_1 H45D_1 0.9900 . ?
C46A_1 C47A_1 1.520(11) . ?
C46A_1 H46C_1 0.9900 . ?
C46A_1 H46D_1 0.9900 . ?
C47A_1 C48A_1 1.497(12) . ?
C47A_1 H47C_1 0.9900 . ?
C47A_1 H47D_1 0.9900 . ?
C48A_1 C49A_1 1.532(11) . ?
C48A_1 H48C_1 0.9900 . ?
C48A_1 H48D_1 0.9900 . ?
C49A_1 C50A_1 1.481(13) . ?
C49A_1 H49C_1 0.9900 . ?
C49A_1 H49D_1 0.9900 . ?
C50A_1 H50D_1 0.9800 . ?
C50A_1 H50E_1 0.9800 . ?
C50A_1 H50F_1 0.9800 . ?
C1_2 C2_2 1.374(8) . ?
C1_2 C20_2 1.404(6) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.367(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.416(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.407(7) . ?
C4_2 C6_2 1.456(8) . ?
C5_2 C20_2 1.432(6) . ?
C5_2 C9_2 1.454(6) . ?
C6_2 C7_2 1.353(7) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.376(7) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.396(6) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.430(6) . ?
C10_2 C12_2 1.403(5) . ?
C10_2 C11_2 1.424(5) . ?
C11_2 C15_2 1.438(6) . ?
C11_2 C19_2 1.444(5) . ?
C12_2 C13_2 1.384(6) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.346(6) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.398(6) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.420(6) . ?
C16_2 C17_2 1.312(6) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.371(7) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.391(6) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.437(6) . ?

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
C13_1 N1_1 C14_1 126.6(2) . . ?
C13_1 N1_1 C15_1 115.5(2) . . ?
C14_1 N1_1 C15_1 117.9(2) . . ?
C2_1 C1_1 C11_1 121.0(3) . 3_666 ?
C2_1 C1_1 H1_1 119.5 . . ?
C11_1 C1_1 H1_1 119.5 3_666 . ?
C1_1 C2_1 C3_1 121.3(2) . . ?
C1_1 C2_1 C13_1 119.6(3) . . ?
C3_1 C2_1 C13_1 119.1(3) . . ?
C4_1 C3_1 C5_1 119.4(3) . . ?
C4_1 C3_1 C2_1 118.9(3) . . ?
C5_1 C3_1 C2_1 121.7(2) . . ?
C3_1 C4_1 C12_1 119.7(3) . 3_666 ?
C3_1 C4_1 C8_1 119.3(3) . . ?
C12_1 C4_1 C8_1 121.0(2) 3_666 . ?
C6_1 C5_1 C3_1 121.0(2) . . ?
C6_1 C5_1 C14_1 119.2(3) . . ?
C3_1 C5_1 C14_1 119.7(3) . . ?
C5_1 C6_1 C7_1 121.1(3) . . ?
C5_1 C6_1 H6_1 119.5 . . ?
C7_1 C6_1 H6_1 119.5 . . ?
C8_1 C7_1 C6_1 118.5(3) . . ?
C8_1 C7_1 C9_1 119.5(2) . . ?
C6_1 C7_1 C9_1 122.0(3) . . ?
C7_1 C8_1 C4_1 120.7(2) . . ?
C7_1 C8_1 C12_1 119.8(3) . . ?
C4_1 C8_1 C12_1 119.6(3) . . ?
C10_1 C9_1 C7_1 121.4(3) . . ?
C10_1 C9_1 C41A_1 117.9(4) . . ?
C7_1 C9_1 C41A_1 120.1(4) . . ?
C10_1 C9_1 H9_1 119.3 . . ?
C7_1 C9_1 H9_1 119.3 . . ?
C9_1 C10_1 C11_1 119.7(3) . . ?
C9_1 C10_1 C41_1 119.3(3) . . ?
C11_1 C10_1 C41_1 120.5(3) . . ?
C9_1 C10_1 H10_1 120.1 . . ?
C11_1 C10_1 H10_1 120.1 . . ?
C12_1 C11_1 C1_1 118.1(3) . 3_666 ?
C12_1 C11_1 C10_1 120.1(2) . . ?
C1_1 C11_1 C10_1 121.8(3) 3_666 . ?
C11_1 C12_1 C4_1 121.0(2) . 3_666 ?
C11_1 C12_1 C8_1 119.5(3) . . ?
C4_1 C12_1 C8_1 119.4(3) 3_666 . ?
O1_1 C13_1 N1_1 120.2(2) . . ?
O1_1 C13_1 C2_1 122.7(3) . . ?
N1_1 C13_1 C2_1 117.1(2) . . ?
O2_1 C14_1 N1_1 120.7(2) . . ?
O2_1 C14_1 C5_1 123.5(3) . . ?
N1_1 C14_1 C5_1 115.8(2) . . ?
C20_1 C15_1 C16_1 123.1(3) . . ?
C20_1 C15_1 N1_1 118.4(3) . . ?
C16_1 C15_1 N1_1 118.3(3) . . ?
C17_1 C16_1 C15_1 117.1(3) . . ?
C17_1 C16_1 C21_1 120.5(3) . . ?
C15_1 C16_1 C21_1 122.4(3) . . ?
C18_1 C17_1 C16_1 120.5(3) . . ?
C18_1 C17_1 H17_1 119.7 . . ?
C16_1 C17_1 H17_1 119.7 . . ?
C19_1 C18_1 C17_1 121.1(3) . . ?
C19_1 C18_1 H18_1 119.5 . . ?
C17_1 C18_1 H18_1 119.5 . . ?
C18_1 C19_1 C20_1 121.0(3) . . ?
C18_1 C19_1 H19_1 119.5 . . ?
C20_1 C19_1 H19_1 119.5 . . ?
C15_1 C20_1 C19_1 117.2(3) . . ?
C15_1 C20_1 C31_1 123.4(2) . . ?
C19_1 C20_1 C31_1 119.4(3) . . ?
C22_1 C21_1 C26_1 118.0(3) . . ?
C22_1 C21_1 C16_1 121.0(3) . . ?
C26_1 C21_1 C16_1 120.9(3) . . ?
C21_1 C22_1 C23_1 121.3(3) . . ?
C21_1 C22_1 H22_1 119.3 . . ?
C23_1 C22_1 H22_1 119.3 . . ?
C22_1 C23_1 C24_1 121.7(3) . . ?
C22_1 C23_1 H23_1 119.2 . . ?
C24_1 C23_1 H23_1 119.2 . . ?
C25_1 C24_1 C23_1 116.9(4) . . ?
C25_1 C24_1 C27A_1 106.3(7) . . ?
C23_1 C24_1 C27A_1 135.4(7) . . ?
C25_1 C24_1 C27_1 126.3(4) . . ?
C23_1 C24_1 C27_1 116.7(4) . . ?
C24_1 C25_1 C26_1 122.6(4) . . ?
C24_1 C25_1 H25_1 118.7 . . ?
C26_1 C25_1 H25_1 118.7 . . ?
C25_1 C26_1 C21_1 119.4(3) . . ?
C25_1 C26_1 H26_1 120.3 . . ?
C21_1 C26_1 H26_1 120.3 . . ?
C29_1 C27_1 C30_1 109.9(6) . . ?
C29_1 C27_1 C28_1 105.9(6) . . ?
C30_1 C27_1 C28_1 107.7(6) . . ?
C29_1 C27_1 C24_1 111.9(5) . . ?
C30_1 C27_1 C24_1 107.5(5) . . ?
C28_1 C27_1 C24_1 114.0(4) . . ?
C27_1 C28_1 H28A_1 109.5 . . ?
C27_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C27_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C27_1 C29_1 H29A_1 109.5 . . ?
C27_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C27_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C27_1 C30_1 H30A_1 109.5 . . ?
C27_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C27_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C36_1 C31_1 C32_1 118.5(3) . . ?
C36_1 C31_1 C20_1 120.1(3) . . ?
C32_1 C31_1 C20_1 121.3(3) . . ?
C31_1 C32_1 C33_1 120.5(3) . . ?
C31_1 C32_1 H32_1 119.8 . . ?
C33_1 C32_1 H32_1 119.8 . . ?
C32_1 C33_1 C34_1 121.8(4) . . ?
C32_1 C33_1 H33_1 119.1 . . ?
C34_1 C33_1 H33_1 119.1 . . ?
C35_1 C34_1 C33_1 116.5(4) . . ?
C35_1 C34_1 C37_1 122.5(3) . . ?
C33_1 C34_1 C37_1 120.9(3) . . ?
C34_1 C35_1 C36_1 121.8(3) . . ?
C34_1 C35_1 H35_1 119.1 . . ?
C36_1 C35_1 H35_1 119.1 . . ?
C31_1 C36_1 C35_1 120.9(3) . . ?
C31_1 C36_1 H36_1 119.6 . . ?
C35_1 C36_1 H36_1 119.6 . . ?
C34_1 C37_1 C39_1 110.1(3) . . ?
C34_1 C37_1 C38_1 111.7(3) . . ?
C39_1 C37_1 C38_1 108.3(4) . . ?
C34_1 C37_1 C40_1 108.2(3) . . ?
C39_1 C37_1 C40_1 109.3(3) . . ?
C38_1 C37_1 C40_1 109.2(4) . . ?
C37_1 C38_1 H38A_1 109.5 . . ?
C37_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C37_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C37_1 C39_1 H39A_1 109.5 . . ?
C37_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C37_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C37_1 C40_1 H40A_1 109.5 . . ?
C37_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C37_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C42_1 C41_1 C10_1 117.0(4) . . ?
C42_1 C41_1 H41A_1 108.1 . . ?
C10_1 C41_1 H41A_1 108.1 . . ?
C42_1 C41_1 H41B_1 108.1 . . ?
C10_1 C41_1 H41B_1 108.1 . . ?
H41A_1 C41_1 H41B_1 107.3 . . ?
C43_1 C42_1 C41_1 112.3(4) . . ?
C43_1 C42_1 H42A_1 109.2 . . ?
C41_1 C42_1 H42A_1 109.2 . . ?
C43_1 C42_1 H42B_1 109.2 . . ?
C41_1 C42_1 H42B_1 109.2 . . ?
H42A_1 C42_1 H42B_1 107.9 . . ?
C42_1 C43_1 C44_1 112.6(5) . . ?
C42_1 C43_1 H43A_1 109.1 . . ?
C44_1 C43_1 H43A_1 109.1 . . ?
C42_1 C43_1 H43B_1 109.1 . . ?
C44_1 C43_1 H43B_1 109.1 . . ?
H43A_1 C43_1 H43B_1 107.8 . . ?
C45_1 C44_1 C43_1 111.3(5) . . ?
C45_1 C44_1 H44A_1 109.4 . . ?
C43_1 C44_1 H44A_1 109.4 . . ?
C45_1 C44_1 H44B_1 109.4 . . ?
C43_1 C44_1 H44B_1 109.4 . . ?
H44A_1 C44_1 H44B_1 108.0 . . ?
C46_1 C45_1 C44_1 112.8(5) . . ?
C46_1 C45_1 H45A_1 109.0 . . ?
C44_1 C45_1 H45A_1 109.0 . . ?
C46_1 C45_1 H45B_1 109.0 . . ?
C44_1 C45_1 H45B_1 109.0 . . ?
H45A_1 C45_1 H45B_1 107.8 . . ?
C47_1 C46_1 C45_1 113.0(5) . . ?
C47_1 C46_1 H46A_1 109.0 . . ?
C45_1 C46_1 H46A_1 109.0 . . ?
C47_1 C46_1 H46B_1 109.0 . . ?
C45_1 C46_1 H46B_1 109.0 . . ?
H46A_1 C46_1 H46B_1 107.8 . . ?
C48_1 C47_1 C46_1 115.4(6) . . ?
C48_1 C47_1 H47A_1 108.4 . . ?
C46_1 C47_1 H47A_1 108.4 . . ?
C48_1 C47_1 H47B_1 108.4 . . ?
C46_1 C47_1 H47B_1 108.4 . . ?
H47A_1 C47_1 H47B_1 107.5 . . ?
C47_1 C48_1 C49_1 115.2(6) . . ?
C47_1 C48_1 H48A_1 108.5 . . ?
C49_1 C48_1 H48A_1 108.5 . . ?
C47_1 C48_1 H48B_1 108.5 . . ?
C49_1 C48_1 H48B_1 108.5 . . ?
H48A_1 C48_1 H48B_1 107.5 . . ?
C50_1 C49_1 C48_1 112.8(7) . . ?
C50_1 C49_1 H49A_1 109.0 . . ?
C48_1 C49_1 H49A_1 109.0 . . ?
C50_1 C49_1 H49B_1 109.0 . . ?
C48_1 C49_1 H49B_1 109.0 . . ?
H49A_1 C49_1 H49B_1 107.8 . . ?
C49_1 C50_1 H50A_1 109.5 . . ?
C49_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C49_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
C29A_1 C27A_1 C24_1 107.2(12) . . ?
C29A_1 C27A_1 C30A_1 114.2(15) . . ?
C24_1 C27A_1 C30A_1 96.7(11) . . ?
C29A_1 C27A_1 C28A_1 115.1(14) . . ?
C24_1 C27A_1 C28A_1 111.9(12) . . ?
C30A_1 C27A_1 C28A_1 110.2(14) . . ?
C27A_1 C28A_1 H28D_1 109.5 . . ?
C27A_1 C28A_1 H28E_1 109.5 . . ?
H28D_1 C28A_1 H28E_1 109.5 . . ?
C27A_1 C28A_1 H28F_1 109.5 . . ?
H28D_1 C28A_1 H28F_1 109.5 . . ?
H28E_1 C28A_1 H28F_1 109.5 . . ?
C27A_1 C29A_1 H29D_1 109.5 . . ?
C27A_1 C29A_1 H29E_1 109.5 . . ?
H29D_1 C29A_1 H29E_1 109.5 . . ?
C27A_1 C29A_1 H29F_1 109.5 . . ?
H29D_1 C29A_1 H29F_1 109.5 . . ?
H29E_1 C29A_1 H29F_1 109.5 . . ?
C27A_1 C30A_1 H30D_1 109.5 . . ?
C27A_1 C30A_1 H30E_1 109.5 . . ?
H30D_1 C30A_1 H30E_1 109.5 . . ?
C27A_1 C30A_1 H30F_1 109.5 . . ?
H30D_1 C30A_1 H30F_1 109.5 . . ?
H30E_1 C30A_1 H30F_1 109.5 . . ?
C42A_1 C41A_1 C9_1 119.0(7) . . ?
C42A_1 C41A_1 H41C_1 107.6 . . ?
C9_1 C41A_1 H41C_1 107.6 . . ?
C42A_1 C41A_1 H41D_1 107.6 . . ?
C9_1 C41A_1 H41D_1 107.6 . . ?
H41C_1 C41A_1 H41D_1 107.0 . . ?
C43A_1 C42A_1 C41A_1 115.6(8) . . ?
C43A_1 C42A_1 H42C_1 108.4 . . ?
C41A_1 C42A_1 H42C_1 108.4 . . ?
C43A_1 C42A_1 H42D_1 108.4 . . ?
C41A_1 C42A_1 H42D_1 108.4 . . ?
H42C_1 C42A_1 H42D_1 107.4 . . ?
C42A_1 C43A_1 C44A_1 113.6(8) . . ?
C42A_1 C43A_1 H43C_1 108.8 . . ?
C44A_1 C43A_1 H43C_1 108.8 . . ?
C42A_1 C43A_1 H43D_1 108.8 . . ?
C44A_1 C43A_1 H43D_1 108.8 . . ?
H43C_1 C43A_1 H43D_1 107.7 . . ?
C45A_1 C44A_1 C43A_1 116.8(10) . . ?
C45A_1 C44A_1 H44C_1 108.1 . . ?
C43A_1 C44A_1 H44C_1 108.1 . . ?
C45A_1 C44A_1 H44D_1 108.1 . . ?
C43A_1 C44A_1 H44D_1 108.1 . . ?
H44C_1 C44A_1 H44D_1 107.3 . . ?
C44A_1 C45A_1 C46A_1 113.8(10) . . ?
C44A_1 C45A_1 H45C_1 108.8 . . ?
C46A_1 C45A_1 H45C_1 108.8 . . ?
C44A_1 C45A_1 H45D_1 108.8 . . ?
C46A_1 C45A_1 H45D_1 108.8 . . ?
H45C_1 C45A_1 H45D_1 107.7 . . ?
C45A_1 C46A_1 C47A_1 115.1(10) . . ?
C45A_1 C46A_1 H46C_1 108.5 . . ?
C47A_1 C46A_1 H46C_1 108.5 . . ?
C45A_1 C46A_1 H46D_1 108.5 . . ?
C47A_1 C46A_1 H46D_1 108.5 . . ?
H46C_1 C46A_1 H46D_1 107.5 . . ?
C48A_1 C47A_1 C46A_1 115.6(11) . . ?
C48A_1 C47A_1 H47C_1 108.4 . . ?
C46A_1 C47A_1 H47C_1 108.4 . . ?
C48A_1 C47A_1 H47D_1 108.4 . . ?
C46A_1 C47A_1 H47D_1 108.4 . . ?
H47C_1 C47A_1 H47D_1 107.4 . . ?
C47A_1 C48A_1 C49A_1 116.5(12) . . ?
C47A_1 C48A_1 H48C_1 108.2 . . ?
C49A_1 C48A_1 H48C_1 108.2 . . ?
C47A_1 C48A_1 H48D_1 108.2 . . ?
C49A_1 C48A_1 H48D_1 108.2 . . ?
H48C_1 C48A_1 H48D_1 107.3 . . ?
C50A_1 C49A_1 C48A_1 114.6(12) . . ?
C50A_1 C49A_1 H49C_1 108.6 . . ?
C48A_1 C49A_1 H49C_1 108.6 . . ?
C50A_1 C49A_1 H49D_1 108.6 . . ?
C48A_1 C49A_1 H49D_1 108.6 . . ?
H49C_1 C49A_1 H49D_1 107.6 . . ?
C49A_1 C50A_1 H50D_1 109.5 . . ?
C49A_1 C50A_1 H50E_1 109.5 . . ?
H50D_1 C50A_1 H50E_1 109.5 . . ?
C49A_1 C50A_1 H50F_1 109.5 . . ?
H50D_1 C50A_1 H50F_1 109.5 . . ?
H50E_1 C50A_1 H50F_1 109.5 . . ?
C2_2 C1_2 C20_2 123.0(5) . . ?
C2_2 C1_2 H1_2 118.5 . . ?
C20_2 C1_2 H1_2 118.5 . . ?
C3_2 C2_2 C1_2 120.6(5) . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C1_2 C2_2 H2_2 119.7 . . ?
C2_2 C3_2 C4_2 119.4(5) . . ?
C2_2 C3_2 H3_2 120.3 . . ?
C4_2 C3_2 H3_2 120.3 . . ?
C5_2 C4_2 C3_2 120.4(5) . . ?
C5_2 C4_2 C6_2 118.3(5) . . ?
C3_2 C4_2 C6_2 121.3(6) . . ?
C4_2 C5_2 C20_2 119.7(4) . . ?
C4_2 C5_2 C9_2 120.0(4) . . ?
C20_2 C5_2 C9_2 120.2(4) . . ?
C7_2 C6_2 C4_2 120.3(5) . . ?
C7_2 C6_2 H6_2 119.9 . . ?
C4_2 C6_2 H6_2 119.9 . . ?
C6_2 C7_2 C8_2 121.7(5) . . ?
C6_2 C7_2 H7_2 119.1 . . ?
C8_2 C7_2 H7_2 119.1 . . ?
C7_2 C8_2 C9_2 121.8(5) . . ?
C7_2 C8_2 H8_2 119.1 . . ?
C9_2 C8_2 H8_2 119.1 . . ?
C8_2 C9_2 C10_2 122.2(4) . . ?
C8_2 C9_2 C5_2 117.9(4) . . ?
C10_2 C9_2 C5_2 119.9(3) . . ?
C12_2 C10_2 C11_2 116.2(4) . . ?
C12_2 C10_2 C9_2 124.1(4) . . ?
C11_2 C10_2 C9_2 119.7(3) . . ?
C10_2 C11_2 C15_2 121.2(4) . . ?
C10_2 C11_2 C19_2 120.8(4) . . ?
C15_2 C11_2 C19_2 118.1(4) . . ?
C13_2 C12_2 C10_2 122.4(4) . . ?
C13_2 C12_2 H12_2 118.8 . . ?
C10_2 C12_2 H12_2 118.8 . . ?
C14_2 C13_2 C12_2 121.0(4) . . ?
C14_2 C13_2 H13_2 119.5 . . ?
C12_2 C13_2 H13_2 119.5 . . ?
C13_2 C14_2 C15_2 121.4(5) . . ?
C13_2 C14_2 H14_2 119.3 . . ?
C15_2 C14_2 H14_2 119.3 . . ?
C14_2 C15_2 C16_2 124.0(5) . . ?
C14_2 C15_2 C11_2 117.8(4) . . ?
C16_2 C15_2 C11_2 118.2(4) . . ?
C17_2 C16_2 C15_2 122.8(5) . . ?
C17_2 C16_2 H16_2 118.6 . . ?
C15_2 C16_2 H16_2 118.6 . . ?
C16_2 C17_2 C18_2 120.2(4) . . ?
C16_2 C17_2 H17_2 119.9 . . ?
C18_2 C17_2 H17_2 119.9 . . ?
C17_2 C18_2 C19_2 123.0(4) . . ?
C17_2 C18_2 H18_2 118.5 . . ?
C19_2 C18_2 H18_2 118.5 . . ?
C18_2 C19_2 C20_2 122.3(4) . . ?
C18_2 C19_2 C11_2 117.8(4) . . ?
C20_2 C19_2 C11_2 119.8(4) . . ?
C1_2 C20_2 C5_2 116.8(5) . . ?
C1_2 C20_2 C19_2 123.7(4) . . ?
C5_2 C20_2 C19_2 119.5(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
C11_1 C1_1 C2_1 C3_1 0.2(5) 3_666 . . . ?
C11_1 C1_1 C2_1 C13_1 179.3(3) 3_666 . . . ?
C1_1 C2_1 C3_1 C4_1 -0.3(4) . . . . ?
C13_1 C2_1 C3_1 C4_1 -179.4(3) . . . . ?
C1_1 C2_1 C3_1 C5_1 179.4(3) . . . . ?
C13_1 C2_1 C3_1 C5_1 0.3(4) . . . . ?
C5_1 C3_1 C4_1 C12_1 -179.7(2) . . . 3_666 ?
C2_1 C3_1 C4_1 C12_1 0.0(4) . . . 3_666 ?
C5_1 C3_1 C4_1 C8_1 0.8(4) . . . . ?
C2_1 C3_1 C4_1 C8_1 -179.4(2) . . . . ?
C4_1 C3_1 C5_1 C6_1 -0.7(4) . . . . ?
C2_1 C3_1 C5_1 C6_1 179.6(3) . . . . ?
C4_1 C3_1 C5_1 C14_1 -180.0(3) . . . . ?
C2_1 C3_1 C5_1 C14_1 0.3(4) . . . . ?
C3_1 C5_1 C6_1 C7_1 0.6(4) . . . . ?
C14_1 C5_1 C6_1 C7_1 179.8(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 -0.5(4) . . . . ?
C5_1 C6_1 C7_1 C9_1 -179.9(3) . . . . ?
C6_1 C7_1 C8_1 C4_1 0.6(4) . . . . ?
C9_1 C7_1 C8_1 C4_1 -180.0(3) . . . . ?
C6_1 C7_1 C8_1 C12_1 179.4(3) . . . . ?
C9_1 C7_1 C8_1 C12_1 -1.2(4) . . . . ?
C3_1 C4_1 C8_1 C7_1 -0.8(4) . . . . ?
C12_1 C4_1 C8_1 C7_1 179.7(2) 3_666 . . . ?
C3_1 C4_1 C8_1 C12_1 -179.6(3) . . . . ?
C12_1 C4_1 C8_1 C12_1 0.9(5) 3_666 . . . ?
C8_1 C7_1 C9_1 C10_1 1.0(5) . . . . ?
C6_1 C7_1 C9_1 C10_1 -179.7(3) . . . . ?
C8_1 C7_1 C9_1 C41A_1 -169.9(5) . . . . ?
C6_1 C7_1 C9_1 C41A_1 9.4(6) . . . . ?
C7_1 C9_1 C10_1 C11_1 -0.6(5) . . . . ?
C41A_1 C9_1 C10_1 C11_1 170.4(5) . . . . ?
C7_1 C9_1 C10_1 C41_1 172.0(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.5(5) . . . . ?
C41_1 C10_1 C11_1 C12_1 -172.0(3) . . . . ?
C9_1 C10_1 C11_1 C1_1 -180.0(3) . . . 3_666 ?
C41_1 C10_1 C11_1 C1_1 7.5(5) . . . 3_666 ?
C1_1 C11_1 C12_1 C4_1 0.6(4) 3_666 . . 3_666 ?
C10_1 C11_1 C12_1 C4_1 -179.9(3) . . . 3_666 ?
C1_1 C11_1 C12_1 C8_1 179.7(3) 3_666 . . . ?
C10_1 C11_1 C12_1 C8_1 -0.8(4) . . . . ?
C7_1 C8_1 C12_1 C11_1 1.1(4) . . . . ?
C4_1 C8_1 C12_1 C11_1 179.9(2) . . . . ?
C7_1 C8_1 C12_1 C4_1 -179.7(2) . . . 3_666 ?
C4_1 C8_1 C12_1 C4_1 -0.9(5) . . . 3_666 ?
C14_1 N1_1 C13_1 O1_1 -179.7(3) . . . . ?
C15_1 N1_1 C13_1 O1_1 -1.2(4) . . . . ?
C14_1 N1_1 C13_1 C2_1 0.6(4) . . . . ?
C15_1 N1_1 C13_1 C2_1 179.1(3) . . . . ?
C1_1 C2_1 C13_1 O1_1 0.5(5) . . . . ?
C3_1 C2_1 C13_1 O1_1 179.5(3) . . . . ?
C1_1 C2_1 C13_1 N1_1 -179.8(3) . . . . ?
C3_1 C2_1 C13_1 N1_1 -0.8(4) . . . . ?
C13_1 N1_1 C14_1 O2_1 -179.4(3) . . . . ?
C15_1 N1_1 C14_1 O2_1 2.2(4) . . . . ?
C13_1 N1_1 C14_1 C5_1 0.0(4) . . . . ?
C15_1 N1_1 C14_1 C5_1 -178.5(3) . . . . ?
C6_1 C5_1 C14_1 O2_1 -0.4(4) . . . . ?
C3_1 C5_1 C14_1 O2_1 178.9(3) . . . . ?
C6_1 C5_1 C14_1 N1_1 -179.7(3) . . . . ?
C3_1 C5_1 C14_1 N1_1 -0.5(4) . . . . ?
C13_1 N1_1 C15_1 C20_1 -96.1(3) . . . . ?
C14_1 N1_1 C15_1 C20_1 82.6(4) . . . . ?
C13_1 N1_1 C15_1 C16_1 79.3(4) . . . . ?
C14_1 N1_1 C15_1 C16_1 -102.1(3) . . . . ?
C20_1 C15_1 C16_1 C17_1 1.6(5) . . . . ?
N1_1 C15_1 C16_1 C17_1 -173.5(3) . . . . ?
C20_1 C15_1 C16_1 C21_1 -176.8(3) . . . . ?
N1_1 C15_1 C16_1 C21_1 8.1(5) . . . . ?
C15_1 C16_1 C17_1 C18_1 -1.7(5) . . . . ?
C21_1 C16_1 C17_1 C18_1 176.7(3) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.3(6) . . . . ?
C17_1 C18_1 C19_1 C20_1 1.2(6) . . . . ?
C16_1 C15_1 C20_1 C19_1 -0.2(5) . . . . ?
N1_1 C15_1 C20_1 C19_1 175.0(3) . . . . ?
C16_1 C15_1 C20_1 C31_1 -177.0(3) . . . . ?
N1_1 C15_1 C20_1 C31_1 -1.9(5) . . . . ?
C18_1 C19_1 C20_1 C15_1 -1.3(5) . . . . ?
C18_1 C19_1 C20_1 C31_1 175.6(4) . . . . ?
C17_1 C16_1 C21_1 C22_1 -110.9(4) . . . . ?
C15_1 C16_1 C21_1 C22_1 67.5(4) . . . . ?
C17_1 C16_1 C21_1 C26_1 66.7(4) . . . . ?
C15_1 C16_1 C21_1 C26_1 -114.9(4) . . . . ?
C26_1 C21_1 C22_1 C23_1 -2.9(5) . . . . ?
C16_1 C21_1 C22_1 C23_1 174.8(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 1.8(5) . . . . ?
C22_1 C23_1 C24_1 C25_1 -0.2(5) . . . . ?
C22_1 C23_1 C24_1 C27A_1 -165.0(9) . . . . ?
C22_1 C23_1 C24_1 C27_1 -177.8(4) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.3(5) . . . . ?
C27A_1 C24_1 C25_1 C26_1 168.7(7) . . . . ?
C27_1 C24_1 C25_1 C26_1 177.1(4) . . . . ?
C24_1 C25_1 C26_1 C21_1 -0.8(5) . . . . ?
C22_1 C21_1 C26_1 C25_1 2.4(5) . . . . ?
C16_1 C21_1 C26_1 C25_1 -175.3(3) . . . . ?
C25_1 C24_1 C27_1 C29_1 11.3(8) . . . . ?
C23_1 C24_1 C27_1 C29_1 -171.3(5) . . . . ?
C25_1 C24_1 C27_1 C30_1 -109.4(6) . . . . ?
C23_1 C24_1 C27_1 C30_1 68.0(6) . . . . ?
C25_1 C24_1 C27_1 C28_1 131.4(6) . . . . ?
C23_1 C24_1 C27_1 C28_1 -51.2(7) . . . . ?
C15_1 C20_1 C31_1 C36_1 83.5(4) . . . . ?
C19_1 C20_1 C31_1 C36_1 -93.3(4) . . . . ?
C15_1 C20_1 C31_1 C32_1 -100.1(4) . . . . ?
C19_1 C20_1 C31_1 C32_1 83.1(4) . . . . ?
C36_1 C31_1 C32_1 C33_1 3.6(5) . . . . ?
C20_1 C31_1 C32_1 C33_1 -172.9(3) . . . . ?
C31_1 C32_1 C33_1 C34_1 -1.7(6) . . . . ?
C32_1 C33_1 C34_1 C35_1 -0.8(6) . . . . ?
C32_1 C33_1 C34_1 C37_1 176.5(4) . . . . ?
C33_1 C34_1 C35_1 C36_1 1.2(5) . . . . ?
C37_1 C34_1 C35_1 C36_1 -176.0(3) . . . . ?
C32_1 C31_1 C36_1 C35_1 -3.1(5) . . . . ?
C20_1 C31_1 C36_1 C35_1 173.4(3) . . . . ?
C34_1 C35_1 C36_1 C31_1 0.7(5) . . . . ?
C35_1 C34_1 C37_1 C39_1 -126.3(4) . . . . ?
C33_1 C34_1 C37_1 C39_1 56.5(5) . . . . ?
C35_1 C34_1 C37_1 C38_1 -6.0(5) . . . . ?
C33_1 C34_1 C37_1 C38_1 176.9(4) . . . . ?
C35_1 C34_1 C37_1 C40_1 114.2(4) . . . . ?
C33_1 C34_1 C37_1 C40_1 -62.9(5) . . . . ?
C9_1 C10_1 C41_1 C42_1 0.5(6) . . . . ?
C11_1 C10_1 C41_1 C42_1 173.0(4) . . . . ?
C10_1 C41_1 C42_1 C43_1 -179.0(4) . . . . ?
C41_1 C42_1 C43_1 C44_1 -179.9(5) . . . . ?
C42_1 C43_1 C44_1 C45_1 172.9(6) . . . . ?
C43_1 C44_1 C45_1 C46_1 -177.7(6) . . . . ?
C44_1 C45_1 C46_1 C47_1 175.7(7) . . . . ?
C45_1 C46_1 C47_1 C48_1 179.7(7) . . . . ?
C46_1 C47_1 C48_1 C49_1 177.3(9) . . . . ?
C47_1 C48_1 C49_1 C50_1 179.1(9) . . . . ?
C25_1 C24_1 C27A_1 C29A_1 66.0(13) . . . . ?
C23_1 C24_1 C27A_1 C29A_1 -128.1(12) . . . . ?
C25_1 C24_1 C27A_1 C30A_1 -176.1(9) . . . . ?
C23_1 C24_1 C27A_1 C30A_1 -10.1(15) . . . . ?
C25_1 C24_1 C27A_1 C28A_1 -61.1(13) . . . . ?
C23_1 C24_1 C27A_1 C28A_1 104.8(13) . . . . ?
C10_1 C9_1 C41A_1 C42A_1 5.3(10) . . . . ?
C7_1 C9_1 C41A_1 C42A_1 176.5(6) . . . . ?
C9_1 C41A_1 C42A_1 C43A_1 68.2(11) . . . . ?
C41A_1 C42A_1 C43A_1 C44A_1 -178.9(9) . . . . ?
C42A_1 C43A_1 C44A_1 C45A_1 -76.7(15) . . . . ?
C43A_1 C44A_1 C45A_1 C46A_1 -174.4(10) . . . . ?
C44A_1 C45A_1 C46A_1 C47A_1 175.4(13) . . . . ?
C45A_1 C46A_1 C47A_1 C48A_1 179.9(13) . . . . ?
C46A_1 C47A_1 C48A_1 C49A_1 -179.2(14) . . . . ?
C47A_1 C48A_1 C49A_1 C50A_1 176.5(17) . . . . ?
C20_2 C1_2 C2_2 C3_2 1.4(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.4(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.1(6) . . . . ?
C2_2 C3_2 C4_2 C6_2 179.8(4) . . . . ?
C3_2 C4_2 C5_2 C20_2 -0.4(6) . . . . ?
C6_2 C4_2 C5_2 C20_2 179.8(3) . . . . ?
C3_2 C4_2 C5_2 C9_2 -179.9(3) . . . . ?
C6_2 C4_2 C5_2 C9_2 0.3(6) . . . . ?
C5_2 C4_2 C6_2 C7_2 -0.1(6) . . . . ?
C3_2 C4_2 C6_2 C7_2 -179.9(4) . . . . ?
C4_2 C6_2 C7_2 C8_2 0.1(7) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.4(7) . . . . ?
C7_2 C8_2 C9_2 C10_2 -178.3(4) . . . . ?
C7_2 C8_2 C9_2 C5_2 0.5(6) . . . . ?
C4_2 C5_2 C9_2 C8_2 -0.5(5) . . . . ?
C20_2 C5_2 C9_2 C8_2 180.0(3) . . . . ?
C4_2 C5_2 C9_2 C10_2 178.4(3) . . . . ?
C20_2 C5_2 C9_2 C10_2 -1.1(5) . . . . ?
C8_2 C9_2 C10_2 C12_2 -0.1(5) . . . . ?
C5_2 C9_2 C10_2 C12_2 -178.9(3) . . . . ?
C8_2 C9_2 C10_2 C11_2 178.3(3) . . . . ?
C5_2 C9_2 C10_2 C11_2 -0.6(5) . . . . ?
C12_2 C10_2 C11_2 C15_2 -0.1(5) . . . . ?
C9_2 C10_2 C11_2 C15_2 -178.5(3) . . . . ?
C12_2 C10_2 C11_2 C19_2 -179.9(3) . . . . ?
C9_2 C10_2 C11_2 C19_2 1.6(5) . . . . ?
C11_2 C10_2 C12_2 C13_2 -0.4(5) . . . . ?
C9_2 C10_2 C12_2 C13_2 178.0(3) . . . . ?
C10_2 C12_2 C13_2 C14_2 0.3(6) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.2(6) . . . . ?
C13_2 C14_2 C15_2 C16_2 -179.4(4) . . . . ?
C13_2 C14_2 C15_2 C11_2 -0.6(6) . . . . ?
C10_2 C11_2 C15_2 C14_2 0.6(5) . . . . ?
C19_2 C11_2 C15_2 C14_2 -179.6(3) . . . . ?
C10_2 C11_2 C15_2 C16_2 179.4(3) . . . . ?
C19_2 C11_2 C15_2 C16_2 -0.7(5) . . . . ?
C14_2 C15_2 C16_2 C17_2 179.3(4) . . . . ?
C11_2 C15_2 C16_2 C17_2 0.6(6) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.1(6) . . . . ?
C16_2 C17_2 C18_2 C19_2 -0.2(6) . . . . ?
C17_2 C18_2 C19_2 C20_2 -178.7(3) . . . . ?
C17_2 C18_2 C19_2 C11_2 0.0(5) . . . . ?
C10_2 C11_2 C19_2 C18_2 -179.7(3) . . . . ?
C15_2 C11_2 C19_2 C18_2 0.5(5) . . . . ?
C10_2 C11_2 C19_2 C20_2 -0.9(5) . . . . ?
C15_2 C11_2 C19_2 C20_2 179.2(3) . . . . ?
C2_2 C1_2 C20_2 C5_2 -1.7(5) . . . . ?
C2_2 C1_2 C20_2 C19_2 177.2(3) . . . . ?
C4_2 C5_2 C20_2 C1_2 1.2(5) . . . . ?
C9_2 C5_2 C20_2 C1_2 -179.3(3) . . . . ?
C4_2 C5_2 C20_2 C19_2 -177.7(3) . . . . ?
C9_2 C5_2 C20_2 C19_2 1.8(5) . . . . ?
C18_2 C19_2 C20_2 C1_2 -1.0(5) . . . . ?
C11_2 C19_2 C20_2 C1_2 -179.7(3) . . . . ?
C18_2 C19_2 C20_2 C5_2 177.9(3) . . . . ?
C11_2 C19_2 C20_2 C5_2 -0.8(5) . . . . ?

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_SiSo-CDI-PhIm_a
_database_code_depnum_ccdc_archive 'CCDC 2540045'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT026_SiSo-CDI-PhIm_a     
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        24% Check 
RESPONSE: The low ratio of observed to unique reflections is a consequence of
the very large molecular structure and resulting large unit cell, combined with
the low crystallinity. The crystal diffracted only weakly, especially at higher
angles. 
;
_vrf_PLAT084_SiSo-CDI-PhIm_a     
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: The high wR2 value is caused by heavy disorder in the solvent
accessible voids and flexible side chains, combined with weak diffraction
originating from the large unit cell and low crystallinity. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H106 N2 O4, 3.191(C O)'
_chemical_formula_sum            'C103.19 H106 N2 O7.19'
_chemical_formula_weight         1489.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.824(4)
_cell_length_b                   17.592(6)
_cell_length_c                   35.792(3)
_cell_angle_alpha                78.600(12)
_cell_angle_beta                 89.465(19)
_cell_angle_gamma                88.533(18)
_cell_volume                     4211(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3783
_cell_measurement_theta_min      0.506
_cell_measurement_theta_max      8.313

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1593.3
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.055
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61991
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23001
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_av_R_equivalents  0.2002
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.506
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.727
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.727
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.727
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             23001
_reflns_number_gt                5450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23001
_refine_ls_number_parameters     1238
_refine_ls_number_restraints     2093
_refine_ls_R_factor_all          0.3342
_refine_ls_R_factor_gt           0.1454
_refine_ls_wR_factor_ref         0.4914
_refine_ls_wR_factor_gt          0.3820
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1_1 O 0.2759(5) 0.8594(3) 0.16053(10) 0.1114(14) Uani 1 1 d . U . . .
O2_1 O -0.2977(6) 0.7599(3) 0.13252(10) 0.1103(14) Uani 1 1 d . U . . .
N1_1 N -0.0117(6) 0.8093(3) 0.14617(11) 0.0965(14) Uani 1 1 d . U . . .
C1_1 C 0.1497(7) 0.9084(4) 0.09894(14) 0.0880(16) Uani 1 1 d . U . . .
C2_1 C 0.2984(8) 0.9596(4) 0.08851(15) 0.0944(17) Uani 1 1 d . U . . .
H2_1 H 0.399673 0.961987 0.106247 0.113 Uiso 1 1 calc R U . . .
C3_1 C 0.3052(8) 1.0081(4) 0.05281(14) 0.0962(18) Uani 1 1 d . U . . .
C4_1 C 0.4615(8) 1.0616(4) 0.04121(14) 0.0929(17) Uani 1 1 d . U . . .
C5_1 C 0.4600(8) 1.1066(4) 0.00545(14) 0.1016(19) Uani 1 1 d . U . . .
H5_1 H 0.561628 1.142637 -0.001710 0.122 Uiso 1 1 calc R U . . .
