# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_TXQ178-1TolHex_a
_database_code_depnum_ccdc_archive 'CCDC 2190556'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H43 N5 O4, C7 H8'
_chemical_formula_sum            'C59 H51 N5 O4'
_chemical_formula_weight         894.05

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                   21.815(2)
_cell_length_b                   24.526(3)
_cell_length_c                   8.429(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.275(3)
_cell_angle_gamma                90
_cell_volume                     4490.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41238
_cell_measurement_theta_min      0.818
_cell_measurement_theta_max      27.869

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.997
_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     0.61992
_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            79085
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         0.818
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.778
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12553
_reflns_number_gt                10297
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0891P)²+1.3580P] 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         12553
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_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 0.45949(4) 0.44126(4) 0.64144(12) 0.0298(2) Uani 1 1 d . . . . .
O2_1 O 0.49809(5) 0.27361(4) 0.85892(12) 0.0318(2) Uani 1 1 d . . . . .
O3_1 O 0.94822(5) 0.53874(4) -0.03409(12) 0.0328(2) Uani 1 1 d . . . . .
O4_1 O 0.84783(5) 0.63766(4) 0.31754(13) 0.0327(2) Uani 1 1 d . . . . .
N1_1 N 0.77107(5) 0.25515(5) 0.47484(15) 0.0309(2) Uani 1 1 d . . . . .
N2_1 N 0.84228(5) 0.29684(5) 0.31357(15) 0.0314(2) Uani 1 1 d . . . . .
N3_1 N 0.73199(5) 0.40019(4) 0.42536(13) 0.0243(2) Uani 1 1 d . . . . .
N4_1 N 0.47916(5) 0.35775(4) 0.75014(13) 0.0248(2) Uani 1 1 d . . . . .
N5_1 N 0.90384(5) 0.58682(5) 0.15624(13) 0.0265(2) Uani 1 1 d . . . . .
C1_1 C 0.63253(6) 0.44519(5) 0.45190(15) 0.0254(2) Uani 1 1 d . . . . .
H1_1 H 0.644479 0.475495 0.391666 0.030 Uiso 1 1 calc R U . . .
C2_1 C 0.57534(6) 0.44546(5) 0.51435(15) 0.0249(2) Uani 1 1 d . . . . .
H2_1 H 0.549320 0.476373 0.497420 0.030 Uiso 1 1 calc R U . . .
C3_1 C 0.55586(6) 0.40187(5) 0.59997(15) 0.0236(2) Uani 1 1 d . . . . .
C4_1 C 0.59343(6) 0.35514(5) 0.62018(14) 0.0235(2) Uani 1 1 d . . . . .
C5_1 C 0.65134(6) 0.35376(5) 0.55533(15) 0.0237(2) Uani 1 1 d . . . . .
C6_1 C 0.57442(6) 0.30938(5) 0.70525(15) 0.0246(2) Uani 1 1 d . . . . .
C7_1 C 0.61071(6) 0.26322(5) 0.72206(16) 0.0268(2) Uani 1 1 d . . . . .
H7_1 H 0.597934 0.233148 0.781961 0.032 Uiso 1 1 calc R U . . .
C8_1 C 0.66615(6) 0.26054(5) 0.65135(16) 0.0273(2) Uani 1 1 d . . . . .
H8_1 H 0.690171 0.228190 0.660135 0.033 Uiso 1 1 calc R U . . .
C9_1 C 0.68614(6) 0.30495(5) 0.56850(15) 0.0250(2) Uani 1 1 d . . . . .
C10_1 C 0.74131(6) 0.30289(5) 0.48373(16) 0.0266(2) Uani 1 1 d . . . . .
C11_1 C 0.76158(6) 0.34999(5) 0.41048(15) 0.0246(2) Uani 1 1 d . . . . .
C12_1 C 0.81993(7) 0.25513(6) 0.39118(19) 0.0338(3) Uani 1 1 d . . . . .
H12_1 H 0.841292 0.221506 0.386336 0.041 Uiso 1 1 calc R U . . .
C13_1 C 0.81298(6) 0.34479(5) 0.32237(15) 0.0260(2) Uani 1 1 d . . . . .
C14_1 C 0.83666(6) 0.39250(5) 0.24566(15) 0.0253(2) Uani 1 1 d . . . . .
C15_1 C 0.81329(6) 0.44364(5) 0.28996(15) 0.0242(2) Uani 1 1 d . . . . .
C16_1 C 0.88423(6) 0.38966(6) 0.14751(16) 0.0287(3) Uani 1 1 d . . . . .
H16_1 H 0.900105 0.355210 0.119929 0.034 Uiso 1 1 calc R U . . .
C17_1 C 0.90882(6) 0.43757(6) 0.08910(16) 0.0291(3) Uani 1 1 d . . . . .
H17_1 H 0.939879 0.435441 0.017380 0.035 Uiso 1 1 calc R U . . .
C18_1 C 0.88829(6) 0.48783(5) 0.13494(15) 0.0261(2) Uani 1 1 d . . . . .
C19_1 C 0.84205(6) 0.49188(5) 0.24192(15) 0.0245(2) Uani 1 1 d . . . . .
C20_1 C 0.82602(6) 0.54300(5) 0.30336(15) 0.0255(2) Uani 1 1 d . . . . .
C21_1 C 0.78316(6) 0.54514(5) 0.41403(16) 0.0273(2) Uani 1 1 d . . . . .
H21_1 H 0.774502 0.579064 0.461616 0.033 Uiso 1 1 calc R U . . .
C22_1 C 0.75232(6) 0.49828(5) 0.45714(15) 0.0268(2) Uani 1 1 d . . . . .
H22_1 H 0.722722 0.500808 0.532727 0.032 Uiso 1 1 calc R U . . .
C23_1 C 0.76440(6) 0.44817(5) 0.39096(15) 0.0243(2) Uani 1 1 d . . . . .
C24_1 C 0.67204(6) 0.40099(5) 0.47714(15) 0.0238(2) Uani 1 1 d . . . . .
C25_1 C 0.49527(6) 0.40322(5) 0.66255(15) 0.0243(2) Uani 1 1 d . . . . .
C26_1 C 0.51526(6) 0.31071(5) 0.77819(15) 0.0256(2) Uani 1 1 d . . . . .
C27_1 C 0.91584(6) 0.53825(6) 0.07609(16) 0.0275(3) Uani 1 1 d . . . . .
C28_1 C 0.85839(6) 0.59304(5) 0.26272(15) 0.0268(2) Uani 1 1 d . . . . .
C29_1 C 0.42009(6) 0.36017(5) 0.81670(15) 0.0243(2) Uani 1 1 d . . . . .
C30_1 C 0.36750(6) 0.34380(5) 0.72201(15) 0.0254(2) Uani 1 1 d . . . . .
C31_1 C 0.31132(6) 0.34641(5) 0.78854(16) 0.0283(3) Uani 1 1 d . . . . .
H31_1 H 0.274589 0.335665 0.727223 0.034 Uiso 1 1 calc R U . . .
C32_1 C 0.30875(7) 0.36461(6) 0.94387(17) 0.0313(3) Uani 1 1 d . . . . .
H32_1 H 0.270365 0.365573 0.988701 0.038 Uiso 1 1 calc R U . . .
C33_1 C 0.36163(7) 0.38135(6) 1.03371(16) 0.0313(3) Uani 1 1 d . . . . .
H33_1 H 0.359015 0.393926 1.139480 0.038 Uiso 1 1 calc R U . . .
C34_1 C 0.41869(6) 0.38010(5) 0.97185(15) 0.0273(2) Uani 1 1 d . . . . .
C35_1 C 0.37094(6) 0.32079(5) 0.55639(15) 0.0277(3) Uani 1 1 d . . . . .
H35_1 H 0.411080 0.332303 0.518464 0.033 Uiso 1 1 calc R U . . .
C36_1 C 0.31943(8) 0.34153(7) 0.43703(17) 0.0387(3) Uani 1 1 d . . . . .
H36A_1 H 0.324529 0.326308 0.331546 0.058 Uiso 1 1 calc R U . . .
H36B_1 H 0.321104 0.381416 0.432009 0.058 Uiso 1 1 calc R U . . .
H36C_1 H 0.279568 0.330190 0.470825 0.058 Uiso 1 1 calc R U . . .
C37_1 C 0.37008(8) 0.25870(6) 0.56334(18) 0.0364(3) Uani 1 1 d . . . . .
H37A_1 H 0.376492 0.243850 0.458206 0.055 Uiso 1 1 calc R U . . .
H37B_1 H 0.330206 0.246365 0.594720 0.055 Uiso 1 1 calc R U . . .
H37C_1 H 0.402979 0.245972 0.641565 0.055 Uiso 1 1 calc R U . . .
C38_1 C 0.47633(7) 0.39913(6) 1.07154(16) 0.0314(3) Uani 1 1 d . . . . .
H38_1 H 0.509178 0.404772 0.997857 0.038 Uiso 1 1 calc R U . . .
C39_1 C 0.46680(9) 0.45321(7) 1.1552(2) 0.0451(4) Uani 1 1 d . . . . .
H39A_1 H 0.448690 0.479764 1.077584 0.068 Uiso 1 1 calc R U . . .
H39B_1 H 0.506534 0.466858 1.202770 0.068 Uiso 1 1 calc R U . . .
H39C_1 H 0.439061 0.447747 1.238855 0.068 Uiso 1 1 calc R U . . .
C40_1 C 0.49909(8) 0.35526(7) 1.1922(2) 0.0415(3) Uani 1 1 d . . . . .
H40A_1 H 0.505872 0.321121 1.136032 0.062 Uiso 1 1 calc R U . . .
H40B_1 H 0.468147 0.349448 1.267773 0.062 Uiso 1 1 calc R U . . .
H40C_1 H 0.537797 0.367156 1.250098 0.062 Uiso 1 1 calc R U . . .
C41_1 C 0.94244(6) 0.63377(6) 0.13212(16) 0.0287(3) Uani 1 1 d . . . . .
C42_1 C 0.92211(6) 0.67407(6) 0.02317(17) 0.0305(3) Uani 1 1 d . . . . .
C43_1 C 0.96069(7) 0.71907(6) 0.0091(2) 0.0375(3) Uani 1 1 d . . . . .
H43_1 H 0.948604 0.747116 -0.064964 0.045 Uiso 1 1 calc R U . . .
C44_1 C 1.01621(7) 0.72321(7) 0.1018(2) 0.0423(4) Uani 1 1 d . . . . .
H44_1 H 1.041445 0.754398 0.092454 0.051 Uiso 1 1 calc R U . . .
C45_1 C 1.03527(7) 0.68229(7) 0.2081(2) 0.0397(3) Uani 1 1 d . . . . .
H45_1 H 1.073569 0.685744 0.270640 0.048 Uiso 1 1 calc R U . . .
C46_1 C 0.99928(6) 0.63614(7) 0.22481(17) 0.0340(3) Uani 1 1 d . . . . .
C47_1 C 0.86164(7) 0.66965(6) -0.07989(17) 0.0324(3) Uani 1 1 d . . . . .
H47_1 H 0.837773 0.638963 -0.037418 0.039 Uiso 1 1 calc R U . . .
C48_1 C 0.87345(9) 0.65530(8) -0.2515(2) 0.0472(4) Uani 1 1 d . . . . .
H48A_1 H 0.834030 0.651212 -0.316169 0.071 Uiso 1 1 calc R U . . .
H48B_1 H 0.896499 0.621021 -0.252196 0.071 Uiso 1 1 calc R U . . .
H48C_1 H 0.897357 0.684505 -0.295819 0.071 Uiso 1 1 calc R U . . .
C49_1 C 0.82271(8) 0.72125(7) -0.0742(2) 0.0413(3) Uani 1 1 d . . . . .
H49A_1 H 0.844596 0.751944 -0.117577 0.062 Uiso 1 1 calc R U . . .
H49B_1 H 0.815267 0.729080 0.036404 0.062 Uiso 1 1 calc R U . . .
H49C_1 H 0.783271 0.715838 -0.137831 0.062 Uiso 1 1 calc R U . . .
C50_1 C 1.01963(8) 0.59162(8) 0.3432(2) 0.0422(4) Uani 1 1 d . . . . .
H50_1 H 0.997266 0.557524 0.307614 0.051 Uiso 1 1 calc R U . . .
C51_1 C 1.08852(9) 0.57917(10) 0.3530(2) 0.0565(5) Uani 1 1 d . . . . .
H51A_1 H 1.100046 0.569242 0.247147 0.085 Uiso 1 1 calc R U . . .
H51B_1 H 1.097909 0.548804 0.426861 0.085 Uiso 1 1 calc R U . . .
H51C_1 H 1.111791 0.611488 0.391436 0.085 Uiso 1 1 calc R U . . .
C52_1 C 1.00092(10) 0.60576(11) 0.5077(2) 0.0630(6) Uani 1 1 d . . . . .
H52A_1 H 1.023722 0.638030 0.548446 0.094 Uiso 1 1 calc R U . . .
H52B_1 H 1.010341 0.574991 0.580076 0.094 Uiso 1 1 calc R U . . .
H52C_1 H 0.956650 0.613354 0.500661 0.094 Uiso 1 1 calc R U . . .
C1_101 C 0.76923(8) 0.52480(7) 0.8640(2) 0.0430(4) Uani 1 1 d . . . . .
H1A_101 H 0.804727 0.512778 0.809811 0.065 Uiso 1 1 calc R U . . .
H1B_101 H 0.783533 0.546266 0.958291 0.065 Uiso 1 1 calc R U . . .
H1C_101 H 0.742204 0.547267 0.791315 0.065 Uiso 1 1 calc R U . . .
C2_101 C 0.73456(8) 0.47621(7) 0.91371(18) 0.0395(3) Uani 1 1 d . . . . .
C3_101 C 0.75148(9) 0.42258(8) 0.8758(2) 0.0493(4) Uani 1 1 d . . . . .
H3_101 H 0.785694 0.416884 0.815785 0.059 Uiso 1 1 calc R U . . .
C4_101 C 0.71928(10) 0.37855(7) 0.9244(2) 0.0516(5) Uani 1 1 d . . . . .
H4_101 H 0.732046 0.342781 0.899331 0.062 Uiso 1 1 calc R U . . .
C5_101 C 0.66768(10) 0.38552(8) 1.0107(2) 0.0540(5) Uani 1 1 d . . . . .
H5_101 H 0.645147 0.354867 1.042450 0.065 Uiso 1 1 calc R U . . .
C6_101 C 0.65055(9) 0.43714(8) 1.0480(2) 0.0492(4) Uani 1 1 d . . . . .
H6_101 H 0.615727 0.442759 1.105951 0.059 Uiso 1 1 calc R U . . .
C7_101 C 0.68429(8) 0.48155(7) 1.0009(2) 0.0401(3) Uani 1 1 d . . . . .
H7_101 H 0.672194 0.517105 1.030076 0.048 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 1.2190(16) . ?
O2_1 C26_1 1.2158(16) . ?
O3_1 C27_1 1.2173(15) . ?
O4_1 C28_1 1.2181(17) . ?
N1_1 C12_1 1.3311(18) . ?
N1_1 C10_1 1.3441(17) . ?
N2_1 C12_1 1.3307(19) . ?
N2_1 C13_1 1.3438(17) . ?
N3_1 C11_1 1.4012(16) . ?
N3_1 C23_1 1.4164(16) . ?
N3_1 C24_1 1.4164(15) . ?
N4_1 C25_1 1.4000(15) . ?
N4_1 C26_1 1.4047(16) . ?
N4_1 C29_1 1.4532(15) . ?
N5_1 C28_1 1.4055(16) . ?
N5_1 C27_1 1.4058(17) . ?
N5_1 C41_1 1.4520(17) . ?
C1_1 C24_1 1.3890(18) . ?
C1_1 C2_1 1.3980(17) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.3788(17) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.4100(17) . ?
C3_1 C25_1 1.4678(17) . ?
C4_1 C6_1 1.4145(17) . ?
C4_1 C5_1 1.4224(17) . ?
C5_1 C9_1 1.4164(17) . ?
C5_1 C24_1 1.4264(17) . ?
C6_1 C7_1 1.3811(18) . ?
C6_1 C26_1 1.4801(17) . ?
C7_1 C8_1 1.3981(18) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.3858(18) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.4560(17) . ?
C10_1 C11_1 1.4005(18) . ?
C11_1 C13_1 1.4066(17) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.4545(18) . ?
C14_1 C16_1 1.3871(17) . ?
C14_1 C15_1 1.4169(17) . ?
C15_1 C19_1 1.4155(17) . ?
C15_1 C23_1 1.4288(16) . ?
C16_1 C17_1 1.3999(19) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.3789(18) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.4171(16) . ?
C18_1 C27_1 1.4803(18) . ?
C19_1 C20_1 1.4127(18) . ?
C20_1 C21_1 1.3813(17) . ?
C20_1 C28_1 1.4719(17) . ?
C21_1 C22_1 1.3965(18) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.3850(18) . ?
C22_1 H22_1 0.9500 . ?
C29_1 C30_1 1.3951(19) . ?
C29_1 C34_1 1.3990(18) . ?
C30_1 C31_1 1.3953(17) . ?
C30_1 C35_1 1.5140(18) . ?
C31_1 C32_1 1.3894(19) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.383(2) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.3934(18) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C38_1 1.520(2) . ?
C35_1 C37_1 1.524(2) . ?
C35_1 C36_1 1.525(2) . ?
C35_1 H35_1 1.0000 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 H37A_1 0.9800 . ?
C37_1 H37B_1 0.9800 . ?
C37_1 H37C_1 0.9800 . ?
C38_1 C39_1 1.525(2) . ?
C38_1 C40_1 1.532(2) . ?
C38_1 H38_1 1.0000 . ?
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 1.394(2) . ?
C41_1 C46_1 1.405(2) . ?
C42_1 C43_1 1.3996(19) . ?
C42_1 C47_1 1.515(2) . ?
C43_1 C44_1 1.383(2) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.383(3) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.392(2) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C50_1 1.518(2) . ?
C47_1 C49_1 1.527(2) . ?
C47_1 C48_1 1.533(2) . ?
C47_1 H47_1 1.0000 . ?
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 C52_1 1.521(3) . ?
C50_1 C51_1 1.528(3) . ?
C50_1 H50_1 1.0000 . ?
C51_1 H51A_1 0.9800 . ?
C51_1 H51B_1 0.9800 . ?
C51_1 H51C_1 0.9800 . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C1_101 C2_101 1.492(2) . ?
C1_101 H1A_101 0.9800 . ?
C1_101 H1B_101 0.9800 . ?
C1_101 H1C_101 0.9800 . ?
C2_101 C7_101 1.381(2) . ?
C2_101 C3_101 1.411(2) . ?
C3_101 C4_101 1.371(3) . ?
C3_101 H3_101 0.9500 . ?
C4_101 C5_101 1.406(3) . ?
C4_101 H4_101 0.9500 . ?
C5_101 C6_101 1.365(3) . ?
C5_101 H5_101 0.9500 . ?
C6_101 C7_101 1.393(2) . ?
C6_101 H6_101 0.9500 . ?
C7_101 H7_101 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
C12_1 N1_1 C10_1 116.38(12) . . ?
C12_1 N2_1 C13_1 116.62(12) . . ?
C11_1 N3_1 C23_1 117.97(10) . . ?
C11_1 N3_1 C24_1 119.05(10) . . ?
C23_1 N3_1 C24_1 122.96(10) . . ?
C25_1 N4_1 C26_1 125.38(10) . . ?
C25_1 N4_1 C29_1 116.46(10) . . ?
C26_1 N4_1 C29_1 118.15(10) . . ?
C28_1 N5_1 C27_1 124.92(11) . . ?
C28_1 N5_1 C41_1 117.10(11) . . ?
C27_1 N5_1 C41_1 117.95(10) . . ?
C24_1 C1_1 C2_1 120.58(11) . . ?
C24_1 C1_1 H1_1 119.7 . . ?
C2_1 C1_1 H1_1 119.7 . . ?
C3_1 C2_1 C1_1 121.47(12) . . ?
C3_1 C2_1 H2_1 119.3 . . ?
C1_1 C2_1 H2_1 119.3 . . ?
C2_1 C3_1 C4_1 119.33(11) . . ?
C2_1 C3_1 C25_1 120.10(11) . . ?
C4_1 C3_1 C25_1 120.50(11) . . ?
C3_1 C4_1 C6_1 120.80(11) . . ?
C3_1 C4_1 C5_1 119.99(11) . . ?
C6_1 C4_1 C5_1 119.21(11) . . ?
C9_1 C5_1 C4_1 118.59(11) . . ?
C9_1 C5_1 C24_1 122.17(11) . . ?
C4_1 C5_1 C24_1 119.23(11) . . ?
C7_1 C6_1 C4_1 120.69(11) . . ?
C7_1 C6_1 C26_1 119.27(11) . . ?
C4_1 C6_1 C26_1 120.04(11) . . ?
C6_1 C7_1 C8_1 120.33(12) . . ?
C6_1 C7_1 H7_1 119.8 . . ?
C8_1 C7_1 H7_1 119.8 . . ?
C9_1 C8_1 C7_1 120.16(12) . . ?
C9_1 C8_1 H8_1 119.9 . . ?
C7_1 C8_1 H8_1 119.9 . . ?
C8_1 C9_1 C5_1 120.84(11) . . ?
C8_1 C9_1 C10_1 122.19(12) . . ?
C5_1 C9_1 C10_1 116.88(11) . . ?
N1_1 C10_1 C11_1 121.35(12) . . ?
N1_1 C10_1 C9_1 118.87(11) . . ?
C11_1 C10_1 C9_1 119.76(11) . . ?
C10_1 C11_1 N3_1 121.25(11) . . ?
C10_1 C11_1 C13_1 117.22(11) . . ?
N3_1 C11_1 C13_1 121.53(11) . . ?
N2_1 C12_1 N1_1 127.41(13) . . ?
N2_1 C12_1 H12_1 116.3 . . ?
N1_1 C12_1 H12_1 116.3 . . ?
N2_1 C13_1 C11_1 120.98(12) . . ?
N2_1 C13_1 C14_1 119.30(11) . . ?
C11_1 C13_1 C14_1 119.66(11) . . ?
C16_1 C14_1 C15_1 120.58(12) . . ?
C16_1 C14_1 C13_1 122.71(12) . . ?
C15_1 C14_1 C13_1 116.35(11) . . ?
C19_1 C15_1 C14_1 119.00(11) . . ?
C19_1 C15_1 C23_1 118.70(11) . . ?
C14_1 C15_1 C23_1 122.15(11) . . ?
C14_1 C16_1 C17_1 119.96(12) . . ?
C14_1 C16_1 H16_1 120.0 . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C18_1 C17_1 C16_1 120.47(12) . . ?
C18_1 C17_1 H17_1 119.8 . . ?
C16_1 C17_1 H17_1 119.8 . . ?
C17_1 C18_1 C19_1 120.63(12) . . ?
C17_1 C18_1 C27_1 120.04(11) . . ?
C19_1 C18_1 C27_1 119.31(11) . . ?
C20_1 C19_1 C15_1 120.38(11) . . ?
C20_1 C19_1 C18_1 120.66(11) . . ?
C15_1 C19_1 C18_1 118.93(11) . . ?
C21_1 C20_1 C19_1 119.15(11) . . ?
C21_1 C20_1 C28_1 119.63(12) . . ?
C19_1 C20_1 C28_1 120.97(11) . . ?
C20_1 C21_1 C22_1 121.10(12) . . ?
C20_1 C21_1 H21_1 119.5 . . ?
C22_1 C21_1 H21_1 119.5 . . ?
C23_1 C22_1 C21_1 120.77(11) . . ?
C23_1 C22_1 H22_1 119.6 . . ?
C21_1 C22_1 H22_1 119.6 . . ?
C22_1 C23_1 N3_1 122.53(11) . . ?
C22_1 C23_1 C15_1 119.27(11) . . ?
N3_1 C23_1 C15_1 118.13(11) . . ?
C1_1 C24_1 N3_1 122.75(11) . . ?
C1_1 C24_1 C5_1 119.09(11) . . ?
N3_1 C24_1 C5_1 118.14(11) . . ?
O1_1 C25_1 N4_1 119.88(11) . . ?
O1_1 C25_1 C3_1 123.41(11) . . ?
N4_1 C25_1 C3_1 116.71(11) . . ?
O2_1 C26_1 N4_1 120.81(11) . . ?
O2_1 C26_1 C6_1 122.77(12) . . ?
N4_1 C26_1 C6_1 116.42(10) . . ?
O3_1 C27_1 N5_1 120.34(12) . . ?
O3_1 C27_1 C18_1 123.07(12) . . ?
N5_1 C27_1 C18_1 116.58(11) . . ?
O4_1 C28_1 N5_1 120.59(12) . . ?
O4_1 C28_1 C20_1 123.32(11) . . ?
N5_1 C28_1 C20_1 116.09(11) . . ?
C30_1 C29_1 C34_1 123.22(11) . . ?
C30_1 C29_1 N4_1 118.63(11) . . ?
C34_1 C29_1 N4_1 118.13(12) . . ?
C29_1 C30_1 C31_1 117.60(12) . . ?
C29_1 C30_1 C35_1 121.80(11) . . ?
C31_1 C30_1 C35_1 120.50(12) . . ?
C32_1 C31_1 C30_1 120.44(13) . . ?
C32_1 C31_1 H31_1 119.8 . . ?
C30_1 C31_1 H31_1 119.8 . . ?
C33_1 C32_1 C31_1 120.49(12) . . ?
C33_1 C32_1 H32_1 119.8 . . ?
C31_1 C32_1 H32_1 119.8 . . ?
C32_1 C33_1 C34_1 121.16(12) . . ?
C32_1 C33_1 H33_1 119.4 . . ?
C34_1 C33_1 H33_1 119.4 . . ?
C33_1 C34_1 C29_1 117.04(12) . . ?
C33_1 C34_1 C38_1 120.55(12) . . ?
C29_1 C34_1 C38_1 122.41(12) . . ?
C30_1 C35_1 C37_1 109.58(11) . . ?
C30_1 C35_1 C36_1 112.83(11) . . ?
C37_1 C35_1 C36_1 110.34(12) . . ?
C30_1 C35_1 H35_1 108.0 . . ?
C37_1 C35_1 H35_1 108.0 . . ?
C36_1 C35_1 H35_1 108.0 . . ?
C35_1 C36_1 H36A_1 109.5 . . ?
C35_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C35_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C35_1 C37_1 H37A_1 109.5 . . ?
C35_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C35_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C34_1 C38_1 C39_1 112.43(13) . . ?
C34_1 C38_1 C40_1 110.64(12) . . ?
C39_1 C38_1 C40_1 110.70(13) . . ?
C34_1 C38_1 H38_1 107.6 . . ?
C39_1 C38_1 H38_1 107.6 . . ?
C40_1 C38_1 H38_1 107.6 . . ?
C38_1 C39_1 H39A_1 109.5 . . ?
C38_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C38_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C38_1 C40_1 H40A_1 109.5 . . ?
C38_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C38_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_1 123.26(13) . . ?
C42_1 C41_1 N5_1 120.08(12) . . ?
C46_1 C41_1 N5_1 116.65(12) . . ?
C41_1 C42_1 C43_1 117.23(14) . . ?
C41_1 C42_1 C47_1 122.32(12) . . ?
C43_1 C42_1 C47_1 120.44(13) . . ?
C44_1 C43_1 C42_1 120.81(15) . . ?
C44_1 C43_1 H43_1 119.6 . . ?
C42_1 C43_1 H43_1 119.6 . . ?
C45_1 C44_1 C43_1 120.52(14) . . ?
C45_1 C44_1 H44_1 119.7 . . ?
C43_1 C44_1 H44_1 119.7 . . ?
C44_1 C45_1 C46_1 121.12(15) . . ?
C44_1 C45_1 H45_1 119.4 . . ?
C46_1 C45_1 H45_1 119.4 . . ?
C45_1 C46_1 C41_1 117.02(14) . . ?
C45_1 C46_1 C50_1 121.21(14) . . ?
C41_1 C46_1 C50_1 121.72(13) . . ?
C42_1 C47_1 C49_1 112.34(13) . . ?
C42_1 C47_1 C48_1 110.14(13) . . ?
C49_1 C47_1 C48_1 111.21(14) . . ?
C42_1 C47_1 H47_1 107.6 . . ?
C49_1 C47_1 H47_1 107.6 . . ?
C48_1 C47_1 H47_1 107.6 . . ?
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 . . ?
C46_1 C50_1 C52_1 110.40(16) . . ?
C46_1 C50_1 C51_1 113.97(15) . . ?
C52_1 C50_1 C51_1 109.92(15) . . ?
C46_1 C50_1 H50_1 107.4 . . ?
C52_1 C50_1 H50_1 107.4 . . ?
C51_1 C50_1 H50_1 107.4 . . ?
C50_1 C51_1 H51A_1 109.5 . . ?
C50_1 C51_1 H51B_1 109.5 . . ?
H51A_1 C51_1 H51B_1 109.5 . . ?
C50_1 C51_1 H51C_1 109.5 . . ?
H51A_1 C51_1 H51C_1 109.5 . . ?
H51B_1 C51_1 H51C_1 109.5 . . ?
C50_1 C52_1 H52A_1 109.5 . . ?
C50_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C50_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
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 . . ?
C7_101 C2_101 C3_101 116.47(17) . . ?
C7_101 C2_101 C1_101 121.43(15) . . ?
C3_101 C2_101 C1_101 122.09(16) . . ?
C4_101 C3_101 C2_101 121.00(19) . . ?
C4_101 C3_101 H3_101 119.5 . . ?
C2_101 C3_101 H3_101 119.5 . . ?
C3_101 C4_101 C5_101 121.01(17) . . ?
C3_101 C4_101 H4_101 119.5 . . ?
C5_101 C4_101 H4_101 119.5 . . ?
C6_101 C5_101 C4_101 118.77(18) . . ?
C6_101 C5_101 H5_101 120.6 . . ?
C4_101 C5_101 H5_101 120.6 . . ?
C5_101 C6_101 C7_101 119.77(19) . . ?
C5_101 C6_101 H6_101 120.1 . . ?
C7_101 C6_101 H6_101 120.1 . . ?
C2_101 C7_101 C6_101 122.95(16) . . ?
C2_101 C7_101 H7_101 118.5 . . ?
C6_101 C7_101 H7_101 118.5 . . ?

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
C24_1 C1_1 C2_1 C3_1 -1.2(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -2.33(19) . . . . ?
C1_1 C2_1 C3_1 C25_1 -179.38(12) . . . . ?
C2_1 C3_1 C4_1 C6_1 -179.03(12) . . . . ?
C25_1 C3_1 C4_1 C6_1 -1.99(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.28(19) . . . . ?
C25_1 C3_1 C4_1 C5_1 178.32(11) . . . . ?
C3_1 C4_1 C5_1 C9_1 -175.86(12) . . . . ?
C6_1 C4_1 C5_1 C9_1 4.44(18) . . . . ?
C3_1 C4_1 C5_1 C24_1 3.11(18) . . . . ?
C6_1 C4_1 C5_1 C24_1 -176.58(11) . . . . ?
C3_1 C4_1 C6_1 C7_1 178.64(12) . . . . ?
C5_1 C4_1 C6_1 C7_1 -1.66(19) . . . . ?
C3_1 C4_1 C6_1 C26_1 -1.71(19) . . . . ?
C5_1 C4_1 C6_1 C26_1 177.99(11) . . . . ?
C4_1 C6_1 C7_1 C8_1 -1.7(2) . . . . ?
C26_1 C6_1 C7_1 C8_1 178.62(12) . . . . ?
C6_1 C7_1 C8_1 C9_1 2.3(2) . . . . ?
C7_1 C8_1 C9_1 C5_1 0.6(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 -175.72(12) . . . . ?
C4_1 C5_1 C9_1 C8_1 -3.98(19) . . . . ?
C24_1 C5_1 C9_1 C8_1 177.08(12) . . . . ?
C4_1 C5_1 C9_1 C10_1 172.57(11) . . . . ?
C24_1 C5_1 C9_1 C10_1 -6.37(18) . . . . ?
C12_1 N1_1 C10_1 C11_1 -0.9(2) . . . . ?
C12_1 N1_1 C10_1 C9_1 177.69(13) . . . . ?
C8_1 C9_1 C10_1 N1_1 5.4(2) . . . . ?
C5_1 C9_1 C10_1 N1_1 -171.07(12) . . . . ?
C8_1 C9_1 C10_1 C11_1 -175.93(12) . . . . ?
C5_1 C9_1 C10_1 C11_1 7.57(18) . . . . ?
N1_1 C10_1 C11_1 N3_1 -177.35(12) . . . . ?
C9_1 C10_1 C11_1 N3_1 4.05(19) . . . . ?
N1_1 C10_1 C11_1 C13_1 2.29(19) . . . . ?
C9_1 C10_1 C11_1 C13_1 -176.31(12) . . . . ?
C23_1 N3_1 C11_1 C10_1 161.48(12) . . . . ?
C24_1 N3_1 C11_1 C10_1 -17.12(18) . . . . ?
C23_1 N3_1 C11_1 C13_1 -18.15(18) . . . . ?
C24_1 N3_1 C11_1 C13_1 163.26(12) . . . . ?
C13_1 N2_1 C12_1 N1_1 1.2(2) . . . . ?
C10_1 N1_1 C12_1 N2_1 -0.9(2) . . . . ?
C12_1 N2_1 C13_1 C11_1 0.4(2) . . . . ?
C12_1 N2_1 C13_1 C14_1 177.47(13) . . . . ?
C10_1 C11_1 C13_1 N2_1 -1.99(19) . . . . ?
N3_1 C11_1 C13_1 N2_1 177.65(12) . . . . ?
C10_1 C11_1 C13_1 C14_1 -179.08(12) . . . . ?
N3_1 C11_1 C13_1 C14_1 0.56(19) . . . . ?
N2_1 C13_1 C14_1 C16_1 7.7(2) . . . . ?
C11_1 C13_1 C14_1 C16_1 -175.14(12) . . . . ?
N2_1 C13_1 C14_1 C15_1 -165.49(12) . . . . ?
C11_1 C13_1 C14_1 C15_1 11.65(18) . . . . ?
C16_1 C14_1 C15_1 C19_1 -4.44(19) . . . . ?
C13_1 C14_1 C15_1 C19_1 168.93(12) . . . . ?
C16_1 C14_1 C15_1 C23_1 -179.92(12) . . . . ?
C13_1 C14_1 C15_1 C23_1 -6.56(18) . . . . ?
C15_1 C14_1 C16_1 C17_1 -1.1(2) . . . . ?
C13_1 C14_1 C16_1 C17_1 -174.05(12) . . . . ?
C14_1 C16_1 C17_1 C18_1 3.3(2) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.1(2) . . . . ?
C16_1 C17_1 C18_1 C27_1 178.27(13) . . . . ?
C14_1 C15_1 C19_1 C20_1 -170.54(12) . . . . ?
C23_1 C15_1 C19_1 C20_1 5.11(19) . . . . ?
C14_1 C15_1 C19_1 C18_1 7.70(18) . . . . ?
C23_1 C15_1 C19_1 C18_1 -176.66(11) . . . . ?
C17_1 C18_1 C19_1 C20_1 172.62(12) . . . . ?
C27_1 C18_1 C19_1 C20_1 -5.61(19) . . . . ?
C17_1 C18_1 C19_1 C15_1 -5.60(19) . . . . ?
C27_1 C18_1 C19_1 C15_1 176.17(11) . . . . ?
C15_1 C19_1 C20_1 C21_1 1.71(19) . . . . ?
C18_1 C19_1 C20_1 C21_1 -176.49(12) . . . . ?
C15_1 C19_1 C20_1 C28_1 175.94(12) . . . . ?
C18_1 C19_1 C20_1 C28_1 -2.26(19) . . . . ?
C19_1 C20_1 C21_1 C22_1 -4.7(2) . . . . ?
C28_1 C20_1 C21_1 C22_1 -179.00(12) . . . . ?
C20_1 C21_1 C22_1 C23_1 0.6(2) . . . . ?
C21_1 C22_1 C23_1 N3_1 -176.75(12) . . . . ?
C21_1 C22_1 C23_1 C15_1 6.3(2) . . . . ?
C11_1 N3_1 C23_1 C22_1 -154.12(13) . . . . ?
C24_1 N3_1 C23_1 C22_1 24.41(19) . . . . ?
C11_1 N3_1 C23_1 C15_1 22.83(17) . . . . ?
C24_1 N3_1 C23_1 C15_1 -158.63(12) . . . . ?
C19_1 C15_1 C23_1 C22_1 -9.08(19) . . . . ?
C14_1 C15_1 C23_1 C22_1 166.42(12) . . . . ?
C19_1 C15_1 C23_1 N3_1 173.87(11) . . . . ?
C14_1 C15_1 C23_1 N3_1 -10.63(18) . . . . ?
C2_1 C1_1 C24_1 N3_1 -175.80(12) . . . . ?
C2_1 C1_1 C24_1 C5_1 5.59(19) . . . . ?
C11_1 N3_1 C24_1 C1_1 -160.68(12) . . . . ?
C23_1 N3_1 C24_1 C1_1 20.80(19) . . . . ?
C11_1 N3_1 C24_1 C5_1 17.94(17) . . . . ?
C23_1 N3_1 C24_1 C5_1 -160.58(11) . . . . ?
C9_1 C5_1 C24_1 C1_1 172.43(12) . . . . ?
C4_1 C5_1 C24_1 C1_1 -6.51(18) . . . . ?
C9_1 C5_1 C24_1 N3_1 -6.24(18) . . . . ?
C4_1 C5_1 C24_1 N3_1 174.82(11) . . . . ?
C26_1 N4_1 C25_1 O1_1 177.72(12) . . . . ?
C29_1 N4_1 C25_1 O1_1 -2.32(18) . . . . ?
C26_1 N4_1 C25_1 C3_1 -2.13(19) . . . . ?
C29_1 N4_1 C25_1 C3_1 177.83(10) . . . . ?
C2_1 C3_1 C25_1 O1_1 1.0(2) . . . . ?
C4_1 C3_1 C25_1 O1_1 -175.99(13) . . . . ?
C2_1 C3_1 C25_1 N4_1 -179.13(11) . . . . ?
C4_1 C3_1 C25_1 N4_1 3.85(18) . . . . ?
C25_1 N4_1 C26_1 O2_1 178.34(12) . . . . ?
C29_1 N4_1 C26_1 O2_1 -1.61(19) . . . . ?
C25_1 N4_1 C26_1 C6_1 -1.39(19) . . . . ?
C29_1 N4_1 C26_1 C6_1 178.65(11) . . . . ?
C7_1 C6_1 C26_1 O2_1 3.3(2) . . . . ?
C4_1 C6_1 C26_1 O2_1 -176.37(12) . . . . ?
C7_1 C6_1 C26_1 N4_1 -176.99(12) . . . . ?
C4_1 C6_1 C26_1 N4_1 3.35(18) . . . . ?
C28_1 N5_1 C27_1 O3_1 167.06(13) . . . . ?
C41_1 N5_1 C27_1 O3_1 -15.15(19) . . . . ?
C28_1 N5_1 C27_1 C18_1 -14.07(19) . . . . ?
C41_1 N5_1 C27_1 C18_1 163.73(12) . . . . ?
C17_1 C18_1 C27_1 O3_1 13.8(2) . . . . ?
C19_1 C18_1 C27_1 O3_1 -167.92(13) . . . . ?
C17_1 C18_1 C27_1 N5_1 -165.00(12) . . . . ?
C19_1 C18_1 C27_1 N5_1 13.25(18) . . . . ?
C27_1 N5_1 C28_1 O4_1 -174.24(13) . . . . ?
C41_1 N5_1 C28_1 O4_1 7.95(19) . . . . ?
C27_1 N5_1 C28_1 C20_1 6.48(19) . . . . ?
C41_1 N5_1 C28_1 C20_1 -171.33(11) . . . . ?
C21_1 C20_1 C28_1 O4_1 -2.9(2) . . . . ?
C19_1 C20_1 C28_1 O4_1 -177.07(13) . . . . ?
C21_1 C20_1 C28_1 N5_1 176.38(12) . . . . ?
C19_1 C20_1 C28_1 N5_1 2.18(19) . . . . ?
C25_1 N4_1 C29_1 C30_1 86.15(14) . . . . ?
C26_1 N4_1 C29_1 C30_1 -93.89(14) . . . . ?
C25_1 N4_1 C29_1 C34_1 -92.38(14) . . . . ?
C26_1 N4_1 C29_1 C34_1 87.58(15) . . . . ?
C34_1 C29_1 C30_1 C31_1 -1.64(19) . . . . ?
N4_1 C29_1 C30_1 C31_1 179.91(11) . . . . ?
C34_1 C29_1 C30_1 C35_1 -178.08(12) . . . . ?
N4_1 C29_1 C30_1 C35_1 3.47(18) . . . . ?
C29_1 C30_1 C31_1 C32_1 -0.18(19) . . . . ?
C35_1 C30_1 C31_1 C32_1 176.30(12) . . . . ?
C30_1 C31_1 C32_1 C33_1 1.2(2) . . . . ?
C31_1 C32_1 C33_1 C34_1 -0.4(2) . . . . ?
C32_1 C33_1 C34_1 C29_1 -1.3(2) . . . . ?
C32_1 C33_1 C34_1 C38_1 179.42(13) . . . . ?
C30_1 C29_1 C34_1 C33_1 2.35(19) . . . . ?
N4_1 C29_1 C34_1 C33_1 -179.19(11) . . . . ?
C30_1 C29_1 C34_1 C38_1 -178.35(12) . . . . ?
N4_1 C29_1 C34_1 C38_1 0.11(18) . . . . ?
C29_1 C30_1 C35_1 C37_1 97.28(15) . . . . ?
C31_1 C30_1 C35_1 C37_1 -79.05(16) . . . . ?
C29_1 C30_1 C35_1 C36_1 -139.35(13) . . . . ?
C31_1 C30_1 C35_1 C36_1 44.31(17) . . . . ?
C33_1 C34_1 C38_1 C39_1 -46.24(18) . . . . ?
C29_1 C34_1 C38_1 C39_1 134.49(14) . . . . ?
C33_1 C34_1 C38_1 C40_1 78.10(16) . . . . ?
C29_1 C34_1 C38_1 C40_1 -101.17(15) . . . . ?
C28_1 N5_1 C41_1 C42_1 -83.66(16) . . . . ?
C27_1 N5_1 C41_1 C42_1 98.37(15) . . . . ?
C28_1 N5_1 C41_1 C46_1 95.37(15) . . . . ?
C27_1 N5_1 C41_1 C46_1 -82.59(15) . . . . ?
C46_1 C41_1 C42_1 C43_1 -0.9(2) . . . . ?
N5_1 C41_1 C42_1 C43_1 178.08(12) . . . . ?
C46_1 C41_1 C42_1 C47_1 177.72(13) . . . . ?
N5_1 C41_1 C42_1 C47_1 -3.3(2) . . . . ?
C41_1 C42_1 C43_1 C44_1 -0.8(2) . . . . ?
C47_1 C42_1 C43_1 C44_1 -179.47(14) . . . . ?
C42_1 C43_1 C44_1 C45_1 1.4(2) . . . . ?
C43_1 C44_1 C45_1 C46_1 -0.1(2) . . . . ?
C44_1 C45_1 C46_1 C41_1 -1.5(2) . . . . ?
C44_1 C45_1 C46_1 C50_1 -179.02(15) . . . . ?
C42_1 C41_1 C46_1 C45_1 2.0(2) . . . . ?
N5_1 C41_1 C46_1 C45_1 -176.98(12) . . . . ?
C42_1 C41_1 C46_1 C50_1 179.54(14) . . . . ?
N5_1 C41_1 C46_1 C50_1 0.5(2) . . . . ?
C41_1 C42_1 C47_1 C49_1 130.54(14) . . . . ?
C43_1 C42_1 C47_1 C49_1 -50.91(18) . . . . ?
C41_1 C42_1 C47_1 C48_1 -104.89(16) . . . . ?
C43_1 C42_1 C47_1 C48_1 73.66(18) . . . . ?
C45_1 C46_1 C50_1 C52_1 84.82(19) . . . . ?
C41_1 C46_1 C50_1 C52_1 -92.60(19) . . . . ?
C45_1 C46_1 C50_1 C51_1 -39.5(2) . . . . ?
C41_1 C46_1 C50_1 C51_1 143.12(16) . . . . ?
C7_101 C2_101 C3_101 C4_101 -0.2(2) . . . . ?
C1_101 C2_101 C3_101 C4_101 179.27(16) . . . . ?
C2_101 C3_101 C4_101 C5_101 1.3(3) . . . . ?
C3_101 C4_101 C5_101 C6_101 -1.1(3) . . . . ?
C4_101 C5_101 C6_101 C7_101 -0.2(3) . . . . ?
C3_101 C2_101 C7_101 C6_101 -1.2(2) . . . . ?
C1_101 C2_101 C7_101 C6_101 179.40(16) . . . . ?
C5_101 C6_101 C7_101 C2_101 1.4(3) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_972_TXQ01_126_k2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2190561'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H44 N4 O4, C7 H8'
_chemical_formula_sum            'C60 H52 N4 O4'
_chemical_formula_weight         893.05