C6_1 C 0.1523(8) 1.0037(4) 0.02595(14) 0.0934(17) Uani 1 1 d . U . . .
C7_1 C -0.0021(8) 0.9523(4) 0.03658(14) 0.0922(17) Uani 1 1 d . U . . .
C8_1 C -0.1541(8) 0.9486(4) 0.01041(14) 0.0911(17) Uani 1 1 d . U . . .
C9_1 C -0.3089(8) 0.8987(4) 0.02179(15) 0.0961(18) Uani 1 1 d . U . . .
C10_1 C -0.3084(8) 0.8511(4) 0.05876(15) 0.0985(18) Uani 1 1 d . U . . .
H10_1 H -0.412222 0.816234 0.066094 0.118 Uiso 1 1 calc R U . . .
C11_1 C -0.1639(8) 0.8544(4) 0.08358(15) 0.0984(18) Uani 1 1 d . U . . .
C12_1 C -0.0027(7) 0.9039(4) 0.07314(14) 0.0885(16) Uani 1 1 d . U . . .
C13_1 C 0.1508(8) 0.8589(4) 0.13740(15) 0.0959(17) Uani 1 1 d . U . . .
C14_1 C -0.1654(8) 0.8051(4) 0.12218(15) 0.0977(18) Uani 1 1 d . U . . .
C15_1 C 0.6178(8) 1.0671(4) 0.06911(16) 0.1059(19) Uani 1 1 d . U . . .
H15A_1 H 0.685298 1.015822 0.076115 0.127 Uiso 1 1 calc R U . . .
H15B_1 H 0.555172 1.078602 0.092498 0.127 Uiso 1 1 calc R U . . .
C16_1 C 0.7709(10) 1.1278(5) 0.05559(18) 0.124(2) Uani 1 1 d . U . . .
H16A_1 H 0.704350 1.179146 0.048220 0.149 Uiso 1 1 calc R U . . .
H16B_1 H 0.836819 1.115803 0.032600 0.149 Uiso 1 1 calc R U . . .
C17_1 C 0.9263(10) 1.1322(5) 0.08565(18) 0.125(2) Uani 1 1 d D U . . .
H17A_1 H 0.861714 1.142574 0.109069 0.150 Uiso 1 1 calc R U . . .
H17B_1 H 0.998684 1.081867 0.092239 0.150 Uiso 1 1 calc R U . . .
C18_1 C 1.0695(10) 1.1964(5) 0.0706(2) 0.137(3) Uani 1 1 d D U . . .
H18A_1 H 1.132438 1.185669 0.047105 0.165 Uiso 0.586(12) 1 calc R U P A 1
H18B_1 H 0.995464 1.246285 0.063778 0.165 Uiso 0.586(12) 1 calc R U P A 1
H18C_1 H 1.136298 1.183346 0.047949 0.165 Uiso 0.414(12) 1 calc R U P A 2
H18D_1 H 0.992232 1.244954 0.061867 0.165 Uiso 0.414(12) 1 calc R U P A 2
C19_1 C 1.227(2) 1.2044(9) 0.0988(4) 0.122(5) Uani 0.586(12) 1 d D U P A 1
H19A_1 H 1.304452 1.155222 0.105151 0.146 Uiso 0.586(12) 1 calc R U P A 1
H19B_1 H 1.165047 1.214213 0.122585 0.146 Uiso 0.586(12) 1 calc R U P A 1
C20_1 C 1.3620(16) 1.2700(9) 0.0829(4) 0.141(5) Uani 0.586(12) 1 d D U P A 1
H20A_1 H 1.425138 1.259013 0.059497 0.169 Uiso 0.586(12) 1 calc R U P A 1
H20B_1 H 1.282182 1.318403 0.075630 0.169 Uiso 0.586(12) 1 calc R U P A 1
C21_1 C 1.520(2) 1.2833(12) 0.1101(5) 0.210(9) Uani 0.586(12) 1 d D U P A 1
H21A_1 H 1.454110 1.299191 0.132164 0.252 Uiso 0.586(12) 1 calc R U P A 1
H21B_1 H 1.586570 1.232656 0.119713 0.252 Uiso 0.586(12) 1 calc R U P A 1
C22_1 C 1.677(3) 1.3410(14) 0.0966(5) 0.211(10) Uani 0.586(12) 1 d D U P A 1
H22A_1 H 1.616141 1.392470 0.086313 0.253 Uiso 0.586(12) 1 calc R U P A 1
H22B_1 H 1.754891 1.324394 0.076038 0.253 Uiso 0.586(12) 1 calc R U P A 1
C23_1 C 1.809(5) 1.346(2) 0.1300(10) 0.38(2) Uani 0.586(12) 1 d D U P A 1
H23A_1 H 1.933115 1.370809 0.120288 0.455 Uiso 0.586(12) 1 calc R U P A 1
H23B_1 H 1.841079 1.293214 0.144365 0.455 Uiso 0.586(12) 1 calc R U P A 1
C24_1 C 1.708(9) 1.394(3) 0.1565(11) 0.55(5) Uani 0.586(12) 1 d D U P A 1
H24A_1 H 1.794476 1.396272 0.177843 0.827 Uiso 0.586(12) 1 calc R U P A 1
H24B_1 H 1.677547 1.446066 0.142350 0.827 Uiso 0.586(12) 1 calc R U P A 1
H24C_1 H 1.585657 1.368594 0.166389 0.827 Uiso 0.586(12) 1 calc R U P A 1
C25_1 C -0.0034(9) 0.7573(5) 0.18347(17) 0.1072(19) Uani 1 1 d . U . . .
C26_1 C 0.0530(8) 0.6805(5) 0.18266(18) 0.1098(19) Uani 1 1 d D U . . .
C27_1 C 0.0616(8) 0.6293(5) 0.21853(19) 0.122(2) Uani 1 1 d . U . . .
H27_1 H 0.096206 0.576231 0.219768 0.147 Uiso 1 1 calc R U . . .
C28_1 C 0.0211(10) 0.6550(6) 0.2512(2) 0.131(3) Uani 1 1 d . U . . .
H28_1 H 0.034910 0.619981 0.274956 0.157 Uiso 1 1 calc R U . . .
C29_1 C -0.0396(9) 0.7308(6) 0.25091(17) 0.124(2) Uani 1 1 d . U . . .
H29_1 H -0.072005 0.747165 0.273997 0.149 Uiso 1 1 calc R U . . .
C30_1 C -0.0526(8) 0.7832(5) 0.21558(17) 0.1079(19) Uani 1 1 d . U . . .
C31_1 C 0.110(2) 0.6564(8) 0.1459(3) 0.121(3) Uani 0.674(19) 1 d DG U P B 1
C32_1 C 0.2897(19) 0.6756(8) 0.1283(3) 0.137(6) Uani 0.674(19) 1 d DG U P B 1
H32_1 H 0.382489 0.702595 0.140075 0.164 Uiso 0.674(19) 1 calc R U P B 1
C33_1 C 0.3334(17) 0.6552(8) 0.0935(3) 0.131(6) Uani 0.674(19) 1 d DG U P B 1
H33_1 H 0.455974 0.668327 0.081495 0.157 Uiso 0.674(19) 1 calc R U P B 1
C34_1 C 0.198(2) 0.6157(9) 0.0763(3) 0.139(4) Uani 0.674(19) 1 d DG U P B 1
C35_1 C 0.0182(19) 0.5966(10) 0.0940(4) 0.156(6) Uani 0.674(19) 1 d DG U P B 1
H35_1 H -0.074530 0.569581 0.082204 0.188 Uiso 0.674(19) 1 calc R U P B 1
C36_1 C -0.0254(17) 0.6169(10) 0.1287(4) 0.148(6) Uani 0.674(19) 1 d DG U P B 1
H36_1 H -0.148019 0.603848 0.140785 0.177 Uiso 0.674(19) 1 calc R U P B 1
C37_1 C 0.230(3) 0.5974(10) 0.0365(5) 0.181(6) Uani 0.674(19) 1 d D U P B 1
C38_1 C 0.442(3) 0.6331(16) 0.0214(6) 0.235(11) Uani 0.674(19) 1 d D U P B 1
H38A_1 H 0.544517 0.610966 0.039717 0.352 Uiso 0.674(19) 1 calc R U P B 1
H38B_1 H 0.473005 0.620134 -0.003434 0.352 Uiso 0.674(19) 1 calc R U P B 1
H38C_1 H 0.436936 0.689647 0.018883 0.352 Uiso 0.674(19) 1 calc R U P B 1
C39_1 C 0.077(4) 0.627(2) 0.0113(6) 0.292(14) Uani 0.674(19) 1 d D U P B 1
H39A_1 H 0.104398 0.614206 -0.013664 0.439 Uiso 0.674(19) 1 calc R U P B 1
H39B_1 H -0.046829 0.604817 0.021298 0.439 Uiso 0.674(19) 1 calc R U P B 1
H39C_1 H 0.068716 0.683848 0.008584 0.439 Uiso 0.674(19) 1 calc R U P B 1
C40_1 C 0.255(5) 0.5045(12) 0.0425(10) 0.328(19) Uani 0.674(19) 1 d D U P B 1
H40A_1 H 0.362363 0.486659 0.060248 0.493 Uiso 0.674(19) 1 calc R U P B 1
H40B_1 H 0.133001 0.480301 0.052837 0.493 Uiso 0.674(19) 1 calc R U P B 1
H40C_1 H 0.284438 0.490085 0.017901 0.493 Uiso 0.674(19) 1 calc R U P B 1
C41_1 C -0.1230(10) 0.8622(5) 0.21560(17) 0.115(2) Uani 1 1 d . U . . .
C42_1 C -0.0412(12) 0.9106(6) 0.2376(2) 0.134(3) Uani 1 1 d . U . . .
H42_1 H 0.071426 0.892076 0.252360 0.160 Uiso 1 1 calc R U . . .
C43_1 C -0.1130(14) 0.9820(6) 0.2391(2) 0.149(3) Uani 1 1 d . U . . .
H43_1 H -0.053127 1.012023 0.254964 0.179 Uiso 1 1 calc R U . . .
C44_1 C -0.2734(13) 1.0112(6) 0.2175(2) 0.145(3) Uani 1 1 d D U . . .
C45_1 C -0.3611(12) 0.9655(5) 0.19511(18) 0.123(2) Uani 1 1 d . U . . .
H45_1 H -0.473957 0.984582 0.180534 0.147 Uiso 1 1 calc R U . . .
C46_1 C -0.2871(10) 0.8947(5) 0.19401(17) 0.115(2) Uani 1 1 d . U . . .
H46_1 H -0.347820 0.865160 0.178016 0.138 Uiso 1 1 calc R U . . .
C47_1 C -0.355(3) 1.0896(8) 0.2191(4) 0.165(3) Uani 0.781(19) 1 d D U P C 1
C48_1 C -0.527(2) 1.1156(8) 0.1945(4) 0.196(7) Uani 0.781(19) 1 d D U P C 1
H48A_1 H -0.569699 1.167658 0.197597 0.294 Uiso 0.781(19) 1 calc R U P C 1
H48B_1 H -0.491437 1.116828 0.167834 0.294 Uiso 0.781(19) 1 calc R U P C 1
H48C_1 H -0.634271 1.079526 0.201894 0.294 Uiso 0.781(19) 1 calc R U P C 1
C49_1 C -0.188(2) 1.1496(8) 0.2067(4) 0.181(6) Uani 0.781(19) 1 d D U P C 1
H49A_1 H -0.071633 1.133683 0.222522 0.271 Uiso 0.781(19) 1 calc R U P C 1
H49B_1 H -0.153608 1.151193 0.179855 0.271 Uiso 0.781(19) 1 calc R U P C 1
H49C_1 H -0.233255 1.201180 0.209873 0.271 Uiso 0.781(19) 1 calc R U P C 1
C50_1 C -0.424(3) 1.0949(8) 0.2604(4) 0.191(7) Uani 0.781(19) 1 d D U P C 1
H50A_1 H -0.316497 1.078398 0.278265 0.287 Uiso 0.781(19) 1 calc R U P C 1
H50B_1 H -0.463649 1.148602 0.261031 0.287 Uiso 0.781(19) 1 calc R U P C 1
H50C_1 H -0.535947 1.061118 0.267585 0.287 Uiso 0.781(19) 1 calc R U P C 1
C19A_1 C 1.226(6) 1.213(2) 0.0975(13) 0.34(3) Uani 0.414(12) 1 d D U P A 2
H19C_1 H 1.216024 1.174696 0.121797 0.404 Uiso 0.414(12) 1 calc R U P A 2
H19D_1 H 1.356187 1.205483 0.086292 0.404 Uiso 0.414(12) 1 calc R U P A 2
C20A_1 C 1.211(10) 1.294(2) 0.1061(19) 0.52(5) Uani 0.414(12) 1 d D U P A 2
H20C_1 H 1.072403 1.305511 0.111543 0.621 Uiso 0.414(12) 1 calc R U P A 2
H20D_1 H 1.250832 1.331281 0.083021 0.621 Uiso 0.414(12) 1 calc R U P A 2
C21A_1 C 1.336(9) 1.306(3) 0.1393(12) 0.48(4) Uani 0.414(12) 1 d D U P A 2
H21C_1 H 1.249120 1.323404 0.158388 0.573 Uiso 0.414(12) 1 calc R U P A 2
H21D_1 H 1.395107 1.254949 0.151572 0.573 Uiso 0.414(12) 1 calc R U P A 2
C22A_1 C 1.496(6) 1.363(2) 0.1287(12) 0.35(3) Uani 0.414(12) 1 d D U P A 2
H22C_1 H 1.553092 1.357464 0.103763 0.423 Uiso 0.414(12) 1 calc R U P A 2
H22D_1 H 1.601752 1.351486 0.147966 0.423 Uiso 0.414(12) 1 calc R U P A 2
C23A_1 C 1.419(9) 1.446(2) 0.1263(8) 0.43(3) Uani 0.414(12) 1 d D U P A 2
H23C_1 H 1.283690 1.450049 0.116339 0.521 Uiso 0.414(12) 1 calc R U P A 2
H23D_1 H 1.501200 1.481369 0.108190 0.521 Uiso 0.414(12) 1 calc R U P A 2
C24A_1 C 1.420(6) 1.4701(16) 0.1655(7) 0.210(16) Uani 0.414(12) 1 d D U P A 2
H24D_1 H 1.369312 1.523555 0.162651 0.315 Uiso 0.414(12) 1 calc R U P A 2
H24E_1 H 1.336773 1.435479 0.183394 0.315 Uiso 0.414(12) 1 calc R U P A 2
H24F_1 H 1.554242 1.466793 0.175247 0.315 Uiso 0.414(12) 1 calc R U P A 2
C31A_1 C 0.113(3) 0.6534(16) 0.1483(5) 0.117(4) Uani 0.326(19) 1 d DG U P B 2
C32A_1 C 0.275(3) 0.6898(13) 0.1299(5) 0.103(6) Uani 0.326(19) 1 d DG U P B 2
H32A_1 H 0.339646 0.728073 0.140248 0.124 Uiso 0.326(19) 1 calc R U P B 2
C33A_1 C 0.343(3) 0.6702(16) 0.0962(5) 0.142(13) Uani 0.326(19) 1 d DG U P B 2
H33A_1 H 0.454209 0.695087 0.083571 0.170 Uiso 0.326(19) 1 calc R U P B 2
C34A_1 C 0.249(4) 0.6142(17) 0.0810(5) 0.140(5) Uani 0.326(19) 1 d DG U P B 2
C35A_1 C 0.086(4) 0.5778(18) 0.0995(7) 0.134(10) Uani 0.326(19) 1 d DG U P B 2
H35A_1 H 0.021625 0.539573 0.089087 0.161 Uiso 0.326(19) 1 calc R U P B 2
C36A_1 C 0.018(4) 0.5974(19) 0.1331(7) 0.138(10) Uani 0.326(19) 1 d DG U P B 2
H36A_1 H -0.092942 0.572559 0.145764 0.166 Uiso 0.326(19) 1 calc R U P B 2
C37A_1 C 0.319(4) 0.590(2) 0.0441(7) 0.180(12) Uani 0.326(19) 1 d D U P B 2
C38A_1 C 0.308(8) 0.672(2) 0.0129(11) 0.26(2) Uani 0.326(19) 1 d D U P B 2
H38D_1 H 0.172538 0.692707 0.011195 0.389 Uiso 0.326(19) 1 calc R U P B 2
H38E_1 H 0.393694 0.709603 0.020929 0.389 Uiso 0.326(19) 1 calc R U P B 2
H38F_1 H 0.350257 0.663043 -0.012131 0.389 Uiso 0.326(19) 1 calc R U P B 2
C39A_1 C 0.505(4) 0.553(2) 0.0499(12) 0.210(17) Uani 0.326(19) 1 d D U P B 2
H39D_1 H 0.549048 0.537382 0.026281 0.315 Uiso 0.326(19) 1 calc R U P B 2
H39E_1 H 0.598523 0.588317 0.057254 0.315 Uiso 0.326(19) 1 calc R U P B 2
H39F_1 H 0.495476 0.506538 0.070198 0.315 Uiso 0.326(19) 1 calc R U P B 2
C40A_1 C 0.156(7) 0.537(4) 0.0307(14) 0.28(3) Uani 0.326(19) 1 d D U P B 2
H40D_1 H 0.030078 0.565307 0.027121 0.417 Uiso 0.326(19) 1 calc R U P B 2
H40E_1 H 0.196868 0.522414 0.006644 0.417 Uiso 0.326(19) 1 calc R U P B 2
H40F_1 H 0.140872 0.489455 0.050255 0.417 Uiso 0.326(19) 1 calc R U P B 2
C47A_1 C -0.340(7) 1.0908(15) 0.2199(10) 0.170(5) Uani 0.219(19) 1 d D U P C 2
C48A_1 C -0.328(9) 1.138(3) 0.1810(11) 0.19(2) Uani 0.219(19) 1 d D U P C 2
H48D_1 H -0.370963 1.191588 0.181367 0.282 Uiso 0.219(19) 1 calc R U P C 2
H48E_1 H -0.192563 1.137741 0.171719 0.282 Uiso 0.219(19) 1 calc R U P C 2
H48F_1 H -0.413259 1.116500 0.164015 0.282 Uiso 0.219(19) 1 calc R U P C 2
C49A_1 C -0.555(7) 1.093(4) 0.2350(18) 0.25(3) Uani 0.219(19) 1 d D U P C 2
H49D_1 H -0.563102 1.061703 0.260840 0.381 Uiso 0.219(19) 1 calc R U P C 2
H49E_1 H -0.595353 1.146764 0.235488 0.381 Uiso 0.219(19) 1 calc R U P C 2
H49F_1 H -0.642651 1.072104 0.218165 0.381 Uiso 0.219(19) 1 calc R U P C 2
C50A_1 C -0.196(10) 1.128(3) 0.2447(19) 0.29(4) Uani 0.219(19) 1 d D U P C 2
H50D_1 H -0.197879 1.098406 0.270983 0.442 Uiso 0.219(19) 1 calc R U P C 2
H50E_1 H -0.062813 1.126388 0.234297 0.442 Uiso 0.219(19) 1 calc R U P C 2
H50F_1 H -0.237086 1.181704 0.244329 0.442 Uiso 0.219(19) 1 calc R U P C 2
O1_2 O 0.7793(5) 0.6745(2) 0.34607(10) 0.1022(13) Uani 1 1 d . U . . .
O2_2 O 0.2113(6) 0.5531(3) 0.33664(11) 0.1223(16) Uani 1 1 d . U . . .
N1_2 N 0.4936(6) 0.6145(3) 0.34158(11) 0.1031(16) Uani 1 1 d . U . . .
C1_2 C 0.6505(7) 0.6031(3) 0.40347(14) 0.0828(15) Uani 1 1 d . U . . .
C2_2 C 0.7987(8) 0.6212(3) 0.42562(14) 0.0929(17) Uani 1 1 d . U . . .
H2_2 H 0.899841 0.653387 0.413517 0.112 Uiso 1 1 calc R U . . .
C3_2 C 0.8086(7) 0.5946(3) 0.46535(14) 0.0813(14) Uani 1 1 d . U . . .
C4_2 C 0.9626(7) 0.6133(3) 0.48848(14) 0.0818(14) Uani 1 1 d . U . . .
C5_2 C 0.9593(7) 0.5832(3) 0.52671(14) 0.0892(16) Uani 1 1 d . U . . .
H5_2 H 1.064797 0.593829 0.541894 0.107 Uiso 1 1 calc R U . . .
C6_2 C 0.6541(7) 0.5475(3) 0.48276(13) 0.0763(14) Uani 1 1 d . U . . .
C7_2 C 0.4994(7) 0.5286(3) 0.46025(14) 0.0798(14) Uani 1 1 d . U . . .
C8_2 C 0.3460(7) 0.4810(3) 0.47761(14) 0.0769(13) Uani 1 1 d . U . . .
C9_2 C 0.1958(7) 0.4634(3) 0.45521(14) 0.0854(15) Uani 1 1 d . U . . .
C10_2 C 0.1970(8) 0.4935(3) 0.41534(14) 0.0898(16) Uani 1 1 d . U . . .
H10_2 H 0.092741 0.481646 0.400210 0.108 Uiso 1 1 calc R U . . .
C11_2 C 0.3442(7) 0.5389(3) 0.39827(14) 0.0858(15) Uani 1 1 d . U . . .
C12_2 C 0.4957(7) 0.5568(3) 0.42000(14) 0.0799(14) Uani 1 1 d . U . . .
C13_2 C 0.6500(8) 0.6344(3) 0.36246(15) 0.0898(16) Uani 1 1 d . U . . .
C14_2 C 0.3406(8) 0.5676(4) 0.35717(15) 0.0984(18) Uani 1 1 d . U . . .
C15_2 C 1.1217(7) 0.6643(4) 0.47019(15) 0.0919(16) Uani 1 1 d . U . . .
H15A_2 H 1.061693 0.712795 0.455561 0.110 Uiso 1 1 calc R U . . .
H15B_2 H 1.192496 0.637978 0.451859 0.110 Uiso 1 1 calc R U . . .
C16_2 C 1.2725(8) 0.6854(4) 0.49863(17) 0.0998(18) Uani 1 1 d . U . . .
H16A_2 H 1.202368 0.711938 0.516955 0.120 Uiso 1 1 calc R U . . .
H16B_2 H 1.333297 0.637045 0.513250 0.120 Uiso 1 1 calc R U . . .
C17_2 C 1.4335(8) 0.7376(4) 0.47907(17) 0.1067(19) Uani 1 1 d . U . . .
H17A_2 H 1.374742 0.786508 0.464561 0.128 Uiso 1 1 calc R U . . .
H17B_2 H 1.506413 0.711379 0.460981 0.128 Uiso 1 1 calc R U . . .
C18_2 C 1.5735(8) 0.7554(4) 0.50925(19) 0.1041(18) Uani 1 1 d . U . . .
H18A_2 H 1.496362 0.777850 0.528158 0.125 Uiso 1 1 calc R U . . .
H18B_2 H 1.634270 0.705996 0.522803 0.125 Uiso 1 1 calc R U . . .
C19_2 C 1.7325(9) 0.8097(4) 0.4940(2) 0.117(2) Uani 1 1 d . U . . .
H19A_2 H 1.672280 0.858912 0.480170 0.140 Uiso 1 1 calc R U . . .
H19B_2 H 1.811400 0.786925 0.475383 0.140 Uiso 1 1 calc R U . . .
C20_2 C 1.8678(9) 0.8273(4) 0.5244(2) 0.119(2) Uani 1 1 d . U . . .
H20A_2 H 1.788125 0.852067 0.542178 0.143 Uiso 1 1 calc R U . . .
H20B_2 H 1.919792 0.777329 0.539183 0.143 Uiso 1 1 calc R U . . .
C21_2 C 2.0348(10) 0.8770(4) 0.5117(2) 0.130(2) Uani 1 1 d . U . . .
H21A_2 H 1.983981 0.926069 0.495938 0.156 Uiso 1 1 calc R U . . .
H21B_2 H 2.118850 0.851002 0.495047 0.156 Uiso 1 1 calc R U . . .
C22_2 C 2.1606(10) 0.8964(5) 0.5426(3) 0.141(3) Uani 1 1 d . U . . .
H22A_2 H 2.075770 0.922641 0.559005 0.169 Uiso 1 1 calc R U . . .
H22B_2 H 2.208698 0.847062 0.558512 0.169 Uiso 1 1 calc R U . . .
C23_2 C 2.3273(11) 0.9443(5) 0.5314(3) 0.174(4) Uani 1 1 d . U . . .
H23A_2 H 2.279048 0.994457 0.516276 0.208 Uiso 1 1 calc R U . . .
H23B_2 H 2.410096 0.919055 0.514243 0.208 Uiso 1 1 calc R U . . .
C24_2 C 2.4557(12) 0.9610(7) 0.5626(3) 0.199(5) Uani 1 1 d . U . . .
H24A_2 H 2.481898 0.912938 0.581154 0.298 Uiso 1 1 calc R U . . .
H24B_2 H 2.388991 0.998899 0.575340 0.298 Uiso 1 1 calc R U . . .
H24C_2 H 2.579750 0.982055 0.551637 0.298 Uiso 1 1 calc R U . . .
C25_2 C 0.4971(8) 0.6410(4) 0.29987(17) 0.1025(18) Uani 1 1 d . U . . .
C26_2 C 0.4455(8) 0.7173(4) 0.28469(16) 0.0996(17) Uani 1 1 d . U . . .
C27_2 C 0.4574(8) 0.7413(5) 0.24492(16) 0.110(2) Uani 1 1 d . U . . .
H27_2 H 0.425026 0.793523 0.233502 0.132 Uiso 1 1 calc R U . . .
C28_2 C 0.5161(9) 0.6892(5) 0.2221(2) 0.119(2) Uani 1 1 d . U . . .
H28_2 H 0.524883 0.705998 0.195202 0.143 Uiso 1 1 calc R U . . .
C29_2 C 0.5606(8) 0.6148(5) 0.23815(17) 0.119(2) Uani 1 1 d . U . . .
H29_2 H 0.596502 0.578963 0.222448 0.143 Uiso 1 1 calc R U . . .
C30_2 C 0.5543(8) 0.5900(5) 0.27784(17) 0.1088(18) Uani 1 1 d D U . . .
C31_2 C 0.3726(9) 0.7712(4) 0.30805(17) 0.1060(18) Uani 1 1 d . U . . .
C32_2 C 0.2087(9) 0.7541(4) 0.33179(16) 0.1046(19) Uani 1 1 d . U . . .
H32_2 H 0.153804 0.704012 0.335681 0.126 Uiso 1 1 calc R U . . .
C33_2 C 0.1273(10) 0.8104(5) 0.34948(18) 0.1095(19) Uani 1 1 d . U . . .
H33_2 H 0.014327 0.798397 0.365018 0.131 Uiso 1 1 calc R U . . .
C34_2 C 0.2019(11) 0.8821(5) 0.34562(19) 0.121(2) Uani 1 1 d . U . . .
C35_2 C 0.3664(11) 0.8988(5) 0.3228(2) 0.124(2) Uani 1 1 d . U . . .
H35_2 H 0.422714 0.948507 0.319658 0.149 Uiso 1 1 calc R U . . .
C36_2 C 0.4501(10) 0.8428(5) 0.30426(18) 0.115(2) Uani 1 1 d . U . . .
H36_2 H 0.563219 0.854960 0.288767 0.138 Uiso 1 1 calc R U . . .
C37_2 C 0.1033(13) 0.9438(6) 0.3649(2) 0.142(2) Uani 1 1 d . U . . .
C38_2 C 0.1031(15) 0.9152(5) 0.4082(2) 0.172(3) Uani 1 1 d . U . . .
H38A_2 H 0.064075 0.860886 0.414158 0.257 Uiso 1 1 calc R U . . .
H38B_2 H 0.010277 0.946902 0.419932 0.257 Uiso 1 1 calc R U . . .
H38C_2 H 0.234926 0.919427 0.418070 0.257 Uiso 1 1 calc R U . . .
C39_2 C -0.1176(13) 0.9546(7) 0.3523(2) 0.189(4) Uani 1 1 d . U . . .
H39A_2 H -0.125701 0.959936 0.324586 0.283 Uiso 1 1 calc R U . . .
H39B_2 H -0.173801 1.001246 0.359745 0.283 Uiso 1 1 calc R U . . .
H39C_2 H -0.190965 0.909228 0.364738 0.283 Uiso 1 1 calc R U . . .
C40_2 C 0.1842(16) 1.0241(6) 0.3537(3) 0.190(4) Uani 1 1 d . U . . .
H40A_2 H 0.164973 1.043188 0.326303 0.284 Uiso 1 1 calc R U . . .
H40B_2 H 0.324505 1.022271 0.359474 0.284 Uiso 1 1 calc R U . . .
H40C_2 H 0.115692 1.058951 0.367949 0.284 Uiso 1 1 calc R U . . .
C41_2 C 0.6230(13) 0.5054(4) 0.2929(3) 0.134(4) Uani 0.827(10) 1 d DG U P D 1
C42_2 C 0.7911(12) 0.4938(4) 0.3152(2) 0.127(4) Uani 0.827(10) 1 d DG U P D 1
H42_2 H 0.856786 0.537080 0.320917 0.152 Uiso 0.827(10) 1 calc R U P D 1
C43_2 C 0.8630(13) 0.4190(4) 0.3290(2) 0.153(4) Uani 0.827(10) 1 d DG U P D 1
H43_2 H 0.977851 0.411155 0.344261 0.184 Uiso 0.827(10) 1 calc R U P D 1
C44_2 C 0.7669(19) 0.3558(3) 0.3207(3) 0.241(8) Uani 0.827(10) 1 d DG U P D 1
C45_2 C 0.599(2) 0.3673(4) 0.2984(3) 0.305(13) Uani 0.827(10) 1 d DG U P D 1
H45_2 H 0.533122 0.324097 0.292665 0.366 Uiso 0.827(10) 1 calc R U P D 1
C46_2 C 0.5269(15) 0.4421(5) 0.2845(3) 0.226(8) Uani 0.827(10) 1 d DG U P D 1
H46_2 H 0.412054 0.450022 0.269321 0.271 Uiso 0.827(10) 1 calc R U P D 1
C47_2 C 0.863(3) 0.2744(8) 0.3342(5) 0.300(10) Uani 0.827(10) 1 d D U P D 1
C48_2 C 0.950(4) 0.2479(12) 0.2978(6) 0.379(13) Uani 0.827(10) 1 d D U P D 1
H48A_2 H 0.847372 0.251934 0.278430 0.569 Uiso 0.827(10) 1 calc R U P D 1
H48B_2 H 1.058411 0.281352 0.287518 0.569 Uiso 0.827(10) 1 calc R U P D 1
H48C_2 H 0.997925 0.194050 0.304673 0.569 Uiso 0.827(10) 1 calc R U P D 1
C49_2 C 1.025(3) 0.2673(8) 0.3630(5) 0.317(12) Uani 0.827(10) 1 d D U P D 1
H49A_2 H 1.125974 0.305194 0.353482 0.475 Uiso 0.827(10) 1 calc R U P D 1
H49B_2 H 0.972164 0.277252 0.387112 0.475 Uiso 0.827(10) 1 calc R U P D 1
H49C_2 H 1.083600 0.214843 0.367003 0.475 Uiso 0.827(10) 1 calc R U P D 1
C50_2 C 0.697(3) 0.2166(10) 0.3468(7) 0.355(14) Uani 0.827(10) 1 d D U P D 1
H50A_2 H 0.595906 0.223835 0.327108 0.532 Uiso 0.827(10) 1 calc R U P D 1
H50B_2 H 0.750790 0.163442 0.350649 0.532 Uiso 0.827(10) 1 calc R U P D 1
H50C_2 H 0.639354 0.225852 0.370758 0.532 Uiso 0.827(10) 1 calc R U P D 1
C41A_2 C 0.594(4) 0.5086(9) 0.2987(7) 0.110(10) Uani 0.173(10) 1 d DG U P D 2
C42A_2 C 0.740(4) 0.4736(13) 0.3237(8) 0.100(9) Uani 0.173(10) 1 d DG U P D 2
H42A_2 H 0.842133 0.503724 0.330560 0.119 Uiso 0.173(10) 1 calc R U P D 2
C43A_2 C 0.735(4) 0.3945(13) 0.3388(6) 0.110(9) Uani 0.173(10) 1 d DG U P D 2
H43A_2 H 0.834347 0.370593 0.355877 0.132 Uiso 0.173(10) 1 calc R U P D 2
C44A_2 C 0.585(4) 0.3505(9) 0.3288(7) 0.141(13) Uani 0.173(10) 1 d DG U P D 2
C45A_2 C 0.440(4) 0.3855(14) 0.3038(8) 0.129(11) Uani 0.173(10) 1 d DG U P D 2
H45A_2 H 0.337397 0.355376 0.296929 0.155 Uiso 0.173(10) 1 calc R U P D 2
C46A_2 C 0.444(3) 0.4646(15) 0.2887(7) 0.101(8) Uani 0.173(10) 1 d DG U P D 2
H46A_2 H 0.345179 0.488507 0.271611 0.121 Uiso 0.173(10) 1 calc R U P D 2
C47A_2 C 0.583(5) 0.2642(12) 0.3483(8) 0.173(12) Uani 0.173(10) 1 d D U P D 2
C48A_2 C 0.794(6) 0.230(3) 0.3470(13) 0.173(14) Uani 0.173(10) 1 d D U P D 2
H48D_2 H 0.838290 0.236323 0.320407 0.259 Uiso 0.173(10) 1 calc R U P D 2
H48E_2 H 0.882996 0.256978 0.361021 0.259 Uiso 0.173(10) 1 calc R U P D 2
H48F_2 H 0.795470 0.174541 0.358651 0.259 Uiso 0.173(10) 1 calc R U P D 2
C49A_2 C 0.517(7) 0.254(2) 0.3894(8) 0.170(14) Uani 0.173(10) 1 d D U P D 2
H49D_2 H 0.517247 0.198726 0.400950 0.255 Uiso 0.173(10) 1 calc R U P D 2
H49E_2 H 0.606009 0.280914 0.403402 0.255 Uiso 0.173(10) 1 calc R U P D 2
H49F_2 H 0.383764 0.276009 0.390366 0.255 Uiso 0.173(10) 1 calc R U P D 2
C50A_2 C 0.450(7) 0.214(2) 0.3292(11) 0.175(14) Uani 0.173(10) 1 d D U P D 2
H50D_2 H 0.487337 0.218638 0.302399 0.263 Uiso 0.173(10) 1 calc R U P D 2
H50E_2 H 0.463432 0.159593 0.342277 0.263 Uiso 0.173(10) 1 calc R U P D 2
H50F_2 H 0.312943 0.231558 0.330865 0.263 Uiso 0.173(10) 1 calc R U P D 2
O1_101 O 1.3427(7) 0.3157(3) 0.37593(14) 0.098(2) Uiso 0.801(12) 1 d D . P E 1
C1_101 C 1.535(4) 0.333(3) 0.3890(13) 0.51(2) Uiso 0.801(12) 1 d D . P E 1
O1_102 O 1.1869(19) 0.3124(10) 0.2152(4) 0.187(7) Uiso 0.504(17) 1 d D . P F 6
C1_102 C 1.181(3) 0.2621(13) 0.2520(6) 0.197(10) Uiso 0.504(17) 1 d D . P F 6
O1_103 O 1.055(2) 0.3632(9) 0.1744(5) 0.159(8) Uiso 0.392(16) 1 d D . P G 7
C1_103 C 1.210(7) 0.388(5) 0.196(2) 0.37(3) Uiso 0.392(16) 1 d D . P G 7
O1_104 O 1.762(2) 1.3656(8) 0.0962(4) 0.125(5) Uiso 0.414(12) 1 d D . P A 3
C1_104 C 1.961(6) 1.374(6) 0.106(3) 0.54(6) Uiso 0.414(12) 1 d D . P A 3
O1_105 O 0.991(4) 0.3917(13) 0.2268(7) 0.338(14) Uiso 0.64(2) 1 d D . P H 3
C1_105 C 0.806(5) 0.424(2) 0.2089(11) 0.39(2) Uiso 0.64(2) 1 d D . P H 3
O1_106 O 1.548(7) 0.452(4) 0.1722(17) 0.40(3) Uiso 0.44(3) 1 d D . P I 4
C1_106 C 1.548(10) 0.386(4) 0.2042(19) 0.41(4) Uiso 0.44(3) 1 d D . P I 4


_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
O1_1 C13_1 1.197(6) . ?
O2_1 C14_1 1.223(6) . ?
N1_1 C14_1 1.375(7) . ?
N1_1 C13_1 1.423(7) . ?
N1_1 C25_1 1.462(7) . ?
C1_1 C2_1 1.374(7) . ?
C1_1 C12_1 1.411(7) . ?
C1_1 C13_1 1.476(7) . ?
C2_1 C3_1 1.390(7) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C6_1 1.439(7) . ?
C3_1 C4_1 1.443(7) . ?
C4_1 C5_1 1.366(7) . ?
C4_1 C15_1 1.486(7) . ?
C5_1 C9_1 1.444(7) 2_575 ?
C5_1 H5_1 0.9500 . ?
C6_1 C8_1 1.402(7) 2_575 ?
C6_1 C7_1 1.406(7) . ?
C7_1 C12_1 1.413(7) . ?
C7_1 C8_1 1.415(7) . ?
C8_1 C9_1 1.396(7) . ?
C9_1 C10_1 1.419(7) . ?
C10_1 C11_1 1.343(7) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.422(7) . ?
C11_1 C14_1 1.479(7) . ?
C15_1 C16_1 1.519(8) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C16_1 C17_1 1.532(8) . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C17_1 C18_1 1.525(9) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C18_1 C19_1 1.509(14) . ?
C18_1 C19A_1 1.515(18) . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
C18_1 H18C_1 0.9900 . ?
C18_1 H18D_1 0.9900 . ?
C19_1 C20_1 1.514(13) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C20_1 C21_1 1.512(12) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C21_1 C22_1 1.502(14) . ?
C21_1 H21A_1 0.9900 . ?
C21_1 H21B_1 0.9900 . ?
C22_1 C23_1 1.522(15) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23_1 C24_1 1.534(16) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 C30_1 1.354(9) . ?
C25_1 C26_1 1.401(9) . ?
C26_1 C27_1 1.416(8) . ?
C26_1 C31A_1 1.454(14) . ?
C26_1 C31_1 1.504(10) . ?
C27_1 C28_1 1.359(10) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.383(11) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.413(9) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C41_1 1.458(10) . ?
C31_1 C32_1 1.3900 . ?
C31_1 C36_1 1.3900 . ?
C32_1 C33_1 1.3900 . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.3900 . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.3900 . ?
C34_1 C37_1 1.534(14) . ?
C35_1 C36_1 1.3900 . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C37_1 C39_1 1.41(2) . ?
C37_1 C40_1 1.61(2) . ?
C37_1 C38_1 1.64(2) . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C39_1 H39A_1 0.9800 . ?
C39_1 H39B_1 0.9800 . ?
C39_1 H39C_1 0.9800 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 C42_1 1.398(10) . ?
C41_1 C46_1 1.410(9) . ?
C42_1 C43_1 1.348(11) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.374(11) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.391(10) . ?
C44_1 C47A_1 1.48(2) . ?
C44_1 C47_1 1.485(13) . ?
C45_1 C46_1 1.340(9) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.482(18) . ?
C47_1 C50_1 1.566(16) . ?
C47_1 C49_1 1.58(2) . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C49_1 H49A_1 0.9800 . ?
C49_1 H49B_1 0.9800 . ?
C49_1 H49C_1 0.9800 . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
C19A_1 C20A_1 1.513(15) . ?
C19A_1 H19C_1 0.9900 . ?
C19A_1 H19D_1 0.9900 . ?
C20A_1 C21A_1 1.519(15) . ?
C20A_1 H20C_1 0.9900 . ?
C20A_1 H20D_1 0.9900 . ?
C21A_1 C22A_1 1.504(16) . ?
C21A_1 H21C_1 0.9900 . ?
C21A_1 H21D_1 0.9900 . ?
C22A_1 C23A_1 1.522(16) . ?
C22A_1 H22C_1 0.9900 . ?
C22A_1 H22D_1 0.9900 . ?
C23A_1 C24A_1 1.546(16) . ?
C23A_1 H23C_1 0.9900 . ?
C23A_1 H23D_1 0.9900 . ?
C24A_1 H24D_1 0.9800 . ?
C24A_1 H24E_1 0.9800 . ?
C24A_1 H24F_1 0.9800 . ?
C31A_1 C32A_1 1.3900 . ?
C31A_1 C36A_1 1.3900 . ?
C32A_1 C33A_1 1.3900 . ?