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   8.3457(3)
_cell_length_b                   9.3455(3)
_cell_length_c                   17.6411(6)
_cell_angle_alpha                95.160(2)
_cell_angle_beta                 99.293(2)
_cell_angle_gamma                115.715(2)
_cell_volume                     1203.41(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      79.45

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5839
_exptl_absorpt_correction_T_max  0.7543
_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            21931
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.580
_diffrn_reflns_theta_max         80.575
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.901
_reflns_number_total             8928
_reflns_number_gt                7659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.728
_reflns_Friedel_fraction_full    0.803

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1144P)²+0.0821P] 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_abs_structure_details 
;
 Flack x determined using 2723 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8928
_refine_ls_number_parameters     622
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_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 0.0638(4) 0.3437(4) 0.70903(17) 0.0402(7) Uani 1 1 d . . . . .
O2_1 O 0.4145(4) 0.8383(4) 0.86050(17) 0.0402(7) Uani 1 1 d . . . . .
O3_1 O 0.7829(4) 0.4331(4) 0.11861(17) 0.0376(7) Uani 1 1 d . . . . .
O4_1 O 0.6268(4) 0.0730(4) 0.28349(17) 0.0364(6) Uani 1 1 d . . . . .
N1_1 N 0.8889(5) 1.1608(4) 0.4749(2) 0.0335(7) Uani 1 1 d . . . . .
N2_1 N 0.6051(4) 0.6701(4) 0.48629(18) 0.0273(6) Uani 1 1 d . . . . .
N3_1 N 0.2458(4) 0.5880(4) 0.78636(19) 0.0296(6) Uani 1 1 d . . . . .
N4_1 N 0.7116(4) 0.2556(4) 0.20281(18) 0.0281(6) Uani 1 1 d . . . . .
C1_1 C 0.3542(5) 0.4676(5) 0.5318(2) 0.0318(8) Uani 1 1 d . . . . .
H1_1 H 0.322530 0.392344 0.485294 0.038 Uiso 1 1 calc R U . . .
C2_1 C 0.2592(5) 0.4223(5) 0.5903(2) 0.0315(8) Uani 1 1 d . . . . .
H2_1 H 0.164151 0.315359 0.583396 0.038 Uiso 1 1 calc R U . . .
C3_1 C 0.2993(5) 0.5285(5) 0.6581(2) 0.0292(7) Uani 1 1 d . . . . .
C4_1 C 0.4350(5) 0.6901(4) 0.6676(2) 0.0259(7) Uani 1 1 d . . . . .
C5_1 C 0.5291(5) 0.7398(5) 0.6073(2) 0.0272(7) Uani 1 1 d . . . . .
C6_1 C 0.4745(5) 0.8020(5) 0.7354(2) 0.0287(7) Uani 1 1 d . . . . .
C7_1 C 0.6050(5) 0.9608(5) 0.7425(2) 0.0301(8) Uani 1 1 d . . . . .
H7_1 H 0.636349 1.034920 0.789435 0.036 Uiso 1 1 calc R U . . .
C8_1 C 0.6910(5) 1.0127(5) 0.6815(2) 0.0316(8) Uani 1 1 d . . . . .
H8_1 H 0.776700 1.122856 0.686564 0.038 Uiso 1 1 calc R U . . .
C9_1 C 0.6526(5) 0.9050(4) 0.6132(2) 0.0271(7) Uani 1 1 d . . . . .
C10_1 C 0.7242(5) 0.9530(5) 0.5445(2) 0.0292(7) Uani 1 1 d . . . . .
C11_1 C 0.6953(5) 0.8337(4) 0.4814(2) 0.0257(7) Uani 1 1 d . . . . .
C12_1 C 0.8172(5) 1.1128(5) 0.5364(2) 0.0317(8) Uani 1 1 d . . . . .
H12_1 H 0.831162 1.193823 0.577139 0.038 Uiso 1 1 calc R U . . .
C13_1 C 0.8609(5) 1.0468(5) 0.4167(2) 0.0306(7) Uani 1 1 d . . . . .
H13_1 H 0.913077 1.079880 0.373361 0.037 Uiso 1 1 calc R U . . .
C14_1 C 0.7595(5) 0.8808(5) 0.4146(2) 0.0289(7) Uani 1 1 d . . . . .
C15_1 C 0.7300(5) 0.7584(4) 0.3488(2) 0.0271(7) Uani 1 1 d . . . . .
C16_1 C 0.6793(5) 0.6000(5) 0.3642(2) 0.0264(7) Uani 1 1 d . . . . .
C17_1 C 0.7605(5) 0.7909(5) 0.2757(2) 0.0309(8) Uani 1 1 d . . . . .
H17_1 H 0.782004 0.893570 0.263191 0.037 Uiso 1 1 calc R U . . .
C18_1 C 0.7598(5) 0.6737(5) 0.2203(2) 0.0305(7) Uani 1 1 d . . . . .
H18_1 H 0.781565 0.697645 0.170648 0.037 Uiso 1 1 calc R U . . .
C19_1 C 0.7277(5) 0.5225(5) 0.2372(2) 0.0279(7) Uani 1 1 d . . . . .
C20_1 C 0.6866(5) 0.4831(5) 0.3096(2) 0.0266(7) Uani 1 1 d . . . . .
C21_1 C 0.6530(5) 0.3301(5) 0.3278(2) 0.0286(7) Uani 1 1 d . . . . .
C22_1 C 0.6191(5) 0.2972(5) 0.3997(2) 0.0298(7) Uani 1 1 d . . . . .
H22_1 H 0.603503 0.196292 0.412783 0.036 Uiso 1 1 calc R U . . .
C23_1 C 0.6071(5) 0.4089(5) 0.4539(2) 0.0302(8) Uani 1 1 d . . . . .
H23_1 H 0.583919 0.383826 0.503302 0.036 Uiso 1 1 calc R U . . .
C24_1 C 0.6292(5) 0.5570(4) 0.4352(2) 0.0270(7) Uani 1 1 d . . . . .
C25_1 C 0.4951(5) 0.6223(5) 0.5411(2) 0.0280(7) Uani 1 1 d . . . . .
C26_1 C 0.1931(5) 0.4776(5) 0.7178(2) 0.0305(8) Uani 1 1 d . . . . .
C27_1 C 0.3807(5) 0.7494(5) 0.7997(2) 0.0295(7) Uani 1 1 d . . . . .
C28_1 C 0.7435(5) 0.4054(5) 0.1805(2) 0.0280(7) Uani 1 1 d . . . . .
C29_1 C 0.6597(5) 0.2080(4) 0.2715(2) 0.0277(7) Uani 1 1 d . . . . .
C30_1 C 0.1399(5) 0.5366(5) 0.8451(2) 0.0319(8) Uani 1 1 d . . . . .
C31_1 C 0.1940(6) 0.4646(5) 0.9033(2) 0.0364(8) Uani 1 1 d . . . . .
C32_1 C 0.0842(7) 0.4098(6) 0.9556(3) 0.0438(10) Uani 1 1 d . . . . .
H32_1 H 0.117210 0.358582 0.995090 0.053 Uiso 1 1 calc R U . . .
C33_1 C -0.0733(7) 0.4277(7) 0.9517(3) 0.0488(11) Uani 1 1 d . . . . .
H33_1 H -0.146855 0.389988 0.988415 0.059 Uiso 1 1 calc R U . . .
C34_1 C -0.1221(6) 0.5008(7) 0.8940(3) 0.0470(11) Uani 1 1 d . . . . .
H34_1 H -0.229576 0.513620 0.891768 0.056 Uiso 1 1 calc R U . . .
C35_1 C -0.0188(6) 0.5558(6) 0.8395(2) 0.0384(9) Uani 1 1 d . . . . .
C36_1 C 0.3665(7) 0.4417(6) 0.9074(3) 0.0433(10) Uani 1 1 d . . . . .
H36_1 H 0.451383 0.526096 0.882288 0.052 Uiso 1 1 calc R U . . .
C37_1 C 0.3205(9) 0.2769(8) 0.8621(3) 0.0617(15) Uani 1 1 d . . . . .
H37A_1 H 0.264227 0.267409 0.807473 0.093 Uiso 1 1 calc R U . . .
H37B_1 H 0.235302 0.191901 0.885037 0.093 Uiso 1 1 calc R U . . .
H37C_1 H 0.432480 0.265434 0.864764 0.093 Uiso 1 1 calc R U . . .
C38_1 C 0.4657(7) 0.4619(7) 0.9914(3) 0.0481(11) Uani 1 1 d . . . . .
H38A_1 H 0.582603 0.460809 0.991417 0.072 Uiso 1 1 calc R U . . .
H38B_1 H 0.390595 0.373096 1.015432 0.072 Uiso 1 1 calc R U . . .
H38C_1 H 0.487610 0.564912 1.021105 0.072 Uiso 1 1 calc R U . . .
C39_1 C -0.0800(7) 0.6308(7) 0.7749(3) 0.0465(11) Uani 1 1 d . . . . .
H39_1 H 0.014881 0.665576 0.743056 0.056 Uiso 1 1 calc R U . . .
C40_1 C -0.2598(9) 0.5059(8) 0.7208(3) 0.0593(14) Uani 1 1 d . . . . .
H40A_1 H -0.294546 0.554935 0.678430 0.089 Uiso 1 1 calc R U . . .
H40B_1 H -0.355369 0.469234 0.750634 0.089 Uiso 1 1 calc R U . . .
H40C_1 H -0.244660 0.413646 0.698871 0.089 Uiso 1 1 calc R U . . .
C41_1 C -0.0949(9) 0.7789(8) 0.8074(4) 0.0630(15) Uani 1 1 d . . . . .
H41A_1 H -0.136801 0.822542 0.764268 0.095 Uiso 1 1 calc R U . . .
H41B_1 H 0.024883 0.860751 0.837715 0.095 Uiso 1 1 calc R U . . .
H41C_1 H -0.182319 0.749427 0.841198 0.095 Uiso 1 1 calc R U . . .
C42_1 C 0.7421(5) 0.1445(5) 0.1511(2) 0.0300(7) Uani 1 1 d . . . . .
C43_1 C 0.9210(6) 0.1647(5) 0.1587(2) 0.0333(8) Uani 1 1 d . . . . .
C44_1 C 0.9491(6) 0.0599(6) 0.1077(3) 0.0397(9) Uani 1 1 d . . . . .
H44_1 H 1.068581 0.070083 0.111531 0.048 Uiso 1 1 calc R U . . .
C45_1 C 0.8059(7) -0.0591(6) 0.0514(3) 0.0416(10) Uani 1 1 d . . . . .
H45_1 H 0.828322 -0.127867 0.016255 0.050 Uiso 1 1 calc R U . . .
C46_1 C 0.6294(6) -0.0784(5) 0.0459(2) 0.0388(9) Uani 1 1 d . . . . .
H46_1 H 0.531971 -0.161091 0.007345 0.047 Uiso 1 1 calc R U . . .
C47_1 C 0.5936(6) 0.0222(5) 0.0965(2) 0.0324(8) Uani 1 1 d . . . . .
C48_1 C 1.0805(6) 0.2943(6) 0.2204(3) 0.0407(9) Uani 1 1 d . . . . .
H48_1 H 1.029629 0.340733 0.257690 0.049 Uiso 1 1 calc R U . . .
C49_1 C 1.2049(7) 0.4315(6) 0.1841(3) 0.0537(12) Uani 1 1 d . . . . .
H49A_1 H 1.261693 0.390106 0.149366 0.081 Uiso 1 1 calc R U . . .
H49B_1 H 1.299951 0.516967 0.225573 0.081 Uiso 1 1 calc R U . . .
H49C_1 H 1.132642 0.475250 0.154128 0.081 Uiso 1 1 calc R U . . .
C50_1 C 1.1921(6) 0.2249(6) 0.2669(3) 0.0447(10) Uani 1 1 d . . . . .
H50A_1 H 1.251925 0.186632 0.232414 0.067 Uiso 1 1 calc R U . . .
H50B_1 H 1.111256 0.134566 0.288525 0.067 Uiso 1 1 calc R U . . .
H50C_1 H 1.284851 0.308939 0.309561 0.067 Uiso 1 1 calc R U . . .
C51_1 C 0.3988(6) -0.0049(5) 0.0917(2) 0.0364(8) Uani 1 1 d . . . . .
H51_1 H 0.402875 0.087151 0.126918 0.044 Uiso 1 1 calc R U . . .
C52_1 C 0.3076(7) -0.0076(7) 0.0090(3) 0.0492(11) Uani 1 1 d . . . . .
H52A_1 H 0.389121 0.085379 -0.010956 0.074 Uiso 1 1 calc R U . . .
H52B_1 H 0.193133 -0.002223 0.009641 0.074 Uiso 1 1 calc R U . . .
H52C_1 H 0.282002 -0.107549 -0.024865 0.074 Uiso 1 1 calc R U . . .
C53_1 C 0.2883(7) -0.1605(7) 0.1202(4) 0.0563(13) Uani 1 1 d . . . . .
H53A_1 H 0.164251 -0.174487 0.118037 0.084 Uiso 1 1 calc R U . . .
H53B_1 H 0.346632 -0.154307 0.174077 0.084 Uiso 1 1 calc R U . . .
H53C_1 H 0.283331 -0.252602 0.086680 0.084 Uiso 1 1 calc R U . . .
C1_2 C 1.2149(15) 0.723(2) 0.3723(6) 0.141(6) Uani 1 1 d . . . . .
H1A_2 H 1.102307 0.685797 0.332297 0.212 Uiso 1 1 calc R U . . .
H1B_2 H 1.246250 0.634102 0.376841 0.212 Uiso 1 1 calc R U . . .
H1C_2 H 1.314171 0.812533 0.357590 0.212 Uiso 1 1 calc R U . . .
C2_2 C 1.1865(10) 0.7811(14) 0.4515(6) 0.097(3) Uani 1 1 d . . . . .
C3_2 C 1.2608(12) 0.9445(14) 0.4790(9) 0.118(4) Uani 1 1 d . . . . .
H3_2 H 1.326461 1.024920 0.451204 0.141 Uiso 1 1 calc R U . . .
C4_2 C 1.2269(18) 0.9816(16) 0.5575(10) 0.132(5) Uani 1 1 d . . . . .
H4_2 H 1.281163 1.092148 0.581169 0.158 Uiso 1 1 calc R U . . .
C5_2 C 1.1319(14) 0.8785(14) 0.5958(7) 0.100(3) Uani 1 1 d . . . . .
H5_2 H 1.113242 0.909935 0.645077 0.120 Uiso 1 1 calc R U . . .
C6_2 C 1.0598(12) 0.7217(13) 0.5614(5) 0.088(2) Uani 1 1 d . . . . .
H6_2 H 0.985190 0.642000 0.587310 0.105 Uiso 1 1 calc R U . . .
C7_2 C 1.0871(8) 0.6710(8) 0.4924(5) 0.0717(19) Uani 1 1 d . . . . .
H7_2 H 1.036947 0.558840 0.472592 0.086 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 C26_1 1.222(5) . ?
O2_1 C27_1 1.208(5) . ?
O3_1 C28_1 1.209(5) . ?
O4_1 C29_1 1.215(5) . ?
N1_1 C13_1 1.324(5) . ?
N1_1 C12_1 1.342(5) . ?
N2_1 C11_1 1.399(5) . ?
N2_1 C25_1 1.409(5) . ?
N2_1 C24_1 1.429(4) . ?
N3_1 C26_1 1.389(5) . ?
N3_1 C27_1 1.406(5) . ?
N3_1 C30_1 1.450(5) . ?
N4_1 C29_1 1.398(5) . ?
N4_1 C28_1 1.412(5) . ?
N4_1 C42_1 1.452(5) . ?
C1_1 C25_1 1.386(6) . ?
C1_1 C2_1 1.386(6) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.378(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.414(5) . ?
C3_1 C26_1 1.466(5) . ?
C4_1 C6_1 1.407(5) . ?
C4_1 C5_1 1.417(5) . ?
C5_1 C9_1 1.419(5) . ?
C5_1 C25_1 1.429(5) . ?
C6_1 C7_1 1.387(6) . ?
C6_1 C27_1 1.482(5) . ?
C7_1 C8_1 1.397(6) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.394(5) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.458(5) . ?
C10_1 C12_1 1.386(6) . ?
C10_1 C11_1 1.413(5) . ?
C11_1 C14_1 1.402(5) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.402(6) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.463(5) . ?
C15_1 C17_1 1.389(5) . ?
C15_1 C16_1 1.418(5) . ?
C16_1 C20_1 1.419(5) . ?
C16_1 C24_1 1.421(5) . ?
C17_1 C18_1 1.398(5) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.389(5) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.415(5) . ?
C19_1 C28_1 1.479(5) . ?
C20_1 C21_1 1.410(5) . ?
C21_1 C22_1 1.377(5) . ?
C21_1 C29_1 1.470(5) . ?
C22_1 C23_1 1.399(5) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.392(5) . ?
C23_1 H23_1 0.9500 . ?
C30_1 C31_1 1.396(6) . ?
C30_1 C35_1 1.402(6) . ?
C31_1 C32_1 1.380(6) . ?
C31_1 C36_1 1.536(6) . ?
C32_1 C33_1 1.388(7) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.378(7) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.380(6) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C39_1 1.523(6) . ?
C36_1 C37_1 1.524(8) . ?
C36_1 C38_1 1.527(7) . ?
C36_1 H36_1 1.0000 . ?
C37_1 H37A_1 0.9800 . ?
C37_1 H37B_1 0.9800 . ?
C37_1 H37C_1 0.9800 . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C39_1 C41_1 1.513(8) . ?
C39_1 C40_1 1.530(8) . ?
C39_1 H39_1 1.0000 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 H41A_1 0.9800 . ?
C41_1 H41B_1 0.9800 . ?
C41_1 H41C_1 0.9800 . ?
C42_1 C47_1 1.400(6) . ?
C42_1 C43_1 1.403(5) . ?
C43_1 C44_1 1.391(5) . ?
C43_1 C48_1 1.522(6) . ?
C44_1 C45_1 1.384(7) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.390(6) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.395(5) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C51_1 1.519(6) . ?
C48_1 C50_1 1.528(6) . ?
C48_1 C49_1 1.529(7) . ?
C48_1 H48_1 1.0000 . ?
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 . ?
C51_1 C52_1 1.525(6) . ?
C51_1 C53_1 1.528(7) . ?
C51_1 H51_1 1.0000 . ?
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 . ?
C1_2 C2_2 1.544(17) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C7_2 1.361(11) . ?
C2_2 C3_2 1.378(17) . ?
C3_2 C4_2 1.50(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.281(19) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.355(14) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.355(12) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_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
C13_1 N1_1 C12_1 117.3(3) . . ?
C11_1 N2_1 C25_1 119.4(3) . . ?
C11_1 N2_1 C24_1 118.3(3) . . ?
C25_1 N2_1 C24_1 122.3(3) . . ?
C26_1 N3_1 C27_1 125.1(3) . . ?
C26_1 N3_1 C30_1 116.9(3) . . ?
C27_1 N3_1 C30_1 117.7(3) . . ?
C29_1 N4_1 C28_1 125.6(3) . . ?
C29_1 N4_1 C42_1 117.4(3) . . ?
C28_1 N4_1 C42_1 116.9(3) . . ?
C25_1 C1_1 C2_1 120.1(3) . . ?
C25_1 C1_1 H1_1 119.9 . . ?
C2_1 C1_1 H1_1 119.9 . . ?
C3_1 C2_1 C1_1 121.7(4) . . ?
C3_1 C2_1 H2_1 119.2 . . ?
C1_1 C2_1 H2_1 119.2 . . ?
C2_1 C3_1 C4_1 119.7(3) . . ?
C2_1 C3_1 C26_1 120.2(4) . . ?
C4_1 C3_1 C26_1 120.0(3) . . ?
C6_1 C4_1 C3_1 120.7(3) . . ?
C6_1 C4_1 C5_1 120.0(3) . . ?
C3_1 C4_1 C5_1 119.3(3) . . ?
C4_1 C5_1 C9_1 119.4(3) . . ?
C4_1 C5_1 C25_1 119.1(3) . . ?
C9_1 C5_1 C25_1 121.4(3) . . ?
C7_1 C6_1 C4_1 119.7(3) . . ?
C7_1 C6_1 C27_1 120.1(3) . . ?
C4_1 C6_1 C27_1 120.1(3) . . ?
C6_1 C7_1 C8_1 120.6(3) . . ?
C6_1 C7_1 H7_1 119.7 . . ?
C8_1 C7_1 H7_1 119.7 . . ?
C9_1 C8_1 C7_1 120.8(4) . . ?
C9_1 C8_1 H8_1 119.6 . . ?
C7_1 C8_1 H8_1 119.6 . . ?
C8_1 C9_1 C5_1 119.1(3) . . ?
C8_1 C9_1 C10_1 123.9(3) . . ?
C5_1 C9_1 C10_1 116.9(3) . . ?
C12_1 C10_1 C11_1 117.1(3) . . ?
C12_1 C10_1 C9_1 123.1(3) . . ?
C11_1 C10_1 C9_1 119.8(3) . . ?
N2_1 C11_1 C14_1 120.5(3) . . ?
N2_1 C11_1 C10_1 120.1(3) . . ?
C14_1 C11_1 C10_1 119.4(3) . . ?
N1_1 C12_1 C10_1 124.5(4) . . ?
N1_1 C12_1 H12_1 117.8 . . ?
C10_1 C12_1 H12_1 117.8 . . ?
N1_1 C13_1 C14_1 124.5(4) . . ?
N1_1 C13_1 H13_1 117.7 . . ?
C14_1 C13_1 H13_1 117.7 . . ?
C11_1 C14_1 C13_1 117.0(3) . . ?
C11_1 C14_1 C15_1 120.0(3) . . ?
C13_1 C14_1 C15_1 122.9(3) . . ?
C17_1 C15_1 C16_1 119.5(3) . . ?
C17_1 C15_1 C14_1 124.1(3) . . ?
C16_1 C15_1 C14_1 116.3(3) . . ?
C15_1 C16_1 C20_1 119.7(3) . . ?
C15_1 C16_1 C24_1 121.5(3) . . ?
C20_1 C16_1 C24_1 118.8(3) . . ?
C15_1 C17_1 C18_1 120.5(3) . . ?
C15_1 C17_1 H17_1 119.8 . . ?
C18_1 C17_1 H17_1 119.8 . . ?
C19_1 C18_1 C17_1 120.7(3) . . ?
C19_1 C18_1 H18_1 119.6 . . ?
C17_1 C18_1 H18_1 119.6 . . ?
C18_1 C19_1 C20_1 120.0(3) . . ?
C18_1 C19_1 C28_1 119.8(3) . . ?
C20_1 C19_1 C28_1 120.2(3) . . ?
C21_1 C20_1 C19_1 120.9(3) . . ?
C21_1 C20_1 C16_1 120.1(3) . . ?
C19_1 C20_1 C16_1 119.1(3) . . ?
C22_1 C21_1 C20_1 119.5(3) . . ?
C22_1 C21_1 C29_1 119.9(3) . . ?
C20_1 C21_1 C29_1 120.5(3) . . ?
C21_1 C22_1 C23_1 121.6(3) . . ?
C21_1 C22_1 H22_1 119.2 . . ?
C23_1 C22_1 H22_1 119.2 . . ?
C24_1 C23_1 C22_1 119.7(3) . . ?
C24_1 C23_1 H23_1 120.2 . . ?
C22_1 C23_1 H23_1 120.2 . . ?
C23_1 C24_1 C16_1 120.1(3) . . ?
C23_1 C24_1 N2_1 121.7(3) . . ?
C16_1 C24_1 N2_1 118.2(3) . . ?
C1_1 C25_1 N2_1 122.2(3) . . ?
C1_1 C25_1 C5_1 119.6(3) . . ?
N2_1 C25_1 C5_1 118.2(3) . . ?
O1_1 C26_1 N3_1 120.4(3) . . ?
O1_1 C26_1 C3_1 122.3(3) . . ?
N3_1 C26_1 C3_1 117.2(3) . . ?
O2_1 C27_1 N3_1 120.6(4) . . ?
O2_1 C27_1 C6_1 123.1(4) . . ?
N3_1 C27_1 C6_1 116.3(3) . . ?
O3_1 C28_1 N4_1 120.5(3) . . ?
O3_1 C28_1 C19_1 123.4(3) . . ?
N4_1 C28_1 C19_1 116.1(3) . . ?
O4_1 C29_1 N4_1 120.4(3) . . ?
O4_1 C29_1 C21_1 123.0(3) . . ?
N4_1 C29_1 C21_1 116.5(3) . . ?
C31_1 C30_1 C35_1 122.0(4) . . ?
C31_1 C30_1 N3_1 119.7(3) . . ?
C35_1 C30_1 N3_1 118.3(3) . . ?
C32_1 C31_1 C30_1 117.8(4) . . ?
C32_1 C31_1 C36_1 120.9(4) . . ?
C30_1 C31_1 C36_1 121.2(4) . . ?
C31_1 C32_1 C33_1 121.4(4) . . ?
C31_1 C32_1 H32_1 119.3 . . ?
C33_1 C32_1 H32_1 119.3 . . ?
C34_1 C33_1 C32_1 119.4(4) . . ?
C34_1 C33_1 H33_1 120.3 . . ?
C32_1 C33_1 H33_1 120.3 . . ?
C33_1 C34_1 C35_1 121.6(4) . . ?
C33_1 C34_1 H34_1 119.2 . . ?
C35_1 C34_1 H34_1 119.2 . . ?
C34_1 C35_1 C30_1 117.7(4) . . ?
C34_1 C35_1 C39_1 120.4(4) . . ?
C30_1 C35_1 C39_1 121.9(4) . . ?
C37_1 C36_1 C38_1 109.8(4) . . ?
C37_1 C36_1 C31_1 110.8(4) . . ?
C38_1 C36_1 C31_1 112.3(4) . . ?
C37_1 C36_1 H36_1 107.9 . . ?
C38_1 C36_1 H36_1 107.9 . . ?
C31_1 C36_1 H36_1 107.9 . . ?
C36_1 C37_1 H37A_1 109.5 . . ?
C36_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C36_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C36_1 C38_1 H38A_1 109.5 . . ?
C36_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C36_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C41_1 C39_1 C35_1 111.7(4) . . ?
C41_1 C39_1 C40_1 111.2(4) . . ?
C35_1 C39_1 C40_1 110.5(4) . . ?
C41_1 C39_1 H39_1 107.7 . . ?
C35_1 C39_1 H39_1 107.7 . . ?
C40_1 C39_1 H39_1 107.7 . . ?
C39_1 C40_1 H40A_1 109.5 . . ?
C39_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C39_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C39_1 C41_1 H41A_1 109.5 . . ?
C39_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
C39_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
C47_1 C42_1 C43_1 122.8(3) . . ?
C47_1 C42_1 N4_1 119.2(3) . . ?
C43_1 C42_1 N4_1 118.0(3) . . ?
C44_1 C43_1 C42_1 117.4(4) . . ?
C44_1 C43_1 C48_1 120.2(4) . . ?
C42_1 C43_1 C48_1 122.4(3) . . ?
C45_1 C44_1 C43_1 121.1(4) . . ?
C45_1 C44_1 H44_1 119.4 . . ?
C43_1 C44_1 H44_1 119.4 . . ?
C44_1 C45_1 C46_1 120.4(4) . . ?
C44_1 C45_1 H45_1 119.8 . . ?
C46_1 C45_1 H45_1 119.8 . . ?
C45_1 C46_1 C47_1 120.8(4) . . ?
C45_1 C46_1 H46_1 119.6 . . ?
C47_1 C46_1 H46_1 119.6 . . ?
C46_1 C47_1 C42_1 117.5(4) . . ?
C46_1 C47_1 C51_1 120.0(4) . . ?
C42_1 C47_1 C51_1 122.5(3) . . ?
C43_1 C48_1 C50_1 111.9(4) . . ?
C43_1 C48_1 C49_1 111.4(4) . . ?
C50_1 C48_1 C49_1 109.7(4) . . ?
C43_1 C48_1 H48_1 107.9 . . ?
C50_1 C48_1 H48_1 107.9 . . ?
C49_1 C48_1 H48_1 107.9 . . ?
C48_1 C49_1 H49A_1 109.5 . . ?
C48_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
C48_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
C48_1 C50_1 H50A_1 109.5 . . ?
C48_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C48_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
C47_1 C51_1 C52_1 111.2(3) . . ?
C47_1 C51_1 C53_1 110.6(4) . . ?
C52_1 C51_1 C53_1 110.9(4) . . ?
C47_1 C51_1 H51_1 108.0 . . ?
C52_1 C51_1 H51_1 108.0 . . ?
C53_1 C51_1 H51_1 108.0 . . ?
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 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C7_2 C2_2 C3_2 121.1(11) . . ?
C7_2 C2_2 C1_2 119.8(12) . . ?
C3_2 C2_2 C1_2 119.1(11) . . ?
C2_2 C3_2 C4_2 112.8(9) . . ?
C2_2 C3_2 H3_2 123.6 . . ?
C4_2 C3_2 H3_2 123.6 . . ?
C5_2 C4_2 C3_2 126.3(11) . . ?
C5_2 C4_2 H4_2 116.9 . . ?
C3_2 C4_2 H4_2 116.9 . . ?
C4_2 C5_2 C6_2 115.5(12) . . ?
C4_2 C5_2 H5_2 122.3 . . ?
C6_2 C5_2 H5_2 122.3 . . ?
C5_2 C6_2 C7_2 124.3(10) . . ?
C5_2 C6_2 H6_2 117.8 . . ?
C7_2 C6_2 H6_2 117.8 . . ?
C6_2 C7_2 C2_2 119.9(9) . . ?
C6_2 C7_2 H7_2 120.1 . . ?
C2_2 C7_2 H7_2 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25_1 C1_1 C2_1 C3_1 0.9(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 2.8(6) . . . . ?
C1_1 C2_1 C3_1 C26_1 178.5(3) . . . . ?
C2_1 C3_1 C4_1 C6_1 178.1(3) . . . . ?
C26_1 C3_1 C4_1 C6_1 2.4(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.7(5) . . . . ?
C26_1 C3_1 C4_1 C5_1 -176.4(3) . . . . ?
C6_1 C4_1 C5_1 C9_1 -4.8(5) . . . . ?
C3_1 C4_1 C5_1 C9_1 174.0(3) . . . . ?
C6_1 C4_1 C5_1 C25_1 176.2(3) . . . . ?
C3_1 C4_1 C5_1 C25_1 -5.0(5) . . . . ?
C3_1 C4_1 C6_1 C7_1 -178.5(3) . . . . ?
C5_1 C4_1 C6_1 C7_1 0.3(5) . . . . ?
C3_1 C4_1 C6_1 C27_1 3.2(5) . . . . ?
C5_1 C4_1 C6_1 C27_1 -178.0(3) . . . . ?
C4_1 C6_1 C7_1 C8_1 3.3(5) . . . . ?
C27_1 C6_1 C7_1 C8_1 -178.4(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 -2.4(6) . . . . ?
C7_1 C8_1 C9_1 C5_1 -2.1(5) . . . . ?
C7_1 C8_1 C9_1 C10_1 174.3(3) . . . . ?
C4_1 C5_1 C9_1 C8_1 5.7(5) . . . . ?
C25_1 C5_1 C9_1 C8_1 -175.4(3) . . . . ?
C4_1 C5_1 C9_1 C10_1 -171.0(3) . . . . ?
C25_1 C5_1 C9_1 C10_1 8.0(5) . . . . ?
C8_1 C9_1 C10_1 C12_1 -9.1(6) . . . . ?
C5_1 C9_1 C10_1 C12_1 167.4(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 172.7(3) . . . . ?
C5_1 C9_1 C10_1 C11_1 -10.9(5) . . . . ?
C25_1 N2_1 C11_1 C14_1 -161.0(3) . . . . ?
C24_1 N2_1 C11_1 C14_1 19.4(5) . . . . ?
C25_1 N2_1 C11_1 C10_1 19.8(5) . . . . ?
C24_1 N2_1 C11_1 C10_1 -159.9(3) . . . . ?
C12_1 C10_1 C11_1 N2_1 178.9(4) . . . . ?
C9_1 C10_1 C11_1 N2_1 -2.8(5) . . . . ?
C12_1 C10_1 C11_1 C14_1 -0.4(5) . . . . ?
C9_1 C10_1 C11_1 C14_1 178.0(3) . . . . ?
C13_1 N1_1 C12_1 C10_1 3.3(6) . . . . ?
C11_1 C10_1 C12_1 N1_1 -3.6(5) . . . . ?
C9_1 C10_1 C12_1 N1_1 178.1(4) . . . . ?
C12_1 N1_1 C13_1 C14_1 1.1(6) . . . . ?
N2_1 C11_1 C14_1 C13_1 -175.1(3) . . . . ?
C10_1 C11_1 C14_1 C13_1 4.2(5) . . . . ?
N2_1 C11_1 C14_1 C15_1 0.9(5) . . . . ?
C10_1 C11_1 C14_1 C15_1 -179.9(3) . . . . ?
N1_1 C13_1 C14_1 C11_1 -4.7(6) . . . . ?
N1_1 C13_1 C14_1 C15_1 179.4(4) . . . . ?
C11_1 C14_1 C15_1 C17_1 168.8(3) . . . . ?
C13_1 C14_1 C15_1 C17_1 -15.5(6) . . . . ?
C11_1 C14_1 C15_1 C16_1 -15.7(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 160.0(4) . . . . ?
C17_1 C15_1 C16_1 C20_1 9.4(5) . . . . ?
C14_1 C15_1 C16_1 C20_1 -166.4(3) . . . . ?
C17_1 C15_1 C16_1 C24_1 -173.7(3) . . . . ?
C14_1 C15_1 C16_1 C24_1 10.5(5) . . . . ?
C16_1 C15_1 C17_1 C18_1 -6.6(6) . . . . ?
C14_1 C15_1 C17_1 C18_1 168.8(3) . . . . ?
C15_1 C17_1 C18_1 C19_1 0.4(6) . . . . ?
C17_1 C18_1 C19_1 C20_1 3.1(6) . . . . ?
C17_1 C18_1 C19_1 C28_1 -174.7(3) . . . . ?
C18_1 C19_1 C20_1 C21_1 179.8(4) . . . . ?
C28_1 C19_1 C20_1 C21_1 -2.5(5) . . . . ?
C18_1 C19_1 C20_1 C16_1 -0.2(5) . . . . ?
C28_1 C19_1 C20_1 C16_1 177.5(3) . . . . ?
C15_1 C16_1 C20_1 C21_1 174.0(3) . . . . ?
C24_1 C16_1 C20_1 C21_1 -3.0(5) . . . . ?
C15_1 C16_1 C20_1 C19_1 -6.0(5) . . . . ?
C24_1 C16_1 C20_1 C19_1 177.0(3) . . . . ?
C19_1 C20_1 C21_1 C22_1 177.9(3) . . . . ?
C16_1 C20_1 C21_1 C22_1 -2.1(5) . . . . ?
C19_1 C20_1 C21_1 C29_1 -0.2(5) . . . . ?
C16_1 C20_1 C21_1 C29_1 179.8(3) . . . . ?
C20_1 C21_1 C22_1 C23_1 3.6(6) . . . . ?
C29_1 C21_1 C22_1 C23_1 -178.3(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.2(6) . . . . ?
C22_1 C23_1 C24_1 C16_1 -5.4(5) . . . . ?
C22_1 C23_1 C24_1 N2_1 175.4(4) . . . . ?
C15_1 C16_1 C24_1 C23_1 -170.2(3) . . . . ?
C20_1 C16_1 C24_1 C23_1 6.7(5) . . . . ?
C15_1 C16_1 C24_1 N2_1 9.0(5) . . . . ?
C20_1 C16_1 C24_1 N2_1 -174.0(3) . . . . ?
C11_1 N2_1 C24_1 C23_1 155.0(3) . . . . ?
C25_1 N2_1 C24_1 C23_1 -24.7(5) . . . . ?
C11_1 N2_1 C24_1 C16_1 -24.2(5) . . . . ?
C25_1 N2_1 C24_1 C16_1 156.1(3) . . . . ?
C2_1 C1_1 C25_1 N2_1 174.8(3) . . . . ?
C2_1 C1_1 C25_1 C5_1 -6.7(5) . . . . ?
C11_1 N2_1 C25_1 C1_1 156.2(3) . . . . ?
C24_1 N2_1 C25_1 C1_1 -24.2(5) . . . . ?
C11_1 N2_1 C25_1 C5_1 -22.4(5) . . . . ?
C24_1 N2_1 C25_1 C5_1 157.2(3) . . . . ?
C4_1 C5_1 C25_1 C1_1 8.7(5) . . . . ?
C9_1 C5_1 C25_1 C1_1 -170.3(3) . . . . ?
C4_1 C5_1 C25_1 N2_1 -172.7(3) . . . . ?
C9_1 C5_1 C25_1 N2_1 8.3(5) . . . . ?
C27_1 N3_1 C26_1 O1_1 -173.7(4) . . . . ?
C30_1 N3_1 C26_1 O1_1 -0.5(5) . . . . ?
C27_1 N3_1 C26_1 C3_1 6.7(5) . . . . ?
C30_1 N3_1 C26_1 C3_1 179.9(3) . . . . ?
C2_1 C3_1 C26_1 O1_1 -2.4(6) . . . . ?
C4_1 C3_1 C26_1 O1_1 173.3(4) . . . . ?
C2_1 C3_1 C26_1 N3_1 177.1(3) . . . . ?
C4_1 C3_1 C26_1 N3_1 -7.2(5) . . . . ?
C26_1 N3_1 C27_1 O2_1 178.0(4) . . . . ?
C30_1 N3_1 C27_1 O2_1 4.9(5) . . . . ?
C26_1 N3_1 C27_1 C6_1 -1.3(5) . . . . ?
C30_1 N3_1 C27_1 C6_1 -174.5(3) . . . . ?
C7_1 C6_1 C27_1 O2_1 -1.5(6) . . . . ?
C4_1 C6_1 C27_1 O2_1 176.8(3) . . . . ?
C7_1 C6_1 C27_1 N3_1 177.8(3) . . . . ?
C4_1 C6_1 C27_1 N3_1 -3.9(5) . . . . ?
C29_1 N4_1 C28_1 O3_1 -177.8(3) . . . . ?
C42_1 N4_1 C28_1 O3_1 4.6(5) . . . . ?
C29_1 N4_1 C28_1 C19_1 2.8(5) . . . . ?
C42_1 N4_1 C28_1 C19_1 -174.7(3) . . . . ?
C18_1 C19_1 C28_1 O3_1 -0.4(6) . . . . ?
C20_1 C19_1 C28_1 O3_1 -178.1(4) . . . . ?
C18_1 C19_1 C28_1 N4_1 179.0(3) . . . . ?
C20_1 C19_1 C28_1 N4_1 1.3(5) . . . . ?
C28_1 N4_1 C29_1 O4_1 176.4(4) . . . . ?
C42_1 N4_1 C29_1 O4_1 -6.1(5) . . . . ?
C28_1 N4_1 C29_1 C21_1 -5.3(5) . . . . ?
C42_1 N4_1 C29_1 C21_1 172.2(3) . . . . ?
C22_1 C21_1 C29_1 O4_1 4.1(6) . . . . ?
C20_1 C21_1 C29_1 O4_1 -177.9(4) . . . . ?
C22_1 C21_1 C29_1 N4_1 -174.2(3) . . . . ?
C20_1 C21_1 C29_1 N4_1 3.9(5) . . . . ?
C26_1 N3_1 C30_1 C31_1 92.1(5) . . . . ?
C27_1 N3_1 C30_1 C31_1 -94.1(4) . . . . ?
C26_1 N3_1 C30_1 C35_1 -85.5(5) . . . . ?
C27_1 N3_1 C30_1 C35_1 88.2(5) . . . . ?
C35_1 C30_1 C31_1 C32_1 0.9(6) . . . . ?
N3_1 C30_1 C31_1 C32_1 -176.7(4) . . . . ?
C35_1 C30_1 C31_1 C36_1 178.8(4) . . . . ?
N3_1 C30_1 C31_1 C36_1 1.2(6) . . . . ?
C30_1 C31_1 C32_1 C33_1 -1.2(7) . . . . ?
C36_1 C31_1 C32_1 C33_1 -179.0(5) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.5(8) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.5(8) . . . . ?
C33_1 C34_1 C35_1 C30_1 -0.7(7) . . . . ?
C33_1 C34_1 C35_1 C39_1 177.9(5) . . . . ?
C31_1 C30_1 C35_1 C34_1 0.0(7) . . . . ?
N3_1 C30_1 C35_1 C34_1 177.6(4) . . . . ?
C31_1 C30_1 C35_1 C39_1 -178.6(4) . . . . ?
N3_1 C30_1 C35_1 C39_1 -1.0(6) . . . . ?
C32_1 C31_1 C36_1 C37_1 85.9(5) . . . . ?
C30_1 C31_1 C36_1 C37_1 -91.9(5) . . . . ?
C32_1 C31_1 C36_1 C38_1 -37.3(6) . . . . ?
C30_1 C31_1 C36_1 C38_1 144.9(4) . . . . ?
C34_1 C35_1 C39_1 C41_1 60.1(7) . . . . ?
C30_1 C35_1 C39_1 C41_1 -121.4(5) . . . . ?
C34_1 C35_1 C39_1 C40_1 -64.4(6) . . . . ?
C30_1 C35_1 C39_1 C40_1 114.1(5) . . . . ?
C29_1 N4_1 C42_1 C47_1 85.3(4) . . . . ?
C28_1 N4_1 C42_1 C47_1 -96.9(4) . . . . ?
C29_1 N4_1 C42_1 C43_1 -94.4(4) . . . . ?
C28_1 N4_1 C42_1 C43_1 83.3(4) . . . . ?
C47_1 C42_1 C43_1 C44_1 1.7(6) . . . . ?
N4_1 C42_1 C43_1 C44_1 -178.5(4) . . . . ?
C47_1 C42_1 C43_1 C48_1 -177.7(4) . . . . ?
N4_1 C42_1 C43_1 C48_1 2.0(6) . . . . ?
C42_1 C43_1 C44_1 C45_1 0.3(6) . . . . ?
C48_1 C43_1 C44_1 C45_1 179.8(4) . . . . ?
C43_1 C44_1 C45_1 C46_1 -1.5(7) . . . . ?
C44_1 C45_1 C46_1 C47_1 0.6(7) . . . . ?
C45_1 C46_1 C47_1 C42_1 1.4(6) . . . . ?
C45_1 C46_1 C47_1 C51_1 -177.7(4) . . . . ?
C43_1 C42_1 C47_1 C46_1 -2.6(6) . . . . ?
N4_1 C42_1 C47_1 C46_1 177.7(4) . . . . ?
C43_1 C42_1 C47_1 C51_1 176.4(4) . . . . ?
N4_1 C42_1 C47_1 C51_1 -3.3(6) . . . . ?
C44_1 C43_1 C48_1 C50_1 -49.8(6) . . . . ?
C42_1 C43_1 C48_1 C50_1 129.6(4) . . . . ?
C44_1 C43_1 C48_1 C49_1 73.4(5) . . . . ?
C42_1 C43_1 C48_1 C49_1 -107.2(5) . . . . ?
C46_1 C47_1 C51_1 C52_1 -54.0(5) . . . . ?
C42_1 C47_1 C51_1 C52_1 127.0(4) . . . . ?
C46_1 C47_1 C51_1 C53_1 69.7(5) . . . . ?
C42_1 C47_1 C51_1 C53_1 -109.3(5) . . . . ?
C7_2 C2_2 C3_2 C4_2 2.8(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 -178.1(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 -3.8(14) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.4(14) . . . . ?
C4_2 C5_2 C6_2 C7_2 2.0(12) . . . . ?
C5_2 C6_2 C7_2 C2_2 -2.8(10) . . . . ?
C3_2 C2_2 C7_2 C6_2 0.1(10) . . . . ?
C1_2 C2_2 C7_2 C6_2 -179.1(6) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_963_XTianCbzNI_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2190559'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 N2 O2'
_chemical_formula_sum            'C36 H28 N2 O2'
_chemical_formula_weight         520.60