C32A_1 H32A_1 0.9500 . ?
C33A_1 C34A_1 1.3900 . ?
C33A_1 H33A_1 0.9500 . ?
C34A_1 C35A_1 1.3900 . ?
C34A_1 C37A_1 1.534(18) . ?
C35A_1 C36A_1 1.3900 . ?
C35A_1 H35A_1 0.9500 . ?
C36A_1 H36A_1 0.9500 . ?
C37A_1 C39A_1 1.41(3) . ?
C37A_1 C40A_1 1.61(3) . ?
C37A_1 C38A_1 1.64(2) . ?
C38A_1 H38D_1 0.9800 . ?
C38A_1 H38E_1 0.9800 . ?
C38A_1 H38F_1 0.9800 . ?
C39A_1 H39D_1 0.9800 . ?
C39A_1 H39E_1 0.9800 . ?
C39A_1 H39F_1 0.9800 . ?
C40A_1 H40D_1 0.9800 . ?
C40A_1 H40E_1 0.9800 . ?
C40A_1 H40F_1 0.9800 . ?
C47A_1 C48A_1 1.48(2) . ?
C47A_1 C50A_1 1.56(2) . ?
C47A_1 C49A_1 1.57(3) . ?
C48A_1 H48D_1 0.9800 . ?
C48A_1 H48E_1 0.9800 . ?
C48A_1 H48F_1 0.9800 . ?
C49A_1 H49D_1 0.9800 . ?
C49A_1 H49E_1 0.9800 . ?
C49A_1 H49F_1 0.9800 . ?
C50A_1 H50D_1 0.9800 . ?
C50A_1 H50E_1 0.9800 . ?
C50A_1 H50F_1 0.9800 . ?
O1_2 C13_2 1.216(6) . ?
O2_2 C14_2 1.217(6) . ?
N1_2 C14_2 1.391(6) . ?
N1_2 C13_2 1.399(6) . ?
N1_2 C25_2 1.474(7) . ?
C1_2 C2_2 1.373(7) . ?
C1_2 C12_2 1.403(7) . ?
C1_2 C13_2 1.462(7) . ?
C2_2 C3_2 1.408(7) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C6_2 1.419(7) . ?
C3_2 C4_2 1.429(7) . ?
C4_2 C5_2 1.366(7) . ?
C4_2 C15_2 1.488(7) . ?
C5_2 C9_2 1.426(7) 2_666 ?
C5_2 H5_2 0.9500 . ?
C6_2 C8_2 1.408(6) 2_666 ?
C6_2 C7_2 1.419(7) . ?
C7_2 C8_2 1.417(7) . ?
C7_2 C12_2 1.428(7) . ?
C8_2 C9_2 1.385(7) . ?
C9_2 C10_2 1.421(7) . ?
C10_2 C11_2 1.363(7) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.379(7) . ?
C11_2 C14_2 1.458(7) . ?
C15_2 C16_2 1.557(7) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C16_2 C17_2 1.524(7) . ?
C16_2 H16A_2 0.9900 . ?
C16_2 H16B_2 0.9900 . ?
C17_2 C18_2 1.532(8) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C18_2 C19_2 1.491(8) . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
C19_2 C20_2 1.518(8) . ?
C19_2 H19A_2 0.9900 . ?
C19_2 H19B_2 0.9900 . ?
C20_2 C21_2 1.468(9) . ?
C20_2 H20A_2 0.9900 . ?
C20_2 H20B_2 0.9900 . ?
C21_2 C22_2 1.503(10) . ?
C21_2 H21A_2 0.9900 . ?
C21_2 H21B_2 0.9900 . ?
C22_2 C23_2 1.439(10) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C23_2 C24_2 1.505(12) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
C25_2 C30_2 1.355(9) . ?
C25_2 C26_2 1.383(9) . ?
C26_2 C27_2 1.405(8) . ?
C26_2 C31_2 1.458(9) . ?
C27_2 C28_2 1.394(9) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.350(10) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.402(8) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C41A_2 1.497(16) . ?
C30_2 C41_2 1.541(9) . ?
C31_2 C36_2 1.360(9) . ?
C31_2 C32_2 1.401(8) . ?
C32_2 C33_2 1.381(9) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.353(10) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.386(10) . ?
C34_2 C37_2 1.536(11) . ?
C35_2 C36_2 1.400(10) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C37_2 C40_2 1.508(11) . ?
C37_2 C38_2 1.529(10) . ?
C37_2 C39_2 1.574(11) . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C39_2 H39A_2 0.9800 . ?
C39_2 H39B_2 0.9800 . ?
C39_2 H39C_2 0.9800 . ?
C40_2 H40A_2 0.9800 . ?
C40_2 H40B_2 0.9800 . ?
C40_2 H40C_2 0.9800 . ?
C41_2 C42_2 1.3900 . ?
C41_2 C46_2 1.3900 . ?
C42_2 C43_2 1.3900 . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.3900 . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.3900 . ?
C44_2 C47_2 1.548(12) . ?
C45_2 C46_2 1.3900 . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?
C47_2 C49_2 1.505(13) . ?
C47_2 C50_2 1.546(14) . ?
C47_2 C48_2 1.575(14) . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9800 . ?
C48_2 H48C_2 0.9800 . ?
C49_2 H49A_2 0.9800 . ?
C49_2 H49B_2 0.9800 . ?
C49_2 H49C_2 0.9800 . ?
C50_2 H50A_2 0.9800 . ?
C50_2 H50B_2 0.9800 . ?
C50_2 H50C_2 0.9800 . ?
C41A_2 C42A_2 1.3900 . ?
C41A_2 C46A_2 1.3900 . ?
C42A_2 C43A_2 1.3900 . ?
C42A_2 H42A_2 0.9500 . ?
C43A_2 C44A_2 1.3900 . ?
C43A_2 H43A_2 0.9500 . ?
C44A_2 C45A_2 1.3900 . ?
C44A_2 C47A_2 1.540(14) . ?
C45A_2 C46A_2 1.3900 . ?
C45A_2 H45A_2 0.9500 . ?
C46A_2 H46A_2 0.9500 . ?
C47A_2 C49A_2 1.511(15) . ?
C47A_2 C50A_2 1.542(16) . ?
C47A_2 C48A_2 1.552(16) . ?
C48A_2 H48D_2 0.9800 . ?
C48A_2 H48E_2 0.9800 . ?
C48A_2 H48F_2 0.9800 . ?
C49A_2 H49D_2 0.9800 . ?
C49A_2 H49E_2 0.9800 . ?
C49A_2 H49F_2 0.9800 . ?
C50A_2 H50D_2 0.9800 . ?
C50A_2 H50E_2 0.9800 . ?
C50A_2 H50F_2 0.9800 . ?
O1_101 C1_101 1.458(19) . ?
O1_102 C1_102 1.436(16) . ?
O1_103 C1_103 1.43(2) . ?
O1_104 C1_104 1.43(2) . ?
O1_105 C1_105 1.466(19) . ?
O1_106 C1_106 1.45(2) . ?

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
C14_1 N1_1 C13_1 125.4(4) . . ?
C14_1 N1_1 C25_1 119.5(5) . . ?
C13_1 N1_1 C25_1 115.0(4) . . ?
C2_1 C1_1 C12_1 120.1(5) . . ?
C2_1 C1_1 C13_1 119.2(5) . . ?
C12_1 C1_1 C13_1 120.7(5) . . ?
C1_1 C2_1 C3_1 122.0(5) . . ?
C1_1 C2_1 H2_1 119.0 . . ?
C3_1 C2_1 H2_1 119.0 . . ?
C2_1 C3_1 C6_1 118.7(5) . . ?
C2_1 C3_1 C4_1 122.8(5) . . ?
C6_1 C3_1 C4_1 118.5(4) . . ?
C5_1 C4_1 C3_1 119.5(5) . . ?
C5_1 C4_1 C15_1 121.9(5) . . ?
C3_1 C4_1 C15_1 118.6(5) . . ?
C4_1 C5_1 C9_1 122.0(5) . 2_575 ?
C4_1 C5_1 H5_1 119.0 . . ?
C9_1 C5_1 H5_1 119.0 2_575 . ?
C8_1 C6_1 C7_1 119.9(5) 2_575 . ?
C8_1 C6_1 C3_1 120.5(5) 2_575 . ?
C7_1 C6_1 C3_1 119.7(4) . . ?
C6_1 C7_1 C12_1 119.7(5) . . ?
C6_1 C7_1 C8_1 119.8(5) . . ?
C12_1 C7_1 C8_1 120.5(5) . . ?
C9_1 C8_1 C6_1 120.6(5) . 2_575 ?
C9_1 C8_1 C7_1 119.0(5) . . ?
C6_1 C8_1 C7_1 120.3(5) 2_575 . ?
C8_1 C9_1 C10_1 119.7(5) . . ?
C8_1 C9_1 C5_1 118.7(5) . 2_575 ?
C10_1 C9_1 C5_1 121.4(5) . 2_575 ?
C11_1 C10_1 C9_1 121.3(5) . . ?
C11_1 C10_1 H10_1 119.4 . . ?
C9_1 C10_1 H10_1 119.4 . . ?
C10_1 C11_1 C12_1 120.9(5) . . ?
C10_1 C11_1 C14_1 120.9(5) . . ?
C12_1 C11_1 C14_1 118.2(5) . . ?
C1_1 C12_1 C7_1 119.8(5) . . ?
C1_1 C12_1 C11_1 121.6(5) . . ?
C7_1 C12_1 C11_1 118.5(5) . . ?
O1_1 C13_1 N1_1 120.5(5) . . ?
O1_1 C13_1 C1_1 124.1(5) . . ?
N1_1 C13_1 C1_1 115.4(5) . . ?
O2_1 C14_1 N1_1 120.1(5) . . ?
O2_1 C14_1 C11_1 121.2(5) . . ?
N1_1 C14_1 C11_1 118.6(5) . . ?
C4_1 C15_1 C16_1 115.5(5) . . ?
C4_1 C15_1 H15A_1 108.4 . . ?
C16_1 C15_1 H15A_1 108.4 . . ?
C4_1 C15_1 H15B_1 108.4 . . ?
C16_1 C15_1 H15B_1 108.4 . . ?
H15A_1 C15_1 H15B_1 107.5 . . ?
C15_1 C16_1 C17_1 113.5(5) . . ?
C15_1 C16_1 H16A_1 108.9 . . ?
C17_1 C16_1 H16A_1 108.9 . . ?
C15_1 C16_1 H16B_1 108.9 . . ?
C17_1 C16_1 H16B_1 108.9 . . ?
H16A_1 C16_1 H16B_1 107.7 . . ?
C18_1 C17_1 C16_1 110.4(5) . . ?
C18_1 C17_1 H17A_1 109.6 . . ?
C16_1 C17_1 H17A_1 109.6 . . ?
C18_1 C17_1 H17B_1 109.6 . . ?
C16_1 C17_1 H17B_1 109.6 . . ?
H17A_1 C17_1 H17B_1 108.1 . . ?
C19_1 C18_1 C17_1 113.4(8) . . ?
C19A_1 C18_1 C17_1 118(2) . . ?
C19_1 C18_1 H18A_1 108.9 . . ?
C17_1 C18_1 H18A_1 108.9 . . ?
C19_1 C18_1 H18B_1 108.9 . . ?
C17_1 C18_1 H18B_1 108.9 . . ?
H18A_1 C18_1 H18B_1 107.7 . . ?
C19A_1 C18_1 H18C_1 107.9 . . ?
C17_1 C18_1 H18C_1 107.9 . . ?
C19A_1 C18_1 H18D_1 107.9 . . ?
C17_1 C18_1 H18D_1 107.9 . . ?
H18C_1 C18_1 H18D_1 107.2 . . ?
C18_1 C19_1 C20_1 111.3(10) . . ?
C18_1 C19_1 H19A_1 109.4 . . ?
C20_1 C19_1 H19A_1 109.4 . . ?
C18_1 C19_1 H19B_1 109.4 . . ?
C20_1 C19_1 H19B_1 109.4 . . ?
H19A_1 C19_1 H19B_1 108.0 . . ?
C21_1 C20_1 C19_1 114.5(11) . . ?
C21_1 C20_1 H20A_1 108.6 . . ?
C19_1 C20_1 H20A_1 108.6 . . ?
C21_1 C20_1 H20B_1 108.6 . . ?
C19_1 C20_1 H20B_1 108.6 . . ?
H20A_1 C20_1 H20B_1 107.6 . . ?
C22_1 C21_1 C20_1 120.0(14) . . ?
C22_1 C21_1 H21A_1 107.3 . . ?
C20_1 C21_1 H21A_1 107.3 . . ?
C22_1 C21_1 H21B_1 107.3 . . ?
C20_1 C21_1 H21B_1 107.3 . . ?
H21A_1 C21_1 H21B_1 106.9 . . ?
C21_1 C22_1 C23_1 109.0(15) . . ?
C21_1 C22_1 H22A_1 109.9 . . ?
C23_1 C22_1 H22A_1 109.9 . . ?
C21_1 C22_1 H22B_1 109.9 . . ?
C23_1 C22_1 H22B_1 109.9 . . ?
H22A_1 C22_1 H22B_1 108.3 . . ?
C22_1 C23_1 C24_1 111(2) . . ?
C22_1 C23_1 H23A_1 109.5 . . ?
C24_1 C23_1 H23A_1 109.5 . . ?
C22_1 C23_1 H23B_1 109.5 . . ?
C24_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 108.1 . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C30_1 C25_1 C26_1 124.2(6) . . ?
C30_1 C25_1 N1_1 120.9(7) . . ?
C26_1 C25_1 N1_1 114.9(6) . . ?
C25_1 C26_1 C27_1 115.6(7) . . ?
C25_1 C26_1 C31A_1 124.1(12) . . ?
C27_1 C26_1 C31A_1 120.1(13) . . ?
C25_1 C26_1 C31_1 121.2(8) . . ?
C27_1 C26_1 C31_1 123.1(9) . . ?
C28_1 C27_1 C26_1 121.0(8) . . ?
C28_1 C27_1 H27_1 119.5 . . ?
C26_1 C27_1 H27_1 119.5 . . ?
C27_1 C28_1 C29_1 121.9(7) . . ?
C27_1 C28_1 H28_1 119.1 . . ?
C29_1 C28_1 H28_1 119.1 . . ?
C28_1 C29_1 C30_1 118.7(8) . . ?
C28_1 C29_1 H29_1 120.7 . . ?
C30_1 C29_1 H29_1 120.7 . . ?
C25_1 C30_1 C29_1 118.5(8) . . ?
C25_1 C30_1 C41_1 123.4(6) . . ?
C29_1 C30_1 C41_1 118.0(7) . . ?
C32_1 C31_1 C36_1 120.0 . . ?
C32_1 C31_1 C26_1 121.8(9) . . ?
C36_1 C31_1 C26_1 118.1(9) . . ?
C31_1 C32_1 C33_1 120.0 . . ?
C31_1 C32_1 H32_1 120.0 . . ?
C33_1 C32_1 H32_1 120.0 . . ?
C34_1 C33_1 C32_1 120.0 . . ?
C34_1 C33_1 H33_1 120.0 . . ?
C32_1 C33_1 H33_1 120.0 . . ?
C33_1 C34_1 C35_1 120.0 . . ?
C33_1 C34_1 C37_1 122.6(10) . . ?
C35_1 C34_1 C37_1 117.2(10) . . ?
C34_1 C35_1 C36_1 120.0 . . ?
C34_1 C35_1 H35_1 120.0 . . ?
C36_1 C35_1 H35_1 120.0 . . ?
C35_1 C36_1 C31_1 120.0 . . ?
C35_1 C36_1 H36_1 120.0 . . ?
C31_1 C36_1 H36_1 120.0 . . ?
C39_1 C37_1 C34_1 112.5(14) . . ?
C39_1 C37_1 C40_1 113(2) . . ?
C34_1 C37_1 C40_1 106.4(16) . . ?
C39_1 C37_1 C38_1 111.9(18) . . ?
C34_1 C37_1 C38_1 106.5(14) . . ?
C40_1 C37_1 C38_1 106.4(16) . . ?
C37_1 C38_1 H38A_1 109.5 . . ?
C37_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C37_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C37_1 C39_1 H39A_1 109.5 . . ?
C37_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C37_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C37_1 C40_1 H40A_1 109.5 . . ?
C37_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C37_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C42_1 C41_1 C46_1 114.4(9) . . ?
C42_1 C41_1 C30_1 123.9(7) . . ?
C46_1 C41_1 C30_1 121.6(7) . . ?
C43_1 C42_1 C41_1 123.8(9) . . ?
C43_1 C42_1 H42_1 118.1 . . ?
C41_1 C42_1 H42_1 118.1 . . ?
C42_1 C43_1 C44_1 119.6(9) . . ?
C42_1 C43_1 H43_1 120.2 . . ?
C44_1 C43_1 H43_1 120.2 . . ?
C43_1 C44_1 C45_1 119.1(10) . . ?
C43_1 C44_1 C47A_1 116(2) . . ?
C45_1 C44_1 C47A_1 125(2) . . ?
C43_1 C44_1 C47_1 120.2(11) . . ?
C45_1 C44_1 C47_1 120.7(11) . . ?
C46_1 C45_1 C44_1 120.3(9) . . ?
C46_1 C45_1 H45_1 119.9 . . ?
C44_1 C45_1 H45_1 119.9 . . ?
C45_1 C46_1 C41_1 122.8(8) . . ?
C45_1 C46_1 H46_1 118.6 . . ?
C41_1 C46_1 H46_1 118.6 . . ?
C48_1 C47_1 C44_1 115.8(12) . . ?
C48_1 C47_1 C50_1 105.1(14) . . ?
C44_1 C47_1 C50_1 111.5(10) . . ?
C48_1 C47_1 C49_1 107.8(12) . . ?
C44_1 C47_1 C49_1 107.7(13) . . ?
C50_1 C47_1 C49_1 108.7(12) . . ?
C47_1 C48_1 H48A_1 109.5 . . ?
C47_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C47_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C47_1 C49_1 H49A_1 109.5 . . ?
C47_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
C47_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
C47_1 C50_1 H50A_1 109.5 . . ?
C47_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C47_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
C20A_1 C19A_1 C18_1 114(2) . . ?
C20A_1 C19A_1 H19C_1 108.8 . . ?
C18_1 C19A_1 H19C_1 108.8 . . ?
C20A_1 C19A_1 H19D_1 108.8 . . ?
C18_1 C19A_1 H19D_1 108.8 . . ?
H19C_1 C19A_1 H19D_1 107.7 . . ?
C19A_1 C20A_1 C21A_1 115(2) . . ?
C19A_1 C20A_1 H20C_1 108.6 . . ?
C21A_1 C20A_1 H20C_1 108.6 . . ?
C19A_1 C20A_1 H20D_1 108.6 . . ?
C21A_1 C20A_1 H20D_1 108.6 . . ?
H20C_1 C20A_1 H20D_1 107.6 . . ?
C22A_1 C21A_1 C20A_1 114(2) . . ?
C22A_1 C21A_1 H21C_1 108.6 . . ?
C20A_1 C21A_1 H21C_1 108.6 . . ?
C22A_1 C21A_1 H21D_1 108.6 . . ?
C20A_1 C21A_1 H21D_1 108.6 . . ?
H21C_1 C21A_1 H21D_1 107.6 . . ?
C21A_1 C22A_1 C23A_1 111(2) . . ?
C21A_1 C22A_1 H22C_1 109.4 . . ?
C23A_1 C22A_1 H22C_1 109.4 . . ?
C21A_1 C22A_1 H22D_1 109.4 . . ?
C23A_1 C22A_1 H22D_1 109.4 . . ?
H22C_1 C22A_1 H22D_1 108.0 . . ?
C22A_1 C23A_1 C24A_1 112.2(18) . . ?
C22A_1 C23A_1 H23C_1 109.2 . . ?
C24A_1 C23A_1 H23C_1 109.2 . . ?
C22A_1 C23A_1 H23D_1 109.2 . . ?
C24A_1 C23A_1 H23D_1 109.2 . . ?
H23C_1 C23A_1 H23D_1 107.9 . . ?
C23A_1 C24A_1 H24D_1 109.5 . . ?
C23A_1 C24A_1 H24E_1 109.5 . . ?
H24D_1 C24A_1 H24E_1 109.5 . . ?
C23A_1 C24A_1 H24F_1 109.5 . . ?
H24D_1 C24A_1 H24F_1 109.5 . . ?
H24E_1 C24A_1 H24F_1 109.5 . . ?
C32A_1 C31A_1 C36A_1 120.0 . . ?
C32A_1 C31A_1 C26_1 114.7(16) . . ?
C36A_1 C31A_1 C26_1 125.3(16) . . ?
C31A_1 C32A_1 C33A_1 120.0 . . ?
C31A_1 C32A_1 H32A_1 120.0 . . ?
C33A_1 C32A_1 H32A_1 120.0 . . ?
C34A_1 C33A_1 C32A_1 120.0 . . ?
C34A_1 C33A_1 H33A_1 120.0 . . ?
C32A_1 C33A_1 H33A_1 120.0 . . ?
C35A_1 C34A_1 C33A_1 120.0 . . ?
C35A_1 C34A_1 C37A_1 117.9(15) . . ?
C33A_1 C34A_1 C37A_1 122.1(15) . . ?
C34A_1 C35A_1 C36A_1 120.0 . . ?
C34A_1 C35A_1 H35A_1 120.0 . . ?
C36A_1 C35A_1 H35A_1 120.0 . . ?
C35A_1 C36A_1 C31A_1 120.0 . . ?
C35A_1 C36A_1 H36A_1 120.0 . . ?
C31A_1 C36A_1 H36A_1 120.0 . . ?
C39A_1 C37A_1 C34A_1 109.6(19) . . ?
C39A_1 C37A_1 C40A_1 113(3) . . ?
C34A_1 C37A_1 C40A_1 109(2) . . ?
C39A_1 C37A_1 C38A_1 117(3) . . ?
C34A_1 C37A_1 C38A_1 102.9(19) . . ?
C40A_1 C37A_1 C38A_1 105(2) . . ?
C37A_1 C38A_1 H38D_1 109.5 . . ?
C37A_1 C38A_1 H38E_1 109.5 . . ?
H38D_1 C38A_1 H38E_1 109.5 . . ?
C37A_1 C38A_1 H38F_1 109.5 . . ?
H38D_1 C38A_1 H38F_1 109.5 . . ?
H38E_1 C38A_1 H38F_1 109.5 . . ?
C37A_1 C39A_1 H39D_1 109.5 . . ?
C37A_1 C39A_1 H39E_1 109.5 . . ?
H39D_1 C39A_1 H39E_1 109.5 . . ?
C37A_1 C39A_1 H39F_1 109.5 . . ?
H39D_1 C39A_1 H39F_1 109.5 . . ?
H39E_1 C39A_1 H39F_1 109.5 . . ?
C37A_1 C40A_1 H40D_1 109.5 . . ?
C37A_1 C40A_1 H40E_1 109.5 . . ?
H40D_1 C40A_1 H40E_1 109.5 . . ?
C37A_1 C40A_1 H40F_1 109.5 . . ?
H40D_1 C40A_1 H40F_1 109.5 . . ?
H40E_1 C40A_1 H40F_1 109.5 . . ?
C48A_1 C47A_1 C44_1 107(3) . . ?
C48A_1 C47A_1 C50A_1 106(3) . . ?
C44_1 C47A_1 C50A_1 111(3) . . ?
C48A_1 C47A_1 C49A_1 109(3) . . ?
C44_1 C47A_1 C49A_1 112(4) . . ?
C50A_1 C47A_1 C49A_1 111(3) . . ?
C47A_1 C48A_1 H48D_1 109.5 . . ?
C47A_1 C48A_1 H48E_1 109.5 . . ?
H48D_1 C48A_1 H48E_1 109.5 . . ?
C47A_1 C48A_1 H48F_1 109.5 . . ?
H48D_1 C48A_1 H48F_1 109.5 . . ?
H48E_1 C48A_1 H48F_1 109.5 . . ?
C47A_1 C49A_1 H49D_1 109.5 . . ?
C47A_1 C49A_1 H49E_1 109.5 . . ?
H49D_1 C49A_1 H49E_1 109.5 . . ?
C47A_1 C49A_1 H49F_1 109.5 . . ?
H49D_1 C49A_1 H49F_1 109.5 . . ?
H49E_1 C49A_1 H49F_1 109.5 . . ?
C47A_1 C50A_1 H50D_1 109.5 . . ?
C47A_1 C50A_1 H50E_1 109.5 . . ?
H50D_1 C50A_1 H50E_1 109.5 . . ?
C47A_1 C50A_1 H50F_1 109.5 . . ?
H50D_1 C50A_1 H50F_1 109.5 . . ?
H50E_1 C50A_1 H50F_1 109.5 . . ?
C14_2 N1_2 C13_2 124.5(4) . . ?
C14_2 N1_2 C25_2 117.5(4) . . ?
C13_2 N1_2 C25_2 117.9(4) . . ?
C2_2 C1_2 C12_2 120.6(5) . . ?
C2_2 C1_2 C13_2 119.8(5) . . ?
C12_2 C1_2 C13_2 119.6(5) . . ?
C1_2 C2_2 C3_2 123.4(5) . . ?
C1_2 C2_2 H2_2 118.3 . . ?
C3_2 C2_2 H2_2 118.3 . . ?
C2_2 C3_2 C6_2 117.1(4) . . ?
C2_2 C3_2 C4_2 123.6(5) . . ?
C6_2 C3_2 C4_2 119.3(4) . . ?
C5_2 C4_2 C3_2 118.6(5) . . ?
C5_2 C4_2 C15_2 122.3(5) . . ?
C3_2 C4_2 C15_2 119.1(4) . . ?
C4_2 C5_2 C9_2 122.8(5) . 2_666 ?
C4_2 C5_2 H5_2 118.6 . . ?
C9_2 C5_2 H5_2 118.6 2_666 . ?
C8_2 C6_2 C7_2 119.7(4) 2_666 . ?
C8_2 C6_2 C3_2 120.2(5) 2_666 . ?
C7_2 C6_2 C3_2 120.1(4) . . ?
C8_2 C7_2 C6_2 120.1(4) . . ?
C8_2 C7_2 C12_2 119.1(4) . . ?
C6_2 C7_2 C12_2 120.8(4) . . ?
C9_2 C8_2 C6_2 120.5(5) . 2_666 ?
C9_2 C8_2 C7_2 119.3(4) . . ?
C6_2 C8_2 C7_2 120.2(4) 2_666 . ?
C8_2 C9_2 C10_2 119.7(5) . . ?
C8_2 C9_2 C5_2 118.5(4) . 2_666 ?
C10_2 C9_2 C5_2 121.8(5) . 2_666 ?
C11_2 C10_2 C9_2 121.6(5) . . ?
C11_2 C10_2 H10_2 119.2 . . ?
C9_2 C10_2 H10_2 119.2 . . ?
C10_2 C11_2 C12_2 119.7(5) . . ?
C10_2 C11_2 C14_2 119.6(5) . . ?
C12_2 C11_2 C14_2 120.7(5) . . ?
C11_2 C12_2 C1_2 121.4(5) . . ?
C11_2 C12_2 C7_2 120.7(5) . . ?
C1_2 C12_2 C7_2 117.9(4) . . ?
O1_2 C13_2 N1_2 119.6(5) . . ?
O1_2 C13_2 C1_2 123.4(5) . . ?
N1_2 C13_2 C1_2 117.0(4) . . ?
O2_2 C14_2 N1_2 119.8(5) . . ?
O2_2 C14_2 C11_2 123.4(5) . . ?
N1_2 C14_2 C11_2 116.8(5) . . ?
C4_2 C15_2 C16_2 114.3(4) . . ?
C4_2 C15_2 H15A_2 108.7 . . ?
C16_2 C15_2 H15A_2 108.7 . . ?
C4_2 C15_2 H15B_2 108.7 . . ?
C16_2 C15_2 H15B_2 108.7 . . ?
H15A_2 C15_2 H15B_2 107.6 . . ?
C17_2 C16_2 C15_2 113.1(5) . . ?
C17_2 C16_2 H16A_2 109.0 . . ?
C15_2 C16_2 H16A_2 109.0 . . ?
C17_2 C16_2 H16B_2 109.0 . . ?
C15_2 C16_2 H16B_2 109.0 . . ?
H16A_2 C16_2 H16B_2 107.8 . . ?
C16_2 C17_2 C18_2 109.2(5) . . ?
C16_2 C17_2 H17A_2 109.8 . . ?
C18_2 C17_2 H17A_2 109.8 . . ?
C16_2 C17_2 H17B_2 109.8 . . ?
C18_2 C17_2 H17B_2 109.8 . . ?
H17A_2 C17_2 H17B_2 108.3 . . ?
C19_2 C18_2 C17_2 114.7(5) . . ?
C19_2 C18_2 H18A_2 108.6 . . ?
C17_2 C18_2 H18A_2 108.6 . . ?
C19_2 C18_2 H18B_2 108.6 . . ?
C17_2 C18_2 H18B_2 108.6 . . ?
H18A_2 C18_2 H18B_2 107.6 . . ?
C18_2 C19_2 C20_2 113.7(6) . . ?
C18_2 C19_2 H19A_2 108.8 . . ?
C20_2 C19_2 H19A_2 108.8 . . ?
C18_2 C19_2 H19B_2 108.8 . . ?
C20_2 C19_2 H19B_2 108.8 . . ?
H19A_2 C19_2 H19B_2 107.7 . . ?
C21_2 C20_2 C19_2 117.3(6) . . ?
C21_2 C20_2 H20A_2 108.0 . . ?
C19_2 C20_2 H20A_2 108.0 . . ?
C21_2 C20_2 H20B_2 108.0 . . ?
C19_2 C20_2 H20B_2 108.0 . . ?
H20A_2 C20_2 H20B_2 107.2 . . ?
C20_2 C21_2 C22_2 116.1(7) . . ?
C20_2 C21_2 H21A_2 108.3 . . ?
C22_2 C21_2 H21A_2 108.3 . . ?
C20_2 C21_2 H21B_2 108.3 . . ?
C22_2 C21_2 H21B_2 108.3 . . ?
H21A_2 C21_2 H21B_2 107.4 . . ?
C23_2 C22_2 C21_2 118.0(8) . . ?
C23_2 C22_2 H22A_2 107.8 . . ?
C21_2 C22_2 H22A_2 107.8 . . ?
C23_2 C22_2 H22B_2 107.8 . . ?
C21_2 C22_2 H22B_2 107.8 . . ?
H22A_2 C22_2 H22B_2 107.1 . . ?
C22_2 C23_2 C24_2 117.3(10) . . ?
C22_2 C23_2 H23A_2 108.0 . . ?
C24_2 C23_2 H23A_2 108.0 . . ?
C22_2 C23_2 H23B_2 108.0 . . ?
C24_2 C23_2 H23B_2 108.0 . . ?
H23A_2 C23_2 H23B_2 107.2 . . ?
C23_2 C24_2 H24A_2 109.5 . . ?
C23_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C23_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C30_2 C25_2 C26_2 122.4(6) . . ?
C30_2 C25_2 N1_2 118.7(6) . . ?
C26_2 C25_2 N1_2 118.8(7) . . ?
C25_2 C26_2 C27_2 117.3(7) . . ?
C25_2 C26_2 C31_2 122.6(6) . . ?
C27_2 C26_2 C31_2 120.0(7) . . ?
C28_2 C27_2 C26_2 120.6(7) . . ?
C28_2 C27_2 H27_2 119.7 . . ?
C26_2 C27_2 H27_2 119.7 . . ?
C29_2 C28_2 C27_2 119.9(7) . . ?
C29_2 C28_2 H28_2 120.1 . . ?
C27_2 C28_2 H28_2 120.1 . . ?
C28_2 C29_2 C30_2 120.5(8) . . ?
C28_2 C29_2 H29_2 119.7 . . ?
C30_2 C29_2 H29_2 119.7 . . ?
C25_2 C30_2 C29_2 119.2(7) . . ?
C25_2 C30_2 C41A_2 115.5(11) . . ?
C29_2 C30_2 C41A_2 125.2(12) . . ?
C25_2 C30_2 C41_2 125.1(6) . . ?
C29_2 C30_2 C41_2 115.6(8) . . ?
C36_2 C31_2 C32_2 118.2(8) . . ?
C36_2 C31_2 C26_2 120.3(7) . . ?
C32_2 C31_2 C26_2 121.1(7) . . ?
C33_2 C32_2 C31_2 119.6(7) . . ?
C33_2 C32_2 H32_2 120.2 . . ?
C31_2 C32_2 H32_2 120.2 . . ?
C34_2 C33_2 C32_2 122.7(7) . . ?
C34_2 C33_2 H33_2 118.6 . . ?
C32_2 C33_2 H33_2 118.6 . . ?
C33_2 C34_2 C35_2 117.9(9) . . ?
C33_2 C34_2 C37_2 121.0(8) . . ?
C35_2 C34_2 C37_2 121.1(8) . . ?
C34_2 C35_2 C36_2 120.3(8) . . ?
C34_2 C35_2 H35_2 119.8 . . ?
C36_2 C35_2 H35_2 119.8 . . ?
C31_2 C36_2 C35_2 121.2(7) . . ?
C31_2 C36_2 H36_2 119.4 . . ?
C35_2 C36_2 H36_2 119.4 . . ?
C40_2 C37_2 C38_2 112.0(8) . . ?
C40_2 C37_2 C34_2 115.2(8) . . ?
C38_2 C37_2 C34_2 109.6(7) . . ?
C40_2 C37_2 C39_2 104.0(9) . . ?
C38_2 C37_2 C39_2 106.7(7) . . ?
C34_2 C37_2 C39_2 109.0(7) . . ?
C37_2 C38_2 H38A_2 109.5 . . ?
C37_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C37_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C37_2 C39_2 H39A_2 109.5 . . ?
C37_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C37_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C37_2 C40_2 H40A_2 109.5 . . ?
C37_2 C40_2 H40B_2 109.5 . . ?
H40A_2 C40_2 H40B_2 109.5 . . ?
C37_2 C40_2 H40C_2 109.5 . . ?
H40A_2 C40_2 H40C_2 109.5 . . ?
H40B_2 C40_2 H40C_2 109.5 . . ?
C42_2 C41_2 C46_2 120.0 . . ?
C42_2 C41_2 C30_2 117.1(6) . . ?
C46_2 C41_2 C30_2 122.8(6) . . ?
C41_2 C42_2 C43_2 120.0 . . ?
C41_2 C42_2 H42_2 120.0 . . ?
C43_2 C42_2 H42_2 120.0 . . ?
C44_2 C43_2 C42_2 120.0 . . ?
C44_2 C43_2 H43_2 120.0 . . ?
C42_2 C43_2 H43_2 120.0 . . ?
C45_2 C44_2 C43_2 120.0 . . ?
C45_2 C44_2 C47_2 122.3(8) . . ?
C43_2 C44_2 C47_2 117.6(8) . . ?
C44_2 C45_2 C46_2 120.0 . . ?
C44_2 C45_2 H45_2 120.0 . . ?
C46_2 C45_2 H45_2 120.0 . . ?
C45_2 C46_2 C41_2 120.0 . . ?
C45_2 C46_2 H46_2 120.0 . . ?
C41_2 C46_2 H46_2 120.0 . . ?
C49_2 C47_2 C50_2 113.0(13) . . ?
C49_2 C47_2 C44_2 117.3(11) . . ?
C50_2 C47_2 C44_2 107.7(13) . . ?
C49_2 C47_2 C48_2 107.5(13) . . ?
C50_2 C47_2 C48_2 103.1(13) . . ?
C44_2 C47_2 C48_2 107.0(12) . . ?
C47_2 C48_2 H48A_2 109.5 . . ?
C47_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
C47_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C47_2 C49_2 H49A_2 109.5 . . ?
C47_2 C49_2 H49B_2 109.5 . . ?
H49A_2 C49_2 H49B_2 109.5 . . ?
C47_2 C49_2 H49C_2 109.5 . . ?
H49A_2 C49_2 H49C_2 109.5 . . ?
H49B_2 C49_2 H49C_2 109.5 . . ?
C47_2 C50_2 H50A_2 109.5 . . ?
C47_2 C50_2 H50B_2 109.5 . . ?
H50A_2 C50_2 H50B_2 109.5 . . ?
C47_2 C50_2 H50C_2 109.5 . . ?
H50A_2 C50_2 H50C_2 109.5 . . ?
H50B_2 C50_2 H50C_2 109.5 . . ?
C42A_2 C41A_2 C46A_2 120.0 . . ?
C42A_2 C41A_2 C30_2 134.0(19) . . ?
C46A_2 C41A_2 C30_2 106.0(19) . . ?
C41A_2 C42A_2 C43A_2 120.0 . . ?
C41A_2 C42A_2 H42A_2 120.0 . . ?
C43A_2 C42A_2 H42A_2 120.0 . . ?
C44A_2 C43A_2 C42A_2 120.0 . . ?
C44A_2 C43A_2 H43A_2 120.0 . . ?
C42A_2 C43A_2 H43A_2 120.0 . . ?
C43A_2 C44A_2 C45A_2 120.0 . . ?
C43A_2 C44A_2 C47A_2 117.0(17) . . ?
C45A_2 C44A_2 C47A_2 122.9(17) . . ?
C46A_2 C45A_2 C44A_2 120.0 . . ?
C46A_2 C45A_2 H45A_2 120.0 . . ?
C44A_2 C45A_2 H45A_2 120.0 . . ?
C45A_2 C46A_2 C41A_2 120.0 . . ?
C45A_2 C46A_2 H46A_2 120.0 . . ?
C41A_2 C46A_2 H46A_2 120.0 . . ?
C49A_2 C47A_2 C44A_2 111.5(19) . . ?
C49A_2 C47A_2 C50A_2 106.4(18) . . ?
C44A_2 C47A_2 C50A_2 115(2) . . ?
C49A_2 C47A_2 C48A_2 109.2(18) . . ?
C44A_2 C47A_2 C48A_2 108(2) . . ?
C50A_2 C47A_2 C48A_2 106.6(18) . . ?
C47A_2 C48A_2 H48D_2 109.5 . . ?
C47A_2 C48A_2 H48E_2 109.5 . . ?
H48D_2 C48A_2 H48E_2 109.5 . . ?
C47A_2 C48A_2 H48F_2 109.5 . . ?
H48D_2 C48A_2 H48F_2 109.5 . . ?
H48E_2 C48A_2 H48F_2 109.5 . . ?
C47A_2 C49A_2 H49D_2 109.5 . . ?
C47A_2 C49A_2 H49E_2 109.5 . . ?
H49D_2 C49A_2 H49E_2 109.5 . . ?
C47A_2 C49A_2 H49F_2 109.5 . . ?
H49D_2 C49A_2 H49F_2 109.5 . . ?
H49E_2 C49A_2 H49F_2 109.5 . . ?
C47A_2 C50A_2 H50D_2 109.5 . . ?
C47A_2 C50A_2 H50E_2 109.5 . . ?
H50D_2 C50A_2 H50E_2 109.5 . . ?
C47A_2 C50A_2 H50F_2 109.5 . . ?
H50D_2 C50A_2 H50F_2 109.5 . . ?
H50E_2 C50A_2 H50F_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12_1 C1_1 C2_1 C3_1 -0.1(9) . . . . ?
C13_1 C1_1 C2_1 C3_1 -179.6(6) . . . . ?
C1_1 C2_1 C3_1 C6_1 -0.6(9) . . . . ?
C1_1 C2_1 C3_1 C4_1 -179.2(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 179.0(6) . . . . ?
C6_1 C3_1 C4_1 C5_1 0.4(9) . . . . ?
C2_1 C3_1 C4_1 C15_1 -2.3(10) . . . . ?
C6_1 C3_1 C4_1 C15_1 179.1(6) . . . . ?
C3_1 C4_1 C5_1 C9_1 -1.6(10) . . . 2_575 ?
C15_1 C4_1 C5_1 C9_1 179.7(6) . . . 2_575 ?
C2_1 C3_1 C6_1 C8_1 -179.8(6) . . . 2_575 ?
C4_1 C3_1 C6_1 C8_1 -1.1(9) . . . 2_575 ?
C2_1 C3_1 C6_1 C7_1 1.6(9) . . . . ?
C4_1 C3_1 C6_1 C7_1 -179.8(5) . . . . ?
C8_1 C6_1 C7_1 C12_1 179.5(6) 2_575 . . . ?
C3_1 C6_1 C7_1 C12_1 -1.8(9) . . . . ?
C8_1 C6_1 C7_1 C8_1 0.5(10) 2_575 . . . ?
C3_1 C6_1 C7_1 C8_1 179.2(6) . . . . ?
C6_1 C7_1 C8_1 C9_1 -178.3(6) . . . . ?