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2004(5)
_cell_length_b                   31.668(2)
_cell_length_c                   10.2040(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.250(3)
_cell_angle_gamma                90
_cell_volume                     2615.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      79.67

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_T_max  0.7543
_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            28140
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         80.619
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5569
_reflns_number_gt                4638
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0753P)²+6.2219P] 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         5569
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.2588
_refine_ls_wR_factor_gt          0.2526
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_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 O 0.4208(4) 0.59894(9) 1.0459(3) 0.0454(7) Uani 1 1 d . . . . .
O2 O 0.3527(3) 0.69506(8) 0.7112(3) 0.0409(6) Uani 1 1 d . . . . .
N1 N 0.7193(3) 0.49316(9) 0.5970(3) 0.0336(7) Uani 1 1 d . . . . .
N2 N 0.3843(3) 0.64649(9) 0.8772(3) 0.0293(6) Uani 1 1 d . . . . .
C1 C 0.7387(4) 0.55340(12) 0.2904(4) 0.0381(8) Uani 1 1 d . . . . .
H1 H 0.707991 0.579352 0.246597 0.046 Uiso 1 1 calc R U . . .
C2 C 0.8210(5) 0.52331(14) 0.2284(4) 0.0453(10) Uani 1 1 d . . . . .
H2 H 0.847845 0.529399 0.143203 0.054 Uiso 1 1 calc R U . . .
C3 C 0.8665(5) 0.48396(13) 0.2867(4) 0.0446(10) Uani 1 1 d . . . . .
H3 H 0.922028 0.463515 0.241916 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8279(4) 0.47600(12) 0.4109(4) 0.0373(8) Uani 1 1 d . . . . .
C5 C 0.7446(4) 0.50720(13) 0.4748(4) 0.0361(8) Uani 1 1 d . . . . .
C6 C 0.8521(4) 0.44036(13) 0.5043(4) 0.0396(9) Uani 1 1 d . . . . .
C7 C 0.9259(5) 0.40149(14) 0.4974(4) 0.0447(9) Uani 1 1 d . . . . .
H7 H 0.976436 0.394439 0.422811 0.054 Uiso 1 1 calc R U . . .
C8 C 0.9261(5) 0.37269(13) 0.6001(4) 0.0466(10) Uani 1 1 d . . . . .
H8 H 0.977516 0.345925 0.596432 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8507(5) 0.38323(13) 0.7079(4) 0.0448(10) Uani 1 1 d . . . . .
H9 H 0.848512 0.363017 0.776340 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7776(5) 0.42293(13) 0.7188(4) 0.0402(9) Uani 1 1 d . . . . .
H10 H 0.727599 0.429935 0.793741 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7810(4) 0.45131(12) 0.6170(4) 0.0369(8) Uani 1 1 d . . . . .
C12 C 0.6512(4) 0.52066(11) 0.6825(4) 0.0341(8) Uani 1 1 d . . . . .
C13 C 0.6007(4) 0.56170(11) 0.6308(4) 0.0325(8) Uani 1 1 d . . . . .
C14 C 0.6361(4) 0.51068(11) 0.8110(4) 0.0375(8) Uani 1 1 d . . . . .
H14 H 0.673205 0.483921 0.845820 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5667(5) 0.53938(12) 0.8921(4) 0.0372(8) Uani 1 1 d . . . . .
H15 H 0.557777 0.531597 0.980626 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5117(4) 0.57844(11) 0.8454(4) 0.0320(7) Uani 1 1 d . . . . .
C17 C 0.5279(4) 0.59001(11) 0.7148(4) 0.0314(7) Uani 1 1 d . . . . .
C18 C 0.4765(4) 0.63025(11) 0.6651(4) 0.0322(7) Uani 1 1 d . . . . .
C19 C 0.4941(4) 0.64220(13) 0.5378(4) 0.0380(8) Uani 1 1 d . . . . .
H19 H 0.456738 0.669239 0.505659 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5661(5) 0.61501(13) 0.4562(4) 0.0390(8) Uani 1 1 d . . . . .
H20 H 0.578975 0.623848 0.369473 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6189(4) 0.57540(12) 0.5002(4) 0.0360(8) Uani 1 1 d . . . . .
C22 C 0.6993(4) 0.54602(12) 0.4193(4) 0.0351(8) Uani 1 1 d . . . . .
C23 C 0.4377(4) 0.60742(11) 0.9321(4) 0.0319(7) Uani 1 1 d . . . . .
C24 C 0.4007(4) 0.66005(11) 0.7487(4) 0.0302(7) Uani 1 1 d . . . . .
C25 C 0.2977(4) 0.67425(11) 0.9564(4) 0.0315(7) Uani 1 1 d . . . . .
C26 C 0.3858(4) 0.70388(12) 1.0407(4) 0.0367(8) Uani 1 1 d . . . . .
C27 C 0.2971(5) 0.73034(13) 1.1121(4) 0.0437(9) Uani 1 1 d . . . . .
H27 H 0.354674 0.750501 1.171187 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1254(5) 0.72792(13) 1.0990(4) 0.0437(9) Uani 1 1 d . . . . .
H28 H 0.066222 0.746740 1.146671 0.052 Uiso 1 1 calc R U . . .
C29 C 0.0424(4) 0.69776(12) 1.0158(4) 0.0391(9) Uani 1 1 d . . . . .
H29 H -0.074343 0.695787 1.007677 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1259(4) 0.67024(11) 0.9436(4) 0.0328(7) Uani 1 1 d . . . . .
C31 C 0.5723(4) 0.70924(12) 1.0513(4) 0.0398(9) Uani 1 1 d . . . . .
H31 H 0.615721 0.685113 1.003885 0.048 Uiso 1 1 calc R U . . .
C32 C 0.6101(5) 0.74980(14) 0.9834(4) 0.0425(9) Uani 1 1 d . . . . .
H32A H 0.553798 0.749563 0.891119 0.064 Uiso 1 1 calc R U . . .
H32B H 0.729628 0.752123 0.985125 0.064 Uiso 1 1 calc R U . . .
H32C H 0.571466 0.773943 1.030060 0.064 Uiso 1 1 calc R U . . .
C33 C 0.6586(5) 0.70859(15) 1.1966(5) 0.0517(11) Uani 1 1 d . . . . .
H33A H 0.778555 0.709793 1.199584 0.078 Uiso 1 1 calc R U . . .
H33B H 0.629599 0.682534 1.239337 0.078 Uiso 1 1 calc R U . . .
H33C H 0.622680 0.733011 1.243622 0.078 Uiso 1 1 calc R U . . .
C34 C 0.0282(4) 0.63710(11) 0.8558(4) 0.0345(8) Uani 1 1 d . . . . .
H34 H 0.107309 0.621463 0.808523 0.041 Uiso 1 1 calc R U . . .
C35 C -0.1005(5) 0.65818(13) 0.7505(4) 0.0430(9) Uani 1 1 d . . . . .
H35A H -0.045203 0.677887 0.698034 0.065 Uiso 1 1 calc R U . . .
H35B H -0.180431 0.673596 0.794206 0.065 Uiso 1 1 calc R U . . .
H35C H -0.158265 0.636520 0.691961 0.065 Uiso 1 1 calc R U . . .
C36 C -0.0516(5) 0.60510(13) 0.9377(4) 0.0452(10) Uani 1 1 d . . . . .
H36A H -0.109044 0.583500 0.878797 0.068 Uiso 1 1 calc R U . . .
H36B H -0.130995 0.619551 0.984481 0.068 Uiso 1 1 calc R U . . .
H36C H 0.033963 0.591708 1.002538 0.068 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 C23 1.222(4) . ?
O2 C24 1.218(4) . ?
N1 C5 1.371(5) . ?
N1 C12 1.410(5) . ?
N1 C11 1.421(5) . ?
N2 C23 1.399(4) . ?
N2 C24 1.407(5) . ?
N2 C25 1.455(4) . ?
C1 C2 1.379(6) . ?
C1 C22 1.423(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(5) . ?
C4 C6 1.470(6) . ?
C5 C22 1.379(5) . ?
C6 C7 1.379(6) . ?
C6 C11 1.414(6) . ?
C7 C8 1.389(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9500 . ?
C12 C14 1.373(5) . ?
C12 C13 1.438(5) . ?
C13 C21 1.431(5) . ?
C13 C17 1.436(5) . ?
C14 C15 1.410(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(5) . ?
C16 C23 1.471(5) . ?
C17 C18 1.411(5) . ?
C18 C19 1.382(5) . ?
C18 C24 1.475(5) . ?
C19 C20 1.394(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.469(5) . ?
C25 C26 1.393(5) . ?
C25 C30 1.400(5) . ?
C26 C27 1.391(5) . ?
C26 C31 1.525(5) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C34 1.521(5) . ?
C31 C32 1.515(6) . ?
C31 C33 1.537(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.526(6) . ?
C34 C35 1.533(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C5 N1 C12 119.7(3) . . ?
C5 N1 C11 109.3(3) . . ?
C12 N1 C11 130.9(3) . . ?
C23 N2 C24 124.9(3) . . ?
C23 N2 C25 117.5(3) . . ?
C24 N2 C25 117.5(3) . . ?
C2 C1 C22 120.7(4) . . ?
C2 C1 H1 119.6 . . ?
C22 C1 H1 119.6 . . ?
C1 C2 C3 122.3(4) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 C6 135.2(4) . . ?
C5 C4 C6 105.2(3) . . ?
N1 C5 C22 126.3(4) . . ?
N1 C5 C4 110.3(3) . . ?
C22 C5 C4 123.4(4) . . ?
C7 C6 C11 120.2(4) . . ?
C7 C6 C4 131.8(4) . . ?
C11 C6 C4 108.0(3) . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C10 C11 C6 121.0(4) . . ?
C10 C11 N1 131.8(4) . . ?
C6 C11 N1 107.2(3) . . ?
C14 C12 N1 123.6(3) . . ?
C14 C12 C13 119.6(3) . . ?
N1 C12 C13 116.8(3) . . ?
C21 C13 C17 118.8(3) . . ?
C21 C13 C12 123.3(3) . . ?
C17 C13 C12 117.9(3) . . ?
C12 C14 C15 121.3(3) . . ?
C12 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 C23 119.8(3) . . ?
C17 C16 C23 121.1(3) . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 C13 121.0(3) . . ?
C18 C17 C13 118.6(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 C24 119.1(3) . . ?
C17 C18 C24 120.0(3) . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C13 120.3(3) . . ?
C20 C21 C22 122.6(3) . . ?
C13 C21 C22 117.0(3) . . ?
C5 C22 C1 116.1(3) . . ?
C5 C22 C21 116.7(3) . . ?
C1 C22 C21 127.2(4) . . ?
O1 C23 N2 119.9(3) . . ?
O1 C23 C16 123.7(3) . . ?
N2 C23 C16 116.4(3) . . ?
O2 C24 N2 119.8(3) . . ?
O2 C24 C18 123.1(3) . . ?
N2 C24 C18 117.1(3) . . ?
C26 C25 C30 122.2(3) . . ?
C26 C25 N2 119.9(3) . . ?
C30 C25 N2 117.8(3) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 C31 119.9(3) . . ?
C25 C26 C31 122.2(3) . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 117.8(3) . . ?
C29 C30 C34 119.1(3) . . ?
C25 C30 C34 123.0(3) . . ?
C32 C31 C26 109.8(3) . . ?
C32 C31 C33 110.9(3) . . ?
C26 C31 C33 111.6(3) . . ?
C32 C31 H31 108.2 . . ?
C26 C31 H31 108.2 . . ?
C33 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.6(3) . . ?
C30 C34 C35 110.5(3) . . ?
C36 C34 C35 111.4(3) . . ?
C30 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C22 C1 C2 C3 1.4(5) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C6 -179.9(4) . . . . ?
C12 N1 C5 C22 -4.7(5) . . . . ?
C11 N1 C5 C22 179.0(3) . . . . ?
C12 N1 C5 C4 174.5(3) . . . . ?
C11 N1 C5 C4 -1.8(4) . . . . ?
C3 C4 C5 N1 -179.5(3) . . . . ?
C6 C4 C5 N1 0.5(4) . . . . ?
C3 C4 C5 C22 -0.3(5) . . . . ?
C6 C4 C5 C22 179.7(3) . . . . ?
C3 C4 C6 C7 0.4(7) . . . . ?
C5 C4 C6 C7 -179.6(4) . . . . ?
C3 C4 C6 C11 -179.0(4) . . . . ?
C5 C4 C6 C11 1.0(4) . . . . ?
C11 C6 C7 C8 1.8(5) . . . . ?
C4 C6 C7 C8 -177.6(4) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C10 -1.9(6) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 C10 C11 C6 1.5(5) . . . . ?
C9 C10 C11 N1 179.8(3) . . . . ?
C7 C6 C11 C10 -2.9(5) . . . . ?
C4 C6 C11 C10 176.7(3) . . . . ?
C7 C6 C11 N1 178.5(3) . . . . ?
C4 C6 C11 N1 -2.0(4) . . . . ?
C5 N1 C11 C10 -176.1(4) . . . . ?
C12 N1 C11 C10 8.2(6) . . . . ?
C5 N1 C11 C6 2.4(4) . . . . ?
C12 N1 C11 C6 -173.4(3) . . . . ?
C5 N1 C12 C14 -173.6(3) . . . . ?
C11 N1 C12 C14 1.7(5) . . . . ?
C5 N1 C12 C13 4.3(4) . . . . ?
C11 N1 C12 C13 179.7(3) . . . . ?
C14 C12 C13 C21 177.1(3) . . . . ?
N1 C12 C13 C21 -0.9(5) . . . . ?
C14 C12 C13 C17 -3.2(5) . . . . ?
N1 C12 C13 C17 178.8(3) . . . . ?
N1 C12 C14 C15 -179.9(3) . . . . ?
C13 C12 C14 C15 2.2(5) . . . . ?
C12 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C14 C15 C16 C23 179.1(3) . . . . ?
C15 C16 C17 C18 -178.4(3) . . . . ?
C23 C16 C17 C18 1.4(5) . . . . ?
C15 C16 C17 C13 -0.1(5) . . . . ?
C23 C16 C17 C13 179.8(3) . . . . ?
C21 C13 C17 C16 -178.1(3) . . . . ?
C12 C13 C17 C16 2.2(4) . . . . ?
C21 C13 C17 C18 0.2(4) . . . . ?
C12 C13 C17 C18 -179.5(3) . . . . ?
C16 C17 C18 C19 179.0(3) . . . . ?
C13 C17 C18 C19 0.6(5) . . . . ?
C16 C17 C18 C24 -1.8(4) . . . . ?
C13 C17 C18 C24 179.8(3) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C24 C18 C19 C20 179.6(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C13 -0.1(5) . . . . ?
C19 C20 C21 C22 -178.4(3) . . . . ?
C17 C13 C21 C20 -0.4(5) . . . . ?
C12 C13 C21 C20 179.2(3) . . . . ?
C17 C13 C21 C22 177.9(3) . . . . ?
C12 C13 C21 C22 -2.4(5) . . . . ?
N1 C5 C22 C1 -179.9(3) . . . . ?
C4 C5 C22 C1 1.0(5) . . . . ?
N1 C5 C22 C21 1.2(5) . . . . ?
C4 C5 C22 C21 -177.9(3) . . . . ?
C2 C1 C22 C5 -1.5(5) . . . . ?
C2 C1 C22 C21 177.3(3) . . . . ?
C20 C21 C22 C5 -179.4(3) . . . . ?
C13 C21 C22 C5 2.3(4) . . . . ?
C20 C21 C22 C1 1.9(5) . . . . ?
C13 C21 C22 C1 -176.4(3) . . . . ?
C24 N2 C23 O1 178.5(3) . . . . ?
C25 N2 C23 O1 -4.9(5) . . . . ?
C24 N2 C23 C16 -1.8(4) . . . . ?
C25 N2 C23 C16 174.7(3) . . . . ?
C15 C16 C23 O1 -0.2(5) . . . . ?
C17 C16 C23 O1 180.0(3) . . . . ?
C15 C16 C23 N2 -179.8(3) . . . . ?
C17 C16 C23 N2 0.4(4) . . . . ?
C23 N2 C24 O2 -178.7(3) . . . . ?
C25 N2 C24 O2 4.7(4) . . . . ?
C23 N2 C24 C18 1.5(4) . . . . ?
C25 N2 C24 C18 -175.1(3) . . . . ?
C19 C18 C24 O2 -0.2(5) . . . . ?
C17 C18 C24 O2 -179.4(3) . . . . ?
C19 C18 C24 N2 179.7(3) . . . . ?
C17 C18 C24 N2 0.5(4) . . . . ?
C23 N2 C25 C26 91.6(4) . . . . ?
C24 N2 C25 C26 -91.6(4) . . . . ?
C23 N2 C25 C30 -89.1(4) . . . . ?
C24 N2 C25 C30 87.8(4) . . . . ?
C30 C25 C26 C27 -0.8(6) . . . . ?
N2 C25 C26 C27 178.6(3) . . . . ?
C30 C25 C26 C31 -177.9(3) . . . . ?
N2 C25 C26 C31 1.4(6) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C31 C26 C27 C28 176.3(4) . . . . ?
C26 C27 C28 C29 1.8(7) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C28 C29 C30 C25 -0.7(6) . . . . ?
C28 C29 C30 C34 178.7(4) . . . . ?
C26 C25 C30 C29 1.6(6) . . . . ?
N2 C25 C30 C29 -177.8(3) . . . . ?
C26 C25 C30 C34 -177.8(3) . . . . ?
N2 C25 C30 C34 2.8(5) . . . . ?
C27 C26 C31 C32 -70.1(5) . . . . ?
C25 C26 C31 C32 107.0(4) . . . . ?
C27 C26 C31 C33 53.2(5) . . . . ?
C25 C26 C31 C33 -129.7(4) . . . . ?
C29 C30 C34 C36 -65.0(4) . . . . ?
C25 C30 C34 C36 114.4(4) . . . . ?
C29 C30 C34 C35 59.6(5) . . . . ?
C25 C30 C34 C35 -121.0(4) . . . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_970_txq01_125_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2190562'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_970_txq01_125_a_tw  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.50 Report
RESPONSE: This crystal structure was solved as 5-component twin. Large wR2 value
(0.50) is due to large error of diffraction intensity due to twinning.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H44 N4 O4, C7 H8'
_chemical_formula_sum            'C60 H52 N4 O4'
_chemical_formula_weight         893.05

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

_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                   16.7768(15)
_cell_length_b                   17.5515(16)
_cell_length_c                   17.6585(16)
_cell_angle_alpha                104.872(6)
_cell_angle_beta                 90.047(5)
_cell_angle_gamma                109.465(6)
_cell_volume                     4717.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      67.02