C12_1 C7_1 C8_1 C9_1 2.7(9) . . . . ?
C6_1 C7_1 C8_1 C6_1 -0.5(10) . . . 2_575 ?
C12_1 C7_1 C8_1 C6_1 -179.5(6) . . . 2_575 ?
C6_1 C8_1 C9_1 C10_1 -179.8(6) 2_575 . . . ?
C7_1 C8_1 C9_1 C10_1 -2.0(9) . . . . ?
C6_1 C8_1 C9_1 C5_1 4.2(9) 2_575 . . 2_575 ?
C7_1 C8_1 C9_1 C5_1 -178.0(5) . . . 2_575 ?
C8_1 C9_1 C10_1 C11_1 1.8(10) . . . . ?
C5_1 C9_1 C10_1 C11_1 177.7(6) 2_575 . . . ?
C9_1 C10_1 C11_1 C12_1 -2.2(10) . . . . ?
C9_1 C10_1 C11_1 C14_1 179.4(6) . . . . ?
C2_1 C1_1 C12_1 C7_1 -0.1(9) . . . . ?
C13_1 C1_1 C12_1 C7_1 179.4(6) . . . . ?
C2_1 C1_1 C12_1 C11_1 -176.9(6) . . . . ?
C13_1 C1_1 C12_1 C11_1 2.6(9) . . . . ?
C6_1 C7_1 C12_1 C1_1 1.1(9) . . . . ?
C8_1 C7_1 C12_1 C1_1 -179.9(5) . . . . ?
C6_1 C7_1 C12_1 C11_1 178.0(6) . . . . ?
C8_1 C7_1 C12_1 C11_1 -3.0(9) . . . . ?
C10_1 C11_1 C12_1 C1_1 179.6(6) . . . . ?
C14_1 C11_1 C12_1 C1_1 -1.9(9) . . . . ?
C10_1 C11_1 C12_1 C7_1 2.8(9) . . . . ?
C14_1 C11_1 C12_1 C7_1 -178.8(6) . . . . ?
C14_1 N1_1 C13_1 O1_1 178.6(6) . . . . ?
C25_1 N1_1 C13_1 O1_1 -4.2(9) . . . . ?
C14_1 N1_1 C13_1 C1_1 -0.6(9) . . . . ?
C25_1 N1_1 C13_1 C1_1 176.6(6) . . . . ?
C2_1 C1_1 C13_1 O1_1 -1.0(10) . . . . ?
C12_1 C1_1 C13_1 O1_1 179.5(6) . . . . ?
C2_1 C1_1 C13_1 N1_1 178.2(5) . . . . ?
C12_1 C1_1 C13_1 N1_1 -1.4(8) . . . . ?
C13_1 N1_1 C14_1 O2_1 179.6(6) . . . . ?
C25_1 N1_1 C14_1 O2_1 2.5(9) . . . . ?
C13_1 N1_1 C14_1 C11_1 1.2(9) . . . . ?
C25_1 N1_1 C14_1 C11_1 -175.8(6) . . . . ?
C10_1 C11_1 C14_1 O2_1 0.2(10) . . . . ?
C12_1 C11_1 C14_1 O2_1 -178.3(6) . . . . ?
C10_1 C11_1 C14_1 N1_1 178.5(6) . . . . ?
C12_1 C11_1 C14_1 N1_1 0.0(9) . . . . ?
C5_1 C4_1 C15_1 C16_1 1.9(10) . . . . ?
C3_1 C4_1 C15_1 C16_1 -176.7(6) . . . . ?
C4_1 C15_1 C16_1 C17_1 178.9(6) . . . . ?
C15_1 C16_1 C17_1 C18_1 -177.7(6) . . . . ?
C16_1 C17_1 C18_1 C19_1 179.8(8) . . . . ?
C16_1 C17_1 C18_1 C19A_1 176(2) . . . . ?
C17_1 C18_1 C19_1 C20_1 -178.6(9) . . . . ?
C18_1 C19_1 C20_1 C21_1 178.1(12) . . . . ?
C19_1 C20_1 C21_1 C22_1 173.6(17) . . . . ?
C20_1 C21_1 C22_1 C23_1 177(2) . . . . ?
C21_1 C22_1 C23_1 C24_1 -76(3) . . . . ?
C14_1 N1_1 C25_1 C30_1 -103.0(7) . . . . ?
C13_1 N1_1 C25_1 C30_1 79.6(7) . . . . ?
C14_1 N1_1 C25_1 C26_1 75.4(7) . . . . ?
C13_1 N1_1 C25_1 C26_1 -102.0(6) . . . . ?
C30_1 C25_1 C26_1 C27_1 -1.6(8) . . . . ?
N1_1 C25_1 C26_1 C27_1 -179.9(4) . . . . ?
C30_1 C25_1 C26_1 C31A_1 -177.7(13) . . . . ?
N1_1 C25_1 C26_1 C31A_1 4.0(14) . . . . ?
C30_1 C25_1 C26_1 C31_1 -178.5(8) . . . . ?
N1_1 C25_1 C26_1 C31_1 3.2(10) . . . . ?
C25_1 C26_1 C27_1 C28_1 -1.3(8) . . . . ?
C31A_1 C26_1 C27_1 C28_1 174.9(12) . . . . ?
C31_1 C26_1 C27_1 C28_1 175.4(8) . . . . ?
C26_1 C27_1 C28_1 C29_1 3.3(10) . . . . ?
C27_1 C28_1 C29_1 C30_1 -2.4(10) . . . . ?
C26_1 C25_1 C30_1 C29_1 2.6(9) . . . . ?
N1_1 C25_1 C30_1 C29_1 -179.2(5) . . . . ?
C26_1 C25_1 C30_1 C41_1 -175.9(6) . . . . ?
N1_1 C25_1 C30_1 C41_1 2.3(9) . . . . ?
C28_1 C29_1 C30_1 C25_1 -0.5(9) . . . . ?
C28_1 C29_1 C30_1 C41_1 178.0(6) . . . . ?
C25_1 C26_1 C31_1 C32_1 74.7(11) . . . . ?
C27_1 C26_1 C31_1 C32_1 -101.9(10) . . . . ?
C25_1 C26_1 C31_1 C36_1 -102.5(9) . . . . ?
C27_1 C26_1 C31_1 C36_1 80.9(9) . . . . ?
C36_1 C31_1 C32_1 C33_1 0.0 . . . . ?
C26_1 C31_1 C32_1 C33_1 -177.1(11) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.0 . . . . ?
C32_1 C33_1 C34_1 C35_1 0.0 . . . . ?
C32_1 C33_1 C34_1 C37_1 174.9(12) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.0 . . . . ?
C37_1 C34_1 C35_1 C36_1 -175.2(12) . . . . ?
C34_1 C35_1 C36_1 C31_1 0.0 . . . . ?
C32_1 C31_1 C36_1 C35_1 0.0 . . . . ?
C26_1 C31_1 C36_1 C35_1 177.2(11) . . . . ?
C33_1 C34_1 C37_1 C39_1 -123(2) . . . . ?
C35_1 C34_1 C37_1 C39_1 52(2) . . . . ?
C33_1 C34_1 C37_1 C40_1 113.1(18) . . . . ?
C35_1 C34_1 C37_1 C40_1 -71.9(18) . . . . ?
C33_1 C34_1 C37_1 C38_1 -0.1(18) . . . . ?
C35_1 C34_1 C37_1 C38_1 174.9(13) . . . . ?
C25_1 C30_1 C41_1 C42_1 -127.1(7) . . . . ?
C29_1 C30_1 C41_1 C42_1 54.4(9) . . . . ?
C25_1 C30_1 C41_1 C46_1 55.5(9) . . . . ?
C29_1 C30_1 C41_1 C46_1 -123.0(6) . . . . ?
C46_1 C41_1 C42_1 C43_1 1.2(10) . . . . ?
C30_1 C41_1 C42_1 C43_1 -176.3(7) . . . . ?
C41_1 C42_1 C43_1 C44_1 -1.3(12) . . . . ?
C42_1 C43_1 C44_1 C45_1 1.4(11) . . . . ?
C42_1 C43_1 C44_1 C47A_1 -178(2) . . . . ?
C42_1 C43_1 C44_1 C47_1 179.5(10) . . . . ?
C43_1 C44_1 C45_1 C46_1 -1.5(10) . . . . ?
C47A_1 C44_1 C45_1 C46_1 178(2) . . . . ?
C47_1 C44_1 C45_1 C46_1 -179.6(10) . . . . ?
C44_1 C45_1 C46_1 C41_1 1.5(10) . . . . ?
C42_1 C41_1 C46_1 C45_1 -1.3(9) . . . . ?
C30_1 C41_1 C46_1 C45_1 176.3(6) . . . . ?
C43_1 C44_1 C47_1 C48_1 179.6(12) . . . . ?
C45_1 C44_1 C47_1 C48_1 -2.2(19) . . . . ?
C43_1 C44_1 C47_1 C50_1 -60.3(19) . . . . ?
C45_1 C44_1 C47_1 C50_1 117.9(13) . . . . ?
C43_1 C44_1 C47_1 C49_1 58.9(12) . . . . ?
C45_1 C44_1 C47_1 C49_1 -122.9(11) . . . . ?
C17_1 C18_1 C19A_1 C20A_1 -118(5) . . . . ?
C18_1 C19A_1 C20A_1 C21A_1 167(4) . . . . ?
C19A_1 C20A_1 C21A_1 C22A_1 116(6) . . . . ?
C20A_1 C21A_1 C22A_1 C23A_1 83(4) . . . . ?
C21A_1 C22A_1 C23A_1 C24A_1 86(4) . . . . ?
C25_1 C26_1 C31A_1 C32A_1 59.8(18) . . . . ?
C27_1 C26_1 C31A_1 C32A_1 -116.1(15) . . . . ?
C25_1 C26_1 C31A_1 C36A_1 -118.5(12) . . . . ?
C27_1 C26_1 C31A_1 C36A_1 65.6(14) . . . . ?
C36A_1 C31A_1 C32A_1 C33A_1 0.0 . . . . ?
C26_1 C31A_1 C32A_1 C33A_1 -178.4(17) . . . . ?
C31A_1 C32A_1 C33A_1 C34A_1 0.0 . . . . ?
C32A_1 C33A_1 C34A_1 C35A_1 0.0 . . . . ?
C32A_1 C33A_1 C34A_1 C37A_1 -179.6(19) . . . . ?
C33A_1 C34A_1 C35A_1 C36A_1 0.0 . . . . ?
C37A_1 C34A_1 C35A_1 C36A_1 179.6(18) . . . . ?
C34A_1 C35A_1 C36A_1 C31A_1 0.0 . . . . ?
C32A_1 C31A_1 C36A_1 C35A_1 0.0 . . . . ?
C26_1 C31A_1 C36A_1 C35A_1 178.3(19) . . . . ?
C35A_1 C34A_1 C37A_1 C39A_1 -113(3) . . . . ?
C33A_1 C34A_1 C37A_1 C39A_1 66(3) . . . . ?
C35A_1 C34A_1 C37A_1 C40A_1 11(3) . . . . ?
C33A_1 C34A_1 C37A_1 C40A_1 -170(3) . . . . ?
C35A_1 C34A_1 C37A_1 C38A_1 122(3) . . . . ?
C33A_1 C34A_1 C37A_1 C38A_1 -58(3) . . . . ?
C43_1 C44_1 C47A_1 C48A_1 120(3) . . . . ?
C45_1 C44_1 C47A_1 C48A_1 -59(4) . . . . ?
C43_1 C44_1 C47A_1 C50A_1 5(3) . . . . ?
C45_1 C44_1 C47A_1 C50A_1 -175(3) . . . . ?
C43_1 C44_1 C47A_1 C49A_1 -120(3) . . . . ?
C45_1 C44_1 C47A_1 C49A_1 60(3) . . . . ?
C12_2 C1_2 C2_2 C3_2 1.1(9) . . . . ?
C13_2 C1_2 C2_2 C3_2 179.0(6) . . . . ?
C1_2 C2_2 C3_2 C6_2 -0.9(9) . . . . ?
C1_2 C2_2 C3_2 C4_2 180.0(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 -178.9(6) . . . . ?
C6_2 C3_2 C4_2 C5_2 1.9(8) . . . . ?
C2_2 C3_2 C4_2 C15_2 0.6(8) . . . . ?
C6_2 C3_2 C4_2 C15_2 -178.6(5) . . . . ?
C3_2 C4_2 C5_2 C9_2 -2.8(9) . . . 2_666 ?
C15_2 C4_2 C5_2 C9_2 177.7(5) . . . 2_666 ?
C2_2 C3_2 C6_2 C8_2 -179.8(5) . . . 2_666 ?
C4_2 C3_2 C6_2 C8_2 -0.6(8) . . . 2_666 ?
C2_2 C3_2 C6_2 C7_2 0.5(8) . . . . ?
C4_2 C3_2 C6_2 C7_2 179.7(5) . . . . ?
C8_2 C6_2 C7_2 C8_2 -0.2(8) 2_666 . . . ?
C3_2 C6_2 C7_2 C8_2 179.5(5) . . . . ?
C8_2 C6_2 C7_2 C12_2 179.9(5) 2_666 . . . ?
C3_2 C6_2 C7_2 C12_2 -0.4(8) . . . . ?
C6_2 C7_2 C8_2 C9_2 179.8(5) . . . . ?
C12_2 C7_2 C8_2 C9_2 -0.4(8) . . . . ?
C6_2 C7_2 C8_2 C6_2 0.2(8) . . . 2_666 ?
C12_2 C7_2 C8_2 C6_2 -179.9(5) . . . 2_666 ?
C6_2 C8_2 C9_2 C10_2 179.2(5) 2_666 . . . ?
C7_2 C8_2 C9_2 C10_2 -0.3(8) . . . . ?
C6_2 C8_2 C9_2 C5_2 0.8(8) 2_666 . . 2_666 ?
C7_2 C8_2 C9_2 C5_2 -178.8(5) . . . 2_666 ?
C8_2 C9_2 C10_2 C11_2 0.7(9) . . . . ?
C5_2 C9_2 C10_2 C11_2 179.1(5) 2_666 . . . ?
C9_2 C10_2 C11_2 C12_2 -0.3(9) . . . . ?
C9_2 C10_2 C11_2 C14_2 179.1(6) . . . . ?
C10_2 C11_2 C12_2 C1_2 179.7(5) . . . . ?
C14_2 C11_2 C12_2 C1_2 0.2(9) . . . . ?
C10_2 C11_2 C12_2 C7_2 -0.4(9) . . . . ?
C14_2 C11_2 C12_2 C7_2 -179.9(5) . . . . ?
C2_2 C1_2 C12_2 C11_2 179.1(5) . . . . ?
C13_2 C1_2 C12_2 C11_2 1.2(9) . . . . ?
C2_2 C1_2 C12_2 C7_2 -0.9(8) . . . . ?
C13_2 C1_2 C12_2 C7_2 -178.8(5) . . . . ?
C8_2 C7_2 C12_2 C11_2 0.8(8) . . . . ?
C6_2 C7_2 C12_2 C11_2 -179.4(5) . . . . ?
C8_2 C7_2 C12_2 C1_2 -179.3(5) . . . . ?
C6_2 C7_2 C12_2 C1_2 0.5(8) . . . . ?
C14_2 N1_2 C13_2 O1_2 178.4(6) . . . . ?
C25_2 N1_2 C13_2 O1_2 2.5(9) . . . . ?
C14_2 N1_2 C13_2 C1_2 0.0(9) . . . . ?
C25_2 N1_2 C13_2 C1_2 -175.9(6) . . . . ?
C2_2 C1_2 C13_2 O1_2 2.5(9) . . . . ?
C12_2 C1_2 C13_2 O1_2 -179.6(6) . . . . ?
C2_2 C1_2 C13_2 N1_2 -179.2(5) . . . . ?
C12_2 C1_2 C13_2 N1_2 -1.3(8) . . . . ?
C13_2 N1_2 C14_2 O2_2 -179.6(6) . . . . ?
C25_2 N1_2 C14_2 O2_2 -3.6(10) . . . . ?
C13_2 N1_2 C14_2 C11_2 1.3(9) . . . . ?
C25_2 N1_2 C14_2 C11_2 177.2(6) . . . . ?
C10_2 C11_2 C14_2 O2_2 0.0(10) . . . . ?
C12_2 C11_2 C14_2 O2_2 179.5(6) . . . . ?
C10_2 C11_2 C14_2 N1_2 179.1(5) . . . . ?
C12_2 C11_2 C14_2 N1_2 -1.4(9) . . . . ?
C5_2 C4_2 C15_2 C16_2 -4.8(8) . . . . ?
C3_2 C4_2 C15_2 C16_2 175.7(5) . . . . ?
C4_2 C15_2 C16_2 C17_2 180.0(5) . . . . ?
C15_2 C16_2 C17_2 C18_2 179.8(5) . . . . ?
C16_2 C17_2 C18_2 C19_2 -176.8(5) . . . . ?
C17_2 C18_2 C19_2 C20_2 179.2(6) . . . . ?
C18_2 C19_2 C20_2 C21_2 176.8(6) . . . . ?
C19_2 C20_2 C21_2 C22_2 177.2(6) . . . . ?
C20_2 C21_2 C22_2 C23_2 179.3(7) . . . . ?
C21_2 C22_2 C23_2 C24_2 -178.0(7) . . . . ?
C14_2 N1_2 C25_2 C30_2 -75.5(7) . . . . ?
C13_2 N1_2 C25_2 C30_2 100.7(7) . . . . ?
C14_2 N1_2 C25_2 C26_2 105.7(6) . . . . ?
C13_2 N1_2 C25_2 C26_2 -78.1(7) . . . . ?
C30_2 C25_2 C26_2 C27_2 -1.0(8) . . . . ?
N1_2 C25_2 C26_2 C27_2 177.7(4) . . . . ?
C30_2 C25_2 C26_2 C31_2 176.2(5) . . . . ?
N1_2 C25_2 C26_2 C31_2 -5.1(8) . . . . ?
C25_2 C26_2 C27_2 C28_2 1.0(8) . . . . ?
C31_2 C26_2 C27_2 C28_2 -176.3(5) . . . . ?
C26_2 C27_2 C28_2 C29_2 0.6(9) . . . . ?
C27_2 C28_2 C29_2 C30_2 -2.1(9) . . . . ?
C26_2 C25_2 C30_2 C29_2 -0.4(8) . . . . ?
N1_2 C25_2 C30_2 C29_2 -179.2(5) . . . . ?
C26_2 C25_2 C30_2 C41A_2 -176.8(13) . . . . ?
N1_2 C25_2 C30_2 C41A_2 4.5(14) . . . . ?
C26_2 C25_2 C30_2 C41_2 176.9(6) . . . . ?
N1_2 C25_2 C30_2 C41_2 -1.8(9) . . . . ?
C28_2 C29_2 C30_2 C25_2 2.0(8) . . . . ?
C28_2 C29_2 C30_2 C41A_2 178.0(14) . . . . ?
C28_2 C29_2 C30_2 C41_2 -175.6(6) . . . . ?
C25_2 C26_2 C31_2 C36_2 131.1(6) . . . . ?
C27_2 C26_2 C31_2 C36_2 -51.7(8) . . . . ?
C25_2 C26_2 C31_2 C32_2 -55.7(8) . . . . ?
C27_2 C26_2 C31_2 C32_2 121.4(6) . . . . ?
C36_2 C31_2 C32_2 C33_2 2.1(8) . . . . ?
C26_2 C31_2 C32_2 C33_2 -171.2(5) . . . . ?
C31_2 C32_2 C33_2 C34_2 -1.5(9) . . . . ?
C32_2 C33_2 C34_2 C35_2 0.2(9) . . . . ?
C32_2 C33_2 C34_2 C37_2 178.3(6) . . . . ?
C33_2 C34_2 C35_2 C36_2 0.4(10) . . . . ?
C37_2 C34_2 C35_2 C36_2 -177.6(6) . . . . ?
C32_2 C31_2 C36_2 C35_2 -1.5(9) . . . . ?
C26_2 C31_2 C36_2 C35_2 171.8(6) . . . . ?
C34_2 C35_2 C36_2 C31_2 0.2(10) . . . . ?
C33_2 C34_2 C37_2 C40_2 -171.5(7) . . . . ?
C35_2 C34_2 C37_2 C40_2 6.5(10) . . . . ?
C33_2 C34_2 C37_2 C38_2 61.2(9) . . . . ?
C35_2 C34_2 C37_2 C38_2 -120.8(8) . . . . ?
C33_2 C34_2 C37_2 C39_2 -55.2(9) . . . . ?
C35_2 C34_2 C37_2 C39_2 122.8(8) . . . . ?
C25_2 C30_2 C41_2 C42_2 -62.3(8) . . . . ?
C29_2 C30_2 C41_2 C42_2 115.1(6) . . . . ?
C25_2 C30_2 C41_2 C46_2 118.9(7) . . . . ?
C29_2 C30_2 C41_2 C46_2 -63.6(8) . . . . ?
C46_2 C41_2 C42_2 C43_2 0.0 . . . . ?
C30_2 C41_2 C42_2 C43_2 -178.7(8) . . . . ?
C41_2 C42_2 C43_2 C44_2 0.0 . . . . ?
C42_2 C43_2 C44_2 C45_2 0.0 . . . . ?
C42_2 C43_2 C44_2 C47_2 175.3(11) . . . . ?
C43_2 C44_2 C45_2 C46_2 0.0 . . . . ?
C47_2 C44_2 C45_2 C46_2 -175.0(12) . . . . ?
C44_2 C45_2 C46_2 C41_2 0.0 . . . . ?
C42_2 C41_2 C46_2 C45_2 0.0 . . . . ?
C30_2 C41_2 C46_2 C45_2 178.7(8) . . . . ?
C45_2 C44_2 C47_2 C49_2 -170.9(12) . . . . ?
C43_2 C44_2 C47_2 C49_2 14.0(18) . . . . ?
C45_2 C44_2 C47_2 C50_2 -42.0(14) . . . . ?
C43_2 C44_2 C47_2 C50_2 142.9(11) . . . . ?
C45_2 C44_2 C47_2 C48_2 68.3(14) . . . . ?
C43_2 C44_2 C47_2 C48_2 -106.8(12) . . . . ?
C25_2 C30_2 C41A_2 C42A_2 -69.6(18) . . . . ?
C29_2 C30_2 C41A_2 C42A_2 114.3(18) . . . . ?
C25_2 C30_2 C41A_2 C46A_2 110.1(11) . . . . ?
C29_2 C30_2 C41A_2 C46A_2 -66.0(15) . . . . ?
C46A_2 C41A_2 C42A_2 C43A_2 0.0 . . . . ?
C30_2 C41A_2 C42A_2 C43A_2 180(2) . . . . ?
C41A_2 C42A_2 C43A_2 C44A_2 0.0 . . . . ?
C42A_2 C43A_2 C44A_2 C45A_2 0.0 . . . . ?
C42A_2 C43A_2 C44A_2 C47A_2 -176.6(16) . . . . ?
C43A_2 C44A_2 C45A_2 C46A_2 0.0 . . . . ?
C47A_2 C44A_2 C45A_2 C46A_2 176.4(17) . . . . ?
C44A_2 C45A_2 C46A_2 C41A_2 0.0 . . . . ?
C42A_2 C41A_2 C46A_2 C45A_2 0.0 . . . . ?
C30_2 C41A_2 C46A_2 C45A_2 -179.8(16) . . . . ?
C43A_2 C44A_2 C47A_2 C49A_2 74(2) . . . . ?
C45A_2 C44A_2 C47A_2 C49A_2 -103(2) . . . . ?
C43A_2 C44A_2 C47A_2 C50A_2 -165(2) . . . . ?
C45A_2 C44A_2 C47A_2 C50A_2 18(2) . . . . ?
C43A_2 C44A_2 C47A_2 C48A_2 -46(2) . . . . ?
C45A_2 C44A_2 C47A_2 C48A_2 137(2) . . . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_1177_CDI_I
_database_code_depnum_ccdc_archive 'CCDC 2540049'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H106 N2 O4, 4(C12 H7 I2 N), 2(C H Cl3)'
_chemical_formula_sum            'C150 H136 Cl6 I8 N6 O4'
_chemical_formula_weight         3314.54

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9797(14)
_cell_length_b                   15.8387(17)
_cell_length_c                   19.038(2)
_cell_angle_alpha                77.575(6)
_cell_angle_beta                 78.866(10)
_cell_angle_gamma                89.072(4)
_cell_volume                     3460.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9660
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      72.22

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    15.574
_shelx_estimated_absorpt_T_min   0.267
_shelx_estimated_absorpt_T_max   0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4818
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87563
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         72.289
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13630
_reflns_number_gt                12451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+4.8234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13630
_refine_ls_number_parameters     828
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2384(2) 0.17042(15) 0.79793(12) 0.0201(4) Uani 1 1 d . . . . .
O1 O 0.07571(17) 0.13369(14) 0.88330(10) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.39715(17) 0.20423(14) 0.71072(10) 0.0269(4) Uani 1 1 d . . . . .
C1 C 0.1787(2) 0.12890(18) 0.86762(15) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.3559(2) 0.16998(17) 0.77371(15) 0.0219(5) Uani 1 1 d . . . . .
C3 C 0.4244(2) 0.12805(17) 0.82808(14) 0.0205(5) Uani 1 1 d . . . . .
C4 C 0.5406(2) 0.13235(18) 0.80917(14) 0.0222(5) Uani 1 1 d . . . . .
H4 H 0.575651 0.161709 0.761185 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6103(2) 0.09407(18) 0.85936(14) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.5554(2) 0.04700(17) 0.92955(14) 0.0199(5) Uani 1 1 d . . . . .
C7 C 0.4346(2) 0.04189(16) 0.94861(14) 0.0185(5) Uani 1 1 d . . . . .
C8 C 0.3687(2) 0.08374(17) 0.89840(14) 0.0191(5) Uani 1 1 d . . . . .
C9 C 0.7323(2) 0.10124(19) 0.84203(15) 0.0233(6) Uani 1 1 d . . . . .
C10 C 0.7935(2) 0.05992(19) 0.89278(15) 0.0243(6) Uani 1 1 d . . . . .
H10 H 0.874197 0.064930 0.881046 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7403(2) 0.00981(18) 0.96240(15) 0.0218(5) Uani 1 1 d . . . . .
C12 C 0.6208(2) 0.00491(17) 0.98103(14) 0.0196(5) Uani 1 1 d . . . . .
C13 C 0.8052(2) -0.03430(18) 1.01343(15) 0.0226(5) Uani 1 1 d . . . . .
H13 H 0.885983 -0.031743 1.000778 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7520(2) -0.08072(18) 1.08109(14) 0.0212(5) Uani 1 1 d . . . . .
C15 C 0.1735(2) 0.22111(18) 0.74749(14) 0.0210(5) Uani 1 1 d . . . . .
C16 C 0.1676(2) 0.31056(18) 0.74348(14) 0.0212(5) Uani 1 1 d . . . . .
C17 C 0.1070(2) 0.35974(18) 0.69423(15) 0.0219(5) Uani 1 1 d . . . . .
H17 H 0.100238 0.420060 0.691972 0.026 Uiso 1 1 calc R U . . .
C18 C 0.0564(2) 0.32195(19) 0.64842(15) 0.0237(6) Uani 1 1 d . . . . .
H18 H 0.014468 0.356018 0.615529 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0675(2) 0.23397(19) 0.65105(15) 0.0238(6) Uani 1 1 d . . . . .
H19 H 0.034737 0.208488 0.618662 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1259(2) 0.18235(18) 0.70048(14) 0.0208(5) Uani 1 1 d . . . . .
C21 C 0.2298(2) 0.35805(18) 0.78477(15) 0.0233(6) Uani 1 1 d . . . . .
C22 C 0.3095(3) 0.4198(2) 0.74440(18) 0.0400(8) Uani 1 1 d . . . . .
H22 H 0.328942 0.425659 0.692761 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3624(3) 0.4740(2) 0.77735(18) 0.0407(8) Uani 1 1 d . . . . .
H23 H 0.418011 0.515597 0.747893 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3354(3) 0.4684(2) 0.85256(16) 0.0271(6) Uani 1 1 d . . . . .
C25 C 0.2572(3) 0.4038(2) 0.89310(16) 0.0311(6) Uani 1 1 d . . . . .
H25 H 0.238775 0.396953 0.944867 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2046(3) 0.3486(2) 0.86040(16) 0.0299(6) Uani 1 1 d . . . . .
H26 H 0.151920 0.304770 0.889758 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3893(3) 0.5349(2) 0.88503(17) 0.0305(6) Uani 1 1 d . . . . .
C28 C 0.3513(4) 0.6254(2) 0.8519(2) 0.0436(8) Uani 1 1 d . . . . .
H28A H 0.379164 0.638617 0.798704 0.065 Uiso 1 1 calc R U . . .
H28B H 0.382549 0.668338 0.873479 0.065 Uiso 1 1 calc R U . . .
H28C H 0.268037 0.626862 0.862291 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3508(3) 0.5188(2) 0.96831(18) 0.0376(7) Uani 1 1 d . . . . .
H29A H 0.267731 0.522148 0.980552 0.056 Uiso 1 1 calc R U . . .
H29B H 0.385906 0.562662 0.986979 0.056 Uiso 1 1 calc R U . . .
H29C H 0.373886 0.461224 0.990749 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5190(3) 0.5318(2) 0.86657(19) 0.0368(7) Uani 1 1 d . . . . .
H30A H 0.543395 0.474365 0.888385 0.055 Uiso 1 1 calc R U . . .
H30B H 0.552245 0.575629 0.886245 0.055 Uiso 1 1 calc R U . . .
H30C H 0.544507 0.543309 0.813219 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1396(2) 0.08956(18) 0.69721(15) 0.0223(5) Uani 1 1 d . . . . .
C32 C 0.0928(2) 0.02190(19) 0.75467(15) 0.0249(6) Uani 1 1 d . . . . .
H32 H 0.055938 0.033816 0.800225 0.030 Uiso 1 1 calc R U . . .
C33 C 0.0996(3) -0.06332(19) 0.74574(16) 0.0275(6) Uani 1 1 d . . . . .
H33 H 0.065410 -0.108406 0.785244 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1551(3) -0.08423(19) 0.68039(16) 0.0266(6) Uani 1 1 d . . . . .
C35 C 0.2022(3) -0.0163(2) 0.62348(16) 0.0276(6) Uani 1 1 d . . . . .
H35 H 0.240294 -0.028393 0.578270 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1946(3) 0.06925(19) 0.63129(15) 0.0255(6) Uani 1 1 d . . . . .
H36 H 0.227245 0.114377 0.591334 0.031 Uiso 1 1 calc R U . . .
C37 C 0.1582(3) -0.1786(2) 0.67243(17) 0.0327(7) Uani 1 1 d . . . . .
C38 C 0.0385(4) -0.2082(3) 0.6707(3) 0.0514(10) Uani 1 1 d . . . . .
H38A H -0.013182 -0.202704 0.716011 0.077 Uiso 1 1 calc R U . . .
H38B H 0.039320 -0.268712 0.666245 0.077 Uiso 1 1 calc R U . . .
H38C H 0.012383 -0.172107 0.628561 0.077 Uiso 1 1 calc R U . . .
C39 C 0.1995(4) -0.2362(2) 0.7377(2) 0.0480(10) Uani 1 1 d . . . . .
H39A H 0.276874 -0.217852 0.738572 0.072 Uiso 1 1 calc R U . . .
H39B H 0.199536 -0.296551 0.732743 0.072 Uiso 1 1 calc R U . . .
H39C H 0.148573 -0.231045 0.783379 0.072 Uiso 1 1 calc R U . . .
C40 C 0.2376(4) -0.1890(3) 0.6019(2) 0.0497(10) Uani 1 1 d . . . . .
H40A H 0.207718 -0.157544 0.559517 0.075 Uiso 1 1 calc R U . . .
H40B H 0.242625 -0.250449 0.600506 0.075 Uiso 1 1 calc R U . . .
H40C H 0.313506 -0.165627 0.600400 0.075 Uiso 1 1 calc R U . . .
C41 C 0.7924(2) 0.15663(19) 0.77032(15) 0.0254(6) Uani 1 1 d . . . . .
H41A H 0.761046 0.142044 0.729846 0.030 Uiso 1 1 calc R U . . .
H41B H 0.874210 0.142829 0.762604 0.030 Uiso 1 1 calc R U . . .
C42 C 0.7808(3) 0.2542(2) 0.76706(16) 0.0277(6) Uani 1 1 d . . . . .
H42A H 0.815379 0.286052 0.717055 0.033 Uiso 1 1 calc R U . . .
H42B H 0.698965 0.267546 0.775876 0.033 Uiso 1 1 calc R U . . .
C43 C 0.8364(3) 0.2867(2) 0.82213(17) 0.0312(6) Uani 1 1 d . . . . .
H43A H 0.917238 0.270397 0.815736 0.037 Uiso 1 1 calc R U . . .
H43B H 0.798145 0.258564 0.872461 0.037 Uiso 1 1 calc R U . . .
C44 C 0.8294(3) 0.3849(2) 0.81283(18) 0.0335(7) Uani 1 1 d . . . . .
H44A H 0.861796 0.412320 0.761193 0.040 Uiso 1 1 calc R U . . .
H44B H 0.748334 0.400209 0.822715 0.040 Uiso 1 1 calc R U . . .
C45 C 0.8914(3) 0.4221(2) 0.8625(2) 0.0405(8) Uani 1 1 d . . . . .
H45A H 0.973167 0.408923 0.851432 0.049 Uiso 1 1 calc R U . . .
H45B H 0.860983 0.393485 0.914170 0.049 Uiso 1 1 calc R U . . .
C46 C 0.8797(4) 0.5200(3) 0.8540(2) 0.0449(9) Uani 1 1 d . . . . .
H46A H 0.905306 0.548393 0.801774 0.054 Uiso 1 1 calc R U . . .
H46B H 0.798330 0.532899 0.868334 0.054 Uiso 1 1 calc R U . . .
C47 C 0.9478(4) 0.5582(3) 0.9000(2) 0.0517(10) Uani 1 1 d . . . . .
H47A H 1.029937 0.552873 0.880796 0.062 Uiso 1 1 calc R U . . .
H47B H 0.930469 0.523995 0.951030 0.062 Uiso 1 1 calc R U . . .
C48 C 0.9235(4) 0.6529(3) 0.9005(2) 0.0558(11) Uani 1 1 d . . . . .
H48A H 0.841268 0.658314 0.919261 0.067 Uiso 1 1 calc R U . . .
H48B H 0.941544 0.687200 0.849482 0.067 Uiso 1 1 calc R U . . .
C49 C 0.9918(5) 0.6908(3) 0.9475(3) 0.0689(15) Uani 1 1 d . . . . .
H49A H 0.979946 0.653163 0.997231 0.083 Uiso 1 1 calc R U . . .
H49B H 1.073819 0.691153 0.925691 0.083 Uiso 1 1 calc R U . . .
C50 C 0.9580(7) 0.7825(3) 0.9538(3) 0.089(2) Uani 1 1 d . . . . .
H50A H 0.960594 0.818608 0.904711 0.133 Uiso 1 1 calc R U . . .
H50B H 1.010960 0.806649 0.978119 0.133 Uiso 1 1 calc R U . . .
H50C H 0.880587 0.781321 0.982650 0.133 Uiso 1 1 calc R U . . .
C1A C 0.3767(5) 0.2310(3) 0.4025(3) 0.0428(11) Uani 0.762(3) 1 d D U P A 1
H1A H 0.388939 0.281497 0.424095 0.051 Uiso 0.762(3) 1 calc R U P A 1
Cl1A Cl 0.2317(2) 0.2191(2) 0.4065(2) 0.0786(9) Uani 0.762(3) 1 d D U P A 1
Cl2A Cl 0.45345(17) 0.25208(11) 0.31137(9) 0.0666(5) Uani 0.762(3) 1 d D U P A
1
Cl3A Cl 0.42901(12) 0.13920(9) 0.45428(8) 0.0561(4) Uani 0.762(3) 1 d D U P A 1
C1B C 0.3061(15) 0.2677(13) 0.3617(8) 0.078(6) Uani 0.238(3) 1 d D U P A 2
H1B H 0.295297 0.324607 0.376564 0.093 Uiso 0.238(3) 1 calc R U P A 2
Cl1B Cl 0.2175(11) 0.1927(8) 0.4264(6) 0.095(4) Uani 0.238(3) 1 d D U P A 2
Cl2B Cl 0.2722(7) 0.2804(4) 0.2755(4) 0.091(2) Uani 0.238(3) 1 d D U P A 2
Cl3B Cl 0.4467(8) 0.2393(8) 0.3628(7) 0.130(4) Uani 0.238(3) 1 d D U P A 2
I1_1 I 0.30499(2) 0.52761(2) 0.35114(2) 0.02761(5) Uani 1 1 d . . . . .
I2_1 I 1.01968(2) 0.42428(2) 0.41246(2) 0.02708(5) Uani 1 1 d . . . . .
N1_1 N 0.5387(2) 0.28461(17) 0.57827(13) 0.0261(5) Uani 1 1 d . . . . .
H1_1 H 0.513747 0.245004 0.618227 0.031 Uiso 1 1 calc R U . . .
C1_1 C 0.4710(3) 0.33700(18) 0.53710(15) 0.0234(6) Uani 1 1 d . . . . .
C2_1 C 0.3528(3) 0.3416(2) 0.54796(16) 0.0261(6) Uani 1 1 d . . . . .
H2_1 H 0.305833 0.306925 0.589824 0.031 Uiso 1 1 calc R U . . .
C3_1 C 0.3059(2) 0.39833(19) 0.49589(16) 0.0254(6) Uani 1 1 d . . . . .
H3_1 H 0.225612 0.403225 0.502164 0.030 Uiso 1 1 calc R U . . .
C4_1 C 0.3764(2) 0.44856(18) 0.43394(15) 0.0220(5) Uani 1 1 d . . . . .
C5_1 C 0.4933(2) 0.44668(18) 0.42364(15) 0.0219(5) Uani 1 1 d . . . . .
H5_1 H 0.539706 0.482452 0.382118 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.5417(2) 0.39026(18) 0.47640(15) 0.0219(5) Uani 1 1 d . . . . .
C7_1 C 0.6572(2) 0.37081(18) 0.48358(15) 0.0219(5) Uani 1 1 d . . . . .
C8_1 C 0.7622(2) 0.40605(18) 0.44400(15) 0.0223(5) Uani 1 1 d . . . . .
H8_1 H 0.767274 0.452478 0.402463 0.027 Uiso 1 1 calc R U . . .
C9_1 C 0.8591(2) 0.37124(18) 0.46714(15) 0.0232(5) Uani 1 1 d . . . . .
C10_1 C 0.8528(3) 0.30191(19) 0.52814(16) 0.0256(6) Uani 1 1 d . . . . .
H10_1 H 0.920921 0.278121 0.541632 0.031 Uiso 1 1 calc R U . . .
C11_1 C 0.7492(3) 0.26822(19) 0.56844(15) 0.0267(6) Uani 1 1 d . . . . .
H11_1 H 0.744766 0.221677 0.609841 0.032 Uiso 1 1 calc R U . . .
C12_1 C 0.6509(3) 0.30402(18) 0.54705(15) 0.0239(6) Uani 1 1 d . . . . .
I1_2 I 0.88866(2) 1.03239(2) 0.58835(2) 0.03693(6) Uani 1 1 d . . . . .
I2_2 I 0.52404(2) 0.73225(2) 1.02503(2) 0.04325(7) Uani 1 1 d . . . . .
N1_2 N 0.3853(2) 0.96753(17) 0.75050(14) 0.0302(5) Uani 1 1 d . . . . .
H1_2 H 0.319787 0.985093 0.739034 0.036 Uiso 1 1 calc R U . . .
C1_2 C 0.4909(3) 0.9897(2) 0.70659(17) 0.0292(6) Uani 1 1 d . . . . .
C2_2 C 0.5186(3) 1.0429(2) 0.63672(17) 0.0310(6) Uani 1 1 d . . . . .
H2_2 H 0.461055 1.069757 0.612274 0.037 Uiso 1 1 calc R U . . .
C3_2 C 0.6323(3) 1.0553(2) 0.60415(18) 0.0324(7) Uani 1 1 d . . . . .
H3_2 H 0.653722 1.091467 0.556691 0.039 Uiso 1 1 calc R U . . .
C4_2 C 0.7166(3) 1.0148(2) 0.64091(18) 0.0307(6) Uani 1 1 d . . . . .
C5_2 C 0.6894(3) 0.9624(2) 0.71056(18) 0.0318(7) Uani 1 1 d . . . . .
H5_2 H 0.747301 0.935772 0.734831 0.038 Uiso 1 1 calc R U . . .
C6_2 C 0.5758(3) 0.94988(19) 0.74387(17) 0.0290(6) Uani 1 1 d . . . . .
C7_2 C 0.5166(3) 0.9014(2) 0.81368(17) 0.0303(6) Uani 1 1 d . . . . .
C8_2 C 0.5530(3) 0.8493(2) 0.87478(18) 0.0341(7) Uani 1 1 d . . . . .
H8_2 H 0.631532 0.840143 0.874782 0.041 Uiso 1 1 calc R U . . .
C9_2 C 0.4716(3) 0.8123(2) 0.93396(18) 0.0348(7) Uani 1 1 d . . . . .
C10_2 C 0.3553(3) 0.8240(2) 0.93592(18) 0.0358(7) Uani 1 1 d . . . . .
H10_2 H 0.301739 0.796965 0.978157 0.043 Uiso 1 1 calc R U . . .
C11_2 C 0.3175(3) 0.8748(2) 0.87658(18) 0.0344(7) Uani 1 1 d . . . . .
H11_2 H 0.238650 0.883300 0.877261 0.041 Uiso 1 1 calc R U . . .
C12_2 C 0.3992(3) 0.9127(2) 0.81606(17) 0.0298(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.394(4) . ?
N1 C1 1.406(3) . ?
N1 C15 1.452(3) . ?
O1 C1 1.217(4) . ?
O2 C2 1.215(3) . ?
C1 C14 1.482(4) 2_657 ?
C2 C3 1.483(4) . ?
C3 C4 1.368(4) . ?
C3 C8 1.413(4) . ?
C4 C5 1.422(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.422(4) . ?
C5 C9 1.435(4) . ?
C6 C12 1.421(4) . ?
C6 C7 1.422(4) . ?
C7 C8 1.407(4) . ?
C7 C12 1.425(4) 2_657 ?
C8 C14 1.422(4) 2_657 ?
C9 C10 1.373(4) . ?
C9 C41 1.509(4) . ?
C10 C11 1.425(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(4) . ?
C11 C13 1.421(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C15 C20 1.396(4) . ?
C15 C16 1.404(4) . ?
C16 C17 1.394(4) . ?
C16 C21 1.495(4) . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 C31 1.490(4) . ?
C21 C22 1.372(5) . ?
C21 C26 1.388(4) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 C27 1.537(4) . ?
C25 C26 1.398(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.527(5) . ?
C27 C29 1.529(4) . ?
C27 C28 1.536(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.392(4) . ?
C31 C36 1.400(4) . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 C37 1.534(4) . ?
C35 C36 1.394(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.525(5) . ?
C37 C40 1.527(5) . ?
C37 C39 1.535(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.538(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.524(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.528(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.524(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.531(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.522(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.525(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.537(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.525(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C1A Cl1A 1.736(6) . ?
C1A Cl3A 1.753(6) . ?
C1A Cl2A 1.763(5) . ?
C1A H1A 1.0000 . ?
C1B Cl1B 1.721(15) . ?
C1B Cl2B 1.735(16) . ?
C1B Cl3B 1.739(17) . ?
C1B H1B 1.0000 . ?
I1_1 C4_1 2.102(3) . ?
I2_1 C9_1 2.096(3) . ?
N1_1 C12_1 1.372(4) . ?
N1_1 C1_1 1.379(4) . ?
N1_1 H1_1 0.8800 . ?
C1_1 C2_1 1.394(4) . ?
C1_1 C6_1 1.410(4) . ?
C2_1 C3_1 1.386(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.404(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.377(4) . ?
C5_1 C6_1 1.402(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.439(4) . ?
C7_1 C8_1 1.392(4) . ?
C7_1 C12_1 1.415(4) . ?
C8_1 C9_1 1.384(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.407(4) . ?
C10_1 C11_1 1.376(4) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.392(4) . ?
C11_1 H11_1 0.9500 . ?
I1_2 C4_2 2.105(3) . ?
I2_2 C9_2 2.111(3) . ?
N1_2 C1_2 1.379(4) . ?
N1_2 C12_2 1.396(4) . ?
N1_2 H1_2 0.8800 . ?
C1_2 C2_2 1.395(5) . ?
C1_2 C6_2 1.414(4) . ?
C2_2 C3_2 1.381(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.407(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.386(5) . ?
C5_2 C6_2 1.384(5) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.440(5) . ?
C7_2 C12_2 1.407(5) . ?
C7_2 C8_2 1.413(4) . ?
C8_2 C9_2 1.368(5) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.397(5) . ?
C10_2 C11_2 1.386(5) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.390(5) . ?
C11_2 H11_2 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 N1 C1 125.6(2) . . ?
C2 N1 C15 116.7(2) . . ?
C1 N1 C15 117.7(2) . . ?
O1 C1 N1 120.3(2) . . ?
O1 C1 C14 123.4(3) . 2_657 ?
N1 C1 C14 116.4(2) . 2_657 ?
O2 C2 N1 119.5(2) . . ?
O2 C2 C3 123.5(3) . . ?
N1 C2 C3 117.0(2) . . ?
C4 C3 C8 121.0(2) . . ?
C4 C3 C2 119.5(2) . . ?
C8 C3 C2 119.5(2) . . ?
C3 C4 C5 121.8(2) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C9 122.8(2) . . ?
C6 C5 C9 119.4(2) . . ?
C12 C6 C7 119.6(2) . . ?
C12 C6 C5 120.2(3) . . ?
C7 C6 C5 120.1(2) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 C12 119.4(2) . 2_657 ?
C6 C7 C12 120.3(2) . 2_657 ?
C7 C8 C3 118.9(2) . . ?
C7 C8 C14 119.8(2) . 2_657 ?
C3 C8 C14 121.2(2) . 2_657 ?
C10 C9 C5 119.2(2) . . ?
C10 C9 C41 120.3(3) . . ?
C5 C9 C41 120.5(2) . . ?
C9 C10 C11 122.4(3) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C13 119.5(2) . . ?
C12 C11 C10 119.0(2) . . ?
C13 C11 C10 121.5(3) . . ?
C11 C12 C6 119.8(2) . . ?
C11 C12 C7 120.2(2) . 2_657 ?
C6 C12 C7 120.0(3) . 2_657 ?
C14 C13 C11 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C11 C13 H13 119.7 . . ?
C13 C14 C8 120.5(2) . 2_657 ?
C13 C14 C1 119.6(3) . 2_657 ?
C8 C14 C1 119.9(2) 2_657 2_657 ?
C20 C15 C16 121.2(2) . . ?
C20 C15 N1 120.3(2) . . ?
C16 C15 N1 118.3(2) . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C21 117.3(2) . . ?
C15 C16 C21 124.0(2) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 118.5(3) . . ?
C15 C20 C31 123.4(2) . . ?
C19 C20 C31 117.9(2) . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 C16 117.3(3) . . ?
C26 C21 C16 123.9(3) . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 116.7(3) . . ?
C23 C24 C27 118.8(3) . . ?
C25 C24 C27 124.4(3) . . ?
C24 C25 C26 122.3(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C25 119.6(3) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C30 C27 C29 109.0(3) . . ?
C30 C27 C28 109.4(3) . . ?
C29 C27 C28 107.9(3) . . ?
C30 C27 C24 110.3(3) . . ?
C29 C27 C24 111.7(3) . . ?
C28 C27 C24 108.4(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.1(3) . . ?
C32 C31 C20 123.2(3) . . ?
C36 C31 C20 118.5(3) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 121.9(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 117.3(3) . . ?
C35 C34 C37 122.6(3) . . ?
C33 C34 C37 120.1(3) . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C38 C37 C40 108.6(3) . . ?
C38 C37 C34 108.8(3) . . ?
C40 C37 C34 111.6(3) . . ?
C38 C37 C39 109.3(3) . . ?
C40 C37 C39 108.5(3) . . ?
C34 C37 C39 110.0(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C9 C41 C42 113.3(2) . . ?
C9 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C9 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 114.2(2) . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 111.9(3) . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 114.3(3) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 113.3(3) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 113.3(3) . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 113.6(4) . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
C48 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 113.4(4) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 112.8(5) . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C48 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cl1A C1A Cl3A 110.9(3) . . ?
Cl1A C1A Cl2A 111.7(3) . . ?
Cl3A C1A Cl2A 110.1(3) . . ?
Cl1A C1A H1A 108.0 . . ?
Cl3A C1A H1A 108.0 . . ?
Cl2A C1A H1A 108.0 . . ?
Cl1B C1B Cl2B 111.8(11) . . ?
Cl1B C1B Cl3B 109.1(12) . . ?
Cl2B C1B Cl3B 112.9(10) . . ?
Cl1B C1B H1B 107.6 . . ?
Cl2B C1B H1B 107.6 . . ?
Cl3B C1B H1B 107.6 . . ?
C12_1 N1_1 C1_1 109.2(2) . . ?
C12_1 N1_1 H1_1 125.4 . . ?
C1_1 N1_1 H1_1 125.4 . . ?
N1_1 C1_1 C2_1 129.9(3) . . ?
N1_1 C1_1 C6_1 108.7(2) . . ?
C2_1 C1_1 C6_1 121.4(3) . . ?
C3_1 C2_1 C1_1 118.0(3) . . ?
C3_1 C2_1 H2_1 121.0 . . ?
C1_1 C2_1 H2_1 121.0 . . ?
C2_1 C3_1 C4_1 120.3(3) . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C5_1 C4_1 C3_1 122.2(3) . . ?
C5_1 C4_1 I1_1 117.4(2) . . ?
C3_1 C4_1 I1_1 120.3(2) . . ?
C4_1 C5_1 C6_1 117.8(3) . . ?
C4_1 C5_1 H5_1 121.1 . . ?
C6_1 C5_1 H5_1 121.1 . . ?
C5_1 C6_1 C1_1 120.0(3) . . ?
C5_1 C6_1 C7_1 133.3(3) . . ?
C1_1 C6_1 C7_1 106.7(2) . . ?
C8_1 C7_1 C12_1 120.4(3) . . ?
C8_1 C7_1 C6_1 133.2(3) . . ?
C12_1 C7_1 C6_1 106.4(2) . . ?
C9_1 C8_1 C7_1 117.8(3) . . ?
C9_1 C8_1 H8_1 121.1 . . ?
C7_1 C8_1 H8_1 121.1 . . ?
C8_1 C9_1 C10_1 121.7(3) . . ?
C8_1 C9_1 I2_1 119.8(2) . . ?
C10_1 C9_1 I2_1 118.5(2) . . ?
C11_1 C10_1 C9_1 120.7(3) . . ?
C11_1 C10_1 H10_1 119.7 . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C10_1 C11_1 C12_1 118.3(3) . . ?
C10_1 C11_1 H11_1 120.8 . . ?
C12_1 C11_1 H11_1 120.8 . . ?
N1_1 C12_1 C11_1 130.1(3) . . ?
N1_1 C12_1 C7_1 108.9(3) . . ?
C11_1 C12_1 C7_1 120.9(3) . . ?
C1_2 N1_2 C12_2 109.0(3) . . ?
C1_2 N1_2 H1_2 125.5 . . ?
C12_2 N1_2 H1_2 125.5 . . ?
N1_2 C1_2 C2_2 129.2(3) . . ?
N1_2 C1_2 C6_2 109.2(3) . . ?
C2_2 C1_2 C6_2 121.6(3) . . ?
C3_2 C2_2 C1_2 118.0(3) . . ?
C3_2 C2_2 H2_2 121.0 . . ?
C1_2 C2_2 H2_2 121.0 . . ?
C2_2 C3_2 C4_2 120.4(3) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C5_2 C4_2 C3_2 121.8(3) . . ?
C5_2 C4_2 I1_2 118.9(2) . . ?
C3_2 C4_2 I1_2 119.3(2) . . ?
C6_2 C5_2 C4_2 118.3(3) . . ?
C6_2 C5_2 H5_2 120.8 . . ?
C4_2 C5_2 H5_2 120.8 . . ?
C5_2 C6_2 C1_2 119.9(3) . . ?
C5_2 C6_2 C7_2 133.9(3) . . ?
C1_2 C6_2 C7_2 106.2(3) . . ?
C12_2 C7_2 C8_2 119.0(3) . . ?
C12_2 C7_2 C6_2 107.6(3) . . ?
C8_2 C7_2 C6_2 133.4(3) . . ?
C9_2 C8_2 C7_2 118.0(3) . . ?
C9_2 C8_2 H8_2 121.0 . . ?
C7_2 C8_2 H8_2 121.0 . . ?
C8_2 C9_2 C10_2 122.7(3) . . ?
C8_2 C9_2 I2_2 118.6(3) . . ?
C10_2 C9_2 I2_2 118.7(3) . . ?
C11_2 C10_2 C9_2 120.4(3) . . ?
C11_2 C10_2 H10_2 119.8 . . ?
C9_2 C10_2 H10_2 119.8 . . ?
C10_2 C11_2 C12_2 117.6(3) . . ?
C10_2 C11_2 H11_2 121.2 . . ?
C12_2 C11_2 H11_2 121.2 . . ?
C11_2 C12_2 N1_2 129.5(3) . . ?
C11_2 C12_2 C7_2 122.4(3) . . ?
N1_2 C12_2 C7_2 108.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 O1 179.7(3) . . . . ?
C15 N1 C1 O1 2.3(4) . . . . ?
C2 N1 C1 C14 -0.1(4) . . . 2_657 ?
C15 N1 C1 C14 -177.5(2) . . . 2_657 ?
C1 N1 C2 O2 175.8(3) . . . . ?
C15 N1 C2 O2 -6.8(4) . . . . ?
C1 N1 C2 C3 -5.2(4) . . . . ?
C15 N1 C2 C3 172.2(2) . . . . ?
O2 C2 C3 C4 4.6(4) . . . . ?
N1 C2 C3 C4 -174.3(3) . . . . ?
O2 C2 C3 C8 -174.9(3) . . . . ?
N1 C2 C3 C8 6.2(4) . . . . ?
C8 C3 C4 C5 -1.1(4) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C3 C4 C5 C6 3.0(4) . . . . ?
C3 C4 C5 C9 -176.9(3) . . . . ?
C4 C5 C6 C12 177.9(3) . . . . ?
C9 C5 C6 C12 -2.2(4) . . . . ?
C4 C5 C6 C7 -2.2(4) . . . . ?
C9 C5 C6 C7 177.7(3) . . . . ?
C12 C6 C7 C8 179.6(2) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C12 C6 C7 C12 0.2(4) . . . 2_657 ?
C5 C6 C7 C12 -179.8(2) . . . 2_657 ?
C6 C7 C8 C3 2.3(4) . . . . ?
C12 C7 C8 C3 -178.3(2) 2_657 . . . ?
C6 C7 C8 C14 -177.8(2) . . . 2_657 ?
C12 C7 C8 C14 1.5(4) 2_657 . . 2_657 ?
C4 C3 C8 C7 -1.6(4) . . . . ?
C2 C3 C8 C7 178.0(2) . . . . ?
C4 C3 C8 C14 178.6(3) . . . 2_657 ?
C2 C3 C8 C14 -1.9(4) . . . 2_657 ?
C4 C5 C9 C10 -177.9(3) . . . . ?
C6 C5 C9 C10 2.2(4) . . . . ?
C4 C5 C9 C41 4.8(4) . . . . ?
C6 C5 C9 C41 -175.1(3) . . . . ?
C5 C9 C10 C11 0.1(4) . . . . ?
C41 C9 C10 C11 177.4(3) . . . . ?
C9 C10 C11 C12 -2.4(4) . . . . ?
C9 C10 C11 C13 178.3(3) . . . . ?
C13 C11 C12 C6 -178.4(3) . . . . ?
C10 C11 C12 C6 2.3(4) . . . . ?
C13 C11 C12 C7 1.8(4) . . . 2_657 ?
C10 C11 C12 C7 -177.5(3) . . . 2_657 ?
C7 C6 C12 C11 180.0(2) . . . . ?
C5 C6 C12 C11 -0.1(4) . . . . ?
C7 C6 C12 C7 -0.2(4) . . . 2_657 ?
C5 C6 C12 C7 179.8(2) . . . 2_657 ?
C12 C11 C13 C14 -0.8(4) . . . . ?
C10 C11 C13 C14 178.5(3) . . . . ?
C11 C13 C14 C8 -1.4(4) . . . 2_657 ?
C11 C13 C14 C1 177.7(3) . . . 2_657 ?
C2 N1 C15 C20 93.4(3) . . . . ?
C1 N1 C15 C20 -89.0(3) . . . . ?
C2 N1 C15 C16 -81.8(3) . . . . ?
C1 N1 C15 C16 95.8(3) . . . . ?
C20 C15 C16 C17 3.8(4) . . . . ?
N1 C15 C16 C17 178.9(2) . . . . ?
C20 C15 C16 C21 -171.4(3) . . . . ?
N1 C15 C16 C21 3.7(4) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C21 C16 C17 C18 173.5(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 C20 1.9(4) . . . . ?
C16 C15 C20 C19 -2.8(4) . . . . ?
N1 C15 C20 C19 -177.8(2) . . . . ?
C16 C15 C20 C31 173.6(3) . . . . ?
N1 C15 C20 C31 -1.4(4) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C18 C19 C20 C31 -176.7(3) . . . . ?
C17 C16 C21 C22 -58.0(4) . . . . ?
C15 C16 C21 C22 117.3(3) . . . . ?
C17 C16 C21 C26 116.2(3) . . . . ?
C15 C16 C21 C26 -68.5(4) . . . . ?
C26 C21 C22 C23 -1.8(5) . . . . ?
C16 C21 C22 C23 172.7(3) . . . . ?
C21 C22 C23 C24 -0.8(6) . . . . ?
C22 C23 C24 C25 2.7(5) . . . . ?
C22 C23 C24 C27 -175.0(3) . . . . ?
C23 C24 C25 C26 -2.1(5) . . . . ?
C27 C24 C25 C26 175.5(3) . . . . ?
C22 C21 C26 C25 2.5(5) . . . . ?
C16 C21 C26 C25 -171.7(3) . . . . ?
C24 C25 C26 C21 -0.5(5) . . . . ?
C23 C24 C27 C30 -58.3(4) . . . . ?
C25 C24 C27 C30 124.1(3) . . . . ?
C23 C24 C27 C29 -179.7(3) . . . . ?
C25 C24 C27 C29 2.7(4) . . . . ?
C23 C24 C27 C28 61.4(4) . . . . ?
C25 C24 C27 C28 -116.1(4) . . . . ?
C15 C20 C31 C32 66.9(4) . . . . ?
C19 C20 C31 C32 -116.7(3) . . . . ?
C15 C20 C31 C36 -118.3(3) . . . . ?
C19 C20 C31 C36 58.1(4) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
C20 C31 C32 C33 173.9(3) . . . . ?
C31 C32 C33 C34 1.5(5) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C32 C33 C34 C37 -178.7(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C37 C34 C35 C36 177.7(3) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C32 C31 C36 C35 0.0(4) . . . . ?
C20 C31 C36 C35 -175.1(3) . . . . ?
C35 C34 C37 C38 -108.6(4) . . . . ?
C33 C34 C37 C38 68.8(4) . . . . ?
C35 C34 C37 C40 11.2(4) . . . . ?
C33 C34 C37 C40 -171.4(3) . . . . ?
C35 C34 C37 C39 131.7(3) . . . . ?
C33 C34 C37 C39 -50.9(4) . . . . ?
C10 C9 C41 C42 -105.1(3) . . . . ?
C5 C9 C41 C42 72.2(3) . . . . ?
C9 C41 C42 C43 64.2(3) . . . . ?
C41 C42 C43 C44 176.0(3) . . . . ?
C42 C43 C44 C45 -175.6(3) . . . . ?
C43 C44 C45 C46 -178.0(3) . . . . ?
C44 C45 C46 C47 -176.3(3) . . . . ?
C45 C46 C47 C48 -171.7(3) . . . . ?
C46 C47 C48 C49 179.5(3) . . . . ?
C47 C48 C49 C50 -174.2(4) . . . . ?
C12_1 N1_1 C1_1 C2_1 -178.9(3) . . . . ?
C12_1 N1_1 C1_1 C6_1 1.6(3) . . . . ?
N1_1 C1_1 C2_1 C3_1 -177.3(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 2.1(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.6(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.7(4) . . . . ?
C2_1 C3_1 C4_1 I1_1 175.4(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 2.0(4) . . . . ?
I1_1 C4_1 C5_1 C6_1 -176.25(19) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.8(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 179.5(3) . . . . ?
N1_1 C1_1 C6_1 C5_1 176.7(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2.9(4) . . . . ?
N1_1 C1_1 C6_1 C7_1 -2.4(3) . . . . ?
C2_1 C1_1 C6_1 C7_1 178.1(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 6.3(5) . . . . ?
C1_1 C6_1 C7_1 C8_1 -174.9(3) . . . . ?
C5_1 C6_1 C7_1 C12_1 -176.6(3) . . . . ?
C1_1 C6_1 C7_1 C12_1 2.2(3) . . . . ?
C12_1 C7_1 C8_1 C9_1 2.6(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 179.3(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.6(4) . . . . ?
C7_1 C8_1 C9_1 I2_1 -177.7(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -2.2(4) . . . . ?
I2_1 C9_1 C10_1 C11_1 176.2(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.4(4) . . . . ?
C1_1 N1_1 C12_1 C11_1 -179.5(3) . . . . ?
C1_1 N1_1 C12_1 C7_1 -0.1(3) . . . . ?
C10_1 C11_1 C12_1 N1_1 -178.0(3) . . . . ?
C10_1 C11_1 C12_1 C7_1 2.8(4) . . . . ?
C8_1 C7_1 C12_1 N1_1 176.2(2) . . . . ?
C6_1 C7_1 C12_1 N1_1 -1.3(3) . . . . ?
C8_1 C7_1 C12_1 C11_1 -4.4(4) . . . . ?
C6_1 C7_1 C12_1 C11_1 178.1(3) . . . . ?
C12_2 N1_2 C1_2 C2_2 -179.9(3) . . . . ?
C12_2 N1_2 C1_2 C6_2 -0.6(3) . . . . ?
N1_2 C1_2 C2_2 C3_2 179.7(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.5(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.3(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.8(5) . . . . ?
C2_2 C3_2 C4_2 I1_2 178.3(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.5(5) . . . . ?
I1_2 C4_2 C5_2 C6_2 -178.6(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.4(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 -180.0(3) . . . . ?
N1_2 C1_2 C6_2 C5_2 179.8(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.9(5) . . . . ?
N1_2 C1_2 C6_2 C7_2 0.1(3) . . . . ?
C2_2 C1_2 C6_2 C7_2 179.4(3) . . . . ?
C5_2 C6_2 C7_2 C12_2 -179.2(3) . . . . ?
C1_2 C6_2 C7_2 C12_2 0.5(3) . . . . ?
C5_2 C6_2 C7_2 C8_2 1.0(6) . . . . ?
C1_2 C6_2 C7_2 C8_2 -179.3(3) . . . . ?
C12_2 C7_2 C8_2 C9_2 -0.3(5) . . . . ?
C6_2 C7_2 C8_2 C9_2 179.5(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.2(5) . . . . ?
C7_2 C8_2 C9_2 I2_2 178.9(2) . . . . ?
C8_2 C9_2 C10_2 C11_2 -0.1(5) . . . . ?
I2_2 C9_2 C10_2 C11_2 -178.8(2) . . . . ?
C9_2 C10_2 C11_2 C12_2 0.1(5) . . . . ?
C10_2 C11_2 C12_2 N1_2 -178.5(3) . . . . ?
C10_2 C11_2 C12_2 C7_2 -0.2(5) . . . . ?
C1_2 N1_2 C12_2 C11_2 179.5(3) . . . . ?
C1_2 N1_2 C12_2 C7_2 1.0(3) . . . . ?
C8_2 C7_2 C12_2 C11_2 0.3(5) . . . . ?
C6_2 C7_2 C12_2 C11_2 -179.5(3) . . . . ?
C8_2 C7_2 C12_2 N1_2 178.9(3) . . . . ?
C6_2 C7_2 C12_2 N1_2 -0.9(3) . . . . ?

_refine_diff_density_max         1.664
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_siso-cdi-oeoe27-t_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2540047'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C100 H106 N2 O4), 2(C18 H12), 5(C7 H8)'
_chemical_formula_sum            'C271 H276 N4 O8'
_chemical_formula_weight         3716.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.982(4)
_cell_length_b                   28.663(4)
_cell_length_c                   30.843(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.52(6)
_cell_angle_gamma                90
_cell_volume                     10592(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37600
_cell_measurement_theta_min      0.846
_cell_measurement_theta_max      27.942

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             3988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.053
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61989
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30236
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.846
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             30236
_reflns_number_gt                15304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2649P)²+3.6700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30236
_refine_ls_number_parameters     1591
_refine_ls_number_restraints     1207
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.1245
_refine_ls_wR_factor_ref         0.4539
_refine_ls_wR_factor_gt          0.3984
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1_1 O 1.23060(17) 0.53953(8) 0.23468(12) 0.0753(9) Uani 1 1 d . . . . .
O2_1 O 0.97226(17) 0.65581(7) 0.23120(10) 0.0643(7) Uani 1 1 d . . . . .
O3_1 O 0.27956(17) 0.38898(7) 0.22515(11) 0.0677(8) Uani 1 1 d . . . . .
O4_1 O 0.53543(17) 0.27582(7) 0.19948(11) 0.0682(8) Uani 1 1 d . . . . .
N1_1 N 1.10084(19) 0.59742(8) 0.23202(12) 0.0624(8) Uani 1 1 d . . . . .
N2_1 N 0.40865(19) 0.33223(8) 0.21503(12) 0.0581(8) Uani 1 1 d . . . . .
C1_1 C 1.0662(2) 0.46907(10) 0.22846(16) 0.0667(11) Uani 1 1 d . . . . .
H1_1 H 1.142072 0.459467 0.227768 0.080 Uiso 1 1 calc R U . . .
C2_1 C 1.0410(2) 0.51578(10) 0.23141(14) 0.0597(9) Uani 1 1 d . . . . .
C3_1 C 0.9286(2) 0.53087(9) 0.23266(13) 0.0561(9) Uani 1 1 d . . . . .
C4_1 C 0.8414(2) 0.49791(9) 0.23158(13) 0.0549(8) Uani 1 1 d . . . . .
C5_1 C 0.9007(2) 0.57873(9) 0.23435(14) 0.0568(9) Uani 1 1 d . . . . .
C6_1 C 0.7917(2) 0.59337(9) 0.23715(14) 0.0596(9) Uani 1 1 d . . . . .
H6_1 H 0.775909 0.625804 0.238623 0.072 Uiso 1 1 calc R U . . .
C7_1 C 0.7023(2) 0.56083(9) 0.23789(14) 0.0596(9) Uani 1 1 d . . . . .
C8_1 C 0.7285(2) 0.51282(9) 0.23395(13) 0.0556(8) Uani 1 1 d . . . . .
C9_1 C 0.5874(2) 0.57488(9) 0.24116(15) 0.0630(10) Uani 1 1 d . . . . .
C10_1 C 0.5056(2) 0.54158(10) 0.23939(15) 0.0627(10) Uani 1 1 d . . . . .
H10_1 H 0.429922 0.551082 0.241503 0.075 Uiso 1 1 calc R U . . .
C11_1 C 0.5297(2) 0.49344(10) 0.23454(14) 0.0594(9) Uani 1 1 d . . . . .
C12_1 C 0.6423(2) 0.47886(9) 0.23215(14) 0.0570(9) Uani 1 1 d . . . . .
C13_1 C 0.4440(2) 0.45939(10) 0.23146(15) 0.0623(10) Uani 1 1 d . . . . .
H13_1 H 0.368119 0.468792 0.233131 0.075 Uiso 1 1 calc R U . . .
C14_1 C 0.4692(2) 0.41312(9) 0.22611(14) 0.0579(9) Uani 1 1 d . . . . .
C15_1 C 0.5816(2) 0.39797(9) 0.22337(13) 0.0554(9) Uani 1 1 d . . . . .
C16_1 C 0.6684(2) 0.43102(9) 0.22697(13) 0.0558(9) Uani 1 1 d . . . . .
C17_1 C 0.6087(2) 0.35065(9) 0.21577(14) 0.0573(9) Uani 1 1 d . . . . .
C18_1 C 0.7178(2) 0.33634(10) 0.21390(15) 0.0635(10) Uani 1 1 d . . . . .
H18_1 H 0.733553 0.304343 0.208729 0.076 Uiso 1 1 calc R U . . .
C19_1 C 0.8076(2) 0.36792(10) 0.21946(15) 0.0630(10) Uani 1 1 d . . . . .
C20_1 C 0.7819(2) 0.41580(9) 0.22483(14) 0.0583(9) Uani 1 1 d . . . . .
C21_1 C 0.9230(2) 0.35343(10) 0.21945(17) 0.0690(12) Uani 1 1 d . . . . .
C22_1 C 1.0044(2) 0.38675(10) 0.22277(17) 0.0700(12) Uani 1 1 d . . . . .
H22_1 H 1.080205 0.377099 0.222617 0.084 Uiso 1 1 calc R U . . .
C23_1 C 0.9805(2) 0.43516(10) 0.22645(15) 0.0617(10) Uani 1 1 d . . . . .
C24_1 C 0.8681(2) 0.44954(10) 0.22774(14) 0.0583(9) Uani 1 1 d . . . . .
C25_1 C 1.1323(2) 0.55035(10) 0.23279(16) 0.0648(10) Uani 1 1 d . . . . .
C26_1 C 0.9900(2) 0.61444(10) 0.23237(14) 0.0593(9) Uani 1 1 d . . . . .
C27_1 C 0.3776(2) 0.37856(9) 0.22228(14) 0.0590(9) Uani 1 1 d . . . . .
C28_1 C 0.5190(2) 0.31623(10) 0.20923(14) 0.0588(9) Uani 1 1 d . . . . .
C29_1 C 1.1866(2) 0.63330(10) 0.23461(16) 0.0660(11) Uani 1 1 d . . . . .
C30_1 C 1.2360(3) 0.64928(11) 0.19687(17) 0.0712(11) Uani 1 1 d D U . . .
C31_1 C 1.3080(3) 0.68787(12) 0.20007(18) 0.0752(12) Uani 1 1 d . . . . .
H31_1 H 1.342136 0.699643 0.174637 0.090 Uiso 1 1 calc R U . . .
C32_1 C 1.3299(3) 0.70883(11) 0.23910(18) 0.0758(13) Uani 1 1 d . . . . .
H32_1 H 1.378435 0.735018 0.240548 0.091 Uiso 1 1 calc R U . . .
C33_1 C 1.2816(3) 0.69192(10) 0.27630(17) 0.0700(12) Uani 1 1 d . . . . .
H33_1 H 1.297869 0.706368 0.303349 0.084 Uiso 1 1 calc R U . . .
C34_1 C 1.2083(2) 0.65349(10) 0.27478(16) 0.0668(11) Uani 1 1 d . . . . .
C35_1 C 1.2166(7) 0.6288(3) 0.1537(2) 0.0776(17) Uani 0.799(9) 1 d D U P A 1
C36_1 C 1.2549(7) 0.5849(2) 0.1419(3) 0.085(2) Uani 0.799(9) 1 d D . P A 1
H36_1 H 1.286008 0.565044 0.163556 0.102 Uiso 0.799(9) 1 calc R U P A 1
C37_1 C 1.2490(6) 0.5692(2) 0.0995(3) 0.089(2) Uani 0.799(9) 1 d D . P A 1
H37_1 H 1.281831 0.540067 0.092491 0.107 Uiso 0.799(9) 1 calc R U P A 1
C38_1 C 1.1969(6) 0.5947(3) 0.0671(3) 0.0882(19) Uani 0.799(9) 1 d D U P A 1
C39_1 C 1.1564(5) 0.6394(2) 0.0791(3) 0.0878(19) Uani 0.799(9) 1 d D . P A 1
H39_1 H 1.120449 0.658413 0.057938 0.105 Uiso 0.799(9) 1 calc R U P A 1
C40_1 C 1.1687(5) 0.6556(2) 0.1211(3) 0.085(2) Uani 0.799(9) 1 d D . P A 1
H40_1 H 1.143326 0.686103 0.127826 0.102 Uiso 0.799(9) 1 calc R U P A 1
C41_1 C 1.1801(7) 0.5783(3) 0.0198(3) 0.094(2) Uani 0.799(9) 1 d D U P A 1
C42_1 C 1.0565(6) 0.5748(4) 0.0096(3) 0.107(3) Uani 0.799(9) 1 d D . P A 1
H42A_1 H 1.020798 0.604974 0.015179 0.161 Uiso 0.799(9) 1 calc R U P A 1
H42B_1 H 1.045905 0.566356 -0.020914 0.161 Uiso 0.799(9) 1 calc R U P A 1
H42C_1 H 1.022817 0.550890 0.028047 0.161 Uiso 0.799(9) 1 calc R U P A 1
C43_1 C 1.2337(6) 0.6142(3) -0.0111(3) 0.103(2) Uani 0.799(9) 1 d D . P A 1
H43A_1 H 1.313770 0.616631 -0.004675 0.155 Uiso 0.799(9) 1 calc R U P A 1
H43B_1 H 1.222915 0.604057 -0.041189 0.155 Uiso 0.799(9) 1 calc R U P A 1
H43C_1 H 1.198488 0.644749 -0.007039 0.155 Uiso 0.799(9) 1 calc R U P A 1
C44_1 C 1.2376(8) 0.5319(3) 0.0114(3) 0.115(3) Uani 0.799(9) 1 d D . P A 1
H44A_1 H 1.317363 0.534762 0.018171 0.173 Uiso 0.799(9) 1 calc R U P A 1
H44B_1 H 1.204636 0.507788 0.029866 0.173 Uiso 0.799(9) 1 calc R U P A 1
H44C_1 H 1.227724 0.523254 -0.019095 0.173 Uiso 0.799(9) 1 calc R U P A 1
C45_1 C 1.1555(3) 0.63688(11) 0.31500(16) 0.0695(11) Uani 1 1 d . . . . .
C46_1 C 1.0903(3) 0.66708(13) 0.33998(17) 0.0728(11) Uani 1 1 d . . . . .
H46_1 H 1.076464 0.697830 0.329765 0.087 Uiso 1 1 calc R U . . .
C47_1 C 1.0467(4) 0.65362(17) 0.3781(2) 0.0904(15) Uani 1 1 d . . . . .
H47_1 H 1.004947 0.675546 0.394460 0.108 Uiso 1 1 calc R U . . .
C48_1 C 1.0610(5) 0.60790(17) 0.3947(2) 0.0983(16) Uani 1 1 d . . . . .
C49_1 C 1.1251(5) 0.57797(15) 0.3699(2) 0.0980(17) Uani 1 1 d . . . . .
H49_1 H 1.137704 0.547090 0.379961 0.118 Uiso 1 1 calc R U . . .
C50_1 C 1.1718(4) 0.59155(13) 0.33062(19) 0.0826(13) Uani 1 1 d . . . . .
H50_1 H 1.214775 0.569962 0.314425 0.099 Uiso 1 1 calc R U . . .
C51_1 C 1.0099(8) 0.5950(2) 0.4389(3) 0.122(2) Uani 1 1 d . . . . .
C52_1 C 0.8898(7) 0.6065(3) 0.4409(3) 0.138(3) Uani 1 1 d . . . . .
H52A_1 H 0.879905 0.640324 0.438223 0.206 Uiso 1 1 calc R U . . .
H52B_1 H 0.859955 0.596024 0.468767 0.206 Uiso 1 1 calc R U . . .
H52C_1 H 0.849948 0.590777 0.417222 0.206 Uiso 1 1 calc R U . . .
C53_1 C 1.0305(11) 0.5427(3) 0.4480(3) 0.162(4) Uani 1 1 d . . . . .
H53A_1 H 0.996362 0.523972 0.424887 0.243 Uiso 1 1 calc R U . . .
H53B_1 H 0.997221 0.534311 0.475878 0.243 Uiso 1 1 calc R U . . .
H53C_1 H 1.110977 0.536672 0.449176 0.243 Uiso 1 1 calc R U . . .
C54_1 C 1.0784(10) 0.6232(3) 0.4745(3) 0.157(4) Uani 1 1 d . . . . .
H54A_1 H 1.156447 0.612969 0.474473 0.235 Uiso 1 1 calc R U . . .
H54B_1 H 1.046301 0.617512 0.503128 0.235 Uiso 1 1 calc R U . . .
H54C_1 H 1.074889 0.656673 0.467952 0.235 Uiso 1 1 calc R U . . .
C55_1 C 0.3230(2) 0.29664(9) 0.21285(14) 0.0581(9) Uani 1 1 d . . . . .
C56_1 C 0.2772(2) 0.28456(10) 0.17270(14) 0.0608(9) Uani 1 1 d D U . . .
C57_1 C 0.2051(3) 0.24629(11) 0.17114(16) 0.0679(11) Uani 1 1 d . . . . .
H57_1 H 0.173289 0.237226 0.144109 0.082 Uiso 1 1 calc R U . . .
C58_1 C 0.1791(2) 0.22132(10) 0.20797(15) 0.0651(10) Uani 1 1 d . . . . .
H58_1 H 0.129872 0.195390 0.206187 0.078 Uiso 1 1 calc R U . . .
C59_1 C 0.2251(2) 0.23428(10) 0.24748(15) 0.0618(10) Uani 1 1 d . . . . .
H59_1 H 0.206584 0.217177 0.272804 0.074 Uiso 1 1 calc R U . . .
C60_1 C 0.2983(2) 0.27215(10) 0.25076(14) 0.0591(9) Uani 1 1 d . . . . .
C61_1 C 0.3056(6) 0.3093(3) 0.1318(3) 0.0655(19) Uani 0.682(6) 1 d D U P B 1
C62_1 C 0.3631(5) 0.2865(2) 0.0983(3) 0.0766(19) Uani 0.682(6) 1 d D . P B 1
H62_1 H 0.388558 0.255431 0.102706 0.092 Uiso 0.682(6) 1 calc R U P B 1
C63_1 C 0.3826(5) 0.3075(2) 0.0602(3) 0.083(2) Uani 0.682(6) 1 d D . P B 1
H63_1 H 0.423174 0.291117 0.038715 0.100 Uiso 0.682(6) 1 calc R U P B 1
C64_1 C 0.3451(6) 0.3533(3) 0.0509(3) 0.0727(19) Uani 0.682(6) 1 d D U P B 1
C65_1 C 0.2877(6) 0.37489(19) 0.0839(3) 0.0736(18) Uani 0.682(6) 1 d D . P B 1
H65_1 H 0.259508 0.405428 0.078984 0.088 Uiso 0.682(6) 1 calc R U P B 1
C66_1 C 0.2693(5) 0.35478(18) 0.1232(2) 0.0695(17) Uani 0.682(6) 1 d D . P B 1
H66_1 H 0.231424 0.371814 0.145044 0.083 Uiso 0.682(6) 1 calc R U P B 1
C67_1 C 0.3600(6) 0.3774(3) 0.0071(3) 0.079(2) Uani 0.682(6) 1 d D U P B 1
C68_1 C 0.4212(6) 0.3464(3) -0.0245(3) 0.087(2) Uani 0.682(6) 1 d D . P B 1
H68A_1 H 0.429422 0.362783 -0.052194 0.130 Uiso 0.682(6) 1 calc R U P B 1
H68B_1 H 0.495230 0.338827 -0.012680 0.130 Uiso 0.682(6) 1 calc R U P B 1
H68C_1 H 0.378781 0.317592 -0.029103 0.130 Uiso 0.682(6) 1 calc R U P B 1
C69_1 C 0.2446(6) 0.3897(4) -0.0115(3) 0.092(3) Uani 0.682(6) 1 d D . P B 1
H69A_1 H 0.205106 0.409791 0.009035 0.138 Uiso 0.682(6) 1 calc R U P B 1
H69B_1 H 0.253238 0.406260 -0.039084 0.138 Uiso 0.682(6) 1 calc R U P B 1
H69C_1 H 0.201583 0.361086 -0.016307 0.138 Uiso 0.682(6) 1 calc R U P B 1
C70_1 C 0.4240(6) 0.4237(3) 0.0135(4) 0.089(2) Uani 0.682(6) 1 d D . P B 1
H70A_1 H 0.383716 0.443541 0.033969 0.133 Uiso 0.682(6) 1 calc R U P B 1
H70B_1 H 0.498961 0.417205 0.024946 0.133 Uiso 0.682(6) 1 calc R U P B 1
H70C_1 H 0.430011 0.439885 -0.014419 0.133 Uiso 0.682(6) 1 calc R U P B 1
C71_1 C 0.3507(3) 0.28346(10) 0.29337(14) 0.0612(9) Uani 1 1 d . . . . .