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5530
_exptl_absorpt_correction_T_max  0.7528
_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            16662
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.601
_diffrn_reflns_theta_max         68.813
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             16662
_reflns_number_gt                12270
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 5-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)+(0.2186P)²+51.6700P] 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         16662
_refine_ls_number_parameters     1247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2027
_refine_ls_R_factor_gt           0.1799
_refine_ls_wR_factor_ref         0.4979
_refine_ls_wR_factor_gt          0.4843
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.2315(6) 0.8895(5) 0.4339(6) 0.037(2) Uani 1 1 d . . . . .
O2_1 O 0.1609(6) 0.6823(5) 0.2023(5) 0.038(2) Uani 1 1 d . . . . .
O3_1 O 0.6526(6) 0.6429(5) 0.8530(6) 0.043(2) Uani 1 1 d . . . . .
O4_1 O 0.6928(7) 0.8872(5) 0.7916(6) 0.046(3) Uani 1 1 d . . . . .
N1_1 N 0.3012(6) 0.4270(6) 0.3816(6) 0.032(2) Uani 1 1 d . . . . .
N2_1 N 0.3923(6) 0.6379(6) 0.5228(6) 0.029(2) Uani 1 1 d . . . . .
N3_1 N 0.1940(7) 0.7826(6) 0.3190(6) 0.030(2) Uani 1 1 d . . . . .
N4_1 N 0.6717(6) 0.7670(6) 0.8228(6) 0.032(2) Uani 1 1 d . . . . .
C1_1 C 0.3412(8) 0.7549(7) 0.5404(7) 0.032(3) Uani 1 1 d . . . . .
H1_1 H 0.361522 0.774585 0.594599 0.039 Uiso 1 1 calc R U . . .
C2_1 C 0.3049(7) 0.8006(8) 0.5082(8) 0.032(3) Uani 1 1 d . . . . .
H2_1 H 0.304797 0.853477 0.539250 0.039 Uiso 1 1 calc R U . . .
C3_1 C 0.2686(7) 0.7707(7) 0.4314(7) 0.026(2) Uani 1 1 d . . . . .
C4_1 C 0.2691(8) 0.6911(7) 0.3833(7) 0.032(3) Uani 1 1 d . . . . .
C5_1 C 0.3056(7) 0.6440(7) 0.4189(7) 0.026(2) Uani 1 1 d . . . . .
C6_1 C 0.2302(8) 0.6570(8) 0.3053(7) 0.032(3) Uani 1 1 d . . . . .
C7_1 C 0.2287(8) 0.5782(8) 0.2625(8) 0.036(3) Uani 1 1 d . . . . .
H7_1 H 0.206234 0.557671 0.208861 0.043 Uiso 1 1 calc R U . . .
C8_1 C 0.2590(8) 0.5293(7) 0.2955(8) 0.031(3) Uani 1 1 d . . . . .
H8_1 H 0.253837 0.474080 0.266049 0.038 Uiso 1 1 calc R U . . .
C9_1 C 0.2979(7) 0.5616(8) 0.3738(8) 0.031(3) Uani 1 1 d . . . . .
C10_1 C 0.3243(7) 0.5112(7) 0.4184(7) 0.026(2) Uani 1 1 d . . . . .
C11_1 C 0.3725(7) 0.5513(7) 0.4908(7) 0.028(2) Uani 1 1 d . . . . .
C12_1 C 0.3250(9) 0.3838(8) 0.4244(8) 0.035(3) Uani 1 1 d . . . . .
H12_1 H 0.305602 0.324420 0.403907 0.042 Uiso 1 1 calc R U . . .
C13_1 C 0.3748(7) 0.4168(7) 0.4951(7) 0.027(2) Uani 1 1 d . . . . .
H13_1 H 0.393419 0.381981 0.518650 0.033 Uiso 1 1 calc R U . . .
C14_1 C 0.3976(7) 0.5031(7) 0.5314(7) 0.027(2) Uani 1 1 d . . . . .
C15_1 C 0.4497(8) 0.5448(7) 0.6072(7) 0.029(2) Uani 1 1 d . . . . .
C16_1 C 0.4831(7) 0.6343(7) 0.6273(7) 0.029(2) Uani 1 1 d . . . . .
C17_1 C 0.4732(7) 0.5021(7) 0.6552(8) 0.031(3) Uani 1 1 d . . . . .
H17_1 H 0.450541 0.442508 0.641937 0.037 Uiso 1 1 calc R U . . .
C18_1 C 0.5300(9) 0.5468(7) 0.7229(8) 0.035(3) Uani 1 1 d . . . . .
H18_1 H 0.543483 0.516523 0.755549 0.042 Uiso 1 1 calc R U . . .
C19_1 C 0.5669(8) 0.6329(7) 0.7434(8) 0.030(3) Uani 1 1 d . . . . .
C20_1 C 0.5459(7) 0.6771(7) 0.6925(7) 0.028(2) Uani 1 1 d . . . . .
C21_1 C 0.5900(8) 0.7670(7) 0.7084(7) 0.028(2) Uani 1 1 d . . . . .
C22_1 C 0.5738(8) 0.8058(7) 0.6566(8) 0.031(3) Uani 1 1 d . . . . .
H22_1 H 0.606166 0.863351 0.663049 0.038 Uiso 1 1 calc R U . . .
C23_1 C 0.5110(8) 0.7639(7) 0.5938(8) 0.033(3) Uani 1 1 d . . . . .
H23_1 H 0.501694 0.793353 0.558395 0.040 Uiso 1 1 calc R U . . .
C24_1 C 0.4620(7) 0.6804(7) 0.5821(7) 0.028(2) Uani 1 1 d . . . . .
C25_1 C 0.3485(7) 0.6810(7) 0.4954(7) 0.024(2) Uani 1 1 d . . . . .
C26_1 C 0.2326(7) 0.8186(7) 0.3955(7) 0.028(2) Uani 1 1 d . . . . .
C27_1 C 0.1934(7) 0.7067(7) 0.2711(7) 0.026(2) Uani 1 1 d . . . . .
C28_1 C 0.6312(8) 0.6780(7) 0.8117(8) 0.033(3) Uani 1 1 d . . . . .
C29_1 C 0.6531(8) 0.8114(8) 0.7757(8) 0.036(3) Uani 1 1 d . . . . .
C30_1 C 0.1521(8) 0.8320(7) 0.2870(7) 0.030(3) Uani 1 1 d . . . . .
C31_1 C 0.1978(8) 0.8774(7) 0.2376(8) 0.034(3) Uani 1 1 d . . . . .
C32_1 C 0.1597(9) 0.9285(8) 0.2139(8) 0.036(3) Uani 1 1 d . . . . .
H32_1 H 0.188712 0.963226 0.182096 0.044 Uiso 1 1 calc R U . . .
C33_1 C 0.0822(10) 0.9296(8) 0.2352(9) 0.044(3) Uani 1 1 d . . . . .
H33_1 H 0.058724 0.965106 0.217641 0.053 Uiso 1 1 calc R U . . .
C34_1 C 0.0368(10) 0.8814(8) 0.2811(8) 0.041(3) Uani 1 1 d . . . . .
H34_1 H -0.018151 0.882002 0.293492 0.050 Uiso 1 1 calc R U . . .
C35_1 C 0.0728(8) 0.8307(8) 0.3097(8) 0.037(3) Uani 1 1 d . . . . .
C36_1 C 0.2844(8) 0.8766(8) 0.2118(9) 0.038(3) Uani 1 1 d . . . . .
H36_1 H 0.293775 0.828768 0.226685 0.046 Uiso 1 1 calc R U . . .
C37_1 C 0.3573(10) 0.9540(9) 0.2531(10) 0.051(4) Uani 1 1 d . . . . .
H37A_1 H 0.407864 0.939031 0.258673 0.077 Uiso 1 1 calc R U . . .
H37B_1 H 0.342742 0.978385 0.305295 0.077 Uiso 1 1 calc R U . . .
H37C_1 H 0.368732 0.994951 0.222241 0.077 Uiso 1 1 calc R U . . .
C38_1 C 0.2843(12) 0.8566(14) 0.1201(11) 0.072(5) Uani 1 1 d . . . . .
H38A_1 H 0.243986 0.799998 0.095865 0.108 Uiso 1 1 calc R U . . .
H38B_1 H 0.341324 0.859657 0.105365 0.108 Uiso 1 1 calc R U . . .
H38C_1 H 0.267347 0.897601 0.101675 0.108 Uiso 1 1 calc R U . . .
C39_1 C 0.0264(8) 0.7783(8) 0.3636(9) 0.038(3) Uani 1 1 d . . . . .
H39_1 H 0.070305 0.776129 0.400513 0.045 Uiso 1 1 calc R U . . .
C40_1 C -0.0199(10) 0.6877(8) 0.3121(9) 0.042(3) Uani 1 1 d . . . . .
H40A_1 H -0.064619 0.687573 0.276215 0.063 Uiso 1 1 calc R U . . .
H40B_1 H -0.045380 0.651412 0.345963 0.063 Uiso 1 1 calc R U . . .
H40C_1 H 0.020807 0.666806 0.281516 0.063 Uiso 1 1 calc R U . . .
C41_1 C -0.0341(10) 0.8122(10) 0.4129(12) 0.059(4) Uani 1 1 d . . . . .
H41A_1 H -0.075795 0.818670 0.378411 0.089 Uiso 1 1 calc R U . . .
H41B_1 H -0.002242 0.866846 0.449236 0.089 Uiso 1 1 calc R U . . .
H41C_1 H -0.063565 0.772978 0.442920 0.089 Uiso 1 1 calc R U . . .
C42_1 C 0.7420(8) 0.8120(7) 0.8825(7) 0.031(3) Uani 1 1 d . . . . .
C43_1 C 0.8221(8) 0.8104(7) 0.8638(8) 0.031(3) Uani 1 1 d . . . . .
C44_1 C 0.8908(8) 0.8629(8) 0.9184(8) 0.033(3) Uani 1 1 d . . . . .
H44_1 H 0.946422 0.862864 0.908204 0.040 Uiso 1 1 calc R U . . .
C45_1 C 0.8788(9) 0.9142(8) 0.9865(9) 0.045(4) Uani 1 1 d . . . . .
H45_1 H 0.927165 0.951632 1.021274 0.053 Uiso 1 1 calc R U . . .
C46_1 C 0.8004(9) 0.9140(7) 1.0068(8) 0.036(3) Uani 1 1 d . . . . .
H46_1 H 0.794748 0.950184 1.055143 0.044 Uiso 1 1 calc R U . . .
C47_1 C 0.7272(8) 0.8599(8) 0.9555(8) 0.033(3) Uani 1 1 d . . . . .
C48_1 C 0.8352(8) 0.7595(9) 0.7850(9) 0.043(3) Uani 1 1 d . . . . .
H48_1 H 0.778769 0.716983 0.760998 0.051 Uiso 1 1 calc R U . . .
C49_1 C 0.8948(11) 0.7128(10) 0.7902(10) 0.053(4) Uani 1 1 d . . . . .
H49A_1 H 0.895974 0.676803 0.737941 0.079 Uiso 1 1 calc R U . . .
H49B_1 H 0.875178 0.678140 0.826604 0.079 Uiso 1 1 calc R U . . .
H49C_1 H 0.951992 0.753129 0.809389 0.079 Uiso 1 1 calc R U . . .
C50_1 C 0.8680(12) 0.8160(11) 0.7283(10) 0.057(4) Uani 1 1 d . . . . .
H50A_1 H 0.867219 0.780486 0.675291 0.086 Uiso 1 1 calc R U . . .
H50B_1 H 0.926147 0.854088 0.747132 0.086 Uiso 1 1 calc R U . . .
H50C_1 H 0.831144 0.848864 0.726916 0.086 Uiso 1 1 calc R U . . .
C51_1 C 0.6395(9) 0.8576(8) 0.9763(9) 0.041(3) Uani 1 1 d . . . . .
H51_1 H 0.600638 0.823758 0.927501 0.050 Uiso 1 1 calc R U . . .
C52_1 C 0.6096(12) 0.8103(16) 1.0380(17) 0.097(9) Uani 1 1 d . . . . .
H52A_1 H 0.621006 0.757425 1.023360 0.146 Uiso 1 1 calc R U . . .
H52B_1 H 0.548528 0.798404 1.040950 0.146 Uiso 1 1 calc R U . . .
H52C_1 H 0.640140 0.844683 1.089313 0.146 Uiso 1 1 calc R U . . .
C53_1 C 0.6292(11) 0.9439(11) 0.997(2) 0.116(12) Uani 1 1 d . . . . .
H53A_1 H 0.665342 0.978586 0.966341 0.174 Uiso 1 1 calc R U . . .
H53B_1 H 0.645835 0.971257 1.053396 0.174 Uiso 1 1 calc R U . . .
H53C_1 H 0.569719 0.936896 0.985064 0.174 Uiso 1 1 calc R U . . .
O1_2 O 0.2791(6) 0.1105(5) -0.2629(5) 0.0327(19) Uani 1 1 d . . . . .
O2_2 O 0.3363(6) 0.3115(5) -0.3925(5) 0.038(2) Uani 1 1 d . . . . .
O3_2 O -0.1540(6) 0.3517(5) 0.2794(5) 0.038(2) Uani 1 1 d . . . . .
O4_2 O -0.1897(7) 0.1052(5) 0.0927(6) 0.047(2) Uani 1 1 d . . . . .
N1_2 N 0.1929(7) 0.5644(6) -0.0832(6) 0.031(2) Uani 1 1 d . . . . .
N2_2 N 0.1037(6) 0.3550(6) -0.0498(6) 0.028(2) Uani 1 1 d . . . . .
N3_2 N 0.3052(7) 0.2103(6) -0.3281(6) 0.031(2) Uani 1 1 d . . . . .
N4_2 N -0.1726(7) 0.2277(6) 0.1857(6) 0.031(2) Uani 1 1 d . . . . .
C1_2 C 0.1550(8) 0.2372(7) -0.0940(7) 0.029(2) Uani 1 1 d . . . . .
H1_2 H 0.130481 0.215152 -0.052252 0.035 Uiso 1 1 calc R U . . .
C2_2 C 0.1955(8) 0.1927(7) -0.1482(8) 0.033(3) Uani 1 1 d . . . . .
H2_2 H 0.199239 0.141700 -0.142066 0.039 Uiso 1 1 calc R U . . .
C3_2 C 0.2303(8) 0.2222(7) -0.2108(7) 0.028(2) Uani 1 1 d . . . . .
C4_2 C 0.2267(8) 0.3008(7) -0.2167(7) 0.030(3) Uani 1 1 d . . . . .
C5_2 C 0.1905(7) 0.3479(7) -0.1600(7) 0.027(2) Uani 1 1 d . . . . .
C6_2 C 0.2660(8) 0.3353(7) -0.2762(7) 0.031(3) Uani 1 1 d . . . . .
C7_2 C 0.2661(7) 0.4128(7) -0.2811(7) 0.029(2) Uani 1 1 d . . . . .
H7_2 H 0.287336 0.433094 -0.324625 0.034 Uiso 1 1 calc R U . . .
C8_2 C 0.2342(8) 0.4611(8) -0.2207(8) 0.032(3) Uani 1 1 d . . . . .
H8_2 H 0.237506 0.515627 -0.222642 0.039 Uiso 1 1 calc R U . . .
C9_2 C 0.1988(7) 0.4322(7) -0.1594(7) 0.023(2) Uani 1 1 d . . . . .
C10_2 C 0.1720(7) 0.4800(7) -0.0923(8) 0.029(3) Uani 1 1 d . . . . .
C11_2 C 0.1248(7) 0.4423(7) -0.0388(8) 0.030(3) Uani 1 1 d . . . . .
C12_2 C 0.1691(8) 0.6103(7) -0.0194(7) 0.030(3) Uani 1 1 d . . . . .
H12_2 H 0.185852 0.669318 -0.011211 0.036 Uiso 1 1 calc R U . . .
C13_2 C 0.1203(8) 0.5738(7) 0.0356(8) 0.033(3) Uani 1 1 d . . . . .
H13_2 H 0.104147 0.608021 0.079342 0.040 Uiso 1 1 calc R U . . .
C14_2 C 0.0963(7) 0.4885(7) 0.0257(7) 0.023(2) Uani 1 1 d . . . . .
C15_2 C 0.0466(8) 0.4482(8) 0.0808(8) 0.034(3) Uani 1 1 d . . . . .
C16_2 C 0.0129(7) 0.3600(7) 0.0569(7) 0.027(2) Uani 1 1 d . . . . .
C17_2 C 0.0247(8) 0.4899(7) 0.1505(8) 0.033(3) Uani 1 1 d . . . . .
H17_2 H 0.048301 0.549417 0.167524 0.039 Uiso 1 1 calc R U . . .
C18_2 C -0.0315(8) 0.4471(7) 0.1974(8) 0.033(3) Uani 1 1 d . . . . .
H18_2 H -0.043782 0.477368 0.246109 0.039 Uiso 1 1 calc R U . . .
C19_2 C -0.0687(8) 0.3607(7) 0.1720(7) 0.030(3) Uani 1 1 d . . . . .
C20_2 C -0.0486(7) 0.3156(7) 0.1009(8) 0.030(3) Uani 1 1 d . . . . .
C21_2 C -0.0900(7) 0.2271(7) 0.0695(7) 0.028(2) Uani 1 1 d . . . . .
C22_2 C -0.0734(7) 0.1859(7) -0.0013(7) 0.029(2) Uani 1 1 d . . . . .
H22_2 H -0.104137 0.127737 -0.022657 0.034 Uiso 1 1 calc R U . . .
C23_2 C -0.0115(8) 0.2282(7) -0.0431(7) 0.031(3) Uani 1 1 d . . . . .
H23_2 H -0.001170 0.198568 -0.093003 0.037 Uiso 1 1 calc R U . . .
C24_2 C 0.0349(7) 0.3125(7) -0.0131(7) 0.028(2) Uani 1 1 d . . . . .
C25_2 C 0.1498(7) 0.3139(7) -0.0999(7) 0.027(2) Uani 1 1 d . . . . .
C26_2 C 0.2705(7) 0.1754(8) -0.2675(9) 0.037(3) Uani 1 1 d . . . . .
C27_2 C 0.3038(8) 0.2871(7) -0.3389(8) 0.031(3) Uani 1 1 d . . . . .
C28_2 C -0.1324(8) 0.3167(7) 0.2189(7) 0.031(3) Uani 1 1 d . . . . .
C29_2 C -0.1508(9) 0.1825(7) 0.1159(8) 0.037(3) Uani 1 1 d . . . . .
C30_2 C 0.3511(8) 0.1672(7) -0.3826(8) 0.035(3) Uani 1 1 d . . . . .
C31_2 C 0.3095(9) 0.1170(8) -0.4578(8) 0.035(3) Uani 1 1 d . . . . .
C32_2 C 0.3589(10) 0.0742(8) -0.5069(9) 0.043(3) Uani 1 1 d . . . . .
H32_2 H 0.334618 0.039043 -0.557869 0.052 Uiso 1 1 calc R U . . .
C33_2 C 0.4375(10) 0.0823(8) -0.4832(9) 0.044(3) Uani 1 1 d . . . . .
H33_2 H 0.467769 0.053108 -0.517498 0.053 Uiso 1 1 calc R U . . .
C34_2 C 0.4751(8) 0.1317(8) -0.4105(8) 0.037(3) Uani 1 1 d . . . . .
H34_2 H 0.531607 0.137293 -0.395352 0.045 Uiso 1 1 calc R U . . .
C35_2 C 0.4309(8) 0.1747(7) -0.3572(8) 0.034(3) Uani 1 1 d . . . . .
C36_2 C 0.2190(8) 0.1073(8) -0.4823(8) 0.035(3) Uani 1 1 d . . . . .
H36_2 H 0.209125 0.160295 -0.454771 0.042 Uiso 1 1 calc R U . . .
C37_2 C 0.1556(10) 0.0353(9) -0.4570(10) 0.050(4) Uani 1 1 d . . . . .
H37A_2 H 0.130672 -0.012565 -0.503178 0.076 Uiso 1 1 calc R U . . .
H37B_2 H 0.110564 0.053670 -0.431882 0.076 Uiso 1 1 calc R U . . .
H37C_2 H 0.184827 0.018545 -0.419478 0.076 Uiso 1 1 calc R U . . .
C38_2 C 0.2052(10) 0.0946(11) -0.5690(11) 0.058(4) Uani 1 1 d . . . . .
H38A_2 H 0.220070 0.046162 -0.597370 0.087 Uiso 1 1 calc R U . . .
H38B_2 H 0.241038 0.144937 -0.582971 0.087 Uiso 1 1 calc R U . . .
H38C_2 H 0.145390 0.084517 -0.583426 0.087 Uiso 1 1 calc R U . . .
C39_2 C 0.4766(8) 0.2323(8) -0.2759(8) 0.038(3) Uani 1 1 d . . . . .
H39_2 H 0.430923 0.240447 -0.241875 0.045 Uiso 1 1 calc R U . . .
C40_2 C 0.5246(15) 0.1929(12) -0.2354(13) 0.078(6) Uani 1 1 d . . . . .
H40A_2 H 0.484829 0.142282 -0.224872 0.117 Uiso 1 1 calc R U . . .
H40B_2 H 0.553981 0.232953 -0.185609 0.117 Uiso 1 1 calc R U . . .
H40C_2 H 0.566360 0.177932 -0.269293 0.117 Uiso 1 1 calc R U . . .
C41_2 C 0.5307(11) 0.3190(8) -0.2815(8) 0.044(3) Uani 1 1 d . . . . .
H41A_2 H 0.572725 0.313917 -0.319193 0.066 Uiso 1 1 calc R U . . .
H41B_2 H 0.559965 0.353269 -0.229660 0.066 Uiso 1 1 calc R U . . .
H41C_2 H 0.494306 0.345887 -0.299246 0.066 Uiso 1 1 calc R U . . .
C42_2 C -0.2400(8) 0.1812(7) 0.2237(8) 0.033(3) Uani 1 1 d . . . . .
C43_2 C -0.3200(9) 0.1784(9) 0.2062(9) 0.043(3) Uani 1 1 d . . . . .
C44_2 C -0.3876(9) 0.1246(8) 0.2356(8) 0.041(3) Uani 1 1 d . . . . .
H44_2 H -0.444362 0.120185 0.223218 0.049 Uiso 1 1 calc R U . . .
C45_2 C -0.3718(8) 0.0787(7) 0.2816(8) 0.035(3) Uani 1 1 d . . . . .
H45_2 H -0.417574 0.043327 0.302017 0.042 Uiso 1 1 calc R U . . .
C46_2 C -0.2890(8) 0.0834(8) 0.2991(8) 0.036(3) Uani 1 1 d . . . . .
H46_2 H -0.279000 0.049405 0.329505 0.043 Uiso 1 1 calc R U . . .
C47_2 C -0.2194(8) 0.1385(7) 0.2718(7) 0.034(3) Uani 1 1 d . . . . .
C48_2 C -0.3401(9) 0.2287(9) 0.1545(9) 0.041(3) Uani 1 1 d . . . . .
H48_2 H -0.284948 0.262233 0.138891 0.049 Uiso 1 1 calc R U . . .
C49_2 C -0.3807(15) 0.2900(11) 0.1982(13) 0.074(6) Uani 1 1 d . . . . .
H49A_2 H -0.393354 0.320122 0.162750 0.111 Uiso 1 1 calc R U . . .
H49B_2 H -0.341669 0.330339 0.243103 0.111 Uiso 1 1 calc R U . . .
H49C_2 H -0.433506 0.259417 0.217177 0.111 Uiso 1 1 calc R U . . .
C50_2 C -0.3948(15) 0.1704(13) 0.0786(14) 0.086(7) Uani 1 1 d . . . . .
H50A_2 H -0.411207 0.203929 0.049077 0.129 Uiso 1 1 calc R U . . .
H50B_2 H -0.445862 0.130750 0.091898 0.129 Uiso 1 1 calc R U . . .
H50C_2 H -0.362162 0.139303 0.046469 0.129 Uiso 1 1 calc R U . . .
C51_2 C -0.1307(8) 0.1428(8) 0.2922(9) 0.038(3) Uani 1 1 d . . . . .
H51_2 H -0.091147 0.185581 0.268905 0.046 Uiso 1 1 calc R U . . .
C52_2 C -0.1140(10) 0.0600(9) 0.2595(12) 0.054(4) Uani 1 1 d . . . . .
H52A_2 H -0.123341 0.043159 0.201965 0.082 Uiso 1 1 calc R U . . .
H52B_2 H -0.152819 0.016232 0.280276 0.082 Uiso 1 1 calc R U . . .
H52C_2 H -0.055206 0.067956 0.275570 0.082 Uiso 1 1 calc R U . . .
C53_2 C -0.1093(12) 0.1748(10) 0.3825(11) 0.062(5) Uani 1 1 d . . . . .
H53A_2 H -0.049971 0.182022 0.395392 0.093 Uiso 1 1 calc R U . . .
H53B_2 H -0.146529 0.133899 0.407262 0.093 Uiso 1 1 calc R U . . .
H53C_2 H -0.117897 0.228798 0.401937 0.093 Uiso 1 1 calc R U . . .
C1_3 C 0.5672(9) 0.5758(11) 1.1146(9) 0.050(4) Uani 1 1 d . . . . .
H1A_3 H 0.596572 0.635210 1.117873 0.075 Uiso 1 1 calc R U . . .
H1B_3 H 0.577256 0.565356 1.165024 0.075 Uiso 1 1 calc R U . . .
H1C_3 H 0.506072 0.561549 1.102380 0.075 Uiso 1 1 calc R U . . .
C2_3 C 0.6010(9) 0.5212(9) 1.0492(9) 0.043(3) Uani 1 1 d . . . . .
C3_3 C 0.5853(11) 0.4360(11) 1.0435(11) 0.058(4) Uani 1 1 d . . . . .
H3_3 H 0.552126 0.411995 1.080639 0.070 Uiso 1 1 calc R U . . .
C4_3 C 0.6154(9) 0.3861(10) 0.9870(11) 0.050(4) Uani 1 1 d . . . . .
H4_3 H 0.603793 0.329016 0.986115 0.061 Uiso 1 1 calc R U . . .
C5_3 C 0.6631(10) 0.4186(9) 0.9306(9) 0.044(3) Uani 1 1 d . . . . .
H5_3 H 0.683930 0.384046 0.890977 0.053 Uiso 1 1 calc R U . . .
C6_3 C 0.6799(9) 0.5029(9) 0.9333(10) 0.045(3) Uani 1 1 d . . . . .
H6_3 H 0.711719 0.526038 0.895086 0.054 Uiso 1 1 calc R U . . .
C7_3 C 0.6491(10) 0.5537(10) 0.9933(8) 0.044(3) Uani 1 1 d . . . . .
H7_3 H 0.661482 0.611179 0.995401 0.052 Uiso 1 1 calc R U . . .
C1_4 C -0.0680(10) 0.4292(11) 0.5767(10) 0.053(4) Uani 1 1 d . . . . .
H1A_4 H -0.100431 0.369584 0.553111 0.079 Uiso 1 1 calc R U . . .
H1B_4 H -0.076150 0.444309 0.632778 0.079 Uiso 1 1 calc R U . . .
H1C_4 H -0.007591 0.439633 0.570414 0.079 Uiso 1 1 calc R U . . .
C2_4 C -0.0981(9) 0.4807(9) 0.5368(8) 0.041(3) Uani 1 1 d . . . . .
C3_4 C -0.1492(9) 0.4467(9) 0.4656(8) 0.039(3) Uani 1 1 d . . . . .
H3_4 H -0.164887 0.388273 0.440638 0.046 Uiso 1 1 calc R U . . .
C4_4 C -0.1780(9) 0.4965(9) 0.4300(10) 0.044(3) Uani 1 1 d . . . . .
H4_4 H -0.210599 0.472495 0.380360 0.053 Uiso 1 1 calc R U . . .
C5_4 C -0.1587(10) 0.5807(10) 0.4673(10) 0.051(4) Uani 1 1 d . . . . .
H5_4 H -0.178924 0.614740 0.444025 0.062 Uiso 1 1 calc R U . . .
C6_4 C -0.1088(10) 0.6158(11) 0.5405(10) 0.053(4) Uani 1 1 d . . . . .
H6_4 H -0.095368 0.673774 0.566385 0.063 Uiso 1 1 calc R U . . .
C7_4 C -0.0797(11) 0.5667(10) 0.5742(9) 0.051(4) Uani 1 1 d . . . . .
H7_4 H -0.046621 0.591074 0.623674 0.061 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 C26_1 1.261(14) . ?
O2_1 C27_1 1.238(14) . ?
O3_1 C28_1 1.190(15) . ?
O4_1 C29_1 1.229(15) . ?
N1_1 C12_1 1.343(17) . ?
N1_1 C10_1 1.371(15) . ?
N2_1 C25_1 1.381(15) . ?
N2_1 C11_1 1.400(14) . ?
N2_1 C24_1 1.427(15) . ?
N3_1 C27_1 1.379(15) . ?
N3_1 C26_1 1.390(16) . ?
N3_1 C30_1 1.492(14) . ?
N4_1 C29_1 1.375(17) . ?
N4_1 C28_1 1.440(15) . ?
N4_1 C42_1 1.441(15) . ?
C1_1 C2_1 1.377(18) . ?
C1_1 C25_1 1.381(17) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.379(17) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.439(17) . ?
C3_1 C26_1 1.445(16) . ?
C4_1 C6_1 1.412(17) . ?
C4_1 C5_1 1.437(17) . ?
C5_1 C25_1 1.414(17) . ?
C5_1 C9_1 1.423(17) . ?
C6_1 C7_1 1.387(18) . ?
C6_1 C27_1 1.461(17) . ?
C7_1 C8_1 1.372(18) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.418(18) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.489(17) . ?
C10_1 C11_1 1.394(17) . ?
C11_1 C14_1 1.398(17) . ?
C12_1 C13_1 1.376(19) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.403(16) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.470(17) . ?
C15_1 C17_1 1.400(16) . ?
C15_1 C16_1 1.426(16) . ?
C16_1 C24_1 1.392(17) . ?
C16_1 C20_1 1.423(17) . ?
C17_1 C18_1 1.403(19) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.377(16) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.440(16) . ?
C19_1 C28_1 1.477(18) . ?
C20_1 C21_1 1.453(15) . ?
C21_1 C22_1 1.348(17) . ?
C21_1 C29_1 1.454(18) . ?
C22_1 C23_1 1.394(17) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.382(15) . ?
C23_1 H23_1 0.9500 . ?
C30_1 C35_1 1.385(19) . ?
C30_1 C31_1 1.390(18) . ?
C31_1 C32_1 1.403(16) . ?
C31_1 C36_1 1.526(19) . ?
C32_1 C33_1 1.36(2) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.37(2) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.415(19) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C39_1 1.526(19) . ?
C36_1 C37_1 1.501(18) . ?
C36_1 C38_1 1.57(2) . ?
C36_1 H36_1 1.0000 . ?
C37_1 H37A_1 0.9800 . ?
C37_1 H37B_1 0.9800 . ?
C37_1 H37C_1 0.9800 . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C39_1 C41_1 1.51(2) . ?
C39_1 C40_1 1.547(17) . ?
C39_1 H39_1 1.0000 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 H41A_1 0.9800 . ?
C41_1 H41B_1 0.9800 . ?
C41_1 H41C_1 0.9800 . ?
C42_1 C43_1 1.390(18) . ?
C42_1 C47_1 1.419(19) . ?
C43_1 C44_1 1.394(17) . ?
C43_1 C48_1 1.51(2) . ?
C44_1 C45_1 1.37(2) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.36(2) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.417(18) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C51_1 1.51(2) . ?
C48_1 C49_1 1.50(2) . ?
C48_1 C50_1 1.56(2) . ?
C48_1 H48_1 1.0000 . ?
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 . ?
C51_1 C52_1 1.52(3) . ?
C51_1 C53_1 1.53(2) . ?
C51_1 H51_1 1.0000 . ?
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 . ?
O1_2 C26_2 1.217(15) . ?
O2_2 C27_2 1.195(15) . ?
O3_2 C28_2 1.209(15) . ?
O4_2 C29_2 1.249(15) . ?
N1_2 C12_2 1.352(17) . ?
N1_2 C10_2 1.368(15) . ?
N2_2 C25_2 1.396(16) . ?
N2_2 C24_2 1.408(15) . ?
N2_2 C11_2 1.414(14) . ?
N3_2 C26_2 1.398(17) . ?
N3_2 C27_2 1.417(14) . ?
N3_2 C30_2 1.453(17) . ?
N4_2 C29_2 1.405(16) . ?
N4_2 C42_2 1.437(15) . ?
N4_2 C28_2 1.438(15) . ?
C1_2 C2_2 1.400(17) . ?
C1_2 C25_2 1.407(16) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.387(16) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.431(15) . ?
C3_2 C26_2 1.442(19) . ?
C4_2 C5_2 1.402(17) . ?
C4_2 C6_2 1.403(17) . ?
C5_2 C25_2 1.415(17) . ?
C5_2 C9_2 1.437(15) . ?
C6_2 C7_2 1.383(16) . ?
C6_2 C27_2 1.491(18) . ?
C7_2 C8_2 1.407(18) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.365(17) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.432(18) . ?
C10_2 C11_2 1.389(17) . ?
C11_2 C14_2 1.404(18) . ?
C12_2 C13_2 1.412(19) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.378(16) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.449(16) . ?
C15_2 C17_2 1.380(19) . ?
C15_2 C16_2 1.404(17) . ?
C16_2 C24_2 1.428(17) . ?
C16_2 C20_2 1.432(16) . ?
C17_2 C18_2 1.410(17) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.382(16) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.408(19) . ?
C19_2 C28_2 1.485(18) . ?
C20_2 C21_2 1.429(15) . ?
C21_2 C22_2 1.354(17) . ?
C21_2 C29_2 1.457(17) . ?
C22_2 C23_2 1.393(17) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.380(16) . ?
C23_2 H23_2 0.9500 . ?
C30_2 C35_2 1.364(19) . ?
C30_2 C31_2 1.419(19) . ?
C31_2 C32_2 1.445(19) . ?
C31_2 C36_2 1.521(19) . ?
C32_2 C33_2 1.33(2) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.36(2) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.420(19) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C39_2 1.552(19) . ?
C36_2 C38_2 1.49(2) . ?
C36_2 C37_2 1.525(18) . ?
C36_2 H36_2 1.0000 . ?
C37_2 H37A_2 0.9800 . ?
C37_2 H37B_2 0.9800 . ?
C37_2 H37C_2 0.9800 . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C39_2 C40_2 1.50(2) . ?
C39_2 C41_2 1.518(17) . ?
C39_2 H39_2 1.0000 . ?
C40_2 H40A_2 0.9800 . ?
C40_2 H40B_2 0.9800 . ?
C40_2 H40C_2 0.9800 . ?
C41_2 H41A_2 0.9800 . ?
C41_2 H41B_2 0.9800 . ?
C41_2 H41C_2 0.9800 . ?
C42_2 C43_2 1.36(2) . ?
C42_2 C47_2 1.379(19) . ?
C43_2 C44_2 1.410(19) . ?
C43_2 C48_2 1.53(2) . ?
C44_2 C45_2 1.363(19) . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.394(19) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.420(16) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C51_2 1.503(18) . ?
C48_2 C49_2 1.51(2) . ?
C48_2 C50_2 1.53(2) . ?
C48_2 H48_2 1.0000 . ?
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 . ?
C51_2 C52_2 1.538(19) . ?
C51_2 C53_2 1.55(2) . ?
C51_2 H51_2 1.0000 . ?
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 . ?
C1_3 C2_3 1.54(2) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C7_3 1.39(2) . ?
C2_3 C3_3 1.41(2) . ?
C3_3 C4_3 1.37(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.40(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.40(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.42(2) . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?
C1_4 C2_4 1.48(2) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.395(19) . ?
C2_4 C7_4 1.41(2) . ?
C3_4 C4_4 1.40(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.38(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.41(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.37(2) . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7_4 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
C12_1 N1_1 C10_1 113.5(11) . . ?
C25_1 N2_1 C11_1 121.2(10) . . ?
C25_1 N2_1 C24_1 121.3(9) . . ?
C11_1 N2_1 C24_1 117.5(10) . . ?
C27_1 N3_1 C26_1 125.1(10) . . ?
C27_1 N3_1 C30_1 118.6(10) . . ?
C26_1 N3_1 C30_1 116.3(10) . . ?
C29_1 N4_1 C28_1 124.5(10) . . ?
C29_1 N4_1 C42_1 116.9(10) . . ?
C28_1 N4_1 C42_1 118.3(10) . . ?
C2_1 C1_1 C25_1 121.1(11) . . ?
C2_1 C1_1 H1_1 119.4 . . ?
C25_1 C1_1 H1_1 119.4 . . ?
C1_1 C2_1 C3_1 121.0(11) . . ?
C1_1 C2_1 H2_1 119.5 . . ?
C3_1 C2_1 H2_1 119.5 . . ?
C2_1 C3_1 C4_1 120.2(11) . . ?
C2_1 C3_1 C26_1 122.0(11) . . ?
C4_1 C3_1 C26_1 117.7(10) . . ?
C6_1 C4_1 C5_1 120.3(11) . . ?
C6_1 C4_1 C3_1 122.0(11) . . ?
C5_1 C4_1 C3_1 117.6(11) . . ?
C25_1 C5_1 C9_1 123.1(10) . . ?
C25_1 C5_1 C4_1 119.5(10) . . ?
C9_1 C5_1 C4_1 117.4(11) . . ?
C7_1 C6_1 C4_1 119.9(12) . . ?
C7_1 C6_1 C27_1 121.4(11) . . ?
C4_1 C6_1 C27_1 118.7(11) . . ?
C8_1 C7_1 C6_1 121.7(12) . . ?
C8_1 C7_1 H7_1 119.1 . . ?
C6_1 C7_1 H7_1 119.1 . . ?
C7_1 C8_1 C9_1 119.6(11) . . ?
C7_1 C8_1 H8_1 120.2 . . ?
C9_1 C8_1 H8_1 120.2 . . ?
C8_1 C9_1 C5_1 120.9(11) . . ?
C8_1 C9_1 C10_1 124.1(11) . . ?
C5_1 C9_1 C10_1 114.6(11) . . ?
N1_1 C10_1 C11_1 124.9(11) . . ?
N1_1 C10_1 C9_1 115.5(10) . . ?
C11_1 C10_1 C9_1 119.5(10) . . ?
C10_1 C11_1 C14_1 118.7(10) . . ?
C10_1 C11_1 N2_1 119.9(10) . . ?
C14_1 C11_1 N2_1 121.3(11) . . ?
N1_1 C12_1 C13_1 126.6(11) . . ?
N1_1 C12_1 H12_1 116.7 . . ?
C13_1 C12_1 H12_1 116.7 . . ?
C12_1 C13_1 C14_1 118.5(11) . . ?
C12_1 C13_1 H13_1 120.7 . . ?
C14_1 C13_1 H13_1 120.7 . . ?
C11_1 C14_1 C13_1 117.5(11) . . ?
C11_1 C14_1 C15_1 119.3(10) . . ?
C13_1 C14_1 C15_1 123.1(11) . . ?
C17_1 C15_1 C16_1 120.0(11) . . ?
C17_1 C15_1 C14_1 124.0(11) . . ?
C16_1 C15_1 C14_1 115.8(10) . . ?
C24_1 C16_1 C20_1 119.1(10) . . ?
C24_1 C16_1 C15_1 122.7(11) . . ?
C20_1 C16_1 C15_1 118.0(11) . . ?
C15_1 C17_1 C18_1 120.4(11) . . ?
C15_1 C17_1 H17_1 119.8 . . ?
C18_1 C17_1 H17_1 119.8 . . ?
C19_1 C18_1 C17_1 122.2(11) . . ?
C19_1 C18_1 H18_1 118.9 . . ?
C17_1 C18_1 H18_1 118.9 . . ?
C18_1 C19_1 C20_1 117.7(12) . . ?
C18_1 C19_1 C28_1 121.2(11) . . ?
C20_1 C19_1 C28_1 120.9(10) . . ?
C16_1 C20_1 C19_1 121.3(10) . . ?
C16_1 C20_1 C21_1 119.7(10) . . ?
C19_1 C20_1 C21_1 119.0(11) . . ?
C22_1 C21_1 C20_1 117.9(11) . . ?
C22_1 C21_1 C29_1 121.9(11) . . ?
C20_1 C21_1 C29_1 120.1(10) . . ?
C21_1 C22_1 C23_1 121.8(11) . . ?
C21_1 C22_1 H22_1 119.1 . . ?
C23_1 C22_1 H22_1 119.1 . . ?
C24_1 C23_1 C22_1 121.3(12) . . ?
C24_1 C23_1 H23_1 119.3 . . ?
C22_1 C23_1 H23_1 119.3 . . ?
C23_1 C24_1 C16_1 119.2(11) . . ?
C23_1 C24_1 N2_1 122.6(11) . . ?
C16_1 C24_1 N2_1 118.1(9) . . ?
C1_1 C25_1 N2_1 123.1(11) . . ?
C1_1 C25_1 C5_1 119.5(10) . . ?
N2_1 C25_1 C5_1 117.2(10) . . ?
O1_1 C26_1 N3_1 120.3(10) . . ?
O1_1 C26_1 C3_1 121.1(10) . . ?
N3_1 C26_1 C3_1 118.5(10) . . ?
O2_1 C27_1 N3_1 119.9(11) . . ?
O2_1 C27_1 C6_1 122.5(11) . . ?
N3_1 C27_1 C6_1 117.6(10) . . ?
O3_1 C28_1 N4_1 121.1(12) . . ?
O3_1 C28_1 C19_1 122.5(11) . . ?
N4_1 C28_1 C19_1 116.2(10) . . ?
O4_1 C29_1 N4_1 117.9(12) . . ?
O4_1 C29_1 C21_1 122.9(12) . . ?
N4_1 C29_1 C21_1 119.2(10) . . ?
C35_1 C30_1 C31_1 125.6(11) . . ?
C35_1 C30_1 N3_1 118.1(11) . . ?
C31_1 C30_1 N3_1 116.3(11) . . ?
C30_1 C31_1 C32_1 114.7(12) . . ?
C30_1 C31_1 C36_1 124.8(10) . . ?
C32_1 C31_1 C36_1 120.4(12) . . ?
C33_1 C32_1 C31_1 121.7(13) . . ?
C33_1 C32_1 H32_1 119.2 . . ?
C31_1 C32_1 H32_1 119.2 . . ?
C32_1 C33_1 C34_1 122.4(13) . . ?
C32_1 C33_1 H33_1 118.8 . . ?
C34_1 C33_1 H33_1 118.8 . . ?
C33_1 C34_1 C35_1 119.0(14) . . ?
C33_1 C34_1 H34_1 120.5 . . ?
C35_1 C34_1 H34_1 120.5 . . ?
C30_1 C35_1 C34_1 116.5(13) . . ?
C30_1 C35_1 C39_1 122.3(11) . . ?
C34_1 C35_1 C39_1 121.2(13) . . ?
C37_1 C36_1 C31_1 114.0(12) . . ?
C37_1 C36_1 C38_1 112.1(13) . . ?
C31_1 C36_1 C38_1 111.2(12) . . ?
C37_1 C36_1 H36_1 106.3 . . ?
C31_1 C36_1 H36_1 106.3 . . ?
C38_1 C36_1 H36_1 106.3 . . ?
C36_1 C37_1 H37A_1 109.5 . . ?
C36_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C36_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C36_1 C38_1 H38A_1 109.5 . . ?
C36_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C36_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C41_1 C39_1 C35_1 115.1(12) . . ?
C41_1 C39_1 C40_1 111.0(12) . . ?
C35_1 C39_1 C40_1 107.8(12) . . ?
C41_1 C39_1 H39_1 107.5 . . ?
C35_1 C39_1 H39_1 107.5 . . ?
C40_1 C39_1 H39_1 107.5 . . ?
C39_1 C40_1 H40A_1 109.5 . . ?
C39_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C39_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C39_1 C41_1 H41A_1 109.5 . . ?
C39_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
C39_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
C43_1 C42_1 C47_1 123.3(11) . . ?
C43_1 C42_1 N4_1 118.2(11) . . ?
C47_1 C42_1 N4_1 118.5(11) . . ?
C42_1 C43_1 C44_1 117.3(12) . . ?
C42_1 C43_1 C48_1 121.5(11) . . ?
C44_1 C43_1 C48_1 121.0(11) . . ?
C45_1 C44_1 C43_1 120.4(12) . . ?
C45_1 C44_1 H44_1 119.8 . . ?
C43_1 C44_1 H44_1 119.8 . . ?
C46_1 C45_1 C44_1 122.7(13) . . ?
C46_1 C45_1 H45_1 118.6 . . ?
C44_1 C45_1 H45_1 118.6 . . ?
C45_1 C46_1 C47_1 119.9(13) . . ?
C45_1 C46_1 H46_1 120.1 . . ?
C47_1 C46_1 H46_1 120.1 . . ?
C46_1 C47_1 C42_1 116.1(12) . . ?
C46_1 C47_1 C51_1 121.2(12) . . ?
C42_1 C47_1 C51_1 122.6(12) . . ?
C49_1 C48_1 C43_1 113.7(12) . . ?
C49_1 C48_1 C50_1 109.1(13) . . ?
C43_1 C48_1 C50_1 111.1(12) . . ?
C49_1 C48_1 H48_1 107.6 . . ?
C43_1 C48_1 H48_1 107.6 . . ?
C50_1 C48_1 H48_1 107.6 . . ?
C48_1 C49_1 H49A_1 109.5 . . ?
C48_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
C48_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
C48_1 C50_1 H50A_1 109.5 . . ?
C48_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C48_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
C47_1 C51_1 C52_1 111.7(13) . . ?
C47_1 C51_1 C53_1 113.8(12) . . ?
C52_1 C51_1 C53_1 113.0(19) . . ?
C47_1 C51_1 H51_1 105.9 . . ?
C52_1 C51_1 H51_1 105.9 . . ?
C53_1 C51_1 H51_1 105.9 . . ?
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 . . ?
C12_2 N1_2 C10_2 118.2(11) . . ?
C25_2 N2_2 C24_2 122.8(9) . . ?
C25_2 N2_2 C11_2 118.1(10) . . ?
C24_2 N2_2 C11_2 119.1(10) . . ?
C26_2 N3_2 C27_2 125.8(11) . . ?
C26_2 N3_2 C30_2 117.9(10) . . ?
C27_2 N3_2 C30_2 116.2(10) . . ?
C29_2 N4_2 C42_2 117.0(10) . . ?
C29_2 N4_2 C28_2 123.4(10) . . ?
C42_2 N4_2 C28_2 119.6(10) . . ?
C2_2 C1_2 C25_2 121.4(11) . . ?
C2_2 C1_2 H1_2 119.3 . . ?
C25_2 C1_2 H1_2 119.3 . . ?
C3_2 C2_2 C1_2 120.7(11) . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C1_2 C2_2 H2_2 119.7 . . ?
C2_2 C3_2 C4_2 118.3(11) . . ?
C2_2 C3_2 C26_2 120.7(10) . . ?
C4_2 C3_2 C26_2 121.0(11) . . ?
C5_2 C4_2 C6_2 118.7(11) . . ?
C5_2 C4_2 C3_2 121.1(11) . . ?
C6_2 C4_2 C3_2 120.0(12) . . ?
C4_2 C5_2 C25_2 119.6(10) . . ?
C4_2 C5_2 C9_2 120.7(11) . . ?
C25_2 C5_2 C9_2 119.6(11) . . ?
C7_2 C6_2 C4_2 120.9(12) . . ?
C7_2 C6_2 C27_2 118.2(11) . . ?
C4_2 C6_2 C27_2 120.8(11) . . ?
C6_2 C7_2 C8_2 119.2(11) . . ?
C6_2 C7_2 H7_2 120.4 . . ?
C8_2 C7_2 H7_2 120.4 . . ?
C9_2 C8_2 C7_2 122.2(11) . . ?
C9_2 C8_2 H8_2 118.9 . . ?
C7_2 C8_2 H8_2 118.9 . . ?
C8_2 C9_2 C10_2 125.5(10) . . ?
C8_2 C9_2 C5_2 117.8(11) . . ?
C10_2 C9_2 C5_2 116.6(10) . . ?
N1_2 C10_2 C11_2 120.7(12) . . ?
N1_2 C10_2 C9_2 117.8(11) . . ?
C11_2 C10_2 C9_2 121.5(10) . . ?
C10_2 C11_2 C14_2 121.7(10) . . ?
C10_2 C11_2 N2_2 119.6(12) . . ?
C14_2 C11_2 N2_2 118.7(10) . . ?
N1_2 C12_2 C13_2 122.5(10) . . ?
N1_2 C12_2 H12_2 118.8 . . ?
C13_2 C12_2 H12_2 118.8 . . ?
C14_2 C13_2 C12_2 119.9(11) . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C13_2 C14_2 C11_2 116.8(11) . . ?
C13_2 C14_2 C15_2 122.0(11) . . ?
C11_2 C14_2 C15_2 121.1(10) . . ?
C17_2 C15_2 C16_2 118.5(11) . . ?
C17_2 C15_2 C14_2 124.9(11) . . ?
C16_2 C15_2 C14_2 116.3(12) . . ?
C15_2 C16_2 C24_2 121.7(11) . . ?
C15_2 C16_2 C20_2 120.1(11) . . ?
C24_2 C16_2 C20_2 118.1(10) . . ?
C15_2 C17_2 C18_2 122.3(11) . . ?
C15_2 C17_2 H17_2 118.9 . . ?
C18_2 C17_2 H17_2 118.9 . . ?
C19_2 C18_2 C17_2 119.4(12) . . ?
C19_2 C18_2 H18_2 120.3 . . ?
C17_2 C18_2 H18_2 120.3 . . ?
C18_2 C19_2 C20_2 120.3(11) . . ?
C18_2 C19_2 C28_2 119.1(11) . . ?
C20_2 C19_2 C28_2 120.6(10) . . ?
C19_2 C20_2 C21_2 122.1(11) . . ?
C19_2 C20_2 C16_2 119.2(10) . . ?
C21_2 C20_2 C16_2 118.6(12) . . ?
C22_2 C21_2 C20_2 121.0(11) . . ?
C22_2 C21_2 C29_2 121.1(10) . . ?
C20_2 C21_2 C29_2 117.9(11) . . ?
C21_2 C22_2 C23_2 120.6(11) . . ?
C21_2 C22_2 H22_2 119.7 . . ?
C23_2 C22_2 H22_2 119.7 . . ?
C24_2 C23_2 C22_2 121.0(11) . . ?
C24_2 C23_2 H23_2 119.5 . . ?
C22_2 C23_2 H23_2 119.5 . . ?
C23_2 C24_2 N2_2 122.4(11) . . ?
C23_2 C24_2 C16_2 119.9(11) . . ?
N2_2 C24_2 C16_2 117.7(10) . . ?
N2_2 C25_2 C1_2 121.5(10) . . ?
N2_2 C25_2 C5_2 120.0(10) . . ?
C1_2 C25_2 C5_2 118.5(11) . . ?
O1_2 C26_2 N3_2 119.3(12) . . ?
O1_2 C26_2 C3_2 123.5(12) . . ?
N3_2 C26_2 C3_2 117.0(10) . . ?
O2_2 C27_2 N3_2 120.2(11) . . ?
O2_2 C27_2 C6_2 124.6(11) . . ?
N3_2 C27_2 C6_2 115.0(10) . . ?
O3_2 C28_2 N4_2 120.0(11) . . ?
O3_2 C28_2 C19_2 124.1(11) . . ?
N4_2 C28_2 C19_2 115.8(10) . . ?
O4_2 C29_2 N4_2 118.0(11) . . ?
O4_2 C29_2 C21_2 121.9(12) . . ?
N4_2 C29_2 C21_2 119.9(10) . . ?
C35_2 C30_2 C31_2 123.7(13) . . ?
C35_2 C30_2 N3_2 117.8(12) . . ?
C31_2 C30_2 N3_2 118.4(12) . . ?
C30_2 C31_2 C32_2 114.5(13) . . ?
C30_2 C31_2 C36_2 122.0(12) . . ?
C32_2 C31_2 C36_2 123.4(12) . . ?
C33_2 C32_2 C31_2 122.2(14) . . ?
C33_2 C32_2 H32_2 118.9 . . ?
C31_2 C32_2 H32_2 118.9 . . ?
C32_2 C33_2 C34_2 121.2(14) . . ?
C32_2 C33_2 H33_2 119.4 . . ?
C34_2 C33_2 H33_2 119.4 . . ?
C33_2 C34_2 C35_2 120.8(13) . . ?
C33_2 C34_2 H34_2 119.6 . . ?
C35_2 C34_2 H34_2 119.6 . . ?
C30_2 C35_2 C34_2 117.5(13) . . ?
C30_2 C35_2 C39_2 123.0(12) . . ?
C34_2 C35_2 C39_2 119.4(12) . . ?
C38_2 C36_2 C31_2 111.5(12) . . ?
C38_2 C36_2 C37_2 110.7(12) . . ?
C31_2 C36_2 C37_2 110.6(11) . . ?
C38_2 C36_2 H36_2 107.9 . . ?
C31_2 C36_2 H36_2 107.9 . . ?
C37_2 C36_2 H36_2 107.9 . . ?
C36_2 C37_2 H37A_2 109.5 . . ?
C36_2 C37_2 H37B_2 109.5 . . ?
H37A_2 C37_2 H37B_2 109.5 . . ?
C36_2 C37_2 H37C_2 109.5 . . ?
H37A_2 C37_2 H37C_2 109.5 . . ?
H37B_2 C37_2 H37C_2 109.5 . . ?
C36_2 C38_2 H38A_2 109.5 . . ?
C36_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C36_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C40_2 C39_2 C41_2 112.9(13) . . ?
C40_2 C39_2 C35_2 113.2(13) . . ?
C41_2 C39_2 C35_2 111.5(10) . . ?
C40_2 C39_2 H39_2 106.2 . . ?
C41_2 C39_2 H39_2 106.2 . . ?
C35_2 C39_2 H39_2 106.2 . . ?
C39_2 C40_2 H40A_2 109.5 . . ?
C39_2 C40_2 H40B_2 109.5 . . ?
H40A_2 C40_2 H40B_2 109.5 . . ?
C39_2 C40_2 H40C_2 109.5 . . ?
H40A_2 C40_2 H40C_2 109.5 . . ?
H40B_2 C40_2 H40C_2 109.5 . . ?
C39_2 C41_2 H41A_2 109.5 . . ?
C39_2 C41_2 H41B_2 109.5 . . ?
H41A_2 C41_2 H41B_2 109.5 . . ?
C39_2 C41_2 H41C_2 109.5 . . ?
H41A_2 C41_2 H41C_2 109.5 . . ?
H41B_2 C41_2 H41C_2 109.5 . . ?
C43_2 C42_2 C47_2 124.8(12) . . ?
C43_2 C42_2 N4_2 117.8(12) . . ?
C47_2 C42_2 N4_2 117.3(11) . . ?
C42_2 C43_2 C44_2 117.9(13) . . ?
C42_2 C43_2 C48_2 123.3(12) . . ?
C44_2 C43_2 C48_2 118.8(13) . . ?
C45_2 C44_2 C43_2 120.2(13) . . ?
C45_2 C44_2 H44_2 119.9 . . ?
C43_2 C44_2 H44_2 119.9 . . ?
C44_2 C45_2 C46_2 120.5(12) . . ?
C44_2 C45_2 H45_2 119.7 . . ?
C46_2 C45_2 H45_2 119.7 . . ?
C45_2 C46_2 C47_2 120.6(12) . . ?
C45_2 C46_2 H46_2 119.7 . . ?
C47_2 C46_2 H46_2 119.7 . . ?
C42_2 C47_2 C46_2 115.9(12) . . ?
C42_2 C47_2 C51_2 124.6(11) . . ?
C46_2 C47_2 C51_2 119.4(12) . . ?
C49_2 C48_2 C43_2 112.2(13) . . ?
C49_2 C48_2 C50_2 111.3(16) . . ?
C43_2 C48_2 C50_2 111.2(12) . . ?
C49_2 C48_2 H48_2 107.3 . . ?
C43_2 C48_2 H48_2 107.3 . . ?
C50_2 C48_2 H48_2 107.3 . . ?
C48_2 C49_2 H49A_2 109.5 . . ?
C48_2 C49_2 H49B_2 109.5 . . ?
H49A_2 C49_2 H49B_2 109.5 . . ?
C48_2 C49_2 H49C_2 109.5 . . ?
H49A_2 C49_2 H49C_2 109.5 . . ?
H49B_2 C49_2 H49C_2 109.5 . . ?
C48_2 C50_2 H50A_2 109.5 . . ?
C48_2 C50_2 H50B_2 109.5 . . ?
H50A_2 C50_2 H50B_2 109.5 . . ?
C48_2 C50_2 H50C_2 109.5 . . ?
H50A_2 C50_2 H50C_2 109.5 . . ?
H50B_2 C50_2 H50C_2 109.5 . . ?
C47_2 C51_2 C52_2 114.5(12) . . ?
C47_2 C51_2 C53_2 109.6(13) . . ?
C52_2 C51_2 C53_2 110.6(13) . . ?
C47_2 C51_2 H51_2 107.3 . . ?
C52_2 C51_2 H51_2 107.3 . . ?
C53_2 C51_2 H51_2 107.3 . . ?
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 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C7_3 C2_3 C3_3 116.8(16) . . ?
C7_3 C2_3 C1_3 121.7(13) . . ?
C3_3 C2_3 C1_3 121.5(14) . . ?
C4_3 C3_3 C2_3 123.0(16) . . ?
C4_3 C3_3 H3_3 118.5 . . ?
C2_3 C3_3 H3_3 118.5 . . ?
C3_3 C4_3 C5_3 120.2(15) . . ?
C3_3 C4_3 H4_3 119.9 . . ?
C5_3 C4_3 H4_3 119.9 . . ?
C4_3 C5_3 C6_3 118.9(15) . . ?
C4_3 C5_3 H5_3 120.5 . . ?
C6_3 C5_3 H5_3 120.5 . . ?
C5_3 C6_3 C7_3 119.7(14) . . ?
C5_3 C6_3 H6_3 120.1 . . ?
C7_3 C6_3 H6_3 120.1 . . ?
C2_3 C7_3 C6_3 121.3(14) . . ?
C2_3 C7_3 H7_3 119.3 . . ?
C6_3 C7_3 H7_3 119.3 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C3_4 C2_4 C7_4 117.7(14) . . ?
C3_4 C2_4 C1_4 122.7(14) . . ?
C7_4 C2_4 C1_4 119.4(14) . . ?
C2_4 C3_4 C4_4 121.5(14) . . ?
C2_4 C3_4 H3_4 119.2 . . ?
C4_4 C3_4 H3_4 119.2 . . ?
C5_4 C4_4 C3_4 119.8(15) . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C4_4 C5_4 C6_4 119.5(16) . . ?
C4_4 C5_4 H5_4 120.3 . . ?
C6_4 C5_4 H5_4 120.3 . . ?
C7_4 C6_4 C5_4 120.3(16) . . ?
C7_4 C6_4 H6_4 119.8 . . ?
C5_4 C6_4 H6_4 119.8 . . ?
C6_4 C7_4 C2_4 121.1(15) . . ?
C6_4 C7_4 H7_4 119.5 . . ?
C2_4 C7_4 H7_4 119.5 . . ?