C72_1 C 0.4149(3) 0.25006(12) 0.31505(17) 0.0703(11) Uani 1 1 d . . . . .
H72_1 H 0.427820 0.220768 0.301588 0.084 Uiso 1 1 calc R U . . .
C73_1 C 0.4593(4) 0.25846(14) 0.35499(18) 0.0801(13) Uani 1 1 d . . . . .
H73_1 H 0.501998 0.234659 0.368711 0.096 Uiso 1 1 calc R U . . .
C74_1 C 0.4444(4) 0.30084(15) 0.37663(19) 0.0835(13) Uani 1 1 d . . . . .
C75_1 C 0.3802(5) 0.33413(14) 0.3549(2) 0.0927(15) Uani 1 1 d . . . . .
H75_1 H 0.367080 0.363340 0.368522 0.111 Uiso 1 1 calc R U . . .
C76_1 C 0.3351(4) 0.32597(12) 0.31423(17) 0.0767(12) Uani 1 1 d . . . . .
H76_1 H 0.292707 0.349746 0.300294 0.092 Uiso 1 1 calc R U . . .
C77_1 C 0.4906(7) 0.3086(2) 0.4214(2) 0.118(2) Uani 1 1 d . . . . .
C78_1 C 0.5905(13) 0.2825(5) 0.4314(5) 0.248(9) Uani 1 1 d . . . . .
H78A_1 H 0.578747 0.249566 0.424206 0.371 Uiso 1 1 calc R U . . .
H78B_1 H 0.652814 0.294775 0.414507 0.371 Uiso 1 1 calc R U . . .
H78C_1 H 0.607913 0.285420 0.462436 0.371 Uiso 1 1 calc R U . . .
C79_1 C 0.5073(14) 0.3586(3) 0.4322(4) 0.225(8) Uani 1 1 d . . . . .
H79A_1 H 0.439056 0.376071 0.425284 0.338 Uiso 1 1 calc R U . . .
H79B_1 H 0.524432 0.361744 0.463201 0.338 Uiso 1 1 calc R U . . .
H79C_1 H 0.569333 0.371099 0.415272 0.338 Uiso 1 1 calc R U . . .
C80_1 C 0.3985(17) 0.2969(11) 0.4541(4) 0.42(2) Uani 1 1 d . . . . .
H80A_1 H 0.331116 0.314778 0.447049 0.623 Uiso 1 1 calc R U . . .
H80B_1 H 0.381717 0.263449 0.452739 0.623 Uiso 1 1 calc R U . . .
H80C_1 H 0.424150 0.304925 0.483463 0.623 Uiso 1 1 calc R U . . .
C81_1 C 0.5573(3) 0.62551(10) 0.24653(17) 0.0757(13) Uani 1 1 d D . . . .
H81A_1 H 0.476549 0.629217 0.240384 0.091 Uiso 1 1 calc R U . . .
H81B_1 H 0.598171 0.643879 0.224612 0.091 Uiso 1 1 calc R U . . .
C82_1 C 0.5823(3) 0.64578(12) 0.29075(19) 0.0857(15) Uani 1 1 d D . . . .
H82A_1 H 0.566075 0.679635 0.289969 0.103 Uiso 1 1 calc R U . . .
H82B_1 H 0.662998 0.642053 0.296939 0.103 Uiso 1 1 calc R U . . .
C83_1 C 0.5176(4) 0.62417(15) 0.3275(2) 0.0975(15) Uani 1 1 d D U . . .
H83A_1 H 0.514438 0.589879 0.323861 0.117 Uiso 0.655(9) 1 calc R U P C 1
H83B_1 H 0.440241 0.636329 0.327447 0.117 Uiso 0.655(9) 1 calc R U P C 1
H83C_1 H 0.442087 0.615340 0.317080 0.117 Uiso 0.345(9) 1 calc R U P C 2
H83D_1 H 0.556016 0.595533 0.337571 0.117 Uiso 0.345(9) 1 calc R U P C 2
C84_1 C 0.5794(8) 0.6371(3) 0.3729(3) 0.110(3) Uani 0.655(9) 1 d D U P C 1
H84A_1 H 0.656081 0.624232 0.372223 0.132 Uiso 0.655(9) 1 calc R U P C 1
H84B_1 H 0.585996 0.671479 0.374777 0.132 Uiso 0.655(9) 1 calc R U P C 1
C85_1 C 0.5226(8) 0.6195(3) 0.4140(4) 0.118(3) Uani 0.655(9) 1 d D U P C 1
H85A_1 H 0.517139 0.585108 0.412552 0.142 Uiso 0.655(9) 1 calc R U P C 1
H85B_1 H 0.570253 0.627491 0.439328 0.142 Uiso 0.655(9) 1 calc R U P C 1
C86_1 C 0.4070(9) 0.6394(3) 0.4211(4) 0.108(3) Uani 0.655(9) 1 d D U P C 1
H86A_1 H 0.357686 0.629481 0.396911 0.130 Uiso 0.655(9) 1 calc R U P C 1
H86B_1 H 0.376536 0.626109 0.448202 0.130 Uiso 0.655(9) 1 calc R U P C 1
C87_1 C 0.4050(6) 0.6913(3) 0.4242(4) 0.094(3) Uani 0.655(9) 1 d D U P C 1
H87A_1 H 0.421962 0.704318 0.395258 0.113 Uiso 0.655(9) 1 calc R U P C 1
H87B_1 H 0.465442 0.701277 0.444244 0.113 Uiso 0.655(9) 1 calc R U P C 1
C88_1 C 0.2967(7) 0.7124(3) 0.4395(4) 0.108(3) Uani 0.655(9) 1 d D U P C 1
H88A_1 H 0.236603 0.703547 0.418860 0.130 Uiso 0.655(9) 1 calc R U P C 1
H88B_1 H 0.278171 0.698666 0.467988 0.130 Uiso 0.655(9) 1 calc R U P C 1
C89_1 C 0.2972(7) 0.7646(3) 0.4439(4) 0.101(3) Uani 0.655(9) 1 d D U P C 1
H89A_1 H 0.364185 0.774481 0.460538 0.121 Uiso 0.655(9) 1 calc R U P C 1
H89B_1 H 0.230393 0.774706 0.460092 0.121 Uiso 0.655(9) 1 calc R U P C 1
C90_1 C 0.2973(16) 0.7877(7) 0.3991(7) 0.143(7) Uani 0.655(9) 1 d D U P C 1
H90A_1 H 0.297670 0.821680 0.402503 0.215 Uiso 0.655(9) 1 calc R U P C 1
H90B_1 H 0.364008 0.777960 0.383311 0.215 Uiso 0.655(9) 1 calc R U P C 1
H90C_1 H 0.230442 0.778185 0.382866 0.215 Uiso 0.655(9) 1 calc R U P C 1
C91_1 C 0.9533(3) 0.30256(10) 0.21768(17) 0.0756(13) Uani 1 1 d D . . . .
H91A_1 H 1.032794 0.299645 0.209657 0.091 Uiso 1 1 calc R U . . .
H91B_1 H 0.908116 0.287277 0.194705 0.091 Uiso 1 1 calc R U . . .
C92_1 C 0.9348(3) 0.27725(11) 0.26023(18) 0.0804(14) Uani 1 1 d D . . . .
H92A_1 H 0.854474 0.278853 0.267344 0.096 Uiso 1 1 calc R U . . .
H92B_1 H 0.954236 0.243954 0.256330 0.096 Uiso 1 1 calc R U . . .
C93_1 C 1.0016(3) 0.29638(12) 0.29821(18) 0.0825(14) Uani 1 1 d D . . . .
H93A_1 H 0.979738 0.329191 0.303463 0.099 Uiso 1 1 calc R U . . .
H93B_1 H 1.081972 0.295884 0.291101 0.099 Uiso 1 1 calc R U . . .
C94_1 C 0.9823(4) 0.26792(15) 0.3391(2) 0.0996(18) Uani 1 1 d D . . . .
H94A_1 H 1.003838 0.235187 0.333245 0.120 Uiso 1 1 calc R U . . .
H94B_1 H 0.901409 0.268162 0.345394 0.120 Uiso 1 1 calc R U . . .
C95_1 C 1.0455(5) 0.2846(2) 0.3795(2) 0.116(2) Uani 1 1 d D . . . .
H95A_1 H 1.027791 0.317807 0.384855 0.139 Uiso 1 1 calc R U . . .
H95B_1 H 1.126775 0.282060 0.374504 0.139 Uiso 1 1 calc R U . . .
C96_1 C 1.0145(7) 0.2557(2) 0.4195(3) 0.122(2) Uani 1 1 d D . . . .
H96A_1 H 0.933081 0.258699 0.423940 0.147 Uiso 1 1 calc R U . . .
H96B_1 H 1.029752 0.222465 0.413009 0.147 Uiso 1 1 calc R U . . .
C97_1 C 1.0720(8) 0.2675(5) 0.4613(3) 0.176(4) Uani 1 1 d D . . . .
H97A_1 H 1.056759 0.300590 0.468253 0.211 Uiso 1 1 calc R U . . .
H97B_1 H 1.153502 0.264198 0.457345 0.211 Uiso 1 1 calc R U . . .
C98_1 C 1.0371(10) 0.2374(3) 0.5000(3) 0.172(4) Uani 1 1 d D U . . .
H98A_1 H 0.956458 0.244057 0.503044 0.207 Uiso 0.560(14) 1 calc R U P D 1
H98B_1 H 1.041150 0.205089 0.488731 0.207 Uiso 0.560(14) 1 calc R U P D 1
H98C_1 H 1.056062 0.204093 0.495738 0.207 Uiso 0.440(14) 1 calc R U P D 2
H98D_1 H 0.956503 0.240447 0.506228 0.207 Uiso 0.440(14) 1 calc R U P D 2
C99_1 C 1.0766(10) 0.2334(5) 0.5440(4) 0.110(4) Uani 0.560(14) 1 d D . P D 1
H99A_1 H 1.084968 0.265641 0.554946 0.133 Uiso 0.560(14) 1 calc R U P D 1
H99B_1 H 1.152851 0.220216 0.542350 0.133 Uiso 0.560(14) 1 calc R U P D 1
C100_1 C 1.0194(9) 0.2073(4) 0.5778(4) 0.120(5) Uani 0.560(14) 1 d D . P D 1
H10A_1 H 1.062101 0.209590 0.605003 0.181 Uiso 0.560(14) 1 calc R U P D 1
H10B_1 H 0.944679 0.220324 0.581961 0.181 Uiso 0.560(14) 1 calc R U P D 1
H10C_1 H 1.013202 0.174471 0.569246 0.181 Uiso 0.560(14) 1 calc R U P D 1
C35A_1 C 1.215(2) 0.6303(10) 0.1517(5) 0.077(4) Uani 0.201(9) 1 d DG U P A 2
C36A_1 C 1.127(3) 0.6515(13) 0.1295(9) 0.18(3) Uani 0.201(9) 1 d DG U P A 2
H36A_1 H 1.084696 0.675267 0.143125 0.215 Uiso 0.201(9) 1 calc R U P A 2
C37A_1 C 1.102(3) 0.6381(13) 0.0872(8) 0.23(3) Uani 0.201(9) 1 d DG U P A 2
H37A_1 H 1.041667 0.652562 0.072042 0.282 Uiso 0.201(9) 1 calc R U P A 2
C38A_1 C 1.1637(19) 0.6033(9) 0.0673(5) 0.087(4) Uani 0.201(9) 1 d DG U P A 2
C39A_1 C 1.251(2) 0.5821(12) 0.0895(8) 0.18(3) Uani 0.201(9) 1 d DG U P A 2
H39A_1 H 1.293872 0.558382 0.075878 0.219 Uiso 0.201(9) 1 calc R U P A 2
C40A_1 C 1.277(2) 0.5956(13) 0.1318(8) 0.121(15) Uani 0.201(9) 1 d DG U P A 2
H40A_1 H 1.336903 0.581086 0.146961 0.145 Uiso 0.201(9) 1 calc R U P A 2
C41A_1 C 1.1356(18) 0.5866(8) 0.0200(7) 0.091(4) Uani 0.201(9) 1 d D U P A 2
C42A_1 C 1.078(3) 0.6239(12) -0.0060(11) 0.138(11) Uani 0.201(9) 1 d D U P A 2
H42D_1 H 1.125316 0.651763 -0.007044 0.207 Uiso 0.201(9) 1 calc R U P A 2
H42E_1 H 1.064163 0.612546 -0.035538 0.207 Uiso 0.201(9) 1 calc R U P A 2
H42F_1 H 1.006736 0.631787 0.007559 0.207 Uiso 0.201(9) 1 calc R U P A 2
C43A_1 C 1.247(2) 0.5734(11) -0.0019(10) 0.107(9) Uani 0.201(9) 1 d D U P A 2
H43D_1 H 1.284232 0.549103 0.015063 0.160 Uiso 0.201(9) 1 calc R U P A 2
H43E_1 H 1.231274 0.561812 -0.031270 0.160 Uiso 0.201(9) 1 calc R U P A 2
H43F_1 H 1.294692 0.601028 -0.003531 0.160 Uiso 0.201(9) 1 calc R U P A 2
C44A_1 C 1.058(2) 0.5447(11) 0.0203(15) 0.145(14) Uani 0.201(9) 1 d D U P A 2
H44D_1 H 1.092502 0.519405 0.037069 0.217 Uiso 0.201(9) 1 calc R U P A 2
H44E_1 H 0.986999 0.553481 0.033591 0.217 Uiso 0.201(9) 1 calc R U P A 2
H44F_1 H 1.044427 0.534240 -0.009505 0.217 Uiso 0.201(9) 1 calc R U P A 2
C61A_1 C 0.2940(14) 0.3125(6) 0.1327(5) 0.064(3) Uani 0.318(6) 1 d D U P B 2
C62A_1 C 0.3975(8) 0.3148(4) 0.1126(4) 0.066(3) Uani 0.318(6) 1 d D U P B 2
H62A_1 H 0.459744 0.299436 0.125485 0.079 Uiso 0.318(6) 1 calc R U P B 2
C63A_1 C 0.4112(9) 0.3385(4) 0.0750(5) 0.070(3) Uani 0.318(6) 1 d D U P B 2
H63A_1 H 0.483071 0.339369 0.062251 0.083 Uiso 0.318(6) 1 calc R U P B 2
C64A_1 C 0.3210(14) 0.3622(6) 0.0540(5) 0.077(3) Uani 0.318(6) 1 d D U P B 2
C65A_1 C 0.2201(10) 0.3605(5) 0.0755(5) 0.077(3) Uani 0.318(6) 1 d D U P B 2
H65A_1 H 0.158253 0.376803 0.063450 0.092 Uiso 0.318(6) 1 calc R U P B 2
C66A_1 C 0.2054(9) 0.3368(4) 0.1129(5) 0.073(3) Uani 0.318(6) 1 d D U P B 2
H66A_1 H 0.133953 0.336476 0.125962 0.088 Uiso 0.318(6) 1 calc R U P B 2
C67A_1 C 0.3281(15) 0.3872(8) 0.0100(6) 0.093(4) Uani 0.318(6) 1 d D U P B 2
C68A_1 C 0.275(4) 0.4356(9) 0.0142(11) 0.26(2) Uani 0.318(6) 1 d D U P B 2
H68D_1 H 0.197171 0.432261 0.023324 0.387 Uiso 0.318(6) 1 calc R U P B 2
H68E_1 H 0.316311 0.453924 0.035780 0.387 Uiso 0.318(6) 1 calc R U P B 2
H68F_1 H 0.277101 0.451532 -0.013909 0.387 Uiso 0.318(6) 1 calc R U P B 2
C69A_1 C 0.4481(14) 0.3914(15) -0.0041(10) 0.201(18) Uani 0.318(6) 1 d D U P B
2
H69D_1 H 0.480879 0.360181 -0.006550 0.301 Uiso 0.318(6) 1 calc R U P B 2
H69E_1 H 0.451063 0.407142 -0.032219 0.301 Uiso 0.318(6) 1 calc R U P B 2
H69F_1 H 0.490273 0.409533 0.017470 0.301 Uiso 0.318(6) 1 calc R U P B 2
C70A_1 C 0.258(2) 0.3622(15) -0.0251(9) 0.187(16) Uani 0.318(6) 1 d D U P B 2
H70D_1 H 0.180117 0.359788 -0.015400 0.280 Uiso 0.318(6) 1 calc R U P B 2
H70E_1 H 0.260198 0.380027 -0.052140 0.280 Uiso 0.318(6) 1 calc R U P B 2
H70F_1 H 0.287694 0.330844 -0.029929 0.280 Uiso 0.318(6) 1 calc R U P B 2
C84A_1 C 0.5083(11) 0.6566(4) 0.3630(4) 0.086(3) Uani 0.345(9) 1 d D U P C 2
H84C_1 H 0.488730 0.687778 0.351359 0.103 Uiso 0.345(9) 1 calc R U P C 2
H84D_1 H 0.581680 0.659245 0.377832 0.103 Uiso 0.345(9) 1 calc R U P C 2
C85A_1 C 0.4212(18) 0.6421(6) 0.3958(6) 0.110(6) Uani 0.345(9) 1 d D U P C 2
H85C_1 H 0.346094 0.647758 0.383207 0.133 Uiso 0.345(9) 1 calc R U P C 2
H85D_1 H 0.428393 0.608236 0.401259 0.133 Uiso 0.345(9) 1 calc R U P C 2
C86A_1 C 0.431(3) 0.6678(7) 0.4386(6) 0.153(9) Uani 0.345(9) 1 d D U P C 2
H86C_1 H 0.376286 0.654284 0.459057 0.184 Uiso 0.345(9) 1 calc R U P C 2
H86D_1 H 0.506257 0.662757 0.450824 0.184 Uiso 0.345(9) 1 calc R U P C 2
C87A_1 C 0.410(2) 0.7196(6) 0.4349(9) 0.147(8) Uani 0.345(9) 1 d D U P C 2
H87C_1 H 0.415419 0.733769 0.464116 0.176 Uiso 0.345(9) 1 calc R U P C 2
H87D_1 H 0.468403 0.733693 0.416710 0.176 Uiso 0.345(9) 1 calc R U P C 2
C88A_1 C 0.297(2) 0.7312(8) 0.4156(14) 0.187(15) Uani 0.345(9) 1 d D U P C 2
H88C_1 H 0.238594 0.719340 0.435146 0.225 Uiso 0.345(9) 1 calc R U P C 2
H88D_1 H 0.289024 0.714651 0.387578 0.225 Uiso 0.345(9) 1 calc R U P C 2
C89A_1 C 0.277(2) 0.7826(10) 0.4080(18) 0.161(16) Uani 0.345(9) 1 d D U P C 2
H89C_1 H 0.320738 0.793180 0.382698 0.193 Uiso 0.345(9) 1 calc R U P C 2
H89D_1 H 0.302190 0.800590 0.433678 0.193 Uiso 0.345(9) 1 calc R U P C 2
C90A_1 C 0.152(2) 0.7911(8) 0.3996(10) 0.148(8) Uani 0.345(9) 1 d D U P C 2
H90D_1 H 0.139448 0.824502 0.394687 0.222 Uiso 0.345(9) 1 calc R U P C 2
H90E_1 H 0.128106 0.773507 0.373985 0.222 Uiso 0.345(9) 1 calc R U P C 2
H90F_1 H 0.109602 0.780900 0.424845 0.222 Uiso 0.345(9) 1 calc R U P C 2
C199_1 C 1.1125(15) 0.2610(6) 0.5364(6) 0.139(6) Uani 0.440(14) 1 d D U P D 2
H99C_1 H 1.073118 0.290490 0.543032 0.167 Uiso 0.440(14) 1 calc R U P D 2
H99D_1 H 1.101957 0.240891 0.562080 0.167 Uiso 0.440(14) 1 calc R U P D 2
C200_1 C 1.2322(15) 0.2739(8) 0.5385(8) 0.161(7) Uani 0.440(14) 1 d D U P D 2
H10D_1 H 1.248924 0.288111 0.566744 0.241 Uiso 0.440(14) 1 calc R U P D 2
H10E_1 H 1.278023 0.245943 0.534771 0.241 Uiso 0.440(14) 1 calc R U P D 2
H10F_1 H 1.248728 0.296326 0.515422 0.241 Uiso 0.440(14) 1 calc R U P D 2
C1_2 C 0.8805(10) 0.4260(2) 0.1173(2) 0.135(3) Uani 1 1 d . . . . .
H1_2 H 0.841730 0.397095 0.117541 0.163 Uiso 1 1 calc R U . . .
C2_2 C 1.0022(10) 0.4272(5) 0.1151(3) 0.160(4) Uani 1 1 d . . . . .
H2_2 H 1.042793 0.398943 0.111963 0.192 Uiso 1 1 calc R U . . .
C3_2 C 1.0532(9) 0.4650(4) 0.1173(3) 0.147(3) Uani 1 1 d . . . . .
H3_2 H 1.132461 0.464740 0.117876 0.176 Uiso 1 1 calc R U . . .
C4_2 C 0.9988(6) 0.5066(3) 0.1189(2) 0.115(2) Uani 1 1 d . . . . .
H4_2 H 1.041958 0.534394 0.119353 0.138 Uiso 1 1 calc R U . . .
C5_2 C 0.8817(5) 0.51057(18) 0.12007(19) 0.0876(13) Uani 1 1 d . . . . .
C6_2 C 0.8265(4) 0.55628(15) 0.12429(18) 0.0786(12) Uani 1 1 d . . . . .
C7_2 C 0.8905(5) 0.59744(19) 0.1268(2) 0.0953(15) Uani 1 1 d . . . . .
H7_2 H 0.969462 0.595458 0.125147 0.114 Uiso 1 1 calc R U . . .
C8_2 C 0.8420(6) 0.63964(18) 0.1313(2) 0.1058(18) Uani 1 1 d . . . . .
H8_2 H 0.886826 0.666952 0.132291 0.127 Uiso 1 1 calc R U . . .
C9_2 C 0.7273(7) 0.64328(19) 0.1347(2) 0.109(2) Uani 1 1 d . . . . .
H9_2 H 0.693644 0.672911 0.138965 0.131 Uiso 1 1 calc R U . . .
C10_2 C 0.6617(5) 0.6036(2) 0.1318(2) 0.1042(17) Uani 1 1 d . . . . .
H10_2 H 0.582850 0.606298 0.133440 0.125 Uiso 1 1 calc R U . . .
C11_2 C 0.7104(4) 0.55909(19) 0.12639(18) 0.0861(13) Uani 1 1 d . . . . .
C12_2 C 0.6436(5) 0.5160(3) 0.1230(2) 0.1018(18) Uani 1 1 d . . . . .
C13_2 C 0.5289(6) 0.5164(4) 0.1237(3) 0.133(3) Uani 1 1 d . . . . .
H13_2 H 0.487840 0.544671 0.125128 0.160 Uiso 1 1 calc R U . . .
C14_2 C 0.4715(6) 0.4696(5) 0.1220(2) 0.171(5) Uani 1 1 d . . . . .
H14_2 H 0.392600 0.466171 0.122376 0.206 Uiso 1 1 calc R U . . .
C15_2 C 0.5452(10) 0.4312(4) 0.1200(3) 0.147(3) Uani 1 1 d . . . . .
H15_2 H 0.509226 0.401658 0.119362 0.177 Uiso 1 1 calc R U . . .
C16_2 C 0.6432(8) 0.4292(3) 0.1189(3) 0.124(2) Uani 1 1 d . . . . .
H16_2 H 0.681682 0.400338 0.117149 0.149 Uiso 1 1 calc R U . . .
C17_2 C 0.7006(7) 0.4724(2) 0.1202(2) 0.108(2) Uani 1 1 d . . . . .
C18_2 C 0.8195(6) 0.47009(19) 0.1190(2) 0.1006(17) Uani 1 1 d . . . . .
C1_101 C 0.7191(18) 0.3668(5) 0.3310(5) 0.207(7) Uani 0.725(11) 1 d D U P E 1
H1A_101 H 0.638317 0.361553 0.331783 0.310 Uiso 0.725(11) 1 calc R U P E 1
H1B_101 H 0.747917 0.356844 0.302838 0.310 Uiso 0.725(11) 1 calc R U P E 1
H1C_101 H 0.755441 0.348758 0.354120 0.310 Uiso 0.725(11) 1 calc R U P E 1
C2_101 C 0.7419(12) 0.4154(4) 0.3372(4) 0.181(5) Uani 0.725(11) 1 d DG U P E 1
C3_101 C 0.8532(10) 0.4291(5) 0.3370(4) 0.194(6) Uani 0.725(11) 1 d DG U P E 1
H3_101 H 0.910384 0.406457 0.333966 0.232 Uiso 0.725(11) 1 calc R U P E 1
C4_101 C 0.8807(11) 0.4760(6) 0.3412(6) 0.256(11) Uani 0.725(11) 1 d DG U P E 1
H4_101 H 0.956786 0.485406 0.341065 0.307 Uiso 0.725(11) 1 calc R U P E 1
C5_101 C 0.7970(15) 0.5092(4) 0.3456(5) 0.235(8) Uani 0.725(11) 1 d DG U P E 1
H5_101 H 0.815870 0.541280 0.348511 0.282 Uiso 0.725(11) 1 calc R U P E 1
C6_101 C 0.6858(13) 0.4955(4) 0.3458(5) 0.219(9) Uani 0.725(11) 1 d DG U P E 1
H6_101 H 0.628550 0.518206 0.348857 0.262 Uiso 0.725(11) 1 calc R U P E 1
C7_101 C 0.6582(9) 0.4486(5) 0.3416(5) 0.216(8) Uani 0.725(11) 1 d DG U P E 1
H7_101 H 0.582145 0.439258 0.341757 0.259 Uiso 0.725(11) 1 calc R U P E 1
C1_102 C 0.621(2) 0.4919(10) 0.4702(10) 0.178(8) Uani 0.5 1 d D U P F -1
H1A_102 H 0.635420 0.523530 0.459579 0.266 Uiso 0.5 1 calc R U P F -1
H1B_102 H 0.684606 0.480926 0.487312 0.266 Uiso 0.5 1 calc R U P F -1
H1C_102 H 0.608411 0.470979 0.445443 0.266 Uiso 0.5 1 calc R U P F -1
C2_102 C 0.5220(14) 0.4924(4) 0.4970(7) 0.152(5) Uani 0.5 1 d DG U P F -1
C3_102 C 0.4842(13) 0.4513(3) 0.5158(6) 0.156(6) Uani 0.5 1 d DG U P F -1
H3_102 H 0.526949 0.423521 0.513438 0.187 Uiso 0.5 1 calc R U P F -1
C4_102 C 0.3838(14) 0.4509(4) 0.5380(5) 0.175(7) Uani 0.5 1 d DG U P F -1
H4_102 H 0.357898 0.422808 0.550826 0.210 Uiso 0.5 1 calc R U P F -1
C5_102 C 0.3212(13) 0.4915(5) 0.5414(7) 0.172(8) Uani 0.5 1 d DG U P F -1
H5_102 H 0.252525 0.491229 0.556562 0.206 Uiso 0.5 1 calc R U P F -1
C6_102 C 0.3590(14) 0.5326(4) 0.5226(6) 0.147(6) Uani 0.5 1 d DG U P F -1
H6_102 H 0.316202 0.560364 0.524910 0.176 Uiso 0.5 1 calc R U P F -1
C7_102 C 0.4594(15) 0.5330(3) 0.5004(7) 0.163(8) Uani 0.5 1 d DG U P F -1
H7_102 H 0.485253 0.561078 0.487521 0.195 Uiso 0.5 1 calc R U P F -1
C1_103 C 0.1303(10) 0.4146(3) 0.4269(4) 0.179(4) Uani 1 1 d D U . . .
H1A_103 H 0.072952 0.398554 0.409605 0.268 Uiso 1 1 calc R U . . .
H1B_103 H 0.172125 0.391657 0.444115 0.268 Uiso 1 1 calc R U . . .
H1C_103 H 0.094697 0.437076 0.446278 0.268 Uiso 1 1 calc R U . . .
C2_103 C 0.2041(6) 0.4383(2) 0.3990(3) 0.1264(19) Uani 1 1 d D U . . .
C3_103 C 0.2930(7) 0.4640(3) 0.4128(3) 0.128(2) Uani 1 1 d D U . . .
H3_103 H 0.306190 0.466916 0.443081 0.154 Uiso 1 1 calc R U . . .
C4_103 C 0.3648(8) 0.4858(3) 0.3846(3) 0.146(3) Uani 1 1 d D U . . .
H4_103 H 0.425654 0.503248 0.396148 0.175 Uiso 1 1 calc R U . . .
C5_103 C 0.3512(6) 0.4832(2) 0.3411(3) 0.124(2) Uani 1 1 d D U . . .
H5_103 H 0.401447 0.497885 0.321712 0.149 Uiso 1 1 calc R U . . .
C6_103 C 0.2586(5) 0.4577(2) 0.3262(3) 0.1101(17) Uani 1 1 d D U . . .
H6_103 H 0.245476 0.456039 0.295851 0.132 Uiso 1 1 calc R U . . .
C7_103 C 0.1874(6) 0.4354(2) 0.3525(3) 0.1169(18) Uani 1 1 d D U . . .
H7_103 H 0.126922 0.417998 0.340701 0.140 Uiso 1 1 calc R U . . .
C1_104 C 0.617(2) 0.4252(7) 0.3394(17) 0.143(11) Uani 0.275(11) 1 d D U P E 2
H1A_104 H 0.659092 0.395772 0.338707 0.214 Uiso 0.275(11) 1 calc R U P E 2
H1B_104 H 0.568714 0.425506 0.364771 0.214 Uiso 0.275(11) 1 calc R U P E 2
H1C_104 H 0.572072 0.428102 0.312969 0.214 Uiso 0.275(11) 1 calc R U P E 2
C2_104 C 0.6963(13) 0.4645(4) 0.3422(6) 0.107(6) Uani 0.275(11) 1 d DG U P E 2
C3_104 C 0.6667(9) 0.5114(5) 0.3438(7) 0.101(6) Uani 0.275(11) 1 d DG U P E 2
H3_104 H 0.590271 0.520055 0.344655 0.121 Uiso 0.275(11) 1 calc R U P E 2
C4_104 C 0.7491(10) 0.5455(4) 0.3442(6) 0.101(6) Uani 0.275(11) 1 d DG U P E 2
H4_104 H 0.728868 0.577572 0.345327 0.122 Uiso 0.275(11) 1 calc R U P E 2
C5_104 C 0.8610(10) 0.5329(4) 0.3430(6) 0.106(7) Uani 0.275(11) 1 d DG U P E 2
H5_104 H 0.917231 0.556209 0.343248 0.127 Uiso 0.275(11) 1 calc R U P E 2
C6_104 C 0.8905(11) 0.4860(5) 0.3413(5) 0.096(5) Uani 0.275(11) 1 d DG U P E 2
H6_104 H 0.966997 0.477329 0.340497 0.115 Uiso 0.275(11) 1 calc R U P E 2
C7_104 C 0.8082(15) 0.4518(4) 0.3409(5) 0.110(6) Uani 0.275(11) 1 d DG U P E 2
H7_104 H 0.828401 0.419811 0.339825 0.132 Uiso 0.275(11) 1 calc R U P E 2


_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
O1_1 C25_1 1.219(4) . ?
O2_1 C26_1 1.205(3) . ?
O3_1 C27_1 1.216(3) . ?
O4_1 C28_1 1.213(4) . ?
N1_1 C25_1 1.401(4) . ?
N1_1 C26_1 1.415(4) . ?
N1_1 C29_1 1.455(4) . ?
N2_1 C27_1 1.398(4) . ?
N2_1 C28_1 1.413(4) . ?
N2_1 C55_1 1.448(3) . ?
C1_1 C2_1 1.376(4) . ?
C1_1 C23_1 1.415(4) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.415(4) . ?
C2_1 C25_1 1.476(4) . ?
C3_1 C4_1 1.409(4) . ?
C3_1 C5_1 1.413(4) . ?
C4_1 C8_1 1.421(4) . ?
C4_1 C24_1 1.428(4) . ?
C5_1 C6_1 1.375(4) . ?
C5_1 C26_1 1.482(4) . ?
C6_1 C7_1 1.421(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.417(4) . ?
C7_1 C9_1 1.439(4) . ?
C8_1 C12_1 1.420(4) . ?
C9_1 C10_1 1.368(4) . ?
C9_1 C81_1 1.505(4) . ?
C10_1 C11_1 1.418(4) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.415(4) . ?
C11_1 C13_1 1.419(4) . ?
C12_1 C16_1 1.416(4) . ?
C13_1 C14_1 1.370(4) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.418(4) . ?
C14_1 C27_1 1.482(4) . ?
C15_1 C16_1 1.410(4) . ?
C15_1 C17_1 1.415(4) . ?
C16_1 C20_1 1.430(4) . ?
C17_1 C18_1 1.372(4) . ?
C17_1 C28_1 1.472(4) . ?
C18_1 C19_1 1.415(4) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.417(4) . ?
C19_1 C21_1 1.443(4) . ?
C20_1 C24_1 1.417(4) . ?
C21_1 C22_1 1.368(4) . ?
C21_1 C91_1 1.504(4) . ?
C22_1 C23_1 1.422(4) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.410(4) . ?
C29_1 C30_1 1.388(6) . ?
C29_1 C34_1 1.390(6) . ?
C30_1 C31_1 1.406(4) . ?
C30_1 C35_1 1.473(8) . ?
C30_1 C35A_1 1.514(14) . ?
C31_1 C32_1 1.369(7) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.378(7) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.409(4) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C45_1 1.476(7) . ?
C35_1 C40_1 1.384(9) . ?
C35_1 C36_1 1.390(8) . ?
C36_1 C37_1 1.382(9) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.385(10) . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.419(8) . ?
C38_1 C41_1 1.543(10) . ?
C39_1 C40_1 1.384(9) . ?
C39_1 H39_1 0.9500 . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.514(10) . ?
C41_1 C44_1 1.521(11) . ?
C41_1 C43_1 1.547(11) . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 H43A_1 0.9800 . ?
C43_1 H43B_1 0.9800 . ?
C43_1 H43C_1 0.9800 . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?
C45_1 C50_1 1.399(5) . ?
C45_1 C46_1 1.402(6) . ?
C46_1 C47_1 1.349(8) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.417(7) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C49_1 1.388(9) . ?
C48_1 C51_1 1.542(10) . ?
C49_1 C50_1 1.393(8) . ?
C49_1 H49_1 0.9500 . ?
C50_1 H50_1 0.9500 . ?
C51_1 C52_1 1.478(12) . ?
C51_1 C53_1 1.546(10) . ?
C51_1 C54_1 1.588(12) . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C53_1 H53A_1 0.9800 . ?
C53_1 H53B_1 0.9800 . ?
C53_1 H53C_1 0.9800 . ?
C54_1 H54A_1 0.9800 . ?
C54_1 H54B_1 0.9800 . ?
C54_1 H54C_1 0.9800 . ?
C55_1 C56_1 1.394(6) . ?
C55_1 C60_1 1.398(6) . ?
C56_1 C57_1 1.397(4) . ?
C56_1 C61A_1 1.486(12) . ?
C56_1 C61_1 1.490(8) . ?
C57_1 C58_1 1.381(6) . ?
C57_1 H57_1 0.9500 . ?
C58_1 C59_1 1.384(6) . ?
C58_1 H58_1 0.9500 . ?
C59_1 C60_1 1.399(4) . ?
C59_1 H59_1 0.9500 . ?
C60_1 C71_1 1.487(6) . ?
C61_1 C66_1 1.399(9) . ?
C61_1 C62_1 1.408(10) . ?
C62_1 C63_1 1.343(10) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.415(10) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.382(10) . ?
C64_1 C67_1 1.529(9) . ?
C65_1 C66_1 1.362(10) . ?
C65_1 H65_1 0.9500 . ?
C66_1 H66_1 0.9500 . ?
C67_1 C68_1 1.512(12) . ?
C67_1 C69_1 1.534(10) . ?
C67_1 C70_1 1.547(14) . ?
C68_1 H68A_1 0.9800 . ?
C68_1 H68B_1 0.9800 . ?
C68_1 H68C_1 0.9800 . ?
C69_1 H69A_1 0.9800 . ?
C69_1 H69B_1 0.9800 . ?
C69_1 H69C_1 0.9800 . ?
C70_1 H70A_1 0.9800 . ?
C70_1 H70B_1 0.9800 . ?
C70_1 H70C_1 0.9800 . ?
C71_1 C76_1 1.391(5) . ?
C71_1 C72_1 1.395(5) . ?
C72_1 C73_1 1.359(7) . ?
C72_1 H72_1 0.9500 . ?
C73_1 C74_1 1.398(7) . ?
C73_1 H73_1 0.9500 . ?
C74_1 C75_1 1.393(7) . ?
C74_1 C77_1 1.500(9) . ?
C75_1 C76_1 1.382(7) . ?
C75_1 H75_1 0.9500 . ?
C76_1 H76_1 0.9500 . ?
C77_1 C78_1 1.443(12) . ?
C77_1 C79_1 1.485(11) . ?
C77_1 C80_1 1.540(18) . ?
C78_1 H78A_1 0.9800 . ?
C78_1 H78B_1 0.9800 . ?
C78_1 H78C_1 0.9800 . ?
C79_1 H79A_1 0.9800 . ?
C79_1 H79B_1 0.9800 . ?
C79_1 H79C_1 0.9800 . ?
C80_1 H80A_1 0.9800 . ?
C80_1 H80B_1 0.9800 . ?
C80_1 H80C_1 0.9800 . ?
C81_1 C82_1 1.510(7) . ?
C81_1 H81A_1 0.9900 . ?
C81_1 H81B_1 0.9900 . ?
C82_1 C83_1 1.511(7) . ?
C82_1 H82A_1 0.9900 . ?
C82_1 H82B_1 0.9900 . ?
C83_1 C84A_1 1.442(12) . ?
C83_1 C84_1 1.621(10) . ?
C83_1 H83A_1 0.9900 . ?
C83_1 H83B_1 0.9900 . ?
C83_1 H83C_1 0.9900 . ?
C83_1 H83D_1 0.9900 . ?
C84_1 C85_1 1.530(11) . ?
C84_1 H84A_1 0.9900 . ?
C84_1 H84B_1 0.9900 . ?
C85_1 C86_1 1.515(11) . ?
C85_1 H85A_1 0.9900 . ?
C85_1 H85B_1 0.9900 . ?
C86_1 C87_1 1.492(10) . ?
C86_1 H86A_1 0.9900 . ?
C86_1 H86B_1 0.9900 . ?
C87_1 C88_1 1.512(10) . ?
C87_1 H87A_1 0.9900 . ?
C87_1 H87B_1 0.9900 . ?
C88_1 C89_1 1.501(10) . ?
C88_1 H88A_1 0.9900 . ?
C88_1 H88B_1 0.9900 . ?
C89_1 C90_1 1.533(14) . ?
C89_1 H89A_1 0.9900 . ?
C89_1 H89B_1 0.9900 . ?
C90_1 H90A_1 0.9800 . ?
C90_1 H90B_1 0.9800 . ?
C90_1 H90C_1 0.9800 . ?
C91_1 C92_1 1.518(7) . ?
C91_1 H91A_1 0.9900 . ?
C91_1 H91B_1 0.9900 . ?
C92_1 C93_1 1.515(7) . ?
C92_1 H92A_1 0.9900 . ?
C92_1 H92B_1 0.9900 . ?
C93_1 C94_1 1.521(7) . ?
C93_1 H93A_1 0.9900 . ?
C93_1 H93B_1 0.9900 . ?
C94_1 C95_1 1.529(9) . ?
C94_1 H94A_1 0.9900 . ?
C94_1 H94B_1 0.9900 . ?
C95_1 C96_1 1.536(10) . ?
C95_1 H95A_1 0.9900 . ?
C95_1 H95B_1 0.9900 . ?
C96_1 C97_1 1.495(11) . ?
C96_1 H96A_1 0.9900 . ?
C96_1 H96B_1 0.9900 . ?
C97_1 C98_1 1.533(12) . ?
C97_1 H97A_1 0.9900 . ?
C97_1 H97B_1 0.9900 . ?
C98_1 C99_1 1.437(12) . ?
C98_1 C199_1 1.587(15) . ?
C98_1 H98A_1 0.9900 . ?
C98_1 H98B_1 0.9900 . ?
C98_1 H98C_1 0.9900 . ?
C98_1 H98D_1 0.9900 . ?
C99_1 C100_1 1.460(14) . ?
C99_1 H99A_1 0.9900 . ?
C99_1 H99B_1 0.9900 . ?
C100_1 H10A_1 0.9800 . ?
C100_1 H10B_1 0.9800 . ?
C100_1 H10C_1 0.9800 . ?
C35A_1 C36A_1 1.3900 . ?
C35A_1 C40A_1 1.3900 . ?
C36A_1 C37A_1 1.3900 . ?
C36A_1 H36A_1 0.9500 . ?
C37A_1 C38A_1 1.3900 . ?
C37A_1 H37A_1 0.9500 . ?
C38A_1 C39A_1 1.3900 . ?
C38A_1 C41A_1 1.567(16) . ?
C39A_1 C40A_1 1.3900 . ?
C39A_1 H39A_1 0.9500 . ?
C40A_1 H40A_1 0.9500 . ?
C41A_1 C42A_1 1.50(2) . ?
C41A_1 C44A_1 1.519(19) . ?
C41A_1 C43A_1 1.545(19) . ?
C42A_1 H42D_1 0.9800 . ?
C42A_1 H42E_1 0.9800 . ?
C42A_1 H42F_1 0.9800 . ?
C43A_1 H43D_1 0.9800 . ?
C43A_1 H43E_1 0.9800 . ?
C43A_1 H43F_1 0.9800 . ?
C44A_1 H44D_1 0.9800 . ?
C44A_1 H44E_1 0.9800 . ?
C44A_1 H44F_1 0.9800 . ?
C61A_1 C62A_1 1.393(15) . ?
C61A_1 C66A_1 1.405(15) . ?
C62A_1 C63A_1 1.355(15) . ?
C62A_1 H62A_1 0.9500 . ?
C63A_1 C64A_1 1.428(15) . ?
C63A_1 H63A_1 0.9500 . ?
C64A_1 C65A_1 1.386(16) . ?
C64A_1 C67A_1 1.537(15) . ?
C65A_1 C66A_1 1.351(15) . ?
C65A_1 H65A_1 0.9500 . ?
C66A_1 H66A_1 0.9500 . ?
C67A_1 C69A_1 1.510(18) . ?
C67A_1 C68A_1 1.53(2) . ?
C67A_1 C70A_1 1.54(2) . ?
C68A_1 H68D_1 0.9800 . ?
C68A_1 H68E_1 0.9800 . ?
C68A_1 H68F_1 0.9800 . ?
C69A_1 H69D_1 0.9800 . ?
C69A_1 H69E_1 0.9800 . ?
C69A_1 H69F_1 0.9800 . ?
C70A_1 H70D_1 0.9800 . ?
C70A_1 H70E_1 0.9800 . ?
C70A_1 H70F_1 0.9800 . ?
C84A_1 C85A_1 1.518(13) . ?
C84A_1 H84C_1 0.9900 . ?
C84A_1 H84D_1 0.9900 . ?
C85A_1 C86A_1 1.513(14) . ?
C85A_1 H85C_1 0.9900 . ?
C85A_1 H85D_1 0.9900 . ?
C86A_1 C87A_1 1.511(13) . ?
C86A_1 H86C_1 0.9900 . ?
C86A_1 H86D_1 0.9900 . ?
C87A_1 C88A_1 1.506(14) . ?
C87A_1 H87C_1 0.9900 . ?
C87A_1 H87D_1 0.9900 . ?
C88A_1 C89A_1 1.508(15) . ?
C88A_1 H88C_1 0.9900 . ?
C88A_1 H88D_1 0.9900 . ?
C89A_1 C90A_1 1.536(15) . ?
C89A_1 H89C_1 0.9900 . ?
C89A_1 H89D_1 0.9900 . ?
C90A_1 H90D_1 0.9800 . ?
C90A_1 H90E_1 0.9800 . ?
C90A_1 H90F_1 0.9800 . ?
C199_1 C200_1 1.481(17) . ?
C199_1 H99C_1 0.9900 . ?
C199_1 H99D_1 0.9900 . ?
C200_1 H10D_1 0.9800 . ?
C200_1 H10E_1 0.9800 . ?
C200_1 H10F_1 0.9800 . ?
C1_2 C18_2 1.461(10) . ?
C1_2 C2_2 1.461(14) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.244(15) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.361(10) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.407(9) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C18_2 1.380(8) . ?
C5_2 C6_2 1.475(7) . ?
C6_2 C11_2 1.395(7) . ?
C6_2 C7_2 1.409(7) . ?
C7_2 C8_2 1.350(8) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.382(10) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.386(10) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.412(8) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.476(8) . ?
C12_2 C13_2 1.375(9) . ?
C12_2 C17_2 1.426(10) . ?
C13_2 C14_2 1.508(14) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.413(15) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.176(12) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.416(9) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.427(10) . ?
C1_101 C2_101 1.433(14) . ?
C1_101 H1A_101 0.9800 . ?
C1_101 H1B_101 0.9800 . ?
C1_101 H1C_101 0.9800 . ?
C2_101 C3_101 1.3900 . ?
C2_101 C7_101 1.3900 . ?
C3_101 C4_101 1.3900 . ?
C3_101 H3_101 0.9500 . ?
C4_101 C5_101 1.3900 . ?
C4_101 H4_101 0.9500 . ?
C5_101 C6_101 1.3900 . ?
C5_101 H5_101 0.9500 . ?
C6_101 C7_101 1.3900 . ?
C6_101 H6_101 0.9500 . ?
C7_101 H7_101 0.9500 . ?
C1_102 C2_102 1.448(15) . ?
C1_102 H1A_102 0.9800 . ?
C1_102 H1B_102 0.9800 . ?
C1_102 H1C_102 0.9800 . ?
C2_102 C3_102 1.3900 . ?
C2_102 C7_102 1.3900 . ?
C3_102 C4_102 1.3900 . ?
C3_102 H3_102 0.9500 . ?
C4_102 C5_102 1.3900 . ?
C4_102 H4_102 0.9500 . ?
C5_102 C6_102 1.3900 . ?
C5_102 H5_102 0.9500 . ?
C6_102 C7_102 1.3900 . ?
C6_102 H6_102 0.9500 . ?
C7_102 H7_102 0.9500 . ?
C1_103 C2_103 1.414(11) . ?
C1_103 H1A_103 0.9800 . ?
C1_103 H1B_103 0.9800 . ?
C1_103 H1C_103 0.9800 . ?
C2_103 C3_103 1.360(9) . ?
C2_103 C7_103 1.448(9) . ?
C3_103 C4_103 1.379(10) . ?
C3_103 H3_103 0.9500 . ?
C4_103 C5_103 1.353(10) . ?
C4_103 H4_103 0.9500 . ?
C5_103 C6_103 1.403(9) . ?
C5_103 H5_103 0.9500 . ?
C6_103 C7_103 1.342(8) . ?
C6_103 H6_103 0.9500 . ?
C7_103 H7_103 0.9500 . ?
C1_104 C2_104 1.473(16) . ?
C1_104 H1A_104 0.9800 . ?
C1_104 H1B_104 0.9800 . ?
C1_104 H1C_104 0.9800 . ?
C2_104 C3_104 1.3900 . ?
C2_104 C7_104 1.3900 . ?
C3_104 C4_104 1.3900 . ?
C3_104 H3_104 0.9500 . ?
C4_104 C5_104 1.3900 . ?
C4_104 H4_104 0.9500 . ?
C5_104 C6_104 1.3900 . ?
C5_104 H5_104 0.9500 . ?
C6_104 C7_104 1.3900 . ?
C6_104 H6_104 0.9500 . ?
C7_104 H7_104 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
C25_1 N1_1 C26_1 125.7(2) . . ?
C25_1 N1_1 C29_1 119.3(2) . . ?
C26_1 N1_1 C29_1 114.7(2) . . ?
C27_1 N2_1 C28_1 125.4(2) . . ?
C27_1 N2_1 C55_1 119.2(2) . . ?
C28_1 N2_1 C55_1 115.4(2) . . ?
C2_1 C1_1 C23_1 120.8(3) . . ?
C2_1 C1_1 H1_1 119.6 . . ?
C23_1 C1_1 H1_1 119.6 . . ?
C1_1 C2_1 C3_1 120.6(3) . . ?
C1_1 C2_1 C25_1 119.5(3) . . ?
C3_1 C2_1 C25_1 119.9(3) . . ?
C4_1 C3_1 C5_1 118.4(2) . . ?
C4_1 C3_1 C2_1 120.0(2) . . ?
C5_1 C3_1 C2_1 121.6(2) . . ?
C3_1 C4_1 C8_1 120.2(2) . . ?
C3_1 C4_1 C24_1 119.1(2) . . ?
C8_1 C4_1 C24_1 120.7(2) . . ?
C6_1 C5_1 C3_1 121.6(2) . . ?
C6_1 C5_1 C26_1 118.5(2) . . ?
C3_1 C5_1 C26_1 119.9(2) . . ?
C5_1 C6_1 C7_1 121.2(3) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C7_1 C6_1 H6_1 119.4 . . ?
C8_1 C7_1 C6_1 117.9(2) . . ?
C8_1 C7_1 C9_1 119.4(2) . . ?
C6_1 C7_1 C9_1 122.6(2) . . ?
C7_1 C8_1 C12_1 120.5(2) . . ?
C7_1 C8_1 C4_1 120.5(2) . . ?
C12_1 C8_1 C4_1 119.0(2) . . ?
C10_1 C9_1 C7_1 119.2(3) . . ?
C10_1 C9_1 C81_1 120.3(3) . . ?
C7_1 C9_1 C81_1 120.5(2) . . ?
C9_1 C10_1 C11_1 122.5(3) . . ?
C9_1 C10_1 H10_1 118.8 . . ?
C11_1 C10_1 H10_1 118.8 . . ?
C12_1 C11_1 C10_1 119.2(2) . . ?
C12_1 C11_1 C13_1 118.9(3) . . ?
C10_1 C11_1 C13_1 121.9(3) . . ?
C11_1 C12_1 C16_1 120.3(2) . . ?
C11_1 C12_1 C8_1 119.3(2) . . ?
C16_1 C12_1 C8_1 120.4(2) . . ?
C14_1 C13_1 C11_1 120.9(3) . . ?
C14_1 C13_1 H13_1 119.6 . . ?
C11_1 C13_1 H13_1 119.6 . . ?
C13_1 C14_1 C15_1 120.9(3) . . ?
C13_1 C14_1 C27_1 119.5(2) . . ?
C15_1 C14_1 C27_1 119.6(2) . . ?
C16_1 C15_1 C17_1 119.1(2) . . ?
C16_1 C15_1 C14_1 119.3(2) . . ?
C17_1 C15_1 C14_1 121.5(2) . . ?
C15_1 C16_1 C12_1 119.7(2) . . ?
C15_1 C16_1 C20_1 119.5(2) . . ?
C12_1 C16_1 C20_1 120.8(2) . . ?
C18_1 C17_1 C15_1 120.9(2) . . ?
C18_1 C17_1 C28_1 119.3(3) . . ?
C15_1 C17_1 C28_1 119.8(2) . . ?
C17_1 C18_1 C19_1 121.8(3) . . ?
C17_1 C18_1 H18_1 119.1 . . ?
C19_1 C18_1 H18_1 119.1 . . ?
C18_1 C19_1 C20_1 117.9(3) . . ?
C18_1 C19_1 C21_1 122.9(3) . . ?
C20_1 C19_1 C21_1 119.2(3) . . ?
C19_1 C20_1 C24_1 120.6(3) . . ?
C19_1 C20_1 C16_1 120.6(2) . . ?
C24_1 C20_1 C16_1 118.8(2) . . ?
C22_1 C21_1 C19_1 118.8(3) . . ?
C22_1 C21_1 C91_1 120.5(3) . . ?
C19_1 C21_1 C91_1 120.7(3) . . ?
C21_1 C22_1 C23_1 122.9(3) . . ?
C21_1 C22_1 H22_1 118.5 . . ?
C23_1 C22_1 H22_1 118.5 . . ?
C24_1 C23_1 C1_1 119.4(3) . . ?
C24_1 C23_1 C22_1 118.7(3) . . ?
C1_1 C23_1 C22_1 121.8(3) . . ?
C23_1 C24_1 C20_1 119.7(3) . . ?
C23_1 C24_1 C4_1 120.1(2) . . ?
C20_1 C24_1 C4_1 120.3(2) . . ?
O1_1 C25_1 N1_1 120.4(2) . . ?
O1_1 C25_1 C2_1 123.1(3) . . ?
N1_1 C25_1 C2_1 116.5(2) . . ?
O2_1 C26_1 N1_1 120.3(3) . . ?
O2_1 C26_1 C5_1 123.6(3) . . ?
N1_1 C26_1 C5_1 116.1(2) . . ?
O3_1 C27_1 N2_1 120.2(2) . . ?
O3_1 C27_1 C14_1 123.0(3) . . ?
N2_1 C27_1 C14_1 116.7(2) . . ?
O4_1 C28_1 N2_1 119.7(2) . . ?
O4_1 C28_1 C17_1 123.7(3) . . ?
N2_1 C28_1 C17_1 116.7(2) . . ?
C30_1 C29_1 C34_1 122.2(3) . . ?
C30_1 C29_1 N1_1 119.6(4) . . ?
C34_1 C29_1 N1_1 118.0(4) . . ?
C29_1 C30_1 C31_1 117.8(4) . . ?
C29_1 C30_1 C35_1 124.2(4) . . ?
C31_1 C30_1 C35_1 118.0(5) . . ?
C29_1 C30_1 C35A_1 125.7(12) . . ?
C31_1 C30_1 C35A_1 116.4(12) . . ?
C32_1 C31_1 C30_1 121.3(4) . . ?
C32_1 C31_1 H31_1 119.3 . . ?
C30_1 C31_1 H31_1 119.3 . . ?
C31_1 C32_1 C33_1 119.9(3) . . ?
C31_1 C32_1 H32_1 120.0 . . ?
C33_1 C32_1 H32_1 120.0 . . ?
C32_1 C33_1 C34_1 120.9(4) . . ?
C32_1 C33_1 H33_1 119.5 . . ?
C34_1 C33_1 H33_1 119.5 . . ?
C29_1 C34_1 C33_1 117.8(4) . . ?
C29_1 C34_1 C45_1 122.5(3) . . ?
C33_1 C34_1 C45_1 119.7(4) . . ?
C40_1 C35_1 C36_1 116.7(6) . . ?
C40_1 C35_1 C30_1 119.8(6) . . ?
C36_1 C35_1 C30_1 123.2(7) . . ?
C37_1 C36_1 C35_1 121.7(7) . . ?
C37_1 C36_1 H36_1 119.1 . . ?
C35_1 C36_1 H36_1 119.1 . . ?
C36_1 C37_1 C38_1 122.1(6) . . ?
C36_1 C37_1 H37_1 118.9 . . ?
C38_1 C37_1 H37_1 118.9 . . ?
C37_1 C38_1 C39_1 116.1(6) . . ?
C37_1 C38_1 C41_1 125.2(6) . . ?
C39_1 C38_1 C41_1 118.7(7) . . ?
C40_1 C39_1 C38_1 120.9(6) . . ?
C40_1 C39_1 H39_1 119.6 . . ?
C38_1 C39_1 H39_1 119.6 . . ?
C39_1 C40_1 C35_1 122.3(6) . . ?
C39_1 C40_1 H40_1 118.9 . . ?
C35_1 C40_1 H40_1 118.9 . . ?
C42_1 C41_1 C44_1 110.5(7) . . ?
C42_1 C41_1 C38_1 109.6(6) . . ?
C44_1 C41_1 C38_1 111.8(6) . . ?
C42_1 C41_1 C43_1 109.1(7) . . ?
C44_1 C41_1 C43_1 106.6(7) . . ?
C38_1 C41_1 C43_1 109.1(6) . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C41_1 C43_1 H43A_1 109.5 . . ?
C41_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C41_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
C41_1 C44_1 H44A_1 109.5 . . ?
C41_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C41_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C50_1 C45_1 C46_1 117.4(5) . . ?
C50_1 C45_1 C34_1 122.0(4) . . ?
C46_1 C45_1 C34_1 120.5(3) . . ?
C47_1 C46_1 C45_1 121.7(4) . . ?
C47_1 C46_1 H46_1 119.1 . . ?
C45_1 C46_1 H46_1 119.1 . . ?
C46_1 C47_1 C48_1 122.2(5) . . ?
C46_1 C47_1 H47_1 118.9 . . ?
C48_1 C47_1 H47_1 118.9 . . ?
C49_1 C48_1 C47_1 116.0(6) . . ?
C49_1 C48_1 C51_1 124.5(5) . . ?
C47_1 C48_1 C51_1 119.5(6) . . ?
C48_1 C49_1 C50_1 122.4(4) . . ?
C48_1 C49_1 H49_1 118.8 . . ?
C50_1 C49_1 H49_1 118.8 . . ?
C49_1 C50_1 C45_1 120.2(5) . . ?
C49_1 C50_1 H50_1 119.9 . . ?
C45_1 C50_1 H50_1 119.9 . . ?
C52_1 C51_1 C48_1 112.3(6) . . ?
C52_1 C51_1 C53_1 111.2(7) . . ?
C48_1 C51_1 C53_1 109.2(7) . . ?
C52_1 C51_1 C54_1 110.8(8) . . ?
C48_1 C51_1 C54_1 106.4(6) . . ?
C53_1 C51_1 C54_1 106.6(7) . . ?
C51_1 C52_1 H52A_1 109.5 . . ?
C51_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C51_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C51_1 C53_1 H53A_1 109.5 . . ?
C51_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C51_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C51_1 C54_1 H54A_1 109.5 . . ?
C51_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
C51_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
C56_1 C55_1 C60_1 122.2(3) . . ?
C56_1 C55_1 N2_1 119.3(3) . . ?
C60_1 C55_1 N2_1 118.1(3) . . ?
C55_1 C56_1 C57_1 117.7(4) . . ?
C55_1 C56_1 C61A_1 123.2(8) . . ?
C57_1 C56_1 C61A_1 118.9(8) . . ?
C55_1 C56_1 C61_1 122.9(5) . . ?
C57_1 C56_1 C61_1 119.4(5) . . ?
C58_1 C57_1 C56_1 121.5(4) . . ?
C58_1 C57_1 H57_1 119.2 . . ?
C56_1 C57_1 H57_1 119.2 . . ?
C57_1 C58_1 C59_1 119.6(3) . . ?
C57_1 C58_1 H58_1 120.2 . . ?
C59_1 C58_1 H58_1 120.2 . . ?
C58_1 C59_1 C60_1 121.1(4) . . ?
C58_1 C59_1 H59_1 119.4 . . ?
C60_1 C59_1 H59_1 119.4 . . ?
C55_1 C60_1 C59_1 117.8(4) . . ?
C55_1 C60_1 C71_1 122.6(3) . . ?
C59_1 C60_1 C71_1 119.5(3) . . ?
C66_1 C61_1 C62_1 116.6(6) . . ?
C66_1 C61_1 C56_1 122.0(7) . . ?
C62_1 C61_1 C56_1 121.2(6) . . ?
C63_1 C62_1 C61_1 121.5(6) . . ?
C63_1 C62_1 H62_1 119.2 . . ?
C61_1 C62_1 H62_1 119.2 . . ?
C62_1 C63_1 C64_1 122.5(7) . . ?
C62_1 C63_1 H63_1 118.8 . . ?
C64_1 C63_1 H63_1 118.8 . . ?
C65_1 C64_1 C63_1 115.1(6) . . ?
C65_1 C64_1 C67_1 120.9(7) . . ?
C63_1 C64_1 C67_1 123.9(7) . . ?
C66_1 C65_1 C64_1 123.6(6) . . ?
C66_1 C65_1 H65_1 118.2 . . ?
C64_1 C65_1 H65_1 118.2 . . ?
C65_1 C66_1 C61_1 120.6(6) . . ?
C65_1 C66_1 H66_1 119.7 . . ?
C61_1 C66_1 H66_1 119.7 . . ?
C68_1 C67_1 C64_1 111.5(7) . . ?
C68_1 C67_1 C69_1 109.7(9) . . ?
C64_1 C67_1 C69_1 108.8(6) . . ?
C68_1 C67_1 C70_1 110.1(7) . . ?
C64_1 C67_1 C70_1 109.6(8) . . ?
C69_1 C67_1 C70_1 107.1(7) . . ?
C67_1 C68_1 H68A_1 109.5 . . ?
C67_1 C68_1 H68B_1 109.5 . . ?
H68A_1 C68_1 H68B_1 109.5 . . ?
C67_1 C68_1 H68C_1 109.5 . . ?
H68A_1 C68_1 H68C_1 109.5 . . ?
H68B_1 C68_1 H68C_1 109.5 . . ?
C67_1 C69_1 H69A_1 109.5 . . ?
C67_1 C69_1 H69B_1 109.5 . . ?
H69A_1 C69_1 H69B_1 109.5 . . ?
C67_1 C69_1 H69C_1 109.5 . . ?
H69A_1 C69_1 H69C_1 109.5 . . ?
H69B_1 C69_1 H69C_1 109.5 . . ?
C67_1 C70_1 H70A_1 109.5 . . ?
C67_1 C70_1 H70B_1 109.5 . . ?
H70A_1 C70_1 H70B_1 109.5 . . ?
C67_1 C70_1 H70C_1 109.5 . . ?
H70A_1 C70_1 H70C_1 109.5 . . ?
H70B_1 C70_1 H70C_1 109.5 . . ?
C76_1 C71_1 C72_1 117.1(4) . . ?
C76_1 C71_1 C60_1 122.8(3) . . ?
C72_1 C71_1 C60_1 120.0(3) . . ?
C73_1 C72_1 C71_1 121.5(4) . . ?
C73_1 C72_1 H72_1 119.2 . . ?
C71_1 C72_1 H72_1 119.2 . . ?
C72_1 C73_1 C74_1 122.4(4) . . ?
C72_1 C73_1 H73_1 118.8 . . ?
C74_1 C73_1 H73_1 118.8 . . ?
C75_1 C74_1 C73_1 116.0(5) . . ?
C75_1 C74_1 C77_1 122.5(5) . . ?
C73_1 C74_1 C77_1 121.4(5) . . ?
C76_1 C75_1 C74_1 122.0(4) . . ?
C76_1 C75_1 H75_1 119.0 . . ?
C74_1 C75_1 H75_1 119.0 . . ?
C75_1 C76_1 C71_1 121.0(4) . . ?
C75_1 C76_1 H76_1 119.5 . . ?
C71_1 C76_1 H76_1 119.5 . . ?
C78_1 C77_1 C79_1 110.1(9) . . ?
C78_1 C77_1 C74_1 114.8(7) . . ?
C79_1 C77_1 C74_1 113.5(6) . . ?
C78_1 C77_1 C80_1 110.1(14) . . ?
C79_1 C77_1 C80_1 99.2(15) . . ?
C74_1 C77_1 C80_1 108.1(7) . . ?
C77_1 C78_1 H78A_1 109.5 . . ?
C77_1 C78_1 H78B_1 109.5 . . ?
H78A_1 C78_1 H78B_1 109.5 . . ?
C77_1 C78_1 H78C_1 109.5 . . ?
H78A_1 C78_1 H78C_1 109.5 . . ?
H78B_1 C78_1 H78C_1 109.5 . . ?
C77_1 C79_1 H79A_1 109.5 . . ?
C77_1 C79_1 H79B_1 109.5 . . ?
H79A_1 C79_1 H79B_1 109.5 . . ?
C77_1 C79_1 H79C_1 109.5 . . ?
H79A_1 C79_1 H79C_1 109.5 . . ?
H79B_1 C79_1 H79C_1 109.5 . . ?
C77_1 C80_1 H80A_1 109.5 . . ?
C77_1 C80_1 H80B_1 109.5 . . ?
H80A_1 C80_1 H80B_1 109.5 . . ?
C77_1 C80_1 H80C_1 109.5 . . ?
H80A_1 C80_1 H80C_1 109.5 . . ?
H80B_1 C80_1 H80C_1 109.5 . . ?
C9_1 C81_1 C82_1 115.1(4) . . ?
C9_1 C81_1 H81A_1 108.5 . . ?
C82_1 C81_1 H81A_1 108.5 . . ?
C9_1 C81_1 H81B_1 108.5 . . ?
C82_1 C81_1 H81B_1 108.5 . . ?
H81A_1 C81_1 H81B_1 107.5 . . ?
C81_1 C82_1 C83_1 114.9(3) . . ?
C81_1 C82_1 H82A_1 108.5 . . ?
C83_1 C82_1 H82A_1 108.5 . . ?
C81_1 C82_1 H82B_1 108.5 . . ?
C83_1 C82_1 H82B_1 108.5 . . ?
H82A_1 C82_1 H82B_1 107.5 . . ?
C84A_1 C83_1 C82_1 110.4(6) . . ?
C82_1 C83_1 C84_1 108.7(5) . . ?
C82_1 C83_1 H83A_1 110.0 . . ?
C84_1 C83_1 H83A_1 110.0 . . ?
C82_1 C83_1 H83B_1 110.0 . . ?
C84_1 C83_1 H83B_1 110.0 . . ?
H83A_1 C83_1 H83B_1 108.3 . . ?
C84A_1 C83_1 H83C_1 109.6 . . ?
C82_1 C83_1 H83C_1 109.6 . . ?
C84A_1 C83_1 H83D_1 109.6 . . ?
C82_1 C83_1 H83D_1 109.6 . . ?
H83C_1 C83_1 H83D_1 108.1 . . ?
C85_1 C84_1 C83_1 115.9(7) . . ?
C85_1 C84_1 H84A_1 108.3 . . ?
C83_1 C84_1 H84A_1 108.3 . . ?
C85_1 C84_1 H84B_1 108.3 . . ?
C83_1 C84_1 H84B_1 108.3 . . ?
H84A_1 C84_1 H84B_1 107.4 . . ?
C86_1 C85_1 C84_1 114.3(9) . . ?
C86_1 C85_1 H85A_1 108.7 . . ?
C84_1 C85_1 H85A_1 108.7 . . ?
C86_1 C85_1 H85B_1 108.7 . . ?
C84_1 C85_1 H85B_1 108.7 . . ?
H85A_1 C85_1 H85B_1 107.6 . . ?
C87_1 C86_1 C85_1 113.5(8) . . ?
C87_1 C86_1 H86A_1 108.9 . . ?
C85_1 C86_1 H86A_1 108.9 . . ?
C87_1 C86_1 H86B_1 108.9 . . ?
C85_1 C86_1 H86B_1 108.9 . . ?
H86A_1 C86_1 H86B_1 107.7 . . ?
C86_1 C87_1 C88_1 115.7(8) . . ?
C86_1 C87_1 H87A_1 108.4 . . ?
C88_1 C87_1 H87A_1 108.4 . . ?
C86_1 C87_1 H87B_1 108.4 . . ?
C88_1 C87_1 H87B_1 108.4 . . ?
H87A_1 C87_1 H87B_1 107.4 . . ?
C89_1 C88_1 C87_1 115.1(8) . . ?
C89_1 C88_1 H88A_1 108.5 . . ?
C87_1 C88_1 H88A_1 108.5 . . ?
C89_1 C88_1 H88B_1 108.5 . . ?
C87_1 C88_1 H88B_1 108.5 . . ?
H88A_1 C88_1 H88B_1 107.5 . . ?
C88_1 C89_1 C90_1 110.4(12) . . ?
C88_1 C89_1 H89A_1 109.6 . . ?
C90_1 C89_1 H89A_1 109.6 . . ?
C88_1 C89_1 H89B_1 109.6 . . ?
C90_1 C89_1 H89B_1 109.6 . . ?
H89A_1 C89_1 H89B_1 108.1 . . ?
C89_1 C90_1 H90A_1 109.5 . . ?
C89_1 C90_1 H90B_1 109.5 . . ?
H90A_1 C90_1 H90B_1 109.5 . . ?
C89_1 C90_1 H90C_1 109.5 . . ?
H90A_1 C90_1 H90C_1 109.5 . . ?
H90B_1 C90_1 H90C_1 109.5 . . ?
C21_1 C91_1 C92_1 113.3(4) . . ?
C21_1 C91_1 H91A_1 108.9 . . ?
C92_1 C91_1 H91A_1 108.9 . . ?
C21_1 C91_1 H91B_1 108.9 . . ?
C92_1 C91_1 H91B_1 108.9 . . ?
H91A_1 C91_1 H91B_1 107.7 . . ?
C93_1 C92_1 C91_1 114.5(3) . . ?
C93_1 C92_1 H92A_1 108.6 . . ?
C91_1 C92_1 H92A_1 108.6 . . ?
C93_1 C92_1 H92B_1 108.6 . . ?
C91_1 C92_1 H92B_1 108.6 . . ?
H92A_1 C92_1 H92B_1 107.6 . . ?
C92_1 C93_1 C94_1 111.3(3) . . ?
C92_1 C93_1 H93A_1 109.4 . . ?
C94_1 C93_1 H93A_1 109.4 . . ?
C92_1 C93_1 H93B_1 109.4 . . ?
C94_1 C93_1 H93B_1 109.4 . . ?
H93A_1 C93_1 H93B_1 108.0 . . ?
C93_1 C94_1 C95_1 115.5(4) . . ?
C93_1 C94_1 H94A_1 108.4 . . ?
C95_1 C94_1 H94A_1 108.4 . . ?
C93_1 C94_1 H94B_1 108.4 . . ?
C95_1 C94_1 H94B_1 108.4 . . ?
H94A_1 C94_1 H94B_1 107.5 . . ?
C94_1 C95_1 C96_1 111.4(6) . . ?
C94_1 C95_1 H95A_1 109.3 . . ?
C96_1 C95_1 H95A_1 109.3 . . ?
C94_1 C95_1 H95B_1 109.3 . . ?
C96_1 C95_1 H95B_1 109.3 . . ?
H95A_1 C95_1 H95B_1 108.0 . . ?
C97_1 C96_1 C95_1 117.3(8) . . ?
C97_1 C96_1 H96A_1 108.0 . . ?
C95_1 C96_1 H96A_1 108.0 . . ?
C97_1 C96_1 H96B_1 108.0 . . ?
C95_1 C96_1 H96B_1 108.0 . . ?
H96A_1 C96_1 H96B_1 107.2 . . ?
C96_1 C97_1 C98_1 114.6(10) . . ?
C96_1 C97_1 H97A_1 108.6 . . ?
C98_1 C97_1 H97A_1 108.6 . . ?
C96_1 C97_1 H97B_1 108.6 . . ?
C98_1 C97_1 H97B_1 108.6 . . ?
H97A_1 C97_1 H97B_1 107.6 . . ?
C99_1 C98_1 C97_1 133.6(10) . . ?
C97_1 C98_1 C199_1 98.7(10) . . ?
C99_1 C98_1 H98A_1 103.8 . . ?
C97_1 C98_1 H98A_1 103.8 . . ?
C99_1 C98_1 H98B_1 103.8 . . ?
C97_1 C98_1 H98B_1 103.8 . . ?
H98A_1 C98_1 H98B_1 105.4 . . ?
C97_1 C98_1 H98C_1 112.0 . . ?
C199_1 C98_1 H98C_1 112.0 . . ?
C97_1 C98_1 H98D_1 112.0 . . ?
C199_1 C98_1 H98D_1 112.0 . . ?
H98C_1 C98_1 H98D_1 109.7 . . ?
C98_1 C99_1 C100_1 124.3(11) . . ?
C98_1 C99_1 H99A_1 106.3 . . ?
C100_1 C99_1 H99A_1 106.3 . . ?
C98_1 C99_1 H99B_1 106.3 . . ?
C100_1 C99_1 H99B_1 106.3 . . ?
H99A_1 C99_1 H99B_1 106.4 . . ?
C99_1 C100_1 H10A_1 109.5 . . ?
C99_1 C100_1 H10B_1 109.5 . . ?
H10A_1 C100_1 H10B_1 109.5 . . ?
C99_1 C100_1 H10C_1 109.5 . . ?
H10A_1 C100_1 H10C_1 109.5 . . ?
H10B_1 C100_1 H10C_1 109.5 . . ?
C36A_1 C35A_1 C40A_1 120.0 . . ?
C36A_1 C35A_1 C30_1 114.6(16) . . ?
C40A_1 C35A_1 C30_1 125.4(16) . . ?
C35A_1 C36A_1 C37A_1 120.0 . . ?
C35A_1 C36A_1 H36A_1 120.0 . . ?
C37A_1 C36A_1 H36A_1 120.0 . . ?
C38A_1 C37A_1 C36A_1 120.0 . . ?
C38A_1 C37A_1 H37A_1 120.0 . . ?
C36A_1 C37A_1 H37A_1 120.0 . . ?
C37A_1 C38A_1 C39A_1 120.0 . . ?
C37A_1 C38A_1 C41A_1 121.3(14) . . ?
C39A_1 C38A_1 C41A_1 118.7(14) . . ?
C40A_1 C39A_1 C38A_1 120.0 . . ?
C40A_1 C39A_1 H39A_1 120.0 . . ?
C38A_1 C39A_1 H39A_1 120.0 . . ?
C39A_1 C40A_1 C35A_1 120.0 . . ?
C39A_1 C40A_1 H40A_1 120.0 . . ?
C35A_1 C40A_1 H40A_1 120.0 . . ?
C42A_1 C41A_1 C44A_1 107(2) . . ?
C42A_1 C41A_1 C43A_1 109.5(19) . . ?
C44A_1 C41A_1 C43A_1 110(2) . . ?
C42A_1 C41A_1 C38A_1 112.0(18) . . ?
C44A_1 C41A_1 C38A_1 111.3(19) . . ?
C43A_1 C41A_1 C38A_1 107.7(16) . . ?
C41A_1 C42A_1 H42D_1 109.5 . . ?
C41A_1 C42A_1 H42E_1 109.5 . . ?
H42D_1 C42A_1 H42E_1 109.5 . . ?
C41A_1 C42A_1 H42F_1 109.5 . . ?
H42D_1 C42A_1 H42F_1 109.5 . . ?
H42E_1 C42A_1 H42F_1 109.5 . . ?
C41A_1 C43A_1 H43D_1 109.5 . . ?
C41A_1 C43A_1 H43E_1 109.5 . . ?
H43D_1 C43A_1 H43E_1 109.5 . . ?
C41A_1 C43A_1 H43F_1 109.5 . . ?
H43D_1 C43A_1 H43F_1 109.5 . . ?
H43E_1 C43A_1 H43F_1 109.5 . . ?
C41A_1 C44A_1 H44D_1 109.5 . . ?
C41A_1 C44A_1 H44E_1 109.5 . . ?
H44D_1 C44A_1 H44E_1 109.5 . . ?
C41A_1 C44A_1 H44F_1 109.5 . . ?
H44D_1 C44A_1 H44F_1 109.5 . . ?
H44E_1 C44A_1 H44F_1 109.5 . . ?
C62A_1 C61A_1 C66A_1 117.0(10) . . ?
C62A_1 C61A_1 C56_1 121.6(11) . . ?
C66A_1 C61A_1 C56_1 121.4(11) . . ?
C63A_1 C62A_1 C61A_1 121.3(10) . . ?
C63A_1 C62A_1 H62A_1 119.3 . . ?
C61A_1 C62A_1 H62A_1 119.3 . . ?
C62A_1 C63A_1 C64A_1 122.0(11) . . ?
C62A_1 C63A_1 H63A_1 119.0 . . ?
C64A_1 C63A_1 H63A_1 119.0 . . ?
C65A_1 C64A_1 C63A_1 115.2(11) . . ?
C65A_1 C64A_1 C67A_1 119.7(13) . . ?
C63A_1 C64A_1 C67A_1 125.1(13) . . ?
C66A_1 C65A_1 C64A_1 123.2(11) . . ?
C66A_1 C65A_1 H65A_1 118.4 . . ?
C64A_1 C65A_1 H65A_1 118.4 . . ?
C65A_1 C66A_1 C61A_1 121.1(11) . . ?
C65A_1 C66A_1 H66A_1 119.4 . . ?
C61A_1 C66A_1 H66A_1 119.4 . . ?
C69A_1 C67A_1 C68A_1 111(2) . . ?
C69A_1 C67A_1 C64A_1 110.6(14) . . ?
C68A_1 C67A_1 C64A_1 108.8(15) . . ?
C69A_1 C67A_1 C70A_1 110.6(19) . . ?
C68A_1 C67A_1 C70A_1 105(2) . . ?
C64A_1 C67A_1 C70A_1 111.5(18) . . ?
C67A_1 C68A_1 H68D_1 109.5 . . ?
C67A_1 C68A_1 H68E_1 109.5 . . ?
H68D_1 C68A_1 H68E_1 109.5 . . ?
C67A_1 C68A_1 H68F_1 109.5 . . ?
H68D_1 C68A_1 H68F_1 109.5 . . ?
H68E_1 C68A_1 H68F_1 109.5 . . ?
C67A_1 C69A_1 H69D_1 109.5 . . ?
C67A_1 C69A_1 H69E_1 109.5 . . ?
H69D_1 C69A_1 H69E_1 109.5 . . ?
C67A_1 C69A_1 H69F_1 109.5 . . ?
H69D_1 C69A_1 H69F_1 109.5 . . ?
H69E_1 C69A_1 H69F_1 109.5 . . ?
C67A_1 C70A_1 H70D_1 109.5 . . ?
C67A_1 C70A_1 H70E_1 109.5 . . ?
H70D_1 C70A_1 H70E_1 109.5 . . ?
C67A_1 C70A_1 H70F_1 109.5 . . ?
H70D_1 C70A_1 H70F_1 109.5 . . ?
H70E_1 C70A_1 H70F_1 109.5 . . ?
C83_1 C84A_1 C85A_1 112.8(9) . . ?
C83_1 C84A_1 H84C_1 109.0 . . ?
C85A_1 C84A_1 H84C_1 109.0 . . ?
C83_1 C84A_1 H84D_1 109.0 . . ?
C85A_1 C84A_1 H84D_1 109.0 . . ?
H84C_1 C84A_1 H84D_1 107.8 . . ?
C86A_1 C85A_1 C84A_1 113.7(14) . . ?
C86A_1 C85A_1 H85C_1 108.8 . . ?
C84A_1 C85A_1 H85C_1 108.8 . . ?
C86A_1 C85A_1 H85D_1 108.8 . . ?
C84A_1 C85A_1 H85D_1 108.8 . . ?
H85C_1 C85A_1 H85D_1 107.7 . . ?
C87A_1 C86A_1 C85A_1 113.7(15) . . ?
C87A_1 C86A_1 H86C_1 108.8 . . ?
C85A_1 C86A_1 H86C_1 108.8 . . ?
C87A_1 C86A_1 H86D_1 108.8 . . ?
C85A_1 C86A_1 H86D_1 108.8 . . ?
H86C_1 C86A_1 H86D_1 107.7 . . ?
C88A_1 C87A_1 C86A_1 113.2(16) . . ?
C88A_1 C87A_1 H87C_1 108.9 . . ?
C86A_1 C87A_1 H87C_1 108.9 . . ?
C88A_1 C87A_1 H87D_1 108.9 . . ?
C86A_1 C87A_1 H87D_1 108.9 . . ?
H87C_1 C87A_1 H87D_1 107.7 . . ?
C87A_1 C88A_1 C89A_1 114.6(17) . . ?
C87A_1 C88A_1 H88C_1 108.6 . . ?
C89A_1 C88A_1 H88C_1 108.6 . . ?
C87A_1 C88A_1 H88D_1 108.6 . . ?
C89A_1 C88A_1 H88D_1 108.6 . . ?
H88C_1 C88A_1 H88D_1 107.6 . . ?
C88A_1 C89A_1 C90A_1 109.5(19) . . ?
C88A_1 C89A_1 H89C_1 109.8 . . ?
C90A_1 C89A_1 H89C_1 109.8 . . ?
C88A_1 C89A_1 H89D_1 109.8 . . ?
C90A_1 C89A_1 H89D_1 109.8 . . ?
H89C_1 C89A_1 H89D_1 108.2 . . ?
C89A_1 C90A_1 H90D_1 109.5 . . ?
C89A_1 C90A_1 H90E_1 109.5 . . ?
H90D_1 C90A_1 H90E_1 109.5 . . ?
C89A_1 C90A_1 H90F_1 109.5 . . ?
H90D_1 C90A_1 H90F_1 109.5 . . ?
H90E_1 C90A_1 H90F_1 109.5 . . ?
C200_1 C199_1 C98_1 133.1(17) . . ?
C200_1 C199_1 H99C_1 103.9 . . ?
C98_1 C199_1 H99C_1 103.9 . . ?
C200_1 C199_1 H99D_1 103.9 . . ?
C98_1 C199_1 H99D_1 103.9 . . ?
H99C_1 C199_1 H99D_1 105.4 . . ?
C199_1 C200_1 H10D_1 109.5 . . ?
C199_1 C200_1 H10E_1 109.5 . . ?
H10D_1 C200_1 H10E_1 109.5 . . ?