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
C25_1 C1_1 C2_1 C3_1 5.2(19) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.7(18) . . . . ?
C1_1 C2_1 C3_1 C26_1 -177.9(12) . . . . ?
C2_1 C3_1 C4_1 C6_1 177.9(11) . . . . ?
C26_1 C3_1 C4_1 C6_1 -4.8(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 2.1(17) . . . . ?
C26_1 C3_1 C4_1 C5_1 179.4(11) . . . . ?
C6_1 C4_1 C5_1 C25_1 176.4(11) . . . . ?
C3_1 C4_1 C5_1 C25_1 -7.7(16) . . . . ?
C6_1 C4_1 C5_1 C9_1 -2.4(17) . . . . ?
C3_1 C4_1 C5_1 C9_1 173.4(10) . . . . ?
C5_1 C4_1 C6_1 C7_1 -1.2(18) . . . . ?
C3_1 C4_1 C6_1 C7_1 -176.9(11) . . . . ?
C5_1 C4_1 C6_1 C27_1 179.8(11) . . . . ?
C3_1 C4_1 C6_1 C27_1 4.1(18) . . . . ?
C4_1 C6_1 C7_1 C8_1 4.7(19) . . . . ?
C27_1 C6_1 C7_1 C8_1 -176.4(12) . . . . ?
C6_1 C7_1 C8_1 C9_1 -4.2(19) . . . . ?
C7_1 C8_1 C9_1 C5_1 0.3(18) . . . . ?
C7_1 C8_1 C9_1 C10_1 173.0(11) . . . . ?
C25_1 C5_1 C9_1 C8_1 -175.9(11) . . . . ?
C4_1 C5_1 C9_1 C8_1 2.9(17) . . . . ?
C25_1 C5_1 C9_1 C10_1 10.7(16) . . . . ?
C4_1 C5_1 C9_1 C10_1 -170.5(10) . . . . ?
C12_1 N1_1 C10_1 C11_1 4.0(17) . . . . ?
C12_1 N1_1 C10_1 C9_1 -179.0(10) . . . . ?
C8_1 C9_1 C10_1 N1_1 -6.1(17) . . . . ?
C5_1 C9_1 C10_1 N1_1 167.0(10) . . . . ?
C8_1 C9_1 C10_1 C11_1 171.1(11) . . . . ?
C5_1 C9_1 C10_1 C11_1 -15.8(16) . . . . ?
N1_1 C10_1 C11_1 C14_1 -2.3(18) . . . . ?
C9_1 C10_1 C11_1 C14_1 -179.3(11) . . . . ?
N1_1 C10_1 C11_1 N2_1 -180.0(11) . . . . ?
C9_1 C10_1 C11_1 N2_1 3.1(17) . . . . ?
C25_1 N2_1 C11_1 C10_1 16.5(17) . . . . ?
C24_1 N2_1 C11_1 C10_1 -160.6(11) . . . . ?
C25_1 N2_1 C11_1 C14_1 -161.1(11) . . . . ?
C24_1 N2_1 C11_1 C14_1 21.9(17) . . . . ?
C10_1 N1_1 C12_1 C13_1 -6.2(18) . . . . ?
N1_1 C12_1 C13_1 C14_1 6.5(19) . . . . ?
C10_1 C11_1 C14_1 C13_1 2.2(17) . . . . ?
N2_1 C11_1 C14_1 C13_1 179.8(10) . . . . ?
C10_1 C11_1 C14_1 C15_1 178.9(11) . . . . ?
N2_1 C11_1 C14_1 C15_1 -3.5(18) . . . . ?
C12_1 C13_1 C14_1 C11_1 -4.1(17) . . . . ?
C12_1 C13_1 C14_1 C15_1 179.4(11) . . . . ?
C11_1 C14_1 C15_1 C17_1 175.3(12) . . . . ?
C13_1 C14_1 C15_1 C17_1 -8.1(19) . . . . ?
C11_1 C14_1 C15_1 C16_1 -10.3(17) . . . . ?
C13_1 C14_1 C15_1 C16_1 166.2(11) . . . . ?
C17_1 C15_1 C16_1 C24_1 -179.7(12) . . . . ?
C14_1 C15_1 C16_1 C24_1 5.6(18) . . . . ?
C17_1 C15_1 C16_1 C20_1 5.6(18) . . . . ?
C14_1 C15_1 C16_1 C20_1 -169.0(11) . . . . ?
C16_1 C15_1 C17_1 C18_1 -0.5(19) . . . . ?
C14_1 C15_1 C17_1 C18_1 173.7(12) . . . . ?
C15_1 C17_1 C18_1 C19_1 -2(2) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.4(19) . . . . ?
C17_1 C18_1 C19_1 C28_1 -175.6(12) . . . . ?
C24_1 C16_1 C20_1 C19_1 176.8(11) . . . . ?
C15_1 C16_1 C20_1 C19_1 -8.3(18) . . . . ?
C24_1 C16_1 C20_1 C21_1 -3.3(18) . . . . ?
C15_1 C16_1 C20_1 C21_1 171.5(11) . . . . ?
C18_1 C19_1 C20_1 C16_1 5.8(18) . . . . ?
C28_1 C19_1 C20_1 C16_1 -179.0(11) . . . . ?
C18_1 C19_1 C20_1 C21_1 -174.1(12) . . . . ?
C28_1 C19_1 C20_1 C21_1 1.1(18) . . . . ?
C16_1 C20_1 C21_1 C22_1 -4.8(17) . . . . ?
C19_1 C20_1 C21_1 C22_1 175.1(12) . . . . ?
C16_1 C20_1 C21_1 C29_1 179.0(11) . . . . ?
C19_1 C20_1 C21_1 C29_1 -1.2(17) . . . . ?
C20_1 C21_1 C22_1 C23_1 6.3(19) . . . . ?
C29_1 C21_1 C22_1 C23_1 -177.5(12) . . . . ?
C21_1 C22_1 C23_1 C24_1 0(2) . . . . ?
C22_1 C23_1 C24_1 C16_1 -8.7(19) . . . . ?
C22_1 C23_1 C24_1 N2_1 174.3(12) . . . . ?
C20_1 C16_1 C24_1 C23_1 9.9(18) . . . . ?
C15_1 C16_1 C24_1 C23_1 -164.7(12) . . . . ?
C20_1 C16_1 C24_1 N2_1 -172.9(11) . . . . ?
C15_1 C16_1 C24_1 N2_1 12.5(18) . . . . ?
C25_1 N2_1 C24_1 C23_1 -26.1(18) . . . . ?
C11_1 N2_1 C24_1 C23_1 150.9(12) . . . . ?
C25_1 N2_1 C24_1 C16_1 156.8(11) . . . . ?
C11_1 N2_1 C24_1 C16_1 -26.1(16) . . . . ?
C2_1 C1_1 C25_1 N2_1 172.9(11) . . . . ?
C2_1 C1_1 C25_1 C5_1 -10.9(18) . . . . ?
C11_1 N2_1 C25_1 C1_1 154.7(12) . . . . ?
C24_1 N2_1 C25_1 C1_1 -28.4(17) . . . . ?
C11_1 N2_1 C25_1 C5_1 -21.6(16) . . . . ?
C24_1 N2_1 C25_1 C5_1 155.4(11) . . . . ?
C9_1 C5_1 C25_1 C1_1 -169.1(11) . . . . ?
C4_1 C5_1 C25_1 C1_1 12.1(17) . . . . ?
C9_1 C5_1 C25_1 N2_1 7.3(16) . . . . ?
C4_1 C5_1 C25_1 N2_1 -171.5(10) . . . . ?
C27_1 N3_1 C26_1 O1_1 178.2(11) . . . . ?
C30_1 N3_1 C26_1 O1_1 -0.4(17) . . . . ?
C27_1 N3_1 C26_1 C3_1 -5.9(18) . . . . ?
C30_1 N3_1 C26_1 C3_1 175.4(10) . . . . ?
C2_1 C3_1 C26_1 O1_1 -1.5(18) . . . . ?
C4_1 C3_1 C26_1 O1_1 -178.8(11) . . . . ?
C2_1 C3_1 C26_1 N3_1 -177.3(11) . . . . ?
C4_1 C3_1 C26_1 N3_1 5.4(17) . . . . ?
C26_1 N3_1 C27_1 O2_1 -176.2(11) . . . . ?
C30_1 N3_1 C27_1 O2_1 2.4(17) . . . . ?
C26_1 N3_1 C27_1 C6_1 5.1(17) . . . . ?
C30_1 N3_1 C27_1 C6_1 -176.3(10) . . . . ?
C7_1 C6_1 C27_1 O2_1 -1.6(19) . . . . ?
C4_1 C6_1 C27_1 O2_1 177.4(11) . . . . ?
C7_1 C6_1 C27_1 N3_1 177.1(11) . . . . ?
C4_1 C6_1 C27_1 N3_1 -4.0(17) . . . . ?
C29_1 N4_1 C28_1 O3_1 177.1(13) . . . . ?
C42_1 N4_1 C28_1 O3_1 3.2(19) . . . . ?
C29_1 N4_1 C28_1 C19_1 1.5(18) . . . . ?
C42_1 N4_1 C28_1 C19_1 -172.4(11) . . . . ?
C18_1 C19_1 C28_1 O3_1 -2(2) . . . . ?
C20_1 C19_1 C28_1 O3_1 -176.8(13) . . . . ?
C18_1 C19_1 C28_1 N4_1 173.8(12) . . . . ?
C20_1 C19_1 C28_1 N4_1 -1.2(18) . . . . ?
C28_1 N4_1 C29_1 O4_1 -179.8(12) . . . . ?
C42_1 N4_1 C29_1 O4_1 -5.8(18) . . . . ?
C28_1 N4_1 C29_1 C21_1 -1.6(19) . . . . ?
C42_1 N4_1 C29_1 C21_1 172.4(11) . . . . ?
C22_1 C21_1 C29_1 O4_1 3(2) . . . . ?
C20_1 C21_1 C29_1 O4_1 179.4(13) . . . . ?
C22_1 C21_1 C29_1 N4_1 -174.7(12) . . . . ?
C20_1 C21_1 C29_1 N4_1 1.4(18) . . . . ?
C27_1 N3_1 C30_1 C35_1 102.6(13) . . . . ?
C26_1 N3_1 C30_1 C35_1 -78.7(14) . . . . ?
C27_1 N3_1 C30_1 C31_1 -78.8(14) . . . . ?
C26_1 N3_1 C30_1 C31_1 99.9(13) . . . . ?
C35_1 C30_1 C31_1 C32_1 3.5(19) . . . . ?
N3_1 C30_1 C31_1 C32_1 -174.9(11) . . . . ?
C35_1 C30_1 C31_1 C36_1 -178.6(12) . . . . ?
N3_1 C30_1 C31_1 C36_1 2.9(18) . . . . ?
C30_1 C31_1 C32_1 C33_1 -2.9(19) . . . . ?
C36_1 C31_1 C32_1 C33_1 179.2(13) . . . . ?
C31_1 C32_1 C33_1 C34_1 0(2) . . . . ?
C32_1 C33_1 C34_1 C35_1 2(2) . . . . ?
C31_1 C30_1 C35_1 C34_1 -1.3(19) . . . . ?
N3_1 C30_1 C35_1 C34_1 177.1(11) . . . . ?
C31_1 C30_1 C35_1 C39_1 179.4(12) . . . . ?
N3_1 C30_1 C35_1 C39_1 -2.2(18) . . . . ?
C33_1 C34_1 C35_1 C30_1 -1.7(18) . . . . ?
C33_1 C34_1 C35_1 C39_1 177.6(12) . . . . ?
C30_1 C31_1 C36_1 C37_1 -104.1(15) . . . . ?
C32_1 C31_1 C36_1 C37_1 73.6(17) . . . . ?
C30_1 C31_1 C36_1 C38_1 127.9(15) . . . . ?
C32_1 C31_1 C36_1 C38_1 -54.4(17) . . . . ?
C30_1 C35_1 C39_1 C41_1 152.1(13) . . . . ?
C34_1 C35_1 C39_1 C41_1 -27.2(18) . . . . ?
C30_1 C35_1 C39_1 C40_1 -83.4(15) . . . . ?
C34_1 C35_1 C39_1 C40_1 97.3(14) . . . . ?
C29_1 N4_1 C42_1 C43_1 -91.8(14) . . . . ?
C28_1 N4_1 C42_1 C43_1 82.5(14) . . . . ?
C29_1 N4_1 C42_1 C47_1 84.2(14) . . . . ?
C28_1 N4_1 C42_1 C47_1 -101.4(13) . . . . ?
C47_1 C42_1 C43_1 C44_1 -4.0(17) . . . . ?
N4_1 C42_1 C43_1 C44_1 171.9(10) . . . . ?
C47_1 C42_1 C43_1 C48_1 -179.1(11) . . . . ?
N4_1 C42_1 C43_1 C48_1 -3.3(17) . . . . ?
C42_1 C43_1 C44_1 C45_1 -1.1(17) . . . . ?
C48_1 C43_1 C44_1 C45_1 174.1(12) . . . . ?
C43_1 C44_1 C45_1 C46_1 3.6(19) . . . . ?
C44_1 C45_1 C46_1 C47_1 -1.0(19) . . . . ?
C45_1 C46_1 C47_1 C42_1 -3.8(17) . . . . ?
C45_1 C46_1 C47_1 C51_1 179.6(12) . . . . ?
C43_1 C42_1 C47_1 C46_1 6.3(17) . . . . ?
N4_1 C42_1 C47_1 C46_1 -169.5(10) . . . . ?
C43_1 C42_1 C47_1 C51_1 -177.0(12) . . . . ?
N4_1 C42_1 C47_1 C51_1 7.1(17) . . . . ?
C42_1 C43_1 C48_1 C49_1 -137.4(13) . . . . ?
C44_1 C43_1 C48_1 C49_1 47.6(17) . . . . ?
C42_1 C43_1 C48_1 C50_1 99.1(14) . . . . ?
C44_1 C43_1 C48_1 C50_1 -75.8(16) . . . . ?
C46_1 C47_1 C51_1 C52_1 -75.9(18) . . . . ?
C42_1 C47_1 C51_1 C52_1 107.7(17) . . . . ?
C46_1 C47_1 C51_1 C53_1 54(2) . . . . ?
C42_1 C47_1 C51_1 C53_1 -122.9(19) . . . . ?
C25_2 C1_2 C2_2 C3_2 -1.5(19) . . . . ?
C1_2 C2_2 C3_2 C4_2 2.5(19) . . . . ?
C1_2 C2_2 C3_2 C26_2 -178.7(12) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.2(18) . . . . ?
C26_2 C3_2 C4_2 C5_2 -177.6(11) . . . . ?
C2_2 C3_2 C4_2 C6_2 175.9(12) . . . . ?
C26_2 C3_2 C4_2 C6_2 -2.8(18) . . . . ?
C6_2 C4_2 C5_2 C25_2 179.3(11) . . . . ?
C3_2 C4_2 C5_2 C25_2 -5.9(18) . . . . ?
C6_2 C4_2 C5_2 C9_2 -4.5(17) . . . . ?
C3_2 C4_2 C5_2 C9_2 170.3(11) . . . . ?
C5_2 C4_2 C6_2 C7_2 -2.6(18) . . . . ?
C3_2 C4_2 C6_2 C7_2 -177.5(11) . . . . ?
C5_2 C4_2 C6_2 C27_2 -178.6(11) . . . . ?
C3_2 C4_2 C6_2 C27_2 6.5(18) . . . . ?
C4_2 C6_2 C7_2 C8_2 6.7(18) . . . . ?
C27_2 C6_2 C7_2 C8_2 -177.2(11) . . . . ?
C6_2 C7_2 C8_2 C9_2 -3.7(18) . . . . ?
C7_2 C8_2 C9_2 C10_2 174.1(11) . . . . ?
C7_2 C8_2 C9_2 C5_2 -3.2(17) . . . . ?
C4_2 C5_2 C9_2 C8_2 7.4(17) . . . . ?
C25_2 C5_2 C9_2 C8_2 -176.5(11) . . . . ?
C4_2 C5_2 C9_2 C10_2 -170.2(11) . . . . ?
C25_2 C5_2 C9_2 C10_2 6.0(16) . . . . ?
C12_2 N1_2 C10_2 C11_2 2.3(16) . . . . ?
C12_2 N1_2 C10_2 C9_2 -178.9(10) . . . . ?
C8_2 C9_2 C10_2 N1_2 -8.9(17) . . . . ?
C5_2 C9_2 C10_2 N1_2 168.5(10) . . . . ?
C8_2 C9_2 C10_2 C11_2 169.9(12) . . . . ?
C5_2 C9_2 C10_2 C11_2 -12.7(16) . . . . ?
N1_2 C10_2 C11_2 C14_2 0.7(17) . . . . ?
C9_2 C10_2 C11_2 C14_2 -178.1(10) . . . . ?
N1_2 C10_2 C11_2 N2_2 179.8(10) . . . . ?
C9_2 C10_2 C11_2 N2_2 1.0(17) . . . . ?
C25_2 N2_2 C11_2 C10_2 17.7(16) . . . . ?
C24_2 N2_2 C11_2 C10_2 -159.2(10) . . . . ?
C25_2 N2_2 C11_2 C14_2 -163.2(10) . . . . ?
C24_2 N2_2 C11_2 C14_2 19.9(16) . . . . ?
C10_2 N1_2 C12_2 C13_2 -3.1(16) . . . . ?
N1_2 C12_2 C13_2 C14_2 0.9(18) . . . . ?
C12_2 C13_2 C14_2 C11_2 2.0(17) . . . . ?
C12_2 C13_2 C14_2 C15_2 179.6(11) . . . . ?
C10_2 C11_2 C14_2 C13_2 -2.8(17) . . . . ?
N2_2 C11_2 C14_2 C13_2 178.1(10) . . . . ?
C10_2 C11_2 C14_2 C15_2 179.6(11) . . . . ?
N2_2 C11_2 C14_2 C15_2 0.5(17) . . . . ?
C13_2 C14_2 C15_2 C17_2 -5.7(19) . . . . ?
C11_2 C14_2 C15_2 C17_2 171.8(12) . . . . ?
C13_2 C14_2 C15_2 C16_2 168.6(11) . . . . ?
C11_2 C14_2 C15_2 C16_2 -13.9(17) . . . . ?
C17_2 C15_2 C16_2 C24_2 -177.8(11) . . . . ?
C14_2 C15_2 C16_2 C24_2 7.5(17) . . . . ?
C17_2 C15_2 C16_2 C20_2 5.4(18) . . . . ?
C14_2 C15_2 C16_2 C20_2 -169.2(10) . . . . ?
C16_2 C15_2 C17_2 C18_2 -1.4(19) . . . . ?
C14_2 C15_2 C17_2 C18_2 172.8(12) . . . . ?
C15_2 C17_2 C18_2 C19_2 -2(2) . . . . ?
C17_2 C18_2 C19_2 C20_2 1.8(18) . . . . ?
C17_2 C18_2 C19_2 C28_2 -175.8(12) . . . . ?
C18_2 C19_2 C20_2 C21_2 -175.4(12) . . . . ?
C28_2 C19_2 C20_2 C21_2 2.2(17) . . . . ?
C18_2 C19_2 C20_2 C16_2 2.2(17) . . . . ?
C28_2 C19_2 C20_2 C16_2 179.8(11) . . . . ?
C15_2 C16_2 C20_2 C19_2 -5.9(17) . . . . ?
C24_2 C16_2 C20_2 C19_2 177.3(11) . . . . ?
C15_2 C16_2 C20_2 C21_2 171.7(11) . . . . ?
C24_2 C16_2 C20_2 C21_2 -5.1(16) . . . . ?
C19_2 C20_2 C21_2 C22_2 175.9(11) . . . . ?
C16_2 C20_2 C21_2 C22_2 -1.6(17) . . . . ?
C19_2 C20_2 C21_2 C29_2 -3.9(17) . . . . ?
C16_2 C20_2 C21_2 C29_2 178.5(11) . . . . ?
C20_2 C21_2 C22_2 C23_2 3.9(18) . . . . ?
C29_2 C21_2 C22_2 C23_2 -176.2(12) . . . . ?
C21_2 C22_2 C23_2 C24_2 0.8(19) . . . . ?
C22_2 C23_2 C24_2 N2_2 173.2(11) . . . . ?
C22_2 C23_2 C24_2 C16_2 -7.8(18) . . . . ?
C25_2 N2_2 C24_2 C23_2 -23.7(17) . . . . ?
C11_2 N2_2 C24_2 C23_2 153.0(12) . . . . ?
C25_2 N2_2 C24_2 C16_2 157.2(11) . . . . ?
C11_2 N2_2 C24_2 C16_2 -26.0(15) . . . . ?
C15_2 C16_2 C24_2 C23_2 -167.0(12) . . . . ?
C20_2 C16_2 C24_2 C23_2 9.7(17) . . . . ?
C15_2 C16_2 C24_2 N2_2 12.0(16) . . . . ?
C20_2 C16_2 C24_2 N2_2 -171.2(10) . . . . ?
C24_2 N2_2 C25_2 C1_2 -25.7(17) . . . . ?
C11_2 N2_2 C25_2 C1_2 157.5(11) . . . . ?
C24_2 N2_2 C25_2 C5_2 152.3(11) . . . . ?
C11_2 N2_2 C25_2 C5_2 -24.5(16) . . . . ?
C2_2 C1_2 C25_2 N2_2 174.8(11) . . . . ?
C2_2 C1_2 C25_2 C5_2 -3.3(18) . . . . ?
C4_2 C5_2 C25_2 N2_2 -171.3(11) . . . . ?
C9_2 C5_2 C25_2 N2_2 12.5(17) . . . . ?
C4_2 C5_2 C25_2 C1_2 6.8(17) . . . . ?
C9_2 C5_2 C25_2 C1_2 -169.4(11) . . . . ?
C27_2 N3_2 C26_2 O1_2 -177.0(12) . . . . ?
C30_2 N3_2 C26_2 O1_2 -0.6(17) . . . . ?
C27_2 N3_2 C26_2 C3_2 -0.5(18) . . . . ?
C30_2 N3_2 C26_2 C3_2 175.8(11) . . . . ?
C2_2 C3_2 C26_2 O1_2 -2.7(19) . . . . ?
C4_2 C3_2 C26_2 O1_2 176.1(12) . . . . ?
C2_2 C3_2 C26_2 N3_2 -178.9(11) . . . . ?
C4_2 C3_2 C26_2 N3_2 -0.2(17) . . . . ?
C26_2 N3_2 C27_2 O2_2 179.2(12) . . . . ?
C30_2 N3_2 C27_2 O2_2 2.8(17) . . . . ?
C26_2 N3_2 C27_2 C6_2 3.9(17) . . . . ?
C30_2 N3_2 C27_2 C6_2 -172.5(11) . . . . ?
C7_2 C6_2 C27_2 O2_2 2.0(19) . . . . ?
C4_2 C6_2 C27_2 O2_2 178.1(12) . . . . ?
C7_2 C6_2 C27_2 N3_2 177.1(11) . . . . ?
C4_2 C6_2 C27_2 N3_2 -6.9(17) . . . . ?
C29_2 N4_2 C28_2 O3_2 -179.8(12) . . . . ?
C42_2 N4_2 C28_2 O3_2 1.6(18) . . . . ?
C29_2 N4_2 C28_2 C19_2 3.7(17) . . . . ?
C42_2 N4_2 C28_2 C19_2 -174.8(11) . . . . ?
C18_2 C19_2 C28_2 O3_2 -0.6(19) . . . . ?
C20_2 C19_2 C28_2 O3_2 -178.2(12) . . . . ?
C18_2 C19_2 C28_2 N4_2 175.7(11) . . . . ?
C20_2 C19_2 C28_2 N4_2 -1.9(16) . . . . ?
C42_2 N4_2 C29_2 O4_2 -1.8(19) . . . . ?
C28_2 N4_2 C29_2 O4_2 179.6(12) . . . . ?
C42_2 N4_2 C29_2 C21_2 172.9(12) . . . . ?
C28_2 N4_2 C29_2 C21_2 -5.7(19) . . . . ?
C22_2 C21_2 C29_2 O4_2 0(2) . . . . ?
C20_2 C21_2 C29_2 O4_2 -180.0(13) . . . . ?
C22_2 C21_2 C29_2 N4_2 -174.3(12) . . . . ?
C20_2 C21_2 C29_2 N4_2 5.5(19) . . . . ?
C26_2 N3_2 C30_2 C35_2 -75.8(14) . . . . ?
C27_2 N3_2 C30_2 C35_2 100.9(13) . . . . ?
C26_2 N3_2 C30_2 C31_2 101.6(13) . . . . ?
C27_2 N3_2 C30_2 C31_2 -81.7(14) . . . . ?
C35_2 C30_2 C31_2 C32_2 -0.6(18) . . . . ?
N3_2 C30_2 C31_2 C32_2 -177.9(10) . . . . ?
C35_2 C30_2 C31_2 C36_2 177.2(11) . . . . ?
N3_2 C30_2 C31_2 C36_2 0.0(17) . . . . ?
C30_2 C31_2 C32_2 C33_2 -0.6(18) . . . . ?
C36_2 C31_2 C32_2 C33_2 -178.4(12) . . . . ?
C31_2 C32_2 C33_2 C34_2 0(2) . . . . ?
C32_2 C33_2 C34_2 C35_2 1(2) . . . . ?
C31_2 C30_2 C35_2 C34_2 2.0(18) . . . . ?
N3_2 C30_2 C35_2 C34_2 179.3(10) . . . . ?
C31_2 C30_2 C35_2 C39_2 177.8(11) . . . . ?
N3_2 C30_2 C35_2 C39_2 -4.9(17) . . . . ?
C33_2 C34_2 C35_2 C30_2 -2.3(18) . . . . ?
C33_2 C34_2 C35_2 C39_2 -178.3(11) . . . . ?
C30_2 C31_2 C36_2 C38_2 148.9(12) . . . . ?
C32_2 C31_2 C36_2 C38_2 -33.4(17) . . . . ?
C30_2 C31_2 C36_2 C37_2 -87.4(15) . . . . ?
C32_2 C31_2 C36_2 C37_2 90.3(15) . . . . ?
C30_2 C35_2 C39_2 C40_2 139.0(15) . . . . ?
C34_2 C35_2 C39_2 C40_2 -45.2(18) . . . . ?
C30_2 C35_2 C39_2 C41_2 -92.4(15) . . . . ?
C34_2 C35_2 C39_2 C41_2 83.4(15) . . . . ?
C29_2 N4_2 C42_2 C43_2 -93.6(15) . . . . ?
C28_2 N4_2 C42_2 C43_2 85.1(15) . . . . ?
C29_2 N4_2 C42_2 C47_2 82.7(15) . . . . ?
C28_2 N4_2 C42_2 C47_2 -98.7(13) . . . . ?
C47_2 C42_2 C43_2 C44_2 -4(2) . . . . ?
N4_2 C42_2 C43_2 C44_2 172.3(12) . . . . ?
C47_2 C42_2 C43_2 C48_2 178.2(12) . . . . ?
N4_2 C42_2 C43_2 C48_2 -6(2) . . . . ?
C42_2 C43_2 C44_2 C45_2 2(2) . . . . ?
C48_2 C43_2 C44_2 C45_2 179.8(13) . . . . ?
C43_2 C44_2 C45_2 C46_2 -1(2) . . . . ?
C44_2 C45_2 C46_2 C47_2 3(2) . . . . ?
C43_2 C42_2 C47_2 C46_2 4.9(19) . . . . ?
N4_2 C42_2 C47_2 C46_2 -171.0(11) . . . . ?
C43_2 C42_2 C47_2 C51_2 -178.9(13) . . . . ?
N4_2 C42_2 C47_2 C51_2 5.2(18) . . . . ?
C45_2 C46_2 C47_2 C42_2 -4.2(18) . . . . ?
C45_2 C46_2 C47_2 C51_2 179.4(12) . . . . ?
C42_2 C43_2 C48_2 C49_2 -118.7(17) . . . . ?
C44_2 C43_2 C48_2 C49_2 63.2(18) . . . . ?
C42_2 C43_2 C48_2 C50_2 115.9(17) . . . . ?
C44_2 C43_2 C48_2 C50_2 -62(2) . . . . ?
C42_2 C47_2 C51_2 C52_2 -113.8(15) . . . . ?
C46_2 C47_2 C51_2 C52_2 62.3(17) . . . . ?
C42_2 C47_2 C51_2 C53_2 121.3(14) . . . . ?
C46_2 C47_2 C51_2 C53_2 -62.6(15) . . . . ?
C7_3 C2_3 C3_3 C4_3 1(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 -179.0(14) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 0(2) . . . . ?
C4_3 C5_3 C6_3 C7_3 1(2) . . . . ?
C3_3 C2_3 C7_3 C6_3 0(2) . . . . ?
C1_3 C2_3 C7_3 C6_3 -179.9(12) . . . . ?
C5_3 C6_3 C7_3 C2_3 -1(2) . . . . ?
C7_4 C2_4 C3_4 C4_4 3(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 178.8(13) . . . . ?
C2_4 C3_4 C4_4 C5_4 -3(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 1(2) . . . . ?
C4_4 C5_4 C6_4 C7_4 0(2) . . . . ?
C5_4 C6_4 C7_4 C2_4 1(2) . . . . ?
C3_4 C2_4 C7_4 C6_4 -2(2) . . . . ?
C1_4 C2_4 C7_4 C6_4 -177.8(14) . . . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.161



####################################################################### 
# 
# 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_TXQ-01-127-4helicene_a
_database_code_depnum_ccdc_archive 'CCDC 2190563'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_TXQ-01-127-4helicene_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.902 Why?
RESPONSE: X-ray diffraction measurement was conducted at synchrotron beamline
P11@DESY. The data were collected by a 360 degree scan, which caused 
low completeness of diffraction.
;
_vrf_PLAT084_TXQ-01-127-4helicene_a 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.54 Report
RESPONSE: The high wR2 value of this crystal structure is due to high thermal
factor of the co-crystal and disorder in the solvent accesible voids.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H45 N3 O4, C18 H12, C7 H8'
_chemical_formula_sum            'C79 H65 N3 O4'
_chemical_formula_weight         1120.34

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                   8.202(9)
_cell_length_b                   14.428(5)
_cell_length_c                   24.669(10)
_cell_angle_alpha                90.012(4)
_cell_angle_beta                 85.889(11)
_cell_angle_gamma                90.023(14)
_cell_volume                     2912(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9534
_cell_measurement_theta_min      1.231
_cell_measurement_theta_max      28.045

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.997
_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            51217
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.231
_diffrn_reflns_theta_max         28.045
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.661
_diffrn_measured_fraction_theta_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.661
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.661
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             14090
_reflns_number_gt                8395
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.2292P)²+8.8900P] 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         14090
_refine_ls_number_parameters     823
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.2304
_refine_ls_R_factor_gt           0.1799
_refine_ls_wR_factor_ref         0.5420
_refine_ls_wR_factor_gt          0.5023
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.036
_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
O1_1 O 0.2742(11) 0.1074(4) 0.3932(2) 0.134(3) Uani 1 1 d . . . . .
O2_1 O 0.2346(7) 0.3635(3) 0.50125(18) 0.0838(16) Uani 1 1 d . . . . .
O3_1 O 1.2647(7) 0.3632(3) -0.00163(18) 0.0818(15) Uani 1 1 d . . . . .
O4_1 O 1.2252(11) 0.1078(4) 0.1066(2) 0.129(3) Uani 1 1 d . . . . .
N1_1 N 0.7492(8) 0.3835(3) 0.24985(19) 0.0668(14) Uani 1 1 d . . . . .
N2_1 N 0.2701(10) 0.2328(4) 0.4497(2) 0.095(2) Uani 1 1 d . . . . .
N3_1 N 1.2308(10) 0.2329(4) 0.0501(2) 0.094(2) Uani 1 1 d . . . . .
C1_1 C 0.5856(14) 0.2458(4) 0.2748(3) 0.103(3) Uani 1 1 d . . . . .
H1_1 H 0.624117 0.215889 0.242080 0.124 Uiso 1 1 calc R U . . .
C2_1 C 0.4790(16) 0.1992(5) 0.3121(3) 0.120(4) Uani 1 1 d . . . . .
H2_1 H 0.443619 0.138532 0.303677 0.144 Uiso 1 1 calc R U . . .
C3_1 C 0.4232(13) 0.2394(5) 0.3611(3) 0.097(3) Uani 1 1 d . . . . .
C4_1 C 0.4637(11) 0.3325(4) 0.3712(2) 0.079(2) Uani 1 1 d . . . . .
C5_1 C 0.5679(9) 0.3828(4) 0.3322(2) 0.0672(17) Uani 1 1 d . . . . .
C6_1 C 0.4022(9) 0.3780(4) 0.4187(2) 0.0690(17) Uani 1 1 d . . . . .
C7_1 C 0.4357(8) 0.4704(4) 0.4268(2) 0.0624(15) Uani 1 1 d . . . . .
H7_1 H 0.394498 0.500025 0.459393 0.075 Uiso 1 1 calc R U . . .
C8_1 C 0.5294(7) 0.5207(4) 0.3877(2) 0.0590(14) Uani 1 1 d . . . . .
H8_1 H 0.551408 0.584307 0.393974 0.071 Uiso 1 1 calc R U . . .
C9_1 C 0.5914(8) 0.4791(4) 0.3396(2) 0.0579(13) Uani 1 1 d . . . . .
C10_1 C 0.6727(6) 0.5304(4) 0.2941(2) 0.0512(12) Uani 1 1 d . . . . .
C11_1 C 0.7492(7) 0.4813(3) 0.2499(2) 0.0515(12) Uani 1 1 d . . . . .
C12_1 C 0.6727(6) 0.6269(3) 0.2931(2) 0.0509(12) Uani 1 1 d . . . . .
H12_1 H 0.619212 0.660242 0.322414 0.061 Uiso 1 1 calc R U . . .
C13_1 C 0.7495(7) 0.6748(4) 0.2498(2) 0.0561(13) Uani 1 1 d . . . . .
H13_1 H 0.749043 0.740643 0.249603 0.067 Uiso 1 1 calc R U . . .
C14_1 C 0.8270(7) 0.6265(4) 0.2068(2) 0.0534(12) Uani 1 1 d . . . . .
H14_1 H 0.881197 0.659774 0.177621 0.064 Uiso 1 1 calc R U . . .
C15_1 C 0.8269(7) 0.5300(4) 0.2056(2) 0.0533(12) Uani 1 1 d . . . . .
C16_1 C 0.9092(8) 0.4789(4) 0.1601(2) 0.0576(13) Uani 1 1 d . . . . .
C17_1 C 0.9330(9) 0.3827(4) 0.1679(2) 0.0674(17) Uani 1 1 d . . . . .
C18_1 C 0.9717(7) 0.5209(4) 0.1123(2) 0.0571(13) Uani 1 1 d . . . . .
H18_1 H 0.950369 0.584607 0.106290 0.068 Uiso 1 1 calc R U . . .
C19_1 C 1.0651(8) 0.4706(4) 0.0732(2) 0.0623(15) Uani 1 1 d . . . . .
H19_1 H 1.107259 0.500448 0.040911 0.075 Uiso 1 1 calc R U . . .
C20_1 C 1.0970(9) 0.3778(4) 0.0809(2) 0.0659(16) Uani 1 1 d . . . . .
C21_1 C 1.0353(11) 0.3321(4) 0.1288(2) 0.079(2) Uani 1 1 d . . . . .
C22_1 C 1.0743(13) 0.2390(5) 0.1387(3) 0.098(3) Uani 1 1 d . . . . .
C23_1 C 1.0173(16) 0.1988(5) 0.1874(3) 0.118(4) Uani 1 1 d . . . . .
H23_1 H 1.048415 0.137045 0.195005 0.142 Uiso 1 1 calc R U . . .
C24_1 C 0.9168(14) 0.2459(4) 0.2251(3) 0.105(3) Uani 1 1 d . . . . .
H24_1 H 0.882725 0.216762 0.258548 0.126 Uiso 1 1 calc R U . . .
C25_1 C 0.8644(12) 0.3357(4) 0.2148(2) 0.084(2) Uani 1 1 d . . . . .
C26_1 C 0.6361(11) 0.3357(4) 0.2853(2) 0.079(2) Uani 1 1 d . . . . .
C27_1 C 0.3171(15) 0.1868(5) 0.4009(3) 0.111(4) Uani 1 1 d . . . . .
C28_1 C 0.2965(11) 0.3271(5) 0.4598(3) 0.082(2) Uani 1 1 d . . . . .
C29_1 C 1.2026(11) 0.3271(5) 0.0398(3) 0.081(2) Uani 1 1 d . . . . .
C30_1 C 1.1807(15) 0.1865(5) 0.0991(3) 0.109(4) Uani 1 1 d . . . . .
C31_1 C 0.1551(15) 0.1828(5) 0.4877(3) 0.103(3) Uani 1 1 d . . . . .
C32_1 C 0.2166(15) 0.1309(5) 0.5294(3) 0.108(4) Uani 1 1 d . . . . .
C33_1 C 0.1007(16) 0.0801(6) 0.5626(3) 0.114(4) Uani 1 1 d . . . . .
H33_1 H 0.136980 0.045964 0.592410 0.137 Uiso 1 1 calc R U . . .
C34_1 C -0.0610(16) 0.0786(6) 0.5535(3) 0.120(4) Uani 1 1 d . . . . .
H34_1 H -0.134550 0.040204 0.574830 0.143 Uiso 1 1 calc R U . . .
C35_1 C -0.1166(14) 0.1328(6) 0.5132(3) 0.111(4) Uani 1 1 d . . . . .
H35_1 H -0.230508 0.134308 0.508471 0.134 Uiso 1 1 calc R U . . .
C36_1 C -0.0098(15) 0.1866(6) 0.4785(3) 0.106(3) Uani 1 1 d . . . . .
C37_1 C 0.3969(15) 0.1323(5) 0.5413(3) 0.105(3) Uani 1 1 d . . . . .
H37_1 H 0.462230 0.141556 0.505956 0.126 Uiso 1 1 calc R U . . .
C38_1 C 0.4524(15) 0.0427(5) 0.5653(3) 0.115(4) Uani 1 1 d . . . . .
H38A_1 H 0.416602 -0.009437 0.543662 0.173 Uiso 1 1 calc R U . . .
H38B_1 H 0.404925 0.036846 0.602773 0.173 Uiso 1 1 calc R U . . .
H38C_1 H 0.571954 0.042413 0.565181 0.173 Uiso 1 1 calc R U . . .
C39_1 C 0.4346(13) 0.2145(5) 0.5786(3) 0.100(3) Uani 1 1 d . . . . .
H39A_1 H 0.553284 0.221697 0.579264 0.151 Uiso 1 1 calc R U . . .
H39B_1 H 0.386987 0.202456 0.615488 0.151 Uiso 1 1 calc R U . . .
H39C_1 H 0.387614 0.271364 0.564648 0.151 Uiso 1 1 calc R U . . .
C40_1 C -0.0783(15) 0.2474(7) 0.4357(3) 0.116(4) Uani 1 1 d . . . . .
H40_1 H 0.015909 0.281191 0.416764 0.139 Uiso 1 1 calc R U . . .
C41_1 C -0.1585(19) 0.1891(8) 0.3924(4) 0.153(6) Uani 1 1 d . . . . .
H41A_1 H -0.173815 0.227627 0.360409 0.229 Uiso 1 1 calc R U . . .
H41B_1 H -0.264823 0.166225 0.407389 0.229 Uiso 1 1 calc R U . . .
H41C_1 H -0.087802 0.136431 0.381772 0.229 Uiso 1 1 calc R U . . .
C42_1 C -0.1955(13) 0.3203(8) 0.4607(3) 0.115(4) Uani 1 1 d . . . . .
H42A_1 H -0.230614 0.361213 0.432031 0.173 Uiso 1 1 calc R U . . .
H42B_1 H -0.140027 0.356931 0.487313 0.173 Uiso 1 1 calc R U . . .
H42C_1 H -0.291153 0.289602 0.478762 0.173 Uiso 1 1 calc R U . . .
C43_1 C 1.3451(15) 0.1829(5) 0.0120(3) 0.106(4) Uani 1 1 d . . . . .
C44_1 C 1.5127(15) 0.1868(6) 0.0211(3) 0.108(4) Uani 1 1 d . . . . .
C45_1 C 1.6164(14) 0.1330(6) -0.0133(3) 0.112(4) Uani 1 1 d . . . . .
H45_1 H 1.730383 0.133823 -0.008708 0.134 Uiso 1 1 calc R U . . .
C46_1 C 1.5591(17) 0.0787(6) -0.0537(3) 0.122(4) Uani 1 1 d . . . . .
H46_1 H 1.632103 0.040157 -0.075167 0.147 Uiso 1 1 calc R U . . .
C47_1 C 1.3970(14) 0.0806(6) -0.0629(3) 0.105(3) Uani 1 1 d . . . . .
H47_1 H 1.360300 0.047152 -0.092943 0.126 Uiso 1 1 calc R U . . .
C48_1 C 1.2832(15) 0.1303(5) -0.0294(3) 0.105(3) Uani 1 1 d . . . . .
C49_1 C 1.5795(14) 0.2477(6) 0.0645(3) 0.112(4) Uani 1 1 d . . . . .
H49_1 H 1.484735 0.281081 0.083326 0.135 Uiso 1 1 calc R U . . .
C50_1 C 1.6935(13) 0.3199(8) 0.0390(4) 0.116(4) Uani 1 1 d . . . . .
H50A_1 H 1.792083 0.289624 0.022639 0.173 Uiso 1 1 calc R U . . .
H50B_1 H 1.723717 0.363726 0.066884 0.173 Uiso 1 1 calc R U . . .
H50C_1 H 1.638752 0.353166 0.010800 0.173 Uiso 1 1 calc R U . . .
C51_1 C 1.6567(18) 0.1886(8) 0.1068(4) 0.144(5) Uani 1 1 d . . . . .
H51A_1 H 1.580423 0.139429 0.119267 0.217 Uiso 1 1 calc R U . . .
H51B_1 H 1.681494 0.227456 0.137742 0.217 Uiso 1 1 calc R U . . .
H51C_1 H 1.757806 0.160755 0.090690 0.217 Uiso 1 1 calc R U . . .
C52_1 C 1.1031(14) 0.1324(5) -0.0412(3) 0.098(3) Uani 1 1 d . . . . .
H52_1 H 1.037810 0.142117 -0.005864 0.118 Uiso 1 1 calc R U . . .
C53_1 C 1.0447(15) 0.0429(5) -0.0656(3) 0.118(4) Uani 1 1 d . . . . .
H53A_1 H 0.925190 0.043621 -0.065431 0.177 Uiso 1 1 calc R U . . .
H53B_1 H 1.079165 -0.009711 -0.044070 0.177 Uiso 1 1 calc R U . . .
H53C_1 H 1.092019 0.036990 -0.103059 0.177 Uiso 1 1 calc R U . . .
C54_1 C 1.0661(13) 0.2142(5) -0.0788(3) 0.101(3) Uani 1 1 d . . . . .
H54A_1 H 1.118229 0.203018 -0.115227 0.151 Uiso 1 1 calc R U . . .
H54B_1 H 1.109007 0.271652 -0.064130 0.151 Uiso 1 1 calc R U . . .
H54C_1 H 0.947676 0.219771 -0.080944 0.151 Uiso 1 1 calc R U . . .
C1_2 C 0.2100(9) 0.6833(5) 0.3102(3) 0.0730(18) Uani 1 1 d . . . . .
H1_2 H 0.282521 0.718359 0.286480 0.088 Uiso 1 1 calc R U . . .
C2_2 C 0.1370(12) 0.7259(7) 0.3556(3) 0.109(3) Uani 1 1 d . . . . .
H2_2 H 0.161685 0.788834 0.362758 0.130 Uiso 1 1 calc R U . . .
C3_2 C 0.0270(12) 0.6778(9) 0.3915(3) 0.115(4) Uani 1 1 d . . . . .
H3_2 H -0.030291 0.708987 0.421011 0.139 Uiso 1 1 calc R U . . .
C4_2 C 0.0040(10) 0.5863(8) 0.3834(4) 0.103(3) Uani 1 1 d . . . . .
H4_2 H -0.063665 0.552293 0.409123 0.123 Uiso 1 1 calc R U . . .
C5_2 C 0.0776(8) 0.5400(6) 0.3377(4) 0.090(3) Uani 1 1 d . . . . .
C6_2 C 0.0686(9) 0.4420(7) 0.3327(6) 0.148(6) Uani 1 1 d . . . . .
H6_2 H -0.000082 0.407512 0.357960 0.177 Uiso 1 1 calc R U . . .
C7_2 C 0.1588(11) 0.3966(6) 0.2915(8) 0.178(8) Uani 1 1 d . . . . .
H7_2 H 0.160444 0.330732 0.290830 0.214 Uiso 1 1 calc R U . . .
C8_2 C 0.2477(7) 0.4463(5) 0.2507(6) 0.124(4) Uani 1 1 d . . . . .
C9_2 C 0.3455(9) 0.3972(6) 0.2079(8) 0.177(8) Uani 1 1 d . . . . .
H9_2 H 0.348330 0.331378 0.208626 0.213 Uiso 1 1 calc R U . . .
C10_2 C 0.4316(10) 0.4423(7) 0.1675(6) 0.146(6) Uani 1 1 d . . . . .
H10_2 H 0.500831 0.408185 0.142242 0.176 Uiso 1 1 calc R U . . .
C11_2 C 0.4203(9) 0.5397(6) 0.1622(4) 0.093(3) Uani 1 1 d . . . . .
C12_2 C 0.4968(9) 0.5869(8) 0.1162(4) 0.104(3) Uani 1 1 d . . . . .
H12_2 H 0.565712 0.553333 0.090573 0.124 Uiso 1 1 calc R U . . .
C13_2 C 0.4728(11) 0.6778(9) 0.1087(3) 0.112(4) Uani 1 1 d . . . . .
H13_2 H 0.530177 0.709278 0.079364 0.135 Uiso 1 1 calc R U . . .
C14_2 C 0.3631(11) 0.7260(7) 0.1442(3) 0.108(3) Uani 1 1 d . . . . .
H14_2 H 0.337794 0.788799 0.136901 0.129 Uiso 1 1 calc R U . . .
C15_2 C 0.2916(9) 0.6833(5) 0.1895(3) 0.0743(18) Uani 1 1 d . . . . .
H15_2 H 0.218736 0.717935 0.213347 0.089 Uiso 1 1 calc R U . . .
C16_2 C 0.3220(8) 0.5911(5) 0.2017(3) 0.0700(17) Uani 1 1 d . . . . .
C17_2 C 0.2485(8) 0.5437(4) 0.2501(3) 0.0728(18) Uani 1 1 d . . . . .
C18_2 C 0.1814(8) 0.5907(5) 0.2978(3) 0.0683(16) Uani 1 1 d . . . . .
C1_101 C 0.765(3) 0.048(3) 0.7509(17) 0.250(12) Uani 0.463(9) 1 d D U P A 1
H1A_101 H 0.726696 0.087706 0.781393 0.375 Uiso 0.463(9) 1 calc R U P A 1
H1B_101 H 0.733213 0.075199 0.716814 0.375 Uiso 0.463(9) 1 calc R U P A 1
H1C_101 H 0.716796 -0.013735 0.755581 0.375 Uiso 0.463(9) 1 calc R U P A 1
C2_101 C 0.949(2) 0.0404(12) 0.7490(8) 0.153(8) Uani 0.463(9) 1 d DG . P A 1
C3_101 C 1.028(3) -0.0131(12) 0.7084(6) 0.175(10) Uani 0.463(9) 1 d DG . P A 1
H3_101 H 0.967085 -0.043812 0.682549 0.211 Uiso 0.463(9) 1 calc R U P A 1
C4_101 C 1.198(3) -0.0217(12) 0.7057(7) 0.169(11) Uani 0.463(9) 1 d DG . P A 1
H4_101 H 1.251887 -0.058287 0.677977 0.203 Uiso 0.463(9) 1 calc R U P A 1
C5_101 C 1.287(2) 0.0232(15) 0.7436(9) 0.175(12) Uani 0.463(9) 1 d DG . P A 1
H5_101 H 1.402757 0.017367 0.741756 0.210 Uiso 0.463(9) 1 calc R U P A 1
C6_101 C 1.208(3) 0.0768(13) 0.7842(7) 0.151(8) Uani 0.463(9) 1 d DG . P A 1
H6_101 H 1.268827 0.107496 0.810109 0.181 Uiso 0.463(9) 1 calc R U P A 1
C7_101 C 1.038(3) 0.0854(10) 0.7869(7) 0.146(8) Uani 0.463(9) 1 d DG . P A 1
H7_101 H 0.984025 0.121972 0.814682 0.175 Uiso 0.463(9) 1 calc R U P A 1
C1_102 C 0.746(3) 0.045(2) 0.7474(16) 0.253(12) Uani 0.537(9) 1 d D U P A 2
H1A_102 H 0.787097 0.007747 0.776830 0.380 Uiso 0.537(9) 1 calc R U P A 2
H1B_102 H 0.790054 0.020381 0.712318 0.380 Uiso 0.537(9) 1 calc R U P A 2
H1C_102 H 0.779193 0.109358 0.751153 0.380 Uiso 0.537(9) 1 calc R U P A 2
C2_102 C 0.562(2) 0.0390(12) 0.7505(8) 0.173(9) Uani 0.537(9) 1 d DG . P A 2
C3_102 C 0.475(3) 0.0860(10) 0.7128(7) 0.171(9) Uani 0.537(9) 1 d DG . P A 2
H3_102 H 0.531053 0.122121 0.685239 0.205 Uiso 0.537(9) 1 calc R U P A 2
C4_102 C 0.305(3) 0.0800(12) 0.7155(7) 0.168(9) Uani 0.537(9) 1 d DG . P A 2
H4_102 H 0.245645 0.112116 0.689730 0.202 Uiso 0.537(9) 1 calc R U P A 2
C5_102 C 0.223(2) 0.0271(14) 0.7558(8) 0.182(10) Uani 0.537(9) 1 d DG . P A 2
H5_102 H 0.107202 0.023070 0.757666 0.218 Uiso 0.537(9) 1 calc R U P A 2
C6_102 C 0.310(3) -0.0198(12) 0.7935(6) 0.187(11) Uani 0.537(9) 1 d DG . P A 2
H6_102 H 0.254165 -0.055971 0.821112 0.224 Uiso 0.537(9) 1 calc R U P A 2
C7_102 C 0.480(3) -0.0139(11) 0.7909(6) 0.189(10) Uani 0.537(9) 1 d DG . P A 2
H7_102 H 0.539574 -0.045967 0.816623 0.226 Uiso 0.537(9) 1 calc R U P A 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 C27_1 1.216(8) . ?
O2_1 C28_1 1.227(8) . ?
O3_1 C29_1 1.226(8) . ?
O4_1 C30_1 1.211(8) . ?
N1_1 C26_1 1.409(8) . ?
N1_1 C11_1 1.410(7) . ?
N1_1 C25_1 1.414(8) . ?
N2_1 C28_1 1.402(8) . ?
N2_1 C27_1 1.404(9) . ?
N2_1 C31_1 1.471(8) . ?
N3_1 C29_1 1.406(8) . ?
N3_1 C30_1 1.416(9) . ?
N3_1 C43_1 1.468(8) . ?
C1_1 C26_1 1.391(9) . ?
C1_1 C2_1 1.394(10) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.388(9) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.411(8) . ?
C3_1 C27_1 1.475(9) . ?
C4_1 C6_1 1.405(8) . ?
C4_1 C5_1 1.438(8) . ?
C5_1 C9_1 1.416(7) . ?
C5_1 C26_1 1.421(8) . ?
C6_1 C7_1 1.379(8) . ?
C6_1 C28_1 1.481(8) . ?
C7_1 C8_1 1.394(7) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.393(7) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.465(7) . ?
C10_1 C12_1 1.391(7) . ?
C10_1 C11_1 1.411(6) . ?
C11_1 C15_1 1.411(7) . ?
C12_1 C13_1 1.385(7) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.384(7) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.392(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.466(7) . ?
C16_1 C18_1 1.390(7) . ?
C16_1 C17_1 1.416(7) . ?
C17_1 C25_1 1.423(8) . ?
C17_1 C21_1 1.432(8) . ?
C18_1 C19_1 1.392(7) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.379(8) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.414(8) . ?
C20_1 C29_1 1.479(8) . ?
C21_1 C22_1 1.406(8) . ?
C22_1 C23_1 1.386(9) . ?
C22_1 C30_1 1.472(9) . ?
C23_1 C24_1 1.376(10) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.395(9) . ?
C24_1 H24_1 0.9500 . ?
C31_1 C36_1 1.389(16) . ?
C31_1 C32_1 1.395(14) . ?
C32_1 C33_1 1.414(11) . ?
C32_1 C37_1 1.528(16) . ?
C33_1 C34_1 1.362(16) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.368(14) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.413(10) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C40_1 1.512(15) . ?
C37_1 C38_1 1.506(13) . ?
C37_1 C39_1 1.545(10) . ?
C37_1 H37_1 1.0000 . ?
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 C42_1 1.526(16) . ?
C40_1 C41_1 1.544(12) . ?
C40_1 H40_1 1.0000 . ?
C41_1 H41A_1 0.9800 . ?
C41_1 H41B_1 0.9800 . ?
C41_1 H41C_1 0.9800 . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 C48_1 1.397(14) . ?
C43_1 C44_1 1.410(16) . ?
C44_1 C45_1 1.394(10) . ?
C44_1 C49_1 1.517(14) . ?
C45_1 C46_1 1.377(14) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.365(16) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.400(10) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C52_1 1.527(15) . ?
C49_1 C50_1 1.507(15) . ?
C49_1 C51_1 1.521(12) . ?
C49_1 H49_1 1.0000 . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
C51_1 H51A_1 0.9800 . ?
C51_1 H51B_1 0.9800 . ?
C51_1 H51C_1 0.9800 . ?
C52_1 C53_1 1.516(13) . ?
C52_1 C54_1 1.544(10) . ?
C52_1 H52_1 1.0000 . ?
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 . ?
C1_2 C2_2 1.376(10) . ?
C1_2 C18_2 1.395(9) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.402(10) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.350(15) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.409(14) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.422(13) . ?
C5_2 C18_2 1.452(10) . ?
C6_2 C7_2 1.38(2) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.398(17) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C17_2 1.405(9) . ?
C8_2 C9_2 1.462(16) . ?
C9_2 C10_2 1.35(2) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.415(13) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.428(14) . ?
C11_2 C16_2 1.429(10) . ?
C12_2 C13_2 1.342(15) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.395(10) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.370(10) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.391(9) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.466(11) . ?
C17_2 C18_2 1.434(10) . ?
C1_101 C2_101 1.506(16) . ?
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 1.503(16) . ?
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 . ?

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 C11_1 119.3(4) . . ?
C26_1 N1_1 C25_1 121.5(5) . . ?
C11_1 N1_1 C25_1 119.2(5) . . ?
C28_1 N2_1 C27_1 125.1(5) . . ?
C28_1 N2_1 C31_1 117.6(6) . . ?
C27_1 N2_1 C31_1 116.0(5) . . ?
C29_1 N3_1 C30_1 124.7(5) . . ?
C29_1 N3_1 C43_1 117.8(6) . . ?
C30_1 N3_1 C43_1 116.5(5) . . ?
C26_1 C1_1 C2_1 120.5(6) . . ?
C26_1 C1_1 H1_1 119.7 . . ?
C2_1 C1_1 H1_1 119.7 . . ?
C3_1 C2_1 C1_1 121.7(6) . . ?
C3_1 C2_1 H2_1 119.2 . . ?
C1_1 C2_1 H2_1 119.2 . . ?
C2_1 C3_1 C4_1 119.0(6) . . ?
C2_1 C3_1 C27_1 120.5(6) . . ?
C4_1 C3_1 C27_1 120.5(6) . . ?
C6_1 C4_1 C3_1 121.2(5) . . ?
C6_1 C4_1 C5_1 118.9(5) . . ?
C3_1 C4_1 C5_1 119.9(5) . . ?
C9_1 C5_1 C26_1 121.7(5) . . ?
C9_1 C5_1 C4_1 119.2(5) . . ?
C26_1 C5_1 C4_1 118.9(5) . . ?
C7_1 C6_1 C4_1 120.7(5) . . ?
C7_1 C6_1 C28_1 119.5(5) . . ?
C4_1 C6_1 C28_1 119.8(5) . . ?
C6_1 C7_1 C8_1 120.5(5) . . ?
C6_1 C7_1 H7_1 119.7 . . ?
C8_1 C7_1 H7_1 119.7 . . ?
C9_1 C8_1 C7_1 121.0(5) . . ?
C9_1 C8_1 H8_1 119.5 . . ?
C7_1 C8_1 H8_1 119.5 . . ?
C8_1 C9_1 C5_1 119.3(5) . . ?
C8_1 C9_1 C10_1 123.6(5) . . ?
C5_1 C9_1 C10_1 117.1(4) . . ?
C12_1 C10_1 C11_1 119.3(4) . . ?
C12_1 C10_1 C9_1 121.3(4) . . ?
C11_1 C10_1 C9_1 119.4(5) . . ?
N1_1 C11_1 C10_1 120.2(4) . . ?
N1_1 C11_1 C15_1 119.9(4) . . ?
C10_1 C11_1 C15_1 119.9(5) . . ?
C13_1 C12_1 C10_1 120.9(4) . . ?
C13_1 C12_1 H12_1 119.6 . . ?
C10_1 C12_1 H12_1 119.6 . . ?
C14_1 C13_1 C12_1 119.8(5) . . ?
C14_1 C13_1 H13_1 120.1 . . ?
C12_1 C13_1 H13_1 120.1 . . ?
C13_1 C14_1 C15_1 121.3(5) . . ?
C13_1 C14_1 H14_1 119.4 . . ?
C15_1 C14_1 H14_1 119.4 . . ?
C14_1 C15_1 C11_1 118.8(4) . . ?
C14_1 C15_1 C16_1 121.2(4) . . ?
C11_1 C15_1 C16_1 119.9(5) . . ?
C18_1 C16_1 C17_1 119.6(5) . . ?
C18_1 C16_1 C15_1 123.5(5) . . ?
C17_1 C16_1 C15_1 116.8(5) . . ?
C16_1 C17_1 C25_1 121.8(5) . . ?
C16_1 C17_1 C21_1 119.3(5) . . ?
C25_1 C17_1 C21_1 118.9(5) . . ?
C16_1 C18_1 C19_1 120.8(5) . . ?
C16_1 C18_1 H18_1 119.6 . . ?
C19_1 C18_1 H18_1 119.6 . . ?
C20_1 C19_1 C18_1 120.7(5) . . ?
C20_1 C19_1 H19_1 119.6 . . ?
C18_1 C19_1 H19_1 119.6 . . ?
C19_1 C20_1 C21_1 120.5(5) . . ?
C19_1 C20_1 C29_1 119.6(5) . . ?
C21_1 C20_1 C29_1 119.9(5) . . ?
C22_1 C21_1 C20_1 121.2(5) . . ?
C22_1 C21_1 C17_1 120.0(5) . . ?
C20_1 C21_1 C17_1 118.8(5) . . ?
C23_1 C22_1 C21_1 118.9(6) . . ?
C23_1 C22_1 C30_1 120.4(6) . . ?
C21_1 C22_1 C30_1 120.6(6) . . ?
C24_1 C23_1 C22_1 121.9(6) . . ?
C24_1 C23_1 H23_1 119.1 . . ?
C22_1 C23_1 H23_1 119.1 . . ?
C23_1 C24_1 C25_1 120.8(6) . . ?
C23_1 C24_1 H24_1 119.6 . . ?
C25_1 C24_1 H24_1 119.6 . . ?
C24_1 C25_1 N1_1 122.9(5) . . ?
C24_1 C25_1 C17_1 118.8(6) . . ?
N1_1 C25_1 C17_1 118.2(5) . . ?
C1_1 C26_1 N1_1 122.2(5) . . ?
C1_1 C26_1 C5_1 119.5(6) . . ?
N1_1 C26_1 C5_1 118.3(5) . . ?
O1_1 C27_1 N2_1 121.0(6) . . ?
O1_1 C27_1 C3_1 122.9(6) . . ?
N2_1 C27_1 C3_1 116.1(6) . . ?
O2_1 C28_1 N2_1 120.2(5) . . ?
O2_1 C28_1 C6_1 123.0(6) . . ?
N2_1 C28_1 C6_1 116.7(5) . . ?
O3_1 C29_1 N3_1 119.8(5) . . ?
O3_1 C29_1 C20_1 123.4(6) . . ?
N3_1 C29_1 C20_1 116.8(5) . . ?
O4_1 C30_1 N3_1 120.1(6) . . ?
O4_1 C30_1 C22_1 123.5(6) . . ?
N3_1 C30_1 C22_1 116.4(5) . . ?
C36_1 C31_1 C32_1 123.3(7) . . ?
C36_1 C31_1 N2_1 117.6(8) . . ?
C32_1 C31_1 N2_1 119.0(10) . . ?
C31_1 C32_1 C33_1 116.2(11) . . ?
C31_1 C32_1 C37_1 122.7(7) . . ?
C33_1 C32_1 C37_1 120.9(9) . . ?
C34_1 C33_1 C32_1 122.3(10) . . ?
C34_1 C33_1 H33_1 118.9 . . ?
C32_1 C33_1 H33_1 118.9 . . ?
C33_1 C34_1 C35_1 119.4(8) . . ?
C33_1 C34_1 H34_1 120.3 . . ?
C35_1 C34_1 H34_1 120.3 . . ?
C34_1 C35_1 C36_1 122.0(11) . . ?
C34_1 C35_1 H35_1 119.0 . . ?
C36_1 C35_1 H35_1 119.0 . . ?
C31_1 C36_1 C35_1 116.6(9) . . ?
C31_1 C36_1 C40_1 123.5(7) . . ?
C35_1 C36_1 C40_1 119.8(11) . . ?
C38_1 C37_1 C32_1 112.9(7) . . ?
C38_1 C37_1 C39_1 110.2(8) . . ?
C32_1 C37_1 C39_1 111.3(8) . . ?
C38_1 C37_1 H37_1 107.4 . . ?
C32_1 C37_1 H37_1 107.4 . . ?
C39_1 C37_1 H37_1 107.4 . . ?
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 . . ?
C36_1 C40_1 C42_1 111.9(7) . . ?
C36_1 C40_1 C41_1 111.4(8) . . ?
C42_1 C40_1 C41_1 111.6(11) . . ?
C36_1 C40_1 H40_1 107.2 . . ?
C42_1 C40_1 H40_1 107.2 . . ?
C41_1 C40_1 H40_1 107.2 . . ?
C40_1 C41_1 H41A_1 109.5 . . ?
C40_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
C40_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
C40_1 C42_1 H42A_1 109.5 . . ?
C40_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C40_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C48_1 C43_1 C44_1 123.2(7) . . ?
C48_1 C43_1 N3_1 119.1(10) . . ?
C44_1 C43_1 N3_1 117.7(8) . . ?
C45_1 C44_1 C43_1 116.1(10) . . ?
C45_1 C44_1 C49_1 121.1(11) . . ?
C43_1 C44_1 C49_1 122.7(7) . . ?
C46_1 C45_1 C44_1 122.2(11) . . ?
C46_1 C45_1 H45_1 118.9 . . ?
C44_1 C45_1 H45_1 118.9 . . ?
C47_1 C46_1 C45_1 119.7(7) . . ?
C47_1 C46_1 H46_1 120.1 . . ?
C45_1 C46_1 H46_1 120.1 . . ?
C46_1 C47_1 C48_1 121.9(10) . . ?
C46_1 C47_1 H47_1 119.1 . . ?
C48_1 C47_1 H47_1 119.1 . . ?
C43_1 C48_1 C47_1 116.7(11) . . ?
C43_1 C48_1 C52_1 122.5(7) . . ?
C47_1 C48_1 C52_1 120.7(9) . . ?
C50_1 C49_1 C44_1 110.5(7) . . ?
C50_1 C49_1 C51_1 113.4(11) . . ?
C44_1 C49_1 C51_1 110.4(8) . . ?
C50_1 C49_1 H49_1 107.4 . . ?
C44_1 C49_1 H49_1 107.4 . . ?
C51_1 C49_1 H49_1 107.4 . . ?
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 . . ?
C49_1 C51_1 H51A_1 109.5 . . ?
C49_1 C51_1 H51B_1 109.5 . . ?
H51A_1 C51_1 H51B_1 109.5 . . ?
C49_1 C51_1 H51C_1 109.5 . . ?
H51A_1 C51_1 H51C_1 109.5 . . ?
H51B_1 C51_1 H51C_1 109.5 . . ?
C53_1 C52_1 C48_1 113.4(7) . . ?
C53_1 C52_1 C54_1 109.3(8) . . ?
C48_1 C52_1 C54_1 111.4(8) . . ?
C53_1 C52_1 H52_1 107.5 . . ?
C48_1 C52_1 H52_1 107.5 . . ?
C54_1 C52_1 H52_1 107.5 . . ?
C52_1 C53_1 H53A_1 109.5 . . ?
C52_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C52_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C52_1 C54_1 H54A_1 109.5 . . ?
C52_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
C52_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
C2_2 C1_2 C18_2 122.4(6) . . ?
C2_2 C1_2 H1_2 118.8 . . ?
C18_2 C1_2 H1_2 118.8 . . ?
C1_2 C2_2 C3_2 121.1(9) . . ?
C1_2 C2_2 H2_2 119.4 . . ?
C3_2 C2_2 H2_2 119.4 . . ?
C4_2 C3_2 C2_2 118.6(9) . . ?
C4_2 C3_2 H3_2 120.7 . . ?
C2_2 C3_2 H3_2 120.7 . . ?
C3_2 C4_2 C5_2 121.8(7) . . ?
C3_2 C4_2 H4_2 119.1 . . ?
C5_2 C4_2 H4_2 119.1 . . ?
C4_2 C5_2 C6_2 121.3(9) . . ?
C4_2 C5_2 C18_2 120.0(8) . . ?
C6_2 C5_2 C18_2 118.3(10) . . ?
C7_2 C6_2 C5_2 120.5(8) . . ?
C7_2 C6_2 H6_2 119.7 . . ?
C5_2 C6_2 H6_2 119.7 . . ?
C6_2 C7_2 C8_2 120.7(8) . . ?
C6_2 C7_2 H7_2 119.6 . . ?
C8_2 C7_2 H7_2 119.6 . . ?
C7_2 C8_2 C17_2 121.5(10) . . ?
C7_2 C8_2 C9_2 120.1(9) . . ?
C17_2 C8_2 C9_2 118.3(10) . . ?
C10_2 C9_2 C8_2 122.1(8) . . ?
C10_2 C9_2 H9_2 118.9 . . ?
C8_2 C9_2 H9_2 118.9 . . ?
C9_2 C10_2 C11_2 120.9(9) . . ?
C9_2 C10_2 H10_2 119.5 . . ?
C11_2 C10_2 H10_2 119.5 . . ?
C10_2 C11_2 C12_2 121.3(9) . . ?
C10_2 C11_2 C16_2 119.3(10) . . ?
C12_2 C11_2 C16_2 119.3(8) . . ?
C13_2 C12_2 C11_2 121.0(6) . . ?
C13_2 C12_2 H12_2 119.5 . . ?
C11_2 C12_2 H12_2 119.5 . . ?
C12_2 C13_2 C14_2 119.7(9) . . ?
C12_2 C13_2 H13_2 120.2 . . ?
C14_2 C13_2 H13_2 120.2 . . ?
C15_2 C14_2 C13_2 120.5(9) . . ?
C15_2 C14_2 H14_2 119.8 . . ?
C13_2 C14_2 H14_2 119.8 . . ?
C14_2 C15_2 C16_2 122.3(6) . . ?
C14_2 C15_2 H15_2 118.9 . . ?
C16_2 C15_2 H15_2 118.9 . . ?
C15_2 C16_2 C11_2 116.7(8) . . ?
C15_2 C16_2 C17_2 123.6(6) . . ?
C11_2 C16_2 C17_2 119.5(7) . . ?
C8_2 C17_2 C18_2 117.6(8) . . ?
C8_2 C17_2 C16_2 118.5(8) . . ?
C18_2 C17_2 C16_2 123.9(5) . . ?
C1_2 C18_2 C17_2 125.0(6) . . ?
C1_2 C18_2 C5_2 115.7(7) . . ?
C17_2 C18_2 C5_2 119.3(7) . . ?
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_101 118.6(14) . . ?
C7_101 C2_101 C1_101 121.4(14) . . ?
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(14) . . ?
C7_102 C2_102 C1_102 119.9(14) . . ?
C2_102 C3_102 C4_102 120.0 . . ?
C2_102 C3_102 H3_102 120.0 . . ?
C4_102 C3_102 H3_102 120.0 . . ?
C5_102 C4_102 C3_102 120.0 . . ?
C5_102 C4_102 H4_102 120.0 . . ?
C3_102 C4_102 H4_102 120.0 . . ?
C4_102 C5_102 C6_102 120.0 . . ?
C4_102 C5_102 H5_102 120.0 . . ?
C6_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 . . ?