C199_1 C200_1 H10F_1 109.5 . . ?
H10D_1 C200_1 H10F_1 109.5 . . ?
H10E_1 C200_1 H10F_1 109.5 . . ?
C18_2 C1_2 C2_2 118.8(8) . . ?
C18_2 C1_2 H1_2 120.6 . . ?
C2_2 C1_2 H1_2 120.6 . . ?
C3_2 C2_2 C1_2 120.5(9) . . ?
C3_2 C2_2 H2_2 119.8 . . ?
C1_2 C2_2 H2_2 119.8 . . ?
C2_2 C3_2 C4_2 122.0(10) . . ?
C2_2 C3_2 H3_2 119.0 . . ?
C4_2 C3_2 H3_2 119.0 . . ?
C3_2 C4_2 C5_2 123.3(8) . . ?
C3_2 C4_2 H4_2 118.3 . . ?
C5_2 C4_2 H4_2 118.3 . . ?
C18_2 C5_2 C4_2 118.0(6) . . ?
C18_2 C5_2 C6_2 120.4(5) . . ?
C4_2 C5_2 C6_2 121.5(5) . . ?
C11_2 C6_2 C7_2 119.5(5) . . ?
C11_2 C6_2 C5_2 120.3(4) . . ?
C7_2 C6_2 C5_2 120.3(5) . . ?
C8_2 C7_2 C6_2 121.4(6) . . ?
C8_2 C7_2 H7_2 119.3 . . ?
C6_2 C7_2 H7_2 119.3 . . ?
C7_2 C8_2 C9_2 120.3(5) . . ?
C7_2 C8_2 H8_2 119.8 . . ?
C9_2 C8_2 H8_2 119.8 . . ?
C8_2 C9_2 C10_2 119.8(5) . . ?
C8_2 C9_2 H9_2 120.1 . . ?
C10_2 C9_2 H9_2 120.1 . . ?
C9_2 C10_2 C11_2 121.0(6) . . ?
C9_2 C10_2 H10_2 119.5 . . ?
C11_2 C10_2 H10_2 119.5 . . ?
C6_2 C11_2 C10_2 118.0(5) . . ?
C6_2 C11_2 C12_2 119.3(5) . . ?
C10_2 C11_2 C12_2 122.7(5) . . ?
C13_2 C12_2 C17_2 119.2(7) . . ?
C13_2 C12_2 C11_2 122.3(7) . . ?
C17_2 C12_2 C11_2 118.5(5) . . ?
C12_2 C13_2 C14_2 116.6(9) . . ?
C12_2 C13_2 H13_2 121.7 . . ?
C14_2 C13_2 H13_2 121.7 . . ?
C15_2 C14_2 C13_2 114.1(7) . . ?
C15_2 C14_2 H14_2 122.9 . . ?
C13_2 C14_2 H14_2 122.9 . . ?
C16_2 C15_2 C14_2 131.5(12) . . ?
C16_2 C15_2 H15_2 114.2 . . ?
C14_2 C15_2 H15_2 114.2 . . ?
C15_2 C16_2 C17_2 116.3(10) . . ?
C15_2 C16_2 H16_2 121.9 . . ?
C17_2 C16_2 H16_2 121.9 . . ?
C16_2 C17_2 C12_2 122.3(8) . . ?
C16_2 C17_2 C18_2 116.3(7) . . ?
C12_2 C17_2 C18_2 121.4(5) . . ?
C5_2 C18_2 C17_2 120.0(5) . . ?
C5_2 C18_2 C1_2 117.2(7) . . ?
C17_2 C18_2 C1_2 122.8(6) . . ?
C2_101 C1_101 H1A_101 109.5 . . ?
C2_101 C1_101 H1B_101 109.5 . . ?
H1A_101 C1_101 H1B_101 109.5 . . ?
C2_101 C1_101 H1C_101 109.5 . . ?
H1A_101 C1_101 H1C_101 109.5 . . ?
H1B_101 C1_101 H1C_101 109.5 . . ?
C3_101 C2_101 C7_101 120.0 . . ?
C3_101 C2_101 C1_101 117.1(12) . . ?
C7_101 C2_101 C1_101 122.8(12) . . ?
C4_101 C3_101 C2_101 120.0 . . ?
C4_101 C3_101 H3_101 120.0 . . ?
C2_101 C3_101 H3_101 120.0 . . ?
C5_101 C4_101 C3_101 120.0 . . ?
C5_101 C4_101 H4_101 120.0 . . ?
C3_101 C4_101 H4_101 120.0 . . ?
C4_101 C5_101 C6_101 120.0 . . ?
C4_101 C5_101 H5_101 120.0 . . ?
C6_101 C5_101 H5_101 120.0 . . ?
C7_101 C6_101 C5_101 120.0 . . ?
C7_101 C6_101 H6_101 120.0 . . ?
C5_101 C6_101 H6_101 120.0 . . ?
C6_101 C7_101 C2_101 120.0 . . ?
C6_101 C7_101 H7_101 120.0 . . ?
C2_101 C7_101 H7_101 120.0 . . ?
C2_102 C1_102 H1A_102 109.5 . . ?
C2_102 C1_102 H1B_102 109.5 . . ?
H1A_102 C1_102 H1B_102 109.5 . . ?
C2_102 C1_102 H1C_102 109.5 . . ?
H1A_102 C1_102 H1C_102 109.5 . . ?
H1B_102 C1_102 H1C_102 109.5 . . ?
C3_102 C2_102 C7_102 120.0 . . ?
C3_102 C2_102 C1_102 120.1(12) . . ?
C7_102 C2_102 C1_102 119.6(12) . . ?
C4_102 C3_102 C2_102 120.0 . . ?
C4_102 C3_102 H3_102 120.0 . . ?
C2_102 C3_102 H3_102 120.0 . . ?
C3_102 C4_102 C5_102 120.0 . . ?
C3_102 C4_102 H4_102 120.0 . . ?
C5_102 C4_102 H4_102 120.0 . . ?
C6_102 C5_102 C4_102 120.0 . . ?
C6_102 C5_102 H5_102 120.0 . . ?
C4_102 C5_102 H5_102 120.0 . . ?
C5_102 C6_102 C7_102 120.0 . . ?
C5_102 C6_102 H6_102 120.0 . . ?
C7_102 C6_102 H6_102 120.0 . . ?
C6_102 C7_102 C2_102 120.0 . . ?
C6_102 C7_102 H7_102 120.0 . . ?
C2_102 C7_102 H7_102 120.0 . . ?
C2_103 C1_103 H1A_103 109.5 . . ?
C2_103 C1_103 H1B_103 109.5 . . ?
H1A_103 C1_103 H1B_103 109.5 . . ?
C2_103 C1_103 H1C_103 109.5 . . ?
H1A_103 C1_103 H1C_103 109.5 . . ?
H1B_103 C1_103 H1C_103 109.5 . . ?
C3_103 C2_103 C1_103 124.2(9) . . ?
C3_103 C2_103 C7_103 116.2(7) . . ?
C1_103 C2_103 C7_103 119.6(8) . . ?
C2_103 C3_103 C4_103 122.7(8) . . ?
C2_103 C3_103 H3_103 118.7 . . ?
C4_103 C3_103 H3_103 118.7 . . ?
C5_103 C4_103 C3_103 122.0(8) . . ?
C5_103 C4_103 H4_103 119.0 . . ?
C3_103 C4_103 H4_103 119.0 . . ?
C4_103 C5_103 C6_103 116.1(7) . . ?
C4_103 C5_103 H5_103 121.9 . . ?
C6_103 C5_103 H5_103 121.9 . . ?
C7_103 C6_103 C5_103 123.8(7) . . ?
C7_103 C6_103 H6_103 118.1 . . ?
C5_103 C6_103 H6_103 118.1 . . ?
C6_103 C7_103 C2_103 119.2(7) . . ?
C6_103 C7_103 H7_103 120.4 . . ?
C2_103 C7_103 H7_103 120.4 . . ?
C2_104 C1_104 H1A_104 109.5 . . ?
C2_104 C1_104 H1B_104 109.5 . . ?
H1A_104 C1_104 H1B_104 109.5 . . ?
C2_104 C1_104 H1C_104 109.5 . . ?
H1A_104 C1_104 H1C_104 109.5 . . ?
H1B_104 C1_104 H1C_104 109.5 . . ?
C3_104 C2_104 C7_104 120.0 . . ?
C3_104 C2_104 C1_104 125.3(14) . . ?
C7_104 C2_104 C1_104 114.6(14) . . ?
C4_104 C3_104 C2_104 120.0 . . ?
C4_104 C3_104 H3_104 120.0 . . ?
C2_104 C3_104 H3_104 120.0 . . ?
C3_104 C4_104 C5_104 120.0 . . ?
C3_104 C4_104 H4_104 120.0 . . ?
C5_104 C4_104 H4_104 120.0 . . ?
C6_104 C5_104 C4_104 120.0 . . ?
C6_104 C5_104 H5_104 120.0 . . ?
C4_104 C5_104 H5_104 120.0 . . ?
C5_104 C6_104 C7_104 120.0 . . ?
C5_104 C6_104 H6_104 120.0 . . ?
C7_104 C6_104 H6_104 120.0 . . ?
C6_104 C7_104 C2_104 120.0 . . ?
C6_104 C7_104 H7_104 120.0 . . ?
C2_104 C7_104 H7_104 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23_1 C1_1 C2_1 C3_1 0.3(7) . . . . ?
C23_1 C1_1 C2_1 C25_1 -179.1(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.0(6) . . . . ?
C25_1 C2_1 C3_1 C4_1 -179.7(4) . . . . ?
C1_1 C2_1 C3_1 C5_1 -178.0(4) . . . . ?
C25_1 C2_1 C3_1 C5_1 1.3(6) . . . . ?
C5_1 C3_1 C4_1 C8_1 -2.5(6) . . . . ?
C2_1 C3_1 C4_1 C8_1 178.4(4) . . . . ?
C5_1 C3_1 C4_1 C24_1 177.0(4) . . . . ?
C2_1 C3_1 C4_1 C24_1 -2.1(6) . . . . ?
C4_1 C3_1 C5_1 C6_1 3.3(6) . . . . ?
C2_1 C3_1 C5_1 C6_1 -177.6(4) . . . . ?
C4_1 C3_1 C5_1 C26_1 -175.7(4) . . . . ?
C2_1 C3_1 C5_1 C26_1 3.4(6) . . . . ?
C3_1 C5_1 C6_1 C7_1 -0.8(6) . . . . ?
C26_1 C5_1 C6_1 C7_1 178.2(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 -2.4(6) . . . . ?
C5_1 C6_1 C7_1 C9_1 179.5(4) . . . . ?
C6_1 C7_1 C8_1 C12_1 -176.6(4) . . . . ?
C9_1 C7_1 C8_1 C12_1 1.5(6) . . . . ?
C6_1 C7_1 C8_1 C4_1 3.1(6) . . . . ?
C9_1 C7_1 C8_1 C4_1 -178.7(4) . . . . ?
C3_1 C4_1 C8_1 C7_1 -0.7(6) . . . . ?
C24_1 C4_1 C8_1 C7_1 179.8(4) . . . . ?
C3_1 C4_1 C8_1 C12_1 179.1(4) . . . . ?
C24_1 C4_1 C8_1 C12_1 -0.4(6) . . . . ?
C8_1 C7_1 C9_1 C10_1 -1.5(6) . . . . ?
C6_1 C7_1 C9_1 C10_1 176.6(4) . . . . ?
C8_1 C7_1 C9_1 C81_1 178.4(4) . . . . ?
C6_1 C7_1 C9_1 C81_1 -3.5(7) . . . . ?
C7_1 C9_1 C10_1 C11_1 0.1(7) . . . . ?
C81_1 C9_1 C10_1 C11_1 -179.7(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 1.1(7) . . . . ?
C9_1 C10_1 C11_1 C13_1 -178.1(4) . . . . ?
C10_1 C11_1 C12_1 C16_1 -179.5(4) . . . . ?
C13_1 C11_1 C12_1 C16_1 -0.3(6) . . . . ?
C10_1 C11_1 C12_1 C8_1 -1.0(6) . . . . ?
C13_1 C11_1 C12_1 C8_1 178.2(4) . . . . ?
C7_1 C8_1 C12_1 C11_1 -0.3(6) . . . . ?
C4_1 C8_1 C12_1 C11_1 179.9(4) . . . . ?
C7_1 C8_1 C12_1 C16_1 178.2(4) . . . . ?
C4_1 C8_1 C12_1 C16_1 -1.6(6) . . . . ?
C12_1 C11_1 C13_1 C14_1 -0.2(7) . . . . ?
C10_1 C11_1 C13_1 C14_1 179.0(4) . . . . ?
C11_1 C13_1 C14_1 C15_1 -0.2(7) . . . . ?
C11_1 C13_1 C14_1 C27_1 -179.0(4) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.1(6) . . . . ?
C27_1 C14_1 C15_1 C16_1 179.9(4) . . . . ?
C13_1 C14_1 C15_1 C17_1 -176.9(4) . . . . ?
C27_1 C14_1 C15_1 C17_1 1.9(6) . . . . ?
C17_1 C15_1 C16_1 C12_1 176.5(4) . . . . ?
C14_1 C15_1 C16_1 C12_1 -1.6(6) . . . . ?
C17_1 C15_1 C16_1 C20_1 -2.8(6) . . . . ?
C14_1 C15_1 C16_1 C20_1 179.1(4) . . . . ?
C11_1 C12_1 C16_1 C15_1 1.2(6) . . . . ?
C8_1 C12_1 C16_1 C15_1 -177.3(4) . . . . ?
C11_1 C12_1 C16_1 C20_1 -179.5(4) . . . . ?
C8_1 C12_1 C16_1 C20_1 2.0(6) . . . . ?
C16_1 C15_1 C17_1 C18_1 3.1(6) . . . . ?
C14_1 C15_1 C17_1 C18_1 -178.9(4) . . . . ?
C16_1 C15_1 C17_1 C28_1 -176.2(4) . . . . ?
C14_1 C15_1 C17_1 C28_1 1.8(6) . . . . ?
C15_1 C17_1 C18_1 C19_1 0.0(7) . . . . ?
C28_1 C17_1 C18_1 C19_1 179.3(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 -3.3(7) . . . . ?
C17_1 C18_1 C19_1 C21_1 177.3(4) . . . . ?
C18_1 C19_1 C20_1 C24_1 -175.9(4) . . . . ?
C21_1 C19_1 C20_1 C24_1 3.5(6) . . . . ?
C18_1 C19_1 C20_1 C16_1 3.5(6) . . . . ?
C21_1 C19_1 C20_1 C16_1 -177.1(4) . . . . ?
C15_1 C16_1 C20_1 C19_1 -0.5(6) . . . . ?
C12_1 C16_1 C20_1 C19_1 -179.7(4) . . . . ?
C15_1 C16_1 C20_1 C24_1 178.9(4) . . . . ?
C12_1 C16_1 C20_1 C24_1 -0.4(6) . . . . ?
C18_1 C19_1 C21_1 C22_1 176.6(5) . . . . ?
C20_1 C19_1 C21_1 C22_1 -2.8(7) . . . . ?
C18_1 C19_1 C21_1 C91_1 -5.9(7) . . . . ?
C20_1 C19_1 C21_1 C91_1 174.7(4) . . . . ?
C19_1 C21_1 C22_1 C23_1 0.3(8) . . . . ?
C91_1 C21_1 C22_1 C23_1 -177.2(4) . . . . ?
C2_1 C1_1 C23_1 C24_1 -0.4(7) . . . . ?
C2_1 C1_1 C23_1 C22_1 179.1(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 1.5(7) . . . . ?
C21_1 C22_1 C23_1 C1_1 -178.0(5) . . . . ?
C1_1 C23_1 C24_1 C20_1 178.7(4) . . . . ?
C22_1 C23_1 C24_1 C20_1 -0.8(6) . . . . ?
C1_1 C23_1 C24_1 C4_1 -0.8(6) . . . . ?
C22_1 C23_1 C24_1 C4_1 179.8(4) . . . . ?
C19_1 C20_1 C24_1 C23_1 -1.7(6) . . . . ?
C16_1 C20_1 C24_1 C23_1 178.9(4) . . . . ?
C19_1 C20_1 C24_1 C4_1 177.7(4) . . . . ?
C16_1 C20_1 C24_1 C4_1 -1.6(6) . . . . ?
C3_1 C4_1 C24_1 C23_1 2.0(6) . . . . ?
C8_1 C4_1 C24_1 C23_1 -178.5(4) . . . . ?
C3_1 C4_1 C24_1 C20_1 -177.5(4) . . . . ?
C8_1 C4_1 C24_1 C20_1 2.1(6) . . . . ?
C26_1 N1_1 C25_1 O1_1 -176.2(4) . . . . ?
C29_1 N1_1 C25_1 O1_1 -1.5(7) . . . . ?
C26_1 N1_1 C25_1 C2_1 3.6(6) . . . . ?
C29_1 N1_1 C25_1 C2_1 178.2(4) . . . . ?
C1_1 C2_1 C25_1 O1_1 -5.6(7) . . . . ?
C3_1 C2_1 C25_1 O1_1 175.0(4) . . . . ?
C1_1 C2_1 C25_1 N1_1 174.7(4) . . . . ?
C3_1 C2_1 C25_1 N1_1 -4.7(6) . . . . ?
C25_1 N1_1 C26_1 O2_1 -179.3(4) . . . . ?
C29_1 N1_1 C26_1 O2_1 5.9(6) . . . . ?
C25_1 N1_1 C26_1 C5_1 0.9(6) . . . . ?
C29_1 N1_1 C26_1 C5_1 -173.9(4) . . . . ?
C6_1 C5_1 C26_1 O2_1 -3.3(6) . . . . ?
C3_1 C5_1 C26_1 O2_1 175.7(4) . . . . ?
C6_1 C5_1 C26_1 N1_1 176.5(4) . . . . ?
C3_1 C5_1 C26_1 N1_1 -4.5(6) . . . . ?
C28_1 N2_1 C27_1 O3_1 177.1(4) . . . . ?
C55_1 N2_1 C27_1 O3_1 -2.6(6) . . . . ?
C28_1 N2_1 C27_1 C14_1 -2.9(6) . . . . ?
C55_1 N2_1 C27_1 C14_1 177.4(4) . . . . ?
C13_1 C14_1 C27_1 O3_1 -2.6(7) . . . . ?
C15_1 C14_1 C27_1 O3_1 178.5(4) . . . . ?
C13_1 C14_1 C27_1 N2_1 177.4(4) . . . . ?
C15_1 C14_1 C27_1 N2_1 -1.5(6) . . . . ?
C27_1 N2_1 C28_1 O4_1 -173.7(4) . . . . ?
C55_1 N2_1 C28_1 O4_1 6.0(6) . . . . ?
C27_1 N2_1 C28_1 C17_1 6.5(6) . . . . ?
C55_1 N2_1 C28_1 C17_1 -173.8(4) . . . . ?
C18_1 C17_1 C28_1 O4_1 -4.8(7) . . . . ?
C15_1 C17_1 C28_1 O4_1 174.5(4) . . . . ?
C18_1 C17_1 C28_1 N2_1 175.0(4) . . . . ?
C15_1 C17_1 C28_1 N2_1 -5.7(6) . . . . ?
C25_1 N1_1 C29_1 C30_1 88.0(5) . . . . ?
C26_1 N1_1 C29_1 C30_1 -96.8(4) . . . . ?
C25_1 N1_1 C29_1 C34_1 -98.0(4) . . . . ?
C26_1 N1_1 C29_1 C34_1 77.1(4) . . . . ?
C34_1 C29_1 C30_1 C31_1 -1.5(5) . . . . ?
N1_1 C29_1 C30_1 C31_1 172.2(3) . . . . ?
C34_1 C29_1 C30_1 C35_1 179.4(5) . . . . ?
N1_1 C29_1 C30_1 C35_1 -7.0(6) . . . . ?
C34_1 C29_1 C30_1 C35A_1 -178.2(12) . . . . ?
N1_1 C29_1 C30_1 C35A_1 -4.6(13) . . . . ?
C29_1 C30_1 C31_1 C32_1 0.7(5) . . . . ?
C35_1 C30_1 C31_1 C32_1 179.9(5) . . . . ?
C35A_1 C30_1 C31_1 C32_1 177.7(11) . . . . ?
C30_1 C31_1 C32_1 C33_1 0.4(5) . . . . ?
C31_1 C32_1 C33_1 C34_1 -0.8(5) . . . . ?
C30_1 C29_1 C34_1 C33_1 1.2(4) . . . . ?
N1_1 C29_1 C34_1 C33_1 -172.6(3) . . . . ?
C30_1 C29_1 C34_1 C45_1 179.6(3) . . . . ?
N1_1 C29_1 C34_1 C45_1 5.8(4) . . . . ?
C32_1 C33_1 C34_1 C29_1 0.0(5) . . . . ?
C32_1 C33_1 C34_1 C45_1 -178.4(3) . . . . ?
C29_1 C30_1 C35_1 C40_1 117.8(7) . . . . ?
C31_1 C30_1 C35_1 C40_1 -61.3(8) . . . . ?
C29_1 C30_1 C35_1 C36_1 -69.4(8) . . . . ?
C31_1 C30_1 C35_1 C36_1 111.5(7) . . . . ?
C40_1 C35_1 C36_1 C37_1 2.1(11) . . . . ?
C30_1 C35_1 C36_1 C37_1 -170.9(7) . . . . ?
C35_1 C36_1 C37_1 C38_1 -5.2(11) . . . . ?
C36_1 C37_1 C38_1 C39_1 4.2(10) . . . . ?
C36_1 C37_1 C38_1 C41_1 -175.8(7) . . . . ?
C37_1 C38_1 C39_1 C40_1 -0.4(9) . . . . ?
C41_1 C38_1 C39_1 C40_1 179.5(6) . . . . ?
C38_1 C39_1 C40_1 C35_1 -2.5(10) . . . . ?
C36_1 C35_1 C40_1 C39_1 1.6(10) . . . . ?
C30_1 C35_1 C40_1 C39_1 174.9(6) . . . . ?
C37_1 C38_1 C41_1 C42_1 117.5(8) . . . . ?
C39_1 C38_1 C41_1 C42_1 -62.4(9) . . . . ?
C37_1 C38_1 C41_1 C44_1 -5.3(10) . . . . ?
C39_1 C38_1 C41_1 C44_1 174.7(7) . . . . ?
C37_1 C38_1 C41_1 C43_1 -123.1(8) . . . . ?
C39_1 C38_1 C41_1 C43_1 57.0(8) . . . . ?
C29_1 C34_1 C45_1 C50_1 61.7(5) . . . . ?
C33_1 C34_1 C45_1 C50_1 -119.9(4) . . . . ?
C29_1 C34_1 C45_1 C46_1 -120.9(4) . . . . ?
C33_1 C34_1 C45_1 C46_1 57.4(5) . . . . ?
C50_1 C45_1 C46_1 C47_1 1.5(6) . . . . ?
C34_1 C45_1 C46_1 C47_1 -176.0(4) . . . . ?
C45_1 C46_1 C47_1 C48_1 -2.0(8) . . . . ?
C46_1 C47_1 C48_1 C49_1 1.6(8) . . . . ?
C46_1 C47_1 C48_1 C51_1 179.3(6) . . . . ?
C47_1 C48_1 C49_1 C50_1 -0.8(8) . . . . ?
C51_1 C48_1 C49_1 C50_1 -178.4(6) . . . . ?
C48_1 C49_1 C50_1 C45_1 0.5(8) . . . . ?
C46_1 C45_1 C50_1 C49_1 -0.7(6) . . . . ?
C34_1 C45_1 C50_1 C49_1 176.7(4) . . . . ?
C49_1 C48_1 C51_1 C52_1 -130.1(7) . . . . ?
C47_1 C48_1 C51_1 C52_1 52.4(8) . . . . ?
C49_1 C48_1 C51_1 C53_1 -6.2(10) . . . . ?
C47_1 C48_1 C51_1 C53_1 176.3(7) . . . . ?
C49_1 C48_1 C51_1 C54_1 108.6(8) . . . . ?
C47_1 C48_1 C51_1 C54_1 -69.0(9) . . . . ?
C27_1 N2_1 C55_1 C56_1 92.7(4) . . . . ?
C28_1 N2_1 C55_1 C56_1 -87.0(4) . . . . ?
C27_1 N2_1 C55_1 C60_1 -94.1(4) . . . . ?
C28_1 N2_1 C55_1 C60_1 86.2(4) . . . . ?
C60_1 C55_1 C56_1 C57_1 -0.6(4) . . . . ?
N2_1 C55_1 C56_1 C57_1 172.3(3) . . . . ?
C60_1 C55_1 C56_1 C61A_1 174.3(7) . . . . ?
N2_1 C55_1 C56_1 C61A_1 -12.8(8) . . . . ?
C60_1 C55_1 C56_1 C61_1 -177.9(4) . . . . ?
N2_1 C55_1 C56_1 C61_1 -5.0(5) . . . . ?
C55_1 C56_1 C57_1 C58_1 0.5(5) . . . . ?
C61A_1 C56_1 C57_1 C58_1 -174.6(7) . . . . ?
C61_1 C56_1 C57_1 C58_1 177.9(4) . . . . ?
C56_1 C57_1 C58_1 C59_1 0.0(5) . . . . ?
C57_1 C58_1 C59_1 C60_1 -0.4(5) . . . . ?
C56_1 C55_1 C60_1 C59_1 0.2(4) . . . . ?
N2_1 C55_1 C60_1 C59_1 -172.8(3) . . . . ?
C56_1 C55_1 C60_1 C71_1 177.2(3) . . . . ?
N2_1 C55_1 C60_1 C71_1 4.2(4) . . . . ?
C58_1 C59_1 C60_1 C55_1 0.3(4) . . . . ?
C58_1 C59_1 C60_1 C71_1 -176.8(3) . . . . ?
C55_1 C56_1 C61_1 C66_1 -70.9(8) . . . . ?
C57_1 C56_1 C61_1 C66_1 111.8(8) . . . . ?
C55_1 C56_1 C61_1 C62_1 114.2(8) . . . . ?
C57_1 C56_1 C61_1 C62_1 -63.0(8) . . . . ?
C66_1 C61_1 C62_1 C63_1 0.5(11) . . . . ?
C56_1 C61_1 C62_1 C63_1 175.6(7) . . . . ?
C61_1 C62_1 C63_1 C64_1 -1.4(12) . . . . ?
C62_1 C63_1 C64_1 C65_1 0.5(11) . . . . ?
C62_1 C63_1 C64_1 C67_1 -176.4(7) . . . . ?
C63_1 C64_1 C65_1 C66_1 1.3(11) . . . . ?
C67_1 C64_1 C65_1 C66_1 178.3(7) . . . . ?
C64_1 C65_1 C66_1 C61_1 -2.2(11) . . . . ?
C62_1 C61_1 C66_1 C65_1 1.2(11) . . . . ?
C56_1 C61_1 C66_1 C65_1 -173.8(6) . . . . ?
C65_1 C64_1 C67_1 C68_1 -177.7(8) . . . . ?
C63_1 C64_1 C67_1 C68_1 -1.0(11) . . . . ?
C65_1 C64_1 C67_1 C69_1 -56.6(11) . . . . ?
C63_1 C64_1 C67_1 C69_1 120.1(9) . . . . ?
C65_1 C64_1 C67_1 C70_1 60.2(9) . . . . ?
C63_1 C64_1 C67_1 C70_1 -123.1(8) . . . . ?
C55_1 C60_1 C71_1 C76_1 63.7(5) . . . . ?
C59_1 C60_1 C71_1 C76_1 -119.4(4) . . . . ?
C55_1 C60_1 C71_1 C72_1 -119.2(4) . . . . ?
C59_1 C60_1 C71_1 C72_1 57.8(5) . . . . ?
C76_1 C71_1 C72_1 C73_1 0.6(6) . . . . ?
C60_1 C71_1 C72_1 C73_1 -176.7(4) . . . . ?
C71_1 C72_1 C73_1 C74_1 -0.5(7) . . . . ?
C72_1 C73_1 C74_1 C75_1 0.5(7) . . . . ?
C72_1 C73_1 C74_1 C77_1 177.7(5) . . . . ?
C73_1 C74_1 C75_1 C76_1 -0.8(8) . . . . ?
C77_1 C74_1 C75_1 C76_1 -177.9(6) . . . . ?
C74_1 C75_1 C76_1 C71_1 1.0(8) . . . . ?
C72_1 C71_1 C76_1 C75_1 -0.9(7) . . . . ?
C60_1 C71_1 C76_1 C75_1 176.3(4) . . . . ?
C75_1 C74_1 C77_1 C78_1 -153.7(10) . . . . ?
C73_1 C74_1 C77_1 C78_1 29.3(12) . . . . ?
C75_1 C74_1 C77_1 C79_1 -26.0(12) . . . . ?
C73_1 C74_1 C77_1 C79_1 157.1(9) . . . . ?
C75_1 C74_1 C77_1 C80_1 83.0(15) . . . . ?
C73_1 C74_1 C77_1 C80_1 -94.0(15) . . . . ?
C10_1 C9_1 C81_1 C82_1 106.8(4) . . . . ?
C7_1 C9_1 C81_1 C82_1 -73.1(5) . . . . ?
C9_1 C81_1 C82_1 C83_1 -63.5(4) . . . . ?
C81_1 C82_1 C83_1 C84A_1 -155.2(7) . . . . ?
C81_1 C82_1 C83_1 C84_1 162.3(4) . . . . ?
C82_1 C83_1 C84_1 C85_1 177.8(6) . . . . ?
C83_1 C84_1 C85_1 C86_1 -62.4(11) . . . . ?
C84_1 C85_1 C86_1 C87_1 -58.8(13) . . . . ?
C85_1 C86_1 C87_1 C88_1 -169.1(10) . . . . ?
C86_1 C87_1 C88_1 C89_1 177.9(10) . . . . ?
C87_1 C88_1 C89_1 C90_1 71.8(13) . . . . ?
C22_1 C21_1 C91_1 C92_1 103.0(5) . . . . ?
C19_1 C21_1 C91_1 C92_1 -74.5(5) . . . . ?
C21_1 C91_1 C92_1 C93_1 -60.1(4) . . . . ?
C91_1 C92_1 C93_1 C94_1 -177.5(3) . . . . ?
C92_1 C93_1 C94_1 C95_1 -179.6(4) . . . . ?
C93_1 C94_1 C95_1 C96_1 176.2(5) . . . . ?
C94_1 C95_1 C96_1 C97_1 178.7(6) . . . . ?
C95_1 C96_1 C97_1 C98_1 179.9(7) . . . . ?
C96_1 C97_1 C98_1 C99_1 173.1(10) . . . . ?
C96_1 C97_1 C98_1 C199_1 -179.0(9) . . . . ?
C97_1 C98_1 C99_1 C100_1 169.9(11) . . . . ?
C29_1 C30_1 C35A_1 C36A_1 89(2) . . . . ?
C31_1 C30_1 C35A_1 C36A_1 -88(2) . . . . ?
C29_1 C30_1 C35A_1 C40A_1 -93(3) . . . . ?
C31_1 C30_1 C35A_1 C40A_1 90(3) . . . . ?
C40A_1 C35A_1 C36A_1 C37A_1 0.0 . . . . ?
C30_1 C35A_1 C36A_1 C37A_1 178.2(19) . . . . ?
C35A_1 C36A_1 C37A_1 C38A_1 0.0 . . . . ?
C36A_1 C37A_1 C38A_1 C39A_1 0.0 . . . . ?
C36A_1 C37A_1 C38A_1 C41A_1 178.8(18) . . . . ?
C37A_1 C38A_1 C39A_1 C40A_1 0.0 . . . . ?
C41A_1 C38A_1 C39A_1 C40A_1 -178.8(17) . . . . ?
C38A_1 C39A_1 C40A_1 C35A_1 0.0 . . . . ?
C36A_1 C35A_1 C40A_1 C39A_1 0.0 . . . . ?
C30_1 C35A_1 C40A_1 C39A_1 -178(2) . . . . ?
C37A_1 C38A_1 C41A_1 C42A_1 26(3) . . . . ?
C39A_1 C38A_1 C41A_1 C42A_1 -155(3) . . . . ?
C37A_1 C38A_1 C41A_1 C44A_1 -93(3) . . . . ?
C39A_1 C38A_1 C41A_1 C44A_1 86(3) . . . . ?
C37A_1 C38A_1 C41A_1 C43A_1 146(3) . . . . ?
C39A_1 C38A_1 C41A_1 C43A_1 -35(3) . . . . ?
C55_1 C56_1 C61A_1 C62A_1 69.7(15) . . . . ?
C57_1 C56_1 C61A_1 C62A_1 -115.4(14) . . . . ?
C55_1 C56_1 C61A_1 C66A_1 -112.2(14) . . . . ?
C57_1 C56_1 C61A_1 C66A_1 62.7(15) . . . . ?
C66A_1 C61A_1 C62A_1 C63A_1 -1(2) . . . . ?
C56_1 C61A_1 C62A_1 C63A_1 176.7(13) . . . . ?
C61A_1 C62A_1 C63A_1 C64A_1 0(2) . . . . ?
C62A_1 C63A_1 C64A_1 C65A_1 2(2) . . . . ?
C62A_1 C63A_1 C64A_1 C67A_1 -176.1(15) . . . . ?
C63A_1 C64A_1 C65A_1 C66A_1 -3(2) . . . . ?
C67A_1 C64A_1 C65A_1 C66A_1 175.8(16) . . . . ?
C64A_1 C65A_1 C66A_1 C61A_1 1(2) . . . . ?
C62A_1 C61A_1 C66A_1 C65A_1 1(2) . . . . ?
C56_1 C61A_1 C66A_1 C65A_1 -177.1(15) . . . . ?
C65A_1 C64A_1 C67A_1 C69A_1 171(2) . . . . ?
C63A_1 C64A_1 C67A_1 C69A_1 -11(3) . . . . ?
C65A_1 C64A_1 C67A_1 C68A_1 50(3) . . . . ?
C63A_1 C64A_1 C67A_1 C68A_1 -132(2) . . . . ?
C65A_1 C64A_1 C67A_1 C70A_1 -65(2) . . . . ?
C63A_1 C64A_1 C67A_1 C70A_1 113(2) . . . . ?
C82_1 C83_1 C84A_1 C85A_1 165.6(13) . . . . ?
C83_1 C84A_1 C85A_1 C86A_1 164.7(16) . . . . ?
C84A_1 C85A_1 C86A_1 C87A_1 64(3) . . . . ?
C85A_1 C86A_1 C87A_1 C88A_1 57(4) . . . . ?
C86A_1 C87A_1 C88A_1 C89A_1 -175(3) . . . . ?
C87A_1 C88A_1 C89A_1 C90A_1 -166(4) . . . . ?
C97_1 C98_1 C199_1 C200_1 -48(2) . . . . ?
C18_2 C1_2 C2_2 C3_2 4.3(14) . . . . ?
C1_2 C2_2 C3_2 C4_2 -4.4(16) . . . . ?
C2_2 C3_2 C4_2 C5_2 2.7(15) . . . . ?
C3_2 C4_2 C5_2 C18_2 -0.7(11) . . . . ?
C3_2 C4_2 C5_2 C6_2 176.6(7) . . . . ?
C18_2 C5_2 C6_2 C11_2 -1.3(8) . . . . ?
C4_2 C5_2 C6_2 C11_2 -178.4(6) . . . . ?
C18_2 C5_2 C6_2 C7_2 178.0(6) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.8(9) . . . . ?
C11_2 C6_2 C7_2 C8_2 0.4(9) . . . . ?
C5_2 C6_2 C7_2 C8_2 -178.9(6) . . . . ?
C6_2 C7_2 C8_2 C9_2 1.4(10) . . . . ?
C7_2 C8_2 C9_2 C10_2 -2.3(10) . . . . ?
C8_2 C9_2 C10_2 C11_2 1.4(10) . . . . ?
C7_2 C6_2 C11_2 C10_2 -1.2(8) . . . . ?
C5_2 C6_2 C11_2 C10_2 178.1(5) . . . . ?
C7_2 C6_2 C11_2 C12_2 178.9(5) . . . . ?
C5_2 C6_2 C11_2 C12_2 -1.8(8) . . . . ?
C9_2 C10_2 C11_2 C6_2 0.3(9) . . . . ?
C9_2 C10_2 C11_2 C12_2 -179.8(6) . . . . ?
C6_2 C11_2 C12_2 C13_2 -178.2(6) . . . . ?
C10_2 C11_2 C12_2 C13_2 1.9(9) . . . . ?
C6_2 C11_2 C12_2 C17_2 3.6(8) . . . . ?
C10_2 C11_2 C12_2 C17_2 -176.3(6) . . . . ?
C17_2 C12_2 C13_2 C14_2 0.9(10) . . . . ?
C11_2 C12_2 C13_2 C14_2 -177.3(6) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.0(10) . . . . ?
C13_2 C14_2 C15_2 C16_2 -0.9(15) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.7(16) . . . . ?
C15_2 C16_2 C17_2 C12_2 0.3(12) . . . . ?
C15_2 C16_2 C17_2 C18_2 179.8(8) . . . . ?
C13_2 C12_2 C17_2 C16_2 -1.1(10) . . . . ?
C11_2 C12_2 C17_2 C16_2 177.1(6) . . . . ?
C13_2 C12_2 C17_2 C18_2 179.4(6) . . . . ?
C11_2 C12_2 C17_2 C18_2 -2.3(9) . . . . ?
C4_2 C5_2 C18_2 C17_2 179.8(6) . . . . ?
C6_2 C5_2 C18_2 C17_2 2.5(9) . . . . ?
C4_2 C5_2 C18_2 C1_2 0.7(9) . . . . ?
C6_2 C5_2 C18_2 C1_2 -176.6(5) . . . . ?
C16_2 C17_2 C18_2 C5_2 179.8(6) . . . . ?
C12_2 C17_2 C18_2 C5_2 -0.7(10) . . . . ?
C16_2 C17_2 C18_2 C1_2 -1.1(10) . . . . ?
C12_2 C17_2 C18_2 C1_2 178.4(6) . . . . ?
C2_2 C1_2 C18_2 C5_2 -2.3(10) . . . . ?
C2_2 C1_2 C18_2 C17_2 178.6(7) . . . . ?
C7_101 C2_101 C3_101 C4_101 0.0 . . . . ?
C1_101 C2_101 C3_101 C4_101 177.6(12) . . . . ?
C2_101 C3_101 C4_101 C5_101 0.0 . . . . ?
C3_101 C4_101 C5_101 C6_101 0.0 . . . . ?
C4_101 C5_101 C6_101 C7_101 0.0 . . . . ?
C5_101 C6_101 C7_101 C2_101 0.0 . . . . ?
C3_101 C2_101 C7_101 C6_101 0.0 . . . . ?
C1_101 C2_101 C7_101 C6_101 -177.5(12) . . . . ?
C7_102 C2_102 C3_102 C4_102 0.0 . . . . ?
C1_102 C2_102 C3_102 C4_102 -174(3) . . . . ?
C2_102 C3_102 C4_102 C5_102 0.0 . . . . ?
C3_102 C4_102 C5_102 C6_102 0.0 . . . . ?
C4_102 C5_102 C6_102 C7_102 0.0 . . . . ?
C5_102 C6_102 C7_102 C2_102 0.0 . . . . ?
C3_102 C2_102 C7_102 C6_102 0.0 . . . . ?
C1_102 C2_102 C7_102 C6_102 174(3) . . . . ?
C1_103 C2_103 C3_103 C4_103 178.5(9) . . . . ?
C7_103 C2_103 C3_103 C4_103 -0.6(12) . . . . ?
C2_103 C3_103 C4_103 C5_103 0.1(14) . . . . ?
C3_103 C4_103 C5_103 C6_103 1.1(13) . . . . ?
C4_103 C5_103 C6_103 C7_103 -1.9(10) . . . . ?
C5_103 C6_103 C7_103 C2_103 1.4(10) . . . . ?
C3_103 C2_103 C7_103 C6_103 -0.1(9) . . . . ?
C1_103 C2_103 C7_103 C6_103 -179.3(7) . . . . ?
C7_104 C2_104 C3_104 C4_104 0.0 . . . . ?
C1_104 C2_104 C3_104 C4_104 -177(3) . . . . ?
C2_104 C3_104 C4_104 C5_104 0.0 . . . . ?
C3_104 C4_104 C5_104 C6_104 0.0 . . . . ?
C4_104 C5_104 C6_104 C7_104 0.0 . . . . ?
C5_104 C6_104 C7_104 C2_104 0.0 . . . . ?
C3_104 C2_104 C7_104 C6_104 0.0 . . . . ?
C1_104 C2_104 C7_104 C6_104 177(3) . . . . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.076