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
C26_1 C1_1 C2_1 C3_1 -1.7(19) . . . . ?
C1_1 C2_1 C3_1 C4_1 5.8(18) . . . . ?
C1_1 C2_1 C3_1 C27_1 -176.9(11) . . . . ?
C2_1 C3_1 C4_1 C6_1 176.1(10) . . . . ?
C27_1 C3_1 C4_1 C6_1 -1.2(15) . . . . ?
C2_1 C3_1 C4_1 C5_1 -3.0(15) . . . . ?
C27_1 C3_1 C4_1 C5_1 179.7(9) . . . . ?
C6_1 C4_1 C5_1 C9_1 -6.8(12) . . . . ?
C3_1 C4_1 C5_1 C9_1 172.4(8) . . . . ?
C6_1 C4_1 C5_1 C26_1 177.2(8) . . . . ?
C3_1 C4_1 C5_1 C26_1 -3.7(13) . . . . ?
C3_1 C4_1 C6_1 C7_1 -176.6(8) . . . . ?
C5_1 C4_1 C6_1 C7_1 2.5(12) . . . . ?
C3_1 C4_1 C6_1 C28_1 1.7(13) . . . . ?
C5_1 C4_1 C6_1 C28_1 -179.2(8) . . . . ?
C4_1 C6_1 C7_1 C8_1 0.9(12) . . . . ?
C28_1 C6_1 C7_1 C8_1 -177.4(7) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.0(11) . . . . ?
C7_1 C8_1 C9_1 C5_1 -4.3(10) . . . . ?
C7_1 C8_1 C9_1 C10_1 172.0(6) . . . . ?
C26_1 C5_1 C9_1 C8_1 -176.4(7) . . . . ?
C4_1 C5_1 C9_1 C8_1 7.7(11) . . . . ?
C26_1 C5_1 C9_1 C10_1 7.0(11) . . . . ?
C4_1 C5_1 C9_1 C10_1 -168.9(7) . . . . ?
C8_1 C9_1 C10_1 C12_1 -9.3(10) . . . . ?
C5_1 C9_1 C10_1 C12_1 167.1(6) . . . . ?
C8_1 C9_1 C10_1 C11_1 172.2(6) . . . . ?
C5_1 C9_1 C10_1 C11_1 -11.4(9) . . . . ?
C26_1 N1_1 C11_1 C10_1 17.9(9) . . . . ?
C25_1 N1_1 C11_1 C10_1 -161.1(6) . . . . ?
C26_1 N1_1 C11_1 C15_1 -162.4(7) . . . . ?
C25_1 N1_1 C11_1 C15_1 18.6(9) . . . . ?
C12_1 C10_1 C11_1 N1_1 -179.3(5) . . . . ?
C9_1 C10_1 C11_1 N1_1 -0.8(9) . . . . ?
C12_1 C10_1 C11_1 C15_1 1.1(9) . . . . ?
C9_1 C10_1 C11_1 C15_1 179.5(5) . . . . ?
C11_1 C10_1 C12_1 C13_1 -1.4(8) . . . . ?
C9_1 C10_1 C12_1 C13_1 -179.8(6) . . . . ?
C10_1 C12_1 C13_1 C14_1 0.3(9) . . . . ?
C12_1 C13_1 C14_1 C15_1 1.2(9) . . . . ?
C13_1 C14_1 C15_1 C11_1 -1.5(9) . . . . ?
C13_1 C14_1 C15_1 C16_1 -179.9(6) . . . . ?
N1_1 C11_1 C15_1 C14_1 -179.3(6) . . . . ?
C10_1 C11_1 C15_1 C14_1 0.3(9) . . . . ?
N1_1 C11_1 C15_1 C16_1 -0.8(9) . . . . ?
C10_1 C11_1 C15_1 C16_1 178.8(5) . . . . ?
C14_1 C15_1 C16_1 C18_1 -9.4(10) . . . . ?
C11_1 C15_1 C16_1 C18_1 172.2(6) . . . . ?
C14_1 C15_1 C16_1 C17_1 166.8(6) . . . . ?
C11_1 C15_1 C16_1 C17_1 -11.7(9) . . . . ?
C18_1 C16_1 C17_1 C25_1 -176.8(7) . . . . ?
C15_1 C16_1 C17_1 C25_1 7.0(11) . . . . ?
C18_1 C16_1 C17_1 C21_1 6.4(11) . . . . ?
C15_1 C16_1 C17_1 C21_1 -169.9(7) . . . . ?
C17_1 C16_1 C18_1 C19_1 -3.6(10) . . . . ?
C15_1 C16_1 C18_1 C19_1 172.4(6) . . . . ?
C16_1 C18_1 C19_1 C20_1 0.3(10) . . . . ?
C18_1 C19_1 C20_1 C21_1 0.0(11) . . . . ?
C18_1 C19_1 C20_1 C29_1 -177.3(7) . . . . ?
C19_1 C20_1 C21_1 C22_1 -176.4(8) . . . . ?
C29_1 C20_1 C21_1 C22_1 1.0(13) . . . . ?
C19_1 C20_1 C21_1 C17_1 2.8(12) . . . . ?
C29_1 C20_1 C21_1 C17_1 -179.8(7) . . . . ?
C16_1 C17_1 C21_1 C22_1 173.2(8) . . . . ?
C25_1 C17_1 C21_1 C22_1 -3.7(13) . . . . ?
C16_1 C17_1 C21_1 C20_1 -6.0(12) . . . . ?
C25_1 C17_1 C21_1 C20_1 177.1(7) . . . . ?
C20_1 C21_1 C22_1 C23_1 176.8(10) . . . . ?
C17_1 C21_1 C22_1 C23_1 -2.4(15) . . . . ?
C20_1 C21_1 C22_1 C30_1 -0.2(15) . . . . ?
C17_1 C21_1 C22_1 C30_1 -179.4(9) . . . . ?
C21_1 C22_1 C23_1 C24_1 3.4(18) . . . . ?
C30_1 C22_1 C23_1 C24_1 -179.6(11) . . . . ?
C22_1 C23_1 C24_1 C25_1 1.9(19) . . . . ?
C23_1 C24_1 C25_1 N1_1 173.8(10) . . . . ?
C23_1 C24_1 C25_1 C17_1 -8.0(16) . . . . ?
C26_1 N1_1 C25_1 C24_1 -24.0(13) . . . . ?
C11_1 N1_1 C25_1 C24_1 155.0(8) . . . . ?
C26_1 N1_1 C25_1 C17_1 157.9(7) . . . . ?
C11_1 N1_1 C25_1 C17_1 -23.2(11) . . . . ?
C16_1 C17_1 C25_1 C24_1 -168.0(8) . . . . ?
C21_1 C17_1 C25_1 C24_1 8.8(13) . . . . ?
C16_1 C17_1 C25_1 N1_1 10.2(12) . . . . ?
C21_1 C17_1 C25_1 N1_1 -172.9(7) . . . . ?
C2_1 C1_1 C26_1 N1_1 177.2(10) . . . . ?
C2_1 C1_1 C26_1 C5_1 -5.1(15) . . . . ?
C11_1 N1_1 C26_1 C1_1 155.5(8) . . . . ?
C25_1 N1_1 C26_1 C1_1 -25.5(13) . . . . ?
C11_1 N1_1 C26_1 C5_1 -22.1(11) . . . . ?
C25_1 N1_1 C26_1 C5_1 156.8(7) . . . . ?
C9_1 C5_1 C26_1 C1_1 -168.2(8) . . . . ?
C4_1 C5_1 C26_1 C1_1 7.7(13) . . . . ?
C9_1 C5_1 C26_1 N1_1 9.5(12) . . . . ?
C4_1 C5_1 C26_1 N1_1 -174.5(7) . . . . ?
C28_1 N2_1 C27_1 O1_1 -171.9(11) . . . . ?
C31_1 N2_1 C27_1 O1_1 -5.5(17) . . . . ?
C28_1 N2_1 C27_1 C3_1 9.4(16) . . . . ?
C31_1 N2_1 C27_1 C3_1 175.9(10) . . . . ?
C2_1 C3_1 C27_1 O1_1 0.1(19) . . . . ?
C4_1 C3_1 C27_1 O1_1 177.4(11) . . . . ?
C2_1 C3_1 C27_1 N2_1 178.7(10) . . . . ?
C4_1 C3_1 C27_1 N2_1 -4.0(16) . . . . ?
C27_1 N2_1 C28_1 O2_1 171.6(10) . . . . ?
C31_1 N2_1 C28_1 O2_1 5.4(14) . . . . ?
C27_1 N2_1 C28_1 C6_1 -9.0(14) . . . . ?
C31_1 N2_1 C28_1 C6_1 -175.2(8) . . . . ?
C7_1 C6_1 C28_1 O2_1 0.8(13) . . . . ?
C4_1 C6_1 C28_1 O2_1 -177.6(8) . . . . ?
C7_1 C6_1 C28_1 N2_1 -178.6(8) . . . . ?
C4_1 C6_1 C28_1 N2_1 3.0(12) . . . . ?
C30_1 N3_1 C29_1 O3_1 172.7(9) . . . . ?
C43_1 N3_1 C29_1 O3_1 4.4(13) . . . . ?
C30_1 N3_1 C29_1 C20_1 -7.2(14) . . . . ?
C43_1 N3_1 C29_1 C20_1 -175.5(8) . . . . ?
C19_1 C20_1 C29_1 O3_1 -0.1(13) . . . . ?
C21_1 C20_1 C29_1 O3_1 -177.5(8) . . . . ?
C19_1 C20_1 C29_1 N3_1 179.8(7) . . . . ?
C21_1 C20_1 C29_1 N3_1 2.5(12) . . . . ?
C29_1 N3_1 C30_1 O4_1 -172.2(10) . . . . ?
C43_1 N3_1 C30_1 O4_1 -3.7(17) . . . . ?
C29_1 N3_1 C30_1 C22_1 7.9(16) . . . . ?
C43_1 N3_1 C30_1 C22_1 176.3(10) . . . . ?
C23_1 C22_1 C30_1 O4_1 -0.8(19) . . . . ?
C21_1 C22_1 C30_1 O4_1 176.1(11) . . . . ?
C23_1 C22_1 C30_1 N3_1 179.1(10) . . . . ?
C21_1 C22_1 C30_1 N3_1 -4.0(16) . . . . ?
C28_1 N2_1 C31_1 C36_1 85.7(9) . . . . ?
C27_1 N2_1 C31_1 C36_1 -81.8(11) . . . . ?
C28_1 N2_1 C31_1 C32_1 -97.2(10) . . . . ?
C27_1 N2_1 C31_1 C32_1 95.3(10) . . . . ?
C36_1 C31_1 C32_1 C33_1 0.5(11) . . . . ?
N2_1 C31_1 C32_1 C33_1 -176.5(6) . . . . ?
C36_1 C31_1 C32_1 C37_1 -175.9(7) . . . . ?
N2_1 C31_1 C32_1 C37_1 7.1(10) . . . . ?
C31_1 C32_1 C33_1 C34_1 2.6(11) . . . . ?
C37_1 C32_1 C33_1 C34_1 179.1(8) . . . . ?
C32_1 C33_1 C34_1 C35_1 -4.7(13) . . . . ?
C33_1 C34_1 C35_1 C36_1 3.8(13) . . . . ?
C32_1 C31_1 C36_1 C35_1 -1.3(12) . . . . ?
N2_1 C31_1 C36_1 C35_1 175.7(6) . . . . ?
C32_1 C31_1 C36_1 C40_1 176.0(7) . . . . ?
N2_1 C31_1 C36_1 C40_1 -7.0(11) . . . . ?
C34_1 C35_1 C36_1 C31_1 -0.9(12) . . . . ?
C34_1 C35_1 C36_1 C40_1 -178.3(8) . . . . ?
C31_1 C32_1 C37_1 C38_1 -150.7(7) . . . . ?
C33_1 C32_1 C37_1 C38_1 33.1(10) . . . . ?
C31_1 C32_1 C37_1 C39_1 84.8(8) . . . . ?
C33_1 C32_1 C37_1 C39_1 -91.5(8) . . . . ?
C31_1 C36_1 C40_1 C42_1 -116.8(9) . . . . ?
C35_1 C36_1 C40_1 C42_1 60.4(9) . . . . ?
C31_1 C36_1 C40_1 C41_1 117.5(10) . . . . ?
C35_1 C36_1 C40_1 C41_1 -65.3(12) . . . . ?
C29_1 N3_1 C43_1 C48_1 -96.9(10) . . . . ?
C30_1 N3_1 C43_1 C48_1 93.8(10) . . . . ?
C29_1 N3_1 C43_1 C44_1 86.3(9) . . . . ?
C30_1 N3_1 C43_1 C44_1 -83.0(11) . . . . ?
C48_1 C43_1 C44_1 C45_1 -1.3(12) . . . . ?
N3_1 C43_1 C44_1 C45_1 175.3(7) . . . . ?
C48_1 C43_1 C44_1 C49_1 177.0(7) . . . . ?
N3_1 C43_1 C44_1 C49_1 -6.4(11) . . . . ?
C43_1 C44_1 C45_1 C46_1 -0.3(12) . . . . ?
C49_1 C44_1 C45_1 C46_1 -178.6(8) . . . . ?
C44_1 C45_1 C46_1 C47_1 3.6(13) . . . . ?
C45_1 C46_1 C47_1 C48_1 -5.5(13) . . . . ?
C44_1 C43_1 C48_1 C47_1 -0.4(11) . . . . ?
N3_1 C43_1 C48_1 C47_1 -177.0(6) . . . . ?
C44_1 C43_1 C48_1 C52_1 -175.4(7) . . . . ?
N3_1 C43_1 C48_1 C52_1 8.0(10) . . . . ?
C46_1 C47_1 C48_1 C43_1 3.9(11) . . . . ?
C46_1 C47_1 C48_1 C52_1 179.0(7) . . . . ?
C45_1 C44_1 C49_1 C50_1 61.4(10) . . . . ?
C43_1 C44_1 C49_1 C50_1 -116.8(9) . . . . ?
C45_1 C44_1 C49_1 C51_1 -64.9(12) . . . . ?
C43_1 C44_1 C49_1 C51_1 116.9(10) . . . . ?
C43_1 C48_1 C52_1 C53_1 -151.5(7) . . . . ?
C47_1 C48_1 C52_1 C53_1 33.6(10) . . . . ?
C43_1 C48_1 C52_1 C54_1 84.6(8) . . . . ?
C47_1 C48_1 C52_1 C54_1 -90.2(8) . . . . ?
C18_2 C1_2 C2_2 C3_2 -1.1(15) . . . . ?
C1_2 C2_2 C3_2 C4_2 5.6(16) . . . . ?
C2_2 C3_2 C4_2 C5_2 -5.0(14) . . . . ?
C3_2 C4_2 C5_2 C6_2 172.4(8) . . . . ?
C3_2 C4_2 C5_2 C18_2 0.0(12) . . . . ?
C4_2 C5_2 C6_2 C7_2 -171.4(10) . . . . ?
C18_2 C5_2 C6_2 C7_2 1.1(14) . . . . ?
C5_2 C6_2 C7_2 C8_2 -6.5(18) . . . . ?
C6_2 C7_2 C8_2 C17_2 -0.1(17) . . . . ?
C6_2 C7_2 C8_2 C9_2 178.7(11) . . . . ?
C7_2 C8_2 C9_2 C10_2 179.2(11) . . . . ?
C17_2 C8_2 C9_2 C10_2 -1.9(16) . . . . ?
C8_2 C9_2 C10_2 C11_2 -5.3(17) . . . . ?
C9_2 C10_2 C11_2 C12_2 -173.0(10) . . . . ?
C9_2 C10_2 C11_2 C16_2 2.9(14) . . . . ?
C10_2 C11_2 C12_2 C13_2 173.5(8) . . . . ?
C16_2 C11_2 C12_2 C13_2 -2.5(12) . . . . ?
C11_2 C12_2 C13_2 C14_2 -4.3(14) . . . . ?
C12_2 C13_2 C14_2 C15_2 6.2(16) . . . . ?
C13_2 C14_2 C15_2 C16_2 -1.1(15) . . . . ?
C14_2 C15_2 C16_2 C11_2 -5.6(11) . . . . ?
C14_2 C15_2 C16_2 C17_2 179.5(8) . . . . ?
C10_2 C11_2 C16_2 C15_2 -168.8(8) . . . . ?
C12_2 C11_2 C16_2 C15_2 7.3(10) . . . . ?
C10_2 C11_2 C16_2 C17_2 6.3(10) . . . . ?
C12_2 C11_2 C16_2 C17_2 -177.6(6) . . . . ?
C7_2 C8_2 C17_2 C18_2 11.7(12) . . . . ?
C9_2 C8_2 C17_2 C18_2 -167.2(8) . . . . ?
C7_2 C8_2 C17_2 C16_2 -170.2(9) . . . . ?
C9_2 C8_2 C17_2 C16_2 10.9(11) . . . . ?
C15_2 C16_2 C17_2 C8_2 161.5(7) . . . . ?
C11_2 C16_2 C17_2 C8_2 -13.3(9) . . . . ?
C15_2 C16_2 C17_2 C18_2 -20.5(10) . . . . ?
C11_2 C16_2 C17_2 C18_2 164.7(6) . . . . ?
C2_2 C1_2 C18_2 C17_2 177.4(8) . . . . ?
C2_2 C1_2 C18_2 C5_2 -3.8(11) . . . . ?
C8_2 C17_2 C18_2 C1_2 162.0(7) . . . . ?
C16_2 C17_2 C18_2 C1_2 -15.9(10) . . . . ?
C8_2 C17_2 C18_2 C5_2 -16.7(9) . . . . ?
C16_2 C17_2 C18_2 C5_2 165.3(6) . . . . ?
C4_2 C5_2 C18_2 C1_2 4.4(10) . . . . ?
C6_2 C5_2 C18_2 C1_2 -168.3(7) . . . . ?
C4_2 C5_2 C18_2 C17_2 -176.8(6) . . . . ?
C6_2 C5_2 C18_2 C17_2 10.6(10) . . . . ?
C7_101 C2_101 C3_101 C4_101 0.0 . . . . ?
C1_101 C2_101 C3_101 C4_101 -179.9(8) . . . . ?
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_101 179.9(8) . . . . ?
C7_102 C2_102 C3_102 C4_102 0.0 . . . . ?
C1_102 C2_102 C3_102 C4_102 179.5(8) . . . . ?
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 -179.5(8) . . . . ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_971_txq01_127_fast_k2_0m_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2190560'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H45 N3 O4, C7 H8'
_chemical_formula_sum            'C61 H53 N3 O4'
_chemical_formula_weight         892.06

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

_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                   16.9580(11)
_cell_length_b                   17.1701(11)
_cell_length_c                   17.8837(11)
_cell_angle_alpha                104.311(2)
_cell_angle_beta                 109.776(2)
_cell_angle_gamma                90.172(2)
_cell_volume                     4726.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9301
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      79.90

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5941
_exptl_absorpt_correction_T_max  0.7543
_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            20332
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.668
_diffrn_reflns_theta_max         80.556
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20332
_reflns_number_gt                18899
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0716P)²+6.7610P] 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         20332
_refine_ls_number_parameters     1265
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1998
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_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 -0.19463(13) 0.21257(12) 0.11146(11) 0.0399(5) Uani 1 1 d . . . . .
O2_1 O -0.16118(13) 0.14409(12) 0.34979(12) 0.0412(5) Uani 1 1 d . . . . .
O3_1 O 0.34932(12) 0.79808(11) 0.31379(11) 0.0357(4) Uani 1 1 d . . . . .
O4_1 O 0.27090(12) 0.56355(11) 0.11130(11) 0.0338(4) Uani 1 1 d . . . . .
N1_1 N 0.10607(12) 0.47826(12) 0.35903(12) 0.0257(4) Uani 1 1 d . . . . .
N2_1 N -0.17439(12) 0.17619(12) 0.23006(12) 0.0266(4) Uani 1 1 d . . . . .
N3_1 N 0.31110(12) 0.68068(12) 0.21367(12) 0.0265(4) Uani 1 1 d . . . . .
C1_1 C -0.01004(15) 0.41003(15) 0.23384(15) 0.0289(5) Uani 1 1 d . . . . .
H1_1 H 0.001403 0.446454 0.205719 0.035 Uiso 1 1 calc R U . . .
C2_1 C -0.07335(15) 0.34708(15) 0.19202(15) 0.0285(5) Uani 1 1 d . . . . .
H2_1 H -0.105095 0.341013 0.135477 0.034 Uiso 1 1 calc R U . . .
C3_1 C -0.09074(14) 0.29316(14) 0.23170(14) 0.0263(5) Uani 1 1 d . . . . .
C4_1 C -0.04949(14) 0.30593(14) 0.31723(14) 0.0248(4) Uani 1 1 d . . . . .
C5_1 C 0.01286(14) 0.37199(14) 0.36131(14) 0.0249(4) Uani 1 1 d . . . . .
C6_1 C -0.07116(14) 0.25574(14) 0.36042(14) 0.0261(5) Uani 1 1 d . . . . .
C7_1 C -0.03366(15) 0.27329(15) 0.44528(15) 0.0289(5) Uani 1 1 d . . . . .
H7_1 H -0.047402 0.238664 0.473997 0.035 Uiso 1 1 calc R U . . .
C8_1 C 0.02396(15) 0.34098(15) 0.48927(15) 0.0278(5) Uani 1 1 d . . . . .
H8_1 H 0.047596 0.352695 0.547609 0.033 Uiso 1 1 calc R U . . .
C9_1 C 0.04740(14) 0.39180(14) 0.44865(14) 0.0253(4) Uani 1 1 d . . . . .
C10_1 C 0.10057(14) 0.46824(14) 0.49064(14) 0.0253(4) Uani 1 1 d . . . . .
C11_1 C 0.12809(14) 0.51089(14) 0.44432(14) 0.0252(4) Uani 1 1 d . . . . .
C12_1 C 0.12416(15) 0.50187(15) 0.57557(15) 0.0277(5) Uani 1 1 d . . . . .
H12_1 H 0.104843 0.474931 0.607455 0.033 Uiso 1 1 calc R U . . .
C13_1 C 0.17514(15) 0.57369(15) 0.61398(15) 0.0288(5) Uani 1 1 d . . . . .
H13_1 H 0.192215 0.594611 0.672035 0.035 Uiso 1 1 calc R U . . .
C14_1 C 0.20129(15) 0.61509(15) 0.56795(15) 0.0283(5) Uani 1 1 d . . . . .
H14_1 H 0.235997 0.664548 0.594895 0.034 Uiso 1 1 calc R U . . .
C15_1 C 0.17761(14) 0.58552(14) 0.48268(14) 0.0254(4) Uani 1 1 d . . . . .
C16_1 C 0.20466(14) 0.62789(14) 0.43276(14) 0.0255(4) Uani 1 1 d . . . . .
C17_1 C 0.19674(14) 0.58332(14) 0.35211(14) 0.0250(4) Uani 1 1 d . . . . .
C18_1 C 0.24111(15) 0.70724(14) 0.46109(15) 0.0277(5) Uani 1 1 d . . . . .
H18_1 H 0.243910 0.738839 0.513824 0.033 Uiso 1 1 calc R U . . .
C19_1 C 0.27363(15) 0.74095(14) 0.41276(15) 0.0281(5) Uani 1 1 d . . . . .
H19_1 H 0.296928 0.795657 0.432538 0.034 Uiso 1 1 calc R U . . .
C20_1 C 0.27246(14) 0.69588(14) 0.33647(14) 0.0259(5) Uani 1 1 d . . . . .
C21_1 C 0.23413(14) 0.61578(14) 0.30480(14) 0.0254(4) Uani 1 1 d . . . . .
C22_1 C 0.23296(14) 0.56854(14) 0.22779(15) 0.0266(5) Uani 1 1 d . . . . .
C23_1 C 0.19717(15) 0.48945(15) 0.19958(15) 0.0289(5) Uani 1 1 d . . . . .
H23_1 H 0.199274 0.456589 0.149179 0.035 Uiso 1 1 calc R U . . .
C24_1 C 0.15817(15) 0.45727(15) 0.24380(15) 0.0292(5) Uani 1 1 d . . . . .
H24_1 H 0.134927 0.402541 0.223981 0.035 Uiso 1 1 calc R U . . .
C25_1 C 0.15309(14) 0.50493(14) 0.31690(14) 0.0263(5) Uani 1 1 d . . . . .
C26_1 C 0.03651(14) 0.41985(14) 0.31648(14) 0.0254(4) Uani 1 1 d . . . . .
C27_1 C -0.15612(15) 0.22592(15) 0.18528(15) 0.0285(5) Uani 1 1 d . . . . .
C28_1 C -0.13731(15) 0.18782(15) 0.31575(15) 0.0292(5) Uani 1 1 d . . . . .
C29_1 C 0.31345(15) 0.72968(14) 0.28916(15) 0.0282(5) Uani 1 1 d . . . . .
C30_1 C 0.27120(15) 0.60095(14) 0.17821(15) 0.0272(5) Uani 1 1 d . . . . .
C31_1 C -0.24418(15) 0.11418(15) 0.18286(15) 0.0285(5) Uani 1 1 d . . . . .
C32_1 C -0.22851(16) 0.04289(15) 0.13440(15) 0.0306(5) Uani 1 1 d . . . . .
C33_1 C -0.29841(17) -0.01030(16) 0.08084(16) 0.0332(5) Uani 1 1 d . . . . .
H33_1 H -0.290656 -0.058806 0.045779 0.040 Uiso 1 1 calc R U . . .
C34_1 C -0.37949(17) 0.00694(16) 0.07820(16) 0.0351(6) Uani 1 1 d . . . . .
H34_1 H -0.426302 -0.029999 0.041418 0.042 Uiso 1 1 calc R U . . .
C35_1 C -0.39247(16) 0.07714(17) 0.12847(16) 0.0349(5) Uani 1 1 d . . . . .
H35_1 H -0.447976 0.087343 0.126857 0.042 Uiso 1 1 calc R U . . .
C36_1 C -0.32456(16) 0.13345(15) 0.18184(15) 0.0311(5) Uani 1 1 d . . . . .
C37_1 C -0.14013(17) 0.02187(16) 0.13925(17) 0.0353(5) Uani 1 1 d . . . . .
H37_1 H -0.102033 0.073161 0.165139 0.042 Uiso 1 1 calc R U . . .
C38_1 C -0.1331(3) -0.0135(5) 0.0572(3) 0.112(2) Uani 1 1 d . . . . .
H38A_1 H -0.159647 -0.069134 0.035379 0.167 Uiso 1 1 calc R U . . .
H38B_1 H -0.073549 -0.013456 0.062854 0.167 Uiso 1 1 calc R U . . .
H38C_1 H -0.161417 0.018618 0.019357 0.167 Uiso 1 1 calc R U . . .
C39_1 C -0.1101(3) -0.0336(4) 0.1950(4) 0.106(2) Uani 1 1 d . . . . .
H39A_1 H -0.147280 -0.084006 0.172157 0.159 Uiso 1 1 calc R U . . .
H39B_1 H -0.110921 -0.007239 0.249948 0.159 Uiso 1 1 calc R U . . .
H39C_1 H -0.052533 -0.045635 0.199040 0.159 Uiso 1 1 calc R U . . .
C40_1 C -0.33925(17) 0.21253(17) 0.23370(17) 0.0364(6) Uani 1 1 d . . . . .
H40_1 H -0.282744 0.240772 0.270605 0.044 Uiso 1 1 calc R U . . .
C41_1 C -0.3825(4) 0.2666(3) 0.1796(3) 0.0803(14) Uani 1 1 d . . . . .
H41A_1 H -0.351758 0.271113 0.143099 0.120 Uiso 1 1 calc R U . . .
H41B_1 H -0.383376 0.320363 0.214405 0.120 Uiso 1 1 calc R U . . .
H41C_1 H -0.440374 0.243364 0.146509 0.120 Uiso 1 1 calc R U . . .
C42_1 C -0.3864(3) 0.1993(2) 0.2883(3) 0.0717(13) Uani 1 1 d . . . . .
H42A_1 H -0.443928 0.175768 0.254077 0.108 Uiso 1 1 calc R U . . .
H42B_1 H -0.388179 0.251027 0.325782 0.108 Uiso 1 1 calc R U . . .
H42C_1 H -0.357673 0.162347 0.320343 0.108 Uiso 1 1 calc R U . . .
C43_1 C 0.34994(16) 0.71246(15) 0.16505(14) 0.0290(5) Uani 1 1 d . . . . .
C44_1 C 0.42894(16) 0.68805(15) 0.16511(16) 0.0320(5) Uani 1 1 d . . . . .
C45_1 C 0.46363(18) 0.71666(17) 0.11539(17) 0.0376(6) Uani 1 1 d . . . . .
H45_1 H 0.517557 0.702554 0.114708 0.045 Uiso 1 1 calc R U . . .
C46_1 C 0.42016(19) 0.76564(17) 0.06676(17) 0.0395(6) Uani 1 1 d . . . . .
H46_1 H 0.444152 0.783355 0.032201 0.047 Uiso 1 1 calc R U . . .
C47_1 C 0.34266(19) 0.78880(16) 0.06811(16) 0.0369(6) Uani 1 1 d . . . . .
H47_1 H 0.313929 0.822275 0.034544 0.044 Uiso 1 1 calc R U . . .
C48_1 C 0.30588(17) 0.76326(15) 0.11874(15) 0.0326(5) Uani 1 1 d . . . . .
C49_1 C 0.47508(16) 0.63481(17) 0.21917(17) 0.0358(6) Uani 1 1 d . . . . .
H49_1 H 0.431627 0.597712 0.222621 0.043 Uiso 1 1 calc R U . . .
C50_1 C 0.5343(2) 0.5822(2) 0.1849(2) 0.0519(8) Uani 1 1 d . . . . .
H50A_1 H 0.503104 0.551146 0.128169 0.078 Uiso 1 1 calc R U . . .
H50B_1 H 0.556848 0.545081 0.218970 0.078 Uiso 1 1 calc R U . . .
H50C_1 H 0.580755 0.616753 0.185537 0.078 Uiso 1 1 calc R U . . .
C51_1 C 0.52369(19) 0.68576(19) 0.30669(18) 0.0429(6) Uani 1 1 d . . . . .
H51A_1 H 0.567910 0.721887 0.305625 0.064 Uiso 1 1 calc R U . . .
H51B_1 H 0.549262 0.650158 0.341687 0.064 Uiso 1 1 calc R U . . .
H51C_1 H 0.485020 0.717857 0.328827 0.064 Uiso 1 1 calc R U . . .
C52_1 C 0.22104(17) 0.78950(16) 0.12117(17) 0.0360(6) Uani 1 1 d . . . . .
H52_1 H 0.213538 0.776552 0.170022 0.043 Uiso 1 1 calc R U . . .
C53_1 C 0.2172(3) 0.8797(2) 0.1326(4) 0.0898(17) Uani 1 1 d . . . . .
H53A_1 H 0.218909 0.893737 0.083322 0.135 Uiso 1 1 calc R U . . .
H53B_1 H 0.265337 0.908508 0.180531 0.135 Uiso 1 1 calc R U . . .
H53C_1 H 0.164777 0.895031 0.141509 0.135 Uiso 1 1 calc R U . . .
C54_1 C 0.1491(2) 0.7429(2) 0.04542(19) 0.0546(9) Uani 1 1 d . . . . .
H54A_1 H 0.155535 0.752964 -0.003939 0.082 Uiso 1 1 calc R U . . .
H54B_1 H 0.095514 0.760705 0.049452 0.082 Uiso 1 1 calc R U . . .
H54C_1 H 0.149932 0.685080 0.041827 0.082 Uiso 1 1 calc R U . . .
O1_2 O 0.21999(12) 1.25664(11) 0.88713(11) 0.0335(4) Uani 1 1 d . . . . .
O2_2 O 0.15292(12) 1.39373(11) 0.69015(11) 0.0354(4) Uani 1 1 d . . . . .
O3_2 O 0.66146(13) 0.72232(12) 0.65420(12) 0.0426(5) Uani 1 1 d . . . . .
O4_2 O 0.69211(13) 0.91066(12) 0.89343(11) 0.0398(4) Uani 1 1 d . . . . .
N1_2 N 0.39608(12) 1.05212(12) 0.64514(12) 0.0257(4) Uani 1 1 d . . . . .
N2_2 N 0.18926(12) 1.32606(12) 0.78924(12) 0.0259(4) Uani 1 1 d . . . . .
N3_2 N 0.67525(12) 0.81571(12) 0.77408(12) 0.0270(4) Uani 1 1 d . . . . .
C1_2 C 0.34227(15) 1.08858(15) 0.75922(15) 0.0284(5) Uani 1 1 d . . . . .
H1_2 H 0.365635 1.044218 0.778999 0.034 Uiso 1 1 calc R U . . .
C2_2 C 0.30180(15) 1.14241(15) 0.80255(15) 0.0280(5) Uani 1 1 d . . . . .
H2_2 H 0.298209 1.134522 0.852086 0.034 Uiso 1 1 calc R U . . .
C3_2 C 0.26674(14) 1.20712(14) 0.77492(14) 0.0261(5) Uani 1 1 d . . . . .
C4_2 C 0.26732(14) 1.21634(14) 0.69890(14) 0.0246(4) Uani 1 1 d . . . . .
C5_2 C 0.30563(14) 1.16053(14) 0.65201(14) 0.0246(4) Uani 1 1 d . . . . .
C6_2 C 0.22991(14) 1.28073(14) 0.66748(14) 0.0255(4) Uani 1 1 d . . . . .
C7_2 C 0.22955(15) 1.28718(15) 0.59185(15) 0.0275(5) Uani 1 1 d . . . . .
H7_2 H 0.206445 1.331744 0.572303 0.033 Uiso 1 1 calc R U . . .
C8_2 C 0.26262(15) 1.22923(15) 0.54362(14) 0.0277(5) Uani 1 1 d . . . . .
H8_2 H 0.260542 1.234149 0.491243 0.033 Uiso 1 1 calc R U . . .
C9_2 C 0.29858(14) 1.16437(14) 0.57175(14) 0.0258(5) Uani 1 1 d . . . . .
C10_2 C 0.32586(14) 1.09655(14) 0.52195(14) 0.0256(4) Uani 1 1 d . . . . .
C11_2 C 0.37480(14) 1.04129(14) 0.56003(14) 0.0252(4) Uani 1 1 d . . . . .
C12_2 C 0.30237(15) 1.08263(15) 0.43665(15) 0.0278(5) Uani 1 1 d . . . . .
H12_2 H 0.268149 1.118451 0.409972 0.033 Uiso 1 1 calc R U . . .
C13_2 C 0.32811(15) 1.01750(15) 0.39031(15) 0.0284(5) Uani 1 1 d . . . . .
H13_2 H 0.311353 1.008741 0.332307 0.034 Uiso 1 1 calc R U . . .
C14_2 C 0.37848(15) 0.96499(14) 0.42879(15) 0.0276(5) Uani 1 1 d . . . . .
H14_2 H 0.397252 0.921378 0.396783 0.033 Uiso 1 1 calc R U . . .
C15_2 C 0.40208(14) 0.97506(14) 0.51370(14) 0.0256(4) Uani 1 1 d . . . . .
C16_2 C 0.45493(14) 0.91989(14) 0.55564(14) 0.0257(4) Uani 1 1 d . . . . .
C17_2 C 0.48907(14) 0.94456(14) 0.64298(14) 0.0247(4) Uani 1 1 d . . . . .
C18_2 C 0.47793(15) 0.84831(15) 0.51487(15) 0.0286(5) Uani 1 1 d . . . . .
H18_2 H 0.454268 0.830012 0.456521 0.034 Uiso 1 1 calc R U . . .
C19_2 C 0.53542(15) 0.80311(14) 0.55888(15) 0.0289(5) Uani 1 1 d . . . . .
H19_2 H 0.549071 0.753825 0.529995 0.035 Uiso 1 1 calc R U . . .
C20_2 C 0.57275(14) 0.82898(14) 0.64374(15) 0.0264(5) Uani 1 1 d . . . . .
C21_2 C 0.55116(14) 0.90120(14) 0.68711(14) 0.0244(4) Uani 1 1 d . . . . .
C22_2 C 0.59124(14) 0.93175(14) 0.77286(14) 0.0256(4) Uani 1 1 d . . . . .
C23_2 C 0.57288(15) 1.00507(15) 0.81315(15) 0.0277(5) Uani 1 1 d . . . . .
H23_2 H 0.603203 1.027119 0.870238 0.033 Uiso 1 1 calc R U . . .
C24_2 C 0.51053(15) 1.04708(15) 0.77119(15) 0.0285(5) Uani 1 1 d . . . . .
H24_2 H 0.498906 1.097641 0.799687 0.034 Uiso 1 1 calc R U . . .
C25_2 C 0.46527(14) 1.01548(14) 0.68799(14) 0.0254(4) Uani 1 1 d . . . . .
C26_2 C 0.34851(14) 1.09974(14) 0.68689(14) 0.0257(4) Uani 1 1 d . . . . .
C27_2 C 0.22535(15) 1.26283(15) 0.82286(14) 0.0272(5) Uani 1 1 d . . . . .
C28_2 C 0.18801(15) 1.33754(15) 0.71431(15) 0.0278(5) Uani 1 1 d . . . . .
C29_2 C 0.63849(16) 0.78395(15) 0.68828(15) 0.0302(5) Uani 1 1 d . . . . .
C30_2 C 0.65579(15) 0.88786(15) 0.81948(15) 0.0280(5) Uani 1 1 d . . . . .
C31_2 C 0.14612(15) 1.38092(15) 0.83511(15) 0.0283(5) Uani 1 1 d . . . . .
C32_2 C 0.18785(17) 1.45572(15) 0.88418(15) 0.0320(5) Uani 1 1 d . . . . .
C33_2 C 0.1456(2) 1.50551(17) 0.92914(16) 0.0390(6) Uani 1 1 d . . . . .
H33_2 H 0.172346 1.556675 0.964088 0.047 Uiso 1 1 calc R U . . .
C34_2 C 0.0655(2) 1.48176(18) 0.92378(18) 0.0428(7) Uani 1 1 d . . . . .
H34_2 H 0.037828 1.516725 0.954816 0.051 Uiso 1 1 calc R U . . .
C35_2 C 0.02555(18) 1.40774(18) 0.87375(18) 0.0391(6) Uani 1 1 d . . . . .
H35_2 H -0.029837 1.392551 0.870046 0.047 Uiso 1 1 calc R U . . .
C36_2 C 0.06529(16) 1.35476(16) 0.82842(16) 0.0321(5) Uani 1 1 d . . . . .
C37_2 C 0.27671(17) 1.48164(16) 0.89080(17) 0.0361(6) Uani 1 1 d . . . . .
H37_2 H 0.285292 1.454304 0.838231 0.043 Uiso 1 1 calc R U . A 1
C38_2 C 0.3403(4) 1.4547(4) 0.9615(3) 0.0376(13) Uani 0.801(19) 1 d . U P B 1
H38A_2 H 0.331458 1.396024 0.951293 0.056 Uiso 0.801(19) 1 calc R U P B 1
H38B_2 H 0.332648 1.481337 1.013436 0.056 Uiso 0.801(19) 1 calc R U P B 1
H38C_2 H 0.397606 1.469501 0.965093 0.056 Uiso 0.801(19) 1 calc R U P B 1
C39_2 C 0.2910(3) 1.5726(3) 0.9056(6) 0.0515(16) Uani 0.801(19) 1 d . U P B 1
H39A_2 H 0.345368 1.586094 0.901718 0.077 Uiso 0.801(19) 1 calc R U P B 1
H39B_2 H 0.290811 1.599708 0.960659 0.077 Uiso 0.801(19) 1 calc R U P B 1
H39C_2 H 0.245904 1.590466 0.864098 0.077 Uiso 0.801(19) 1 calc R U P B 1
C40_2 C 0.02181(16) 1.27348(17) 0.77174(17) 0.0357(6) Uani 1 1 d . . . . .
H40_2 H 0.066726 1.237851 0.764665 0.043 Uiso 1 1 calc R U . . .
C41_2 C -0.0316(3) 1.2316(2) 0.8065(2) 0.0633(10) Uani 1 1 d . . . . .
H41A_2 H -0.078540 1.263391 0.810900 0.095 Uiso 1 1 calc R U . . .
H41B_2 H 0.003070 1.226851 0.861256 0.095 Uiso 1 1 calc R U . . .
H41C_2 H -0.053760 1.177651 0.769847 0.095 Uiso 1 1 calc R U . . .
C42_2 C -0.0311(2) 1.2823(2) 0.68667(19) 0.0466(7) Uani 1 1 d . . . . .
H42A_2 H 0.003655 1.310753 0.665900 0.070 Uiso 1 1 calc R U . . .
H42B_2 H -0.078716 1.313148 0.690728 0.070 Uiso 1 1 calc R U . . .
H42C_2 H -0.052255 1.228679 0.648798 0.070 Uiso 1 1 calc R U . . .
C43_2 C 0.74219(15) 0.77632(14) 0.82154(15) 0.0292(5) Uani 1 1 d . . . . .
C44_2 C 0.82447(16) 0.79486(15) 0.82612(16) 0.0326(5) Uani 1 1 d . . . . .
C45_2 C 0.88934(17) 0.76337(16) 0.87954(17) 0.0370(6) Uani 1 1 d . . . . .
H45_2 H 0.945814 0.773693 0.883305 0.044 Uiso 1 1 calc R U . . .
C46_2 C 0.87241(17) 0.71750(16) 0.92685(17) 0.0371(6) Uani 1 1 d . . . . .
H46_2 H 0.917370 0.697930 0.963869 0.045 Uiso 1 1 calc R U . . .
C47_2 C 0.79001(17) 0.69984(16) 0.92058(16) 0.0351(6) Uani 1 1 d . . . . .
H47_2 H 0.779055 0.668188 0.953304 0.042 Uiso 1 1 calc R U . . .
C48_2 C 0.72313(16) 0.72827(15) 0.86654(15) 0.0314(5) Uani 1 1 d . . . . .
C49_2 C 0.84429(17) 0.84752(18) 0.77660(19) 0.0393(6) Uani 1 1 d . . . . .
H49_2 H 0.790565 0.867852 0.746915 0.047 Uiso 1 1 calc R U . . .
C50_2 C 0.8778(3) 0.7990(3) 0.7124(2) 0.0639(10) Uani 1 1 d . . . . .
H50A_2 H 0.836640 0.753277 0.676254 0.096 Uiso 1 1 calc R U . . .
H50B_2 H 0.930909 0.778774 0.739908 0.096 Uiso 1 1 calc R U . . .
H50C_2 H 0.887396 0.833500 0.679500 0.096 Uiso 1 1 calc R U . . .
C51_2 C 0.9054(3) 0.9204(3) 0.8330(3) 0.0669(10) Uani 1 1 d . . . . .
H51A_2 H 0.914353 0.955205 0.800027 0.100 Uiso 1 1 calc R U . . .
H51B_2 H 0.959169 0.902212 0.861857 0.100 Uiso 1 1 calc R U . . .
H51C_2 H 0.881852 0.950840 0.873254 0.100 Uiso 1 1 calc R U . . .
C52_2 C 0.63316(17) 0.70652(17) 0.85927(17) 0.0358(6) Uani 1 1 d . . . . .
H52_2 H 0.594734 0.732197 0.818041 0.043 Uiso 1 1 calc R U . . .
C53_2 C 0.6104(2) 0.6153(2) 0.8272(2) 0.0504(7) Uani 1 1 d . . . . .
H53A_2 H 0.613984 0.596640 0.772117 0.076 Uiso 1 1 calc R U . . .
H53B_2 H 0.552947 0.602406 0.824309 0.076 Uiso 1 1 calc R U . . .
H53C_2 H 0.649738 0.588216 0.864540 0.076 Uiso 1 1 calc R U . . .
C54_2 C 0.6189(2) 0.7392(2) 0.9408(2) 0.0501(7) Uani 1 1 d . . . . .
H54A_2 H 0.627771 0.798252 0.956963 0.075 Uiso 1 1 calc R U . . .
H54B_2 H 0.658651 0.717896 0.983419 0.075 Uiso 1 1 calc R U . . .
H54C_2 H 0.561179 0.722263 0.934227 0.075 Uiso 1 1 calc R U . . .
C38A_2 C 0.350(2) 1.487(2) 0.965(2) 0.064(7) Uani 0.199(19) 1 d . U P B 2
H38D_2 H 0.351952 1.435735 0.980382 0.095 Uiso 0.199(19) 1 calc R U P B 2
H38E_2 H 0.346995 1.530910 1.009983 0.095 Uiso 0.199(19) 1 calc R U P B 2
H38F_2 H 0.401694 1.496946 0.953638 0.095 Uiso 0.199(19) 1 calc R U P B 2
C39A_2 C 0.2816(16) 1.5609(14) 0.859(2) 0.055(5) Uani 0.199(19) 1 d . U P B 2
H39D_2 H 0.249432 1.548932 0.800244 0.083 Uiso 0.199(19) 1 calc R U P B 2
H39E_2 H 0.340517 1.577361 0.869544 0.083 Uiso 0.199(19) 1 calc R U P B 2
H39F_2 H 0.257944 1.604687 0.889245 0.083 Uiso 0.199(19) 1 calc R U P B 2
C1_3 C 0.5647(2) 0.4200(2) 0.5725(2) 0.0484(7) Uani 1 1 d . . . . .
H1A_3 H 0.503617 0.421889 0.556368 0.073 Uiso 1 1 calc R U . . .
H1B_3 H 0.591805 0.449845 0.630383 0.073 Uiso 1 1 calc R U . . .
H1C_3 H 0.577914 0.363712 0.565212 0.073 Uiso 1 1 calc R U . . .
C2_3 C 0.59667(17) 0.45777(16) 0.51944(19) 0.0383(6) Uani 1 1 d . . . . .
C3_3 C 0.57515(19) 0.42134(18) 0.4356(2) 0.0446(7) Uani 1 1 d . . . . .
H3_3 H 0.540533 0.371625 0.412105 0.053 Uiso 1 1 calc R U . . .
C4_3 C 0.6032(2) 0.45601(19) 0.3855(2) 0.0478(7) Uani 1 1 d . . . . .
H4_3 H 0.587825 0.430059 0.328419 0.057 Uiso 1 1 calc R U . . .
C5_3 C 0.65335(19) 0.52835(19) 0.4190(2) 0.0463(7) Uani 1 1 d . . . . .
H5_3 H 0.673143 0.552188 0.385299 0.056 Uiso 1 1 calc R U . . .
C6_3 C 0.67464(18) 0.56588(18) 0.5020(2) 0.0435(7) Uani 1 1 d . . . . .
H6_3 H 0.708871 0.615813 0.525158 0.052 Uiso 1 1 calc R U . . .
C7_3 C 0.64641(17) 0.53120(17) 0.55181(19) 0.0410(6) Uani 1 1 d . . . . .
H7_3 H 0.661184 0.557877 0.608643 0.049 Uiso 1 1 calc R U . . .
C1_4 C -0.06532(19) -0.11681(19) 0.4250(2) 0.0473(7) Uani 1 1 d . . . . .
H1A_4 H -0.089217 -0.113611 0.367829 0.071 Uiso 1 1 calc R U . . .
H1B_4 H -0.081570 -0.170353 0.428274 0.071 Uiso 1 1 calc R U . . .
H1C_4 H -0.003814 -0.107831 0.444026 0.071 Uiso 1 1 calc R U . . .
C2_4 C -0.09806(16) -0.05341(17) 0.47850(19) 0.0377(6) Uani 1 1 d . . . . .
C3_4 C -0.07919(18) -0.04934(18) 0.5616(2) 0.0431(7) Uani 1 1 d . . . . .
H3_4 H -0.045834 -0.087816 0.584474 0.052 Uiso 1 1 calc R U . . .
C4_4 C -0.1082(2) 0.0099(2) 0.6118(2) 0.0474(7) Uani 1 1 d . . . . .
H4_4 H -0.094842 0.011543 0.668218 0.057 Uiso 1 1 calc R U . . .
C5_4 C -0.15692(18) 0.06672(19) 0.5791(2) 0.0434(6) Uani 1 1 d . . . . .
H5_4 H -0.176668 0.107470 0.613164 0.052 Uiso 1 1 calc R U . . .
C6_4 C -0.17632(18) 0.06368(18) 0.4972(2) 0.0416(6) Uani 1 1 d . . . . .
H6_4 H -0.210157 0.102003 0.474607 0.050 Uiso 1 1 calc R U . . .
C7_4 C -0.14648(17) 0.00445(17) 0.44714(19) 0.0389(6) Uani 1 1 d . . . . .
H7_4 H -0.159365 0.003586 0.390924 0.047 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 C27_1 1.220(3) . ?
O2_1 C28_1 1.220(3) . ?
O3_1 C29_1 1.226(3) . ?
O4_1 C30_1 1.208(3) . ?
N1_1 C11_1 1.404(3) . ?
N1_1 C26_1 1.409(3) . ?
N1_1 C25_1 1.410(3) . ?
N2_1 C27_1 1.404(3) . ?
N2_1 C28_1 1.407(3) . ?
N2_1 C31_1 1.456(3) . ?
N3_1 C29_1 1.391(3) . ?
N3_1 C30_1 1.417(3) . ?
N3_1 C43_1 1.452(3) . ?
C1_1 C26_1 1.387(3) . ?
C1_1 C2_1 1.389(3) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.383(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.409(3) . ?
C3_1 C27_1 1.465(3) . ?
C4_1 C6_1 1.412(3) . ?
C4_1 C5_1 1.419(3) . ?
C5_1 C9_1 1.420(3) . ?
C5_1 C26_1 1.421(3) . ?
C6_1 C7_1 1.385(3) . ?
C6_1 C28_1 1.477(3) . ?
C7_1 C8_1 1.395(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.398(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.465(3) . ?
C10_1 C12_1 1.398(3) . ?
C10_1 C11_1 1.414(3) . ?
C11_1 C15_1 1.410(3) . ?
C12_1 C13_1 1.383(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.384(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.395(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.460(3) . ?
C16_1 C18_1 1.392(3) . ?
C16_1 C17_1 1.417(3) . ?
C17_1 C25_1 1.420(3) . ?
C17_1 C21_1 1.422(3) . ?
C18_1 C19_1 1.398(3) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.386(3) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.412(3) . ?
C20_1 C29_1 1.475(3) . ?
C21_1 C22_1 1.409(3) . ?
C22_1 C23_1 1.384(3) . ?
C22_1 C30_1 1.466(3) . ?
C23_1 C24_1 1.391(3) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.391(3) . ?
C24_1 H24_1 0.9500 . ?
C31_1 C32_1 1.398(4) . ?
C31_1 C36_1 1.399(4) . ?
C32_1 C33_1 1.396(4) . ?
C32_1 C37_1 1.521(4) . ?
C33_1 C34_1 1.395(4) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.382(4) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.402(3) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C40_1 1.517(4) . ?
C37_1 C38_1 1.488(5) . ?
C37_1 C39_1 1.514(5) . ?
C37_1 H37_1 1.0000 . ?
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 C42_1 1.510(4) . ?
C40_1 C41_1 1.518(5) . ?
C40_1 H40_1 1.0000 . ?
C41_1 H41A_1 0.9800 . ?
C41_1 H41B_1 0.9800 . ?
C41_1 H41C_1 0.9800 . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 C48_1 1.395(4) . ?
C43_1 C44_1 1.405(4) . ?
C44_1 C45_1 1.395(4) . ?
C44_1 C49_1 1.520(4) . ?
C45_1 C46_1 1.392(4) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.380(4) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.407(4) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C52_1 1.520(4) . ?
C49_1 C51_1 1.530(4) . ?
C49_1 C50_1 1.532(4) . ?
C49_1 H49_1 1.0000 . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
C51_1 H51A_1 0.9800 . ?
C51_1 H51B_1 0.9800 . ?
C51_1 H51C_1 0.9800 . ?
C52_1 C53_1 1.515(4) . ?
C52_1 C54_1 1.517(4) . ?
C52_1 H52_1 1.0000 . ?
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 . ?
O1_2 C27_2 1.213(3) . ?
O2_2 C28_2 1.228(3) . ?
O3_2 C29_2 1.220(3) . ?
O4_2 C30_2 1.214(3) . ?
N1_2 C11_2 1.403(3) . ?
N1_2 C26_2 1.409(3) . ?
N1_2 C25_2 1.412(3) . ?
N2_2 C28_2 1.395(3) . ?
N2_2 C27_2 1.411(3) . ?
N2_2 C31_2 1.457(3) . ?
N3_2 C29_2 1.406(3) . ?
N3_2 C30_2 1.410(3) . ?
N3_2 C43_2 1.450(3) . ?
C1_2 C2_2 1.391(3) . ?
C1_2 C26_2 1.391(3) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.382(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.410(3) . ?
C3_2 C27_2 1.466(3) . ?
C4_2 C6_2 1.418(3) . ?
C4_2 C5_2 1.421(3) . ?
C5_2 C9_2 1.418(3) . ?
C5_2 C26_2 1.424(3) . ?
C6_2 C7_2 1.382(3) . ?
C6_2 C28_2 1.470(3) . ?
C7_2 C8_2 1.398(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.392(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.460(3) . ?
C10_2 C12_2 1.397(3) . ?
C10_2 C11_2 1.412(3) . ?
C11_2 C15_2 1.411(3) . ?
C12_2 C13_2 1.385(3) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.389(3) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.398(3) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.471(3) . ?
C16_2 C18_2 1.395(3) . ?
C16_2 C17_2 1.419(3) . ?
C17_2 C21_2 1.421(3) . ?
C17_2 C25_2 1.426(3) . ?
C18_2 C19_2 1.400(3) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.384(3) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.412(3) . ?
C20_2 C29_2 1.478(3) . ?
C21_2 C22_2 1.408(3) . ?
C22_2 C23_2 1.381(3) . ?
C22_2 C30_2 1.469(3) . ?
C23_2 C24_2 1.392(3) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.387(3) . ?
C24_2 H24_2 0.9500 . ?
C31_2 C32_2 1.392(4) . ?
C31_2 C36_2 1.398(4) . ?
C32_2 C33_2 1.395(4) . ?
C32_2 C37_2 1.527(4) . ?
C33_2 C34_2 1.381(5) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.377(4) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.396(4) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C40_2 1.519(4) . ?
C37_2 C38A_2 1.46(3) . ?
C37_2 C39_2 1.522(5) . ?
C37_2 C38_2 1.532(6) . ?
C37_2 C39A_2 1.61(2) . ?
C37_2 H37_2 1.0000 . ?
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 C41_2 1.525(4) . ?
C40_2 C42_2 1.528(4) . ?
C40_2 H40_2 1.0000 . ?
C41_2 H41A_2 0.9800 . ?
C41_2 H41B_2 0.9800 . ?
C41_2 H41C_2 0.9800 . ?
C42_2 H42A_2 0.9800 . ?
C42_2 H42B_2 0.9800 . ?
C42_2 H42C_2 0.9800 . ?
C43_2 C48_2 1.391(4) . ?
C43_2 C44_2 1.401(4) . ?
C44_2 C45_2 1.401(4) . ?
C44_2 C49_2 1.520(4) . ?
C45_2 C46_2 1.382(4) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.390(4) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.398(4) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C52_2 1.524(4) . ?
C49_2 C50_2 1.519(4) . ?
C49_2 C51_2 1.523(5) . ?
C49_2 H49_2 1.0000 . ?
C50_2 H50A_2 0.9800 . ?
C50_2 H50B_2 0.9800 . ?
C50_2 H50C_2 0.9800 . ?
C51_2 H51A_2 0.9800 . ?
C51_2 H51B_2 0.9800 . ?
C51_2 H51C_2 0.9800 . ?
C52_2 C54_2 1.527(4) . ?
C52_2 C53_2 1.528(4) . ?
C52_2 H52_2 1.0000 . ?
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 . ?
C38A_2 H38D_2 0.9800 . ?
C38A_2 H38E_2 0.9800 . ?
C38A_2 H38F_2 0.9800 . ?
C39A_2 H39D_2 0.9800 . ?
C39A_2 H39E_2 0.9800 . ?
C39A_2 H39F_2 0.9800 . ?
C1_3 C2_3 1.504(4) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_3 1.391(4) . ?
C2_3 C7_3 1.392(4) . ?
C3_3 C4_3 1.391(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.381(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.383(5) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.387(5) . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?
C1_4 C2_4 1.502(4) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C7_4 1.395(4) . ?
C2_4 C3_4 1.395(4) . ?
C3_4 C4_4 1.389(5) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.392(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.375(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.397(4) . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7_4 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
C11_1 N1_1 C26_1 119.42(19) . . ?
C11_1 N1_1 C25_1 119.73(19) . . ?
C26_1 N1_1 C25_1 120.85(19) . . ?
C27_1 N2_1 C28_1 125.18(19) . . ?
C27_1 N2_1 C31_1 114.90(19) . . ?
C28_1 N2_1 C31_1 119.52(19) . . ?
C29_1 N3_1 C30_1 124.9(2) . . ?
C29_1 N3_1 C43_1 119.06(19) . . ?
C30_1 N3_1 C43_1 116.05(19) . . ?
C26_1 C1_1 C2_1 120.2(2) . . ?
C26_1 C1_1 H1_1 119.9 . . ?
C2_1 C1_1 H1_1 119.9 . . ?
C3_1 C2_1 C1_1 120.8(2) . . ?
C3_1 C2_1 H2_1 119.6 . . ?
C1_1 C2_1 H2_1 119.6 . . ?
C2_1 C3_1 C4_1 120.0(2) . . ?
C2_1 C3_1 C27_1 119.5(2) . . ?
C4_1 C3_1 C27_1 120.3(2) . . ?
C3_1 C4_1 C6_1 121.1(2) . . ?
C3_1 C4_1 C5_1 119.5(2) . . ?
C6_1 C4_1 C5_1 119.3(2) . . ?
C4_1 C5_1 C9_1 120.2(2) . . ?
C4_1 C5_1 C26_1 118.6(2) . . ?
C9_1 C5_1 C26_1 121.1(2) . . ?
C7_1 C6_1 C4_1 119.7(2) . . ?
C7_1 C6_1 C28_1 120.2(2) . . ?
C4_1 C6_1 C28_1 120.0(2) . . ?
C6_1 C7_1 C8_1 121.1(2) . . ?
C6_1 C7_1 H7_1 119.5 . . ?
C8_1 C7_1 H7_1 119.5 . . ?
C7_1 C8_1 C9_1 120.9(2) . . ?
C7_1 C8_1 H8_1 119.6 . . ?
C9_1 C8_1 H8_1 119.6 . . ?
C8_1 C9_1 C5_1 118.6(2) . . ?
C8_1 C9_1 C10_1 124.1(2) . . ?
C5_1 C9_1 C10_1 117.2(2) . . ?
C12_1 C10_1 C11_1 118.2(2) . . ?
C12_1 C10_1 C9_1 122.2(2) . . ?
C11_1 C10_1 C9_1 119.6(2) . . ?
N1_1 C11_1 C15_1 119.6(2) . . ?
N1_1 C11_1 C10_1 119.5(2) . . ?
C15_1 C11_1 C10_1 120.9(2) . . ?
C13_1 C12_1 C10_1 121.2(2) . . ?
C13_1 C12_1 H12_1 119.4 . . ?
C10_1 C12_1 H12_1 119.4 . . ?
C12_1 C13_1 C14_1 120.1(2) . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C13_1 C14_1 C15_1 121.2(2) . . ?
C13_1 C14_1 H14_1 119.4 . . ?
C15_1 C14_1 H14_1 119.4 . . ?
C14_1 C15_1 C11_1 118.4(2) . . ?
C14_1 C15_1 C16_1 122.2(2) . . ?
C11_1 C15_1 C16_1 119.3(2) . . ?
C18_1 C16_1 C17_1 118.7(2) . . ?
C18_1 C16_1 C15_1 124.0(2) . . ?
C17_1 C16_1 C15_1 117.2(2) . . ?
C16_1 C17_1 C25_1 121.4(2) . . ?
C16_1 C17_1 C21_1 120.4(2) . . ?
C25_1 C17_1 C21_1 118.2(2) . . ?
C16_1 C18_1 C19_1 120.7(2) . . ?
C16_1 C18_1 H18_1 119.7 . . ?
C19_1 C18_1 H18_1 119.7 . . ?
C20_1 C19_1 C18_1 121.1(2) . . ?
C20_1 C19_1 H19_1 119.5 . . ?
C18_1 C19_1 H19_1 119.5 . . ?
C19_1 C20_1 C21_1 119.8(2) . . ?
C19_1 C20_1 C29_1 120.7(2) . . ?
C21_1 C20_1 C29_1 119.5(2) . . ?
C22_1 C21_1 C20_1 120.8(2) . . ?
C22_1 C21_1 C17_1 120.3(2) . . ?
C20_1 C21_1 C17_1 118.9(2) . . ?
C23_1 C22_1 C21_1 119.4(2) . . ?
C23_1 C22_1 C30_1 119.5(2) . . ?
C21_1 C22_1 C30_1 121.1(2) . . ?
C22_1 C23_1 C24_1 121.1(2) . . ?
C22_1 C23_1 H23_1 119.4 . . ?
C24_1 C23_1 H23_1 119.4 . . ?
C25_1 C24_1 C23_1 120.2(2) . . ?
C25_1 C24_1 H24_1 119.9 . . ?
C23_1 C24_1 H24_1 119.9 . . ?
C24_1 C25_1 N1_1 122.4(2) . . ?
C24_1 C25_1 C17_1 120.0(2) . . ?
N1_1 C25_1 C17_1 117.6(2) . . ?
C1_1 C26_1 N1_1 121.8(2) . . ?
C1_1 C26_1 C5_1 120.0(2) . . ?
N1_1 C26_1 C5_1 118.1(2) . . ?
O1_1 C27_1 N2_1 120.0(2) . . ?
O1_1 C27_1 C3_1 123.2(2) . . ?
N2_1 C27_1 C3_1 116.8(2) . . ?
O2_1 C28_1 N2_1 120.2(2) . . ?
O2_1 C28_1 C6_1 123.2(2) . . ?
N2_1 C28_1 C6_1 116.5(2) . . ?
O3_1 C29_1 N3_1 119.4(2) . . ?
O3_1 C29_1 C20_1 122.9(2) . . ?
N3_1 C29_1 C20_1 117.7(2) . . ?
O4_1 C30_1 N3_1 120.1(2) . . ?
O4_1 C30_1 C22_1 123.9(2) . . ?
N3_1 C30_1 C22_1 116.0(2) . . ?
C32_1 C31_1 C36_1 123.9(2) . . ?
C32_1 C31_1 N2_1 118.2(2) . . ?
C36_1 C31_1 N2_1 117.5(2) . . ?
C33_1 C32_1 C31_1 116.9(2) . . ?
C33_1 C32_1 C37_1 120.3(2) . . ?
C31_1 C32_1 C37_1 122.8(2) . . ?
C34_1 C33_1 C32_1 120.8(2) . . ?
C34_1 C33_1 H33_1 119.6 . . ?
C32_1 C33_1 H33_1 119.6 . . ?
C35_1 C34_1 C33_1 120.7(2) . . ?
C35_1 C34_1 H34_1 119.6 . . ?
C33_1 C34_1 H34_1 119.6 . . ?
C34_1 C35_1 C36_1 120.7(2) . . ?
C34_1 C35_1 H35_1 119.7 . . ?
C36_1 C35_1 H35_1 119.7 . . ?
C31_1 C36_1 C35_1 117.0(2) . . ?
C31_1 C36_1 C40_1 122.3(2) . . ?
C35_1 C36_1 C40_1 120.6(2) . . ?
C38_1 C37_1 C39_1 110.9(4) . . ?
C38_1 C37_1 C32_1 113.3(3) . . ?
C39_1 C37_1 C32_1 110.0(3) . . ?
C38_1 C37_1 H37_1 107.4 . . ?
C39_1 C37_1 H37_1 107.4 . . ?
C32_1 C37_1 H37_1 107.4 . . ?
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 . . ?
C42_1 C40_1 C36_1 111.9(3) . . ?
C42_1 C40_1 C41_1 112.2(3) . . ?
C36_1 C40_1 C41_1 110.6(3) . . ?
C42_1 C40_1 H40_1 107.3 . . ?
C36_1 C40_1 H40_1 107.3 . . ?
C41_1 C40_1 H40_1 107.3 . . ?
C40_1 C41_1 H41A_1 109.5 . . ?
C40_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
C40_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
C40_1 C42_1 H42A_1 109.5 . . ?
C40_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C40_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C48_1 C43_1 C44_1 123.5(2) . . ?
C48_1 C43_1 N3_1 118.5(2) . . ?
C44_1 C43_1 N3_1 117.9(2) . . ?
C45_1 C44_1 C43_1 117.0(2) . . ?
C45_1 C44_1 C49_1 122.0(2) . . ?
C43_1 C44_1 C49_1 121.0(2) . . ?
C46_1 C45_1 C44_1 120.8(3) . . ?
C46_1 C45_1 H45_1 119.6 . . ?
C44_1 C45_1 H45_1 119.6 . . ?
C47_1 C46_1 C45_1 120.9(3) . . ?
C47_1 C46_1 H46_1 119.6 . . ?
C45_1 C46_1 H46_1 119.6 . . ?
C46_1 C47_1 C48_1 120.6(3) . . ?
C46_1 C47_1 H47_1 119.7 . . ?
C48_1 C47_1 H47_1 119.7 . . ?
C43_1 C48_1 C47_1 117.2(3) . . ?
C43_1 C48_1 C52_1 122.1(2) . . ?
C47_1 C48_1 C52_1 120.7(2) . . ?
C44_1 C49_1 C51_1 110.6(2) . . ?
C44_1 C49_1 C50_1 113.6(2) . . ?
C51_1 C49_1 C50_1 110.0(2) . . ?
C44_1 C49_1 H49_1 107.4 . . ?
C51_1 C49_1 H49_1 107.4 . . ?
C50_1 C49_1 H49_1 107.4 . . ?
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 . . ?
C49_1 C51_1 H51A_1 109.5 . . ?
C49_1 C51_1 H51B_1 109.5 . . ?
H51A_1 C51_1 H51B_1 109.5 . . ?
C49_1 C51_1 H51C_1 109.5 . . ?
H51A_1 C51_1 H51C_1 109.5 . . ?
H51B_1 C51_1 H51C_1 109.5 . . ?
C53_1 C52_1 C54_1 110.8(3) . . ?
C53_1 C52_1 C48_1 112.2(3) . . ?
C54_1 C52_1 C48_1 111.7(2) . . ?
C53_1 C52_1 H52_1 107.3 . . ?
C54_1 C52_1 H52_1 107.3 . . ?
C48_1 C52_1 H52_1 107.3 . . ?
C52_1 C53_1 H53A_1 109.5 . . ?
C52_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C52_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C52_1 C54_1 H54A_1 109.5 . . ?
C52_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
C52_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
C11_2 N1_2 C26_2 119.67(19) . . ?
C11_2 N1_2 C25_2 119.52(19) . . ?
C26_2 N1_2 C25_2 120.81(19) . . ?
C28_2 N2_2 C27_2 125.4(2) . . ?
C28_2 N2_2 C31_2 117.90(19) . . ?
C27_2 N2_2 C31_2 116.63(19) . . ?
C29_2 N3_2 C30_2 124.9(2) . . ?
C29_2 N3_2 C43_2 119.83(19) . . ?
C30_2 N3_2 C43_2 115.16(19) . . ?
C2_2 C1_2 C26_2 120.0(2) . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C26_2 C1_2 H1_2 120.0 . . ?
C3_2 C2_2 C1_2 121.3(2) . . ?
C3_2 C2_2 H2_2 119.4 . . ?
C1_2 C2_2 H2_2 119.4 . . ?
C2_2 C3_2 C4_2 119.6(2) . . ?
C2_2 C3_2 C27_2 119.5(2) . . ?
C4_2 C3_2 C27_2 120.8(2) . . ?
C3_2 C4_2 C6_2 121.2(2) . . ?
C3_2 C4_2 C5_2 120.2(2) . . ?
C6_2 C4_2 C5_2 118.6(2) . . ?
C9_2 C5_2 C4_2 120.3(2) . . ?
C9_2 C5_2 C26_2 121.5(2) . . ?
C4_2 C5_2 C26_2 118.2(2) . . ?
C7_2 C6_2 C4_2 120.0(2) . . ?
C7_2 C6_2 C28_2 120.8(2) . . ?
C4_2 C6_2 C28_2 119.1(2) . . ?
C6_2 C7_2 C8_2 121.1(2) . . ?
C6_2 C7_2 H7_2 119.4 . . ?
C8_2 C7_2 H7_2 119.4 . . ?
C9_2 C8_2 C7_2 120.5(2) . . ?
C9_2 C8_2 H8_2 119.7 . . ?
C7_2 C8_2 H8_2 119.7 . . ?
C8_2 C9_2 C5_2 119.0(2) . . ?
C8_2 C9_2 C10_2 124.1(2) . . ?
C5_2 C9_2 C10_2 116.9(2) . . ?
C12_2 C10_2 C11_2 118.5(2) . . ?
C12_2 C10_2 C9_2 121.9(2) . . ?
C11_2 C10_2 C9_2 119.5(2) . . ?
N1_2 C11_2 C15_2 119.5(2) . . ?
N1_2 C11_2 C10_2 119.5(2) . . ?
C15_2 C11_2 C10_2 121.0(2) . . ?
C13_2 C12_2 C10_2 121.1(2) . . ?
C13_2 C12_2 H12_2 119.4 . . ?
C10_2 C12_2 H12_2 119.4 . . ?
C12_2 C13_2 C14_2 119.9(2) . . ?
C12_2 C13_2 H13_2 120.1 . . ?
C14_2 C13_2 H13_2 120.1 . . ?
C13_2 C14_2 C15_2 121.3(2) . . ?
C13_2 C14_2 H14_2 119.4 . . ?
C15_2 C14_2 H14_2 119.4 . . ?
C14_2 C15_2 C11_2 118.2(2) . . ?
C14_2 C15_2 C16_2 122.2(2) . . ?
C11_2 C15_2 C16_2 119.6(2) . . ?
C18_2 C16_2 C17_2 118.5(2) . . ?
C18_2 C16_2 C15_2 124.1(2) . . ?
C17_2 C16_2 C15_2 117.3(2) . . ?
C16_2 C17_2 C21_2 120.4(2) . . ?
C16_2 C17_2 C25_2 120.9(2) . . ?
C21_2 C17_2 C25_2 118.6(2) . . ?
C16_2 C18_2 C19_2 120.8(2) . . ?
C16_2 C18_2 H18_2 119.6 . . ?
C19_2 C18_2 H18_2 119.6 . . ?
C20_2 C19_2 C18_2 121.2(2) . . ?
C20_2 C19_2 H19_2 119.4 . . ?
C18_2 C19_2 H19_2 119.4 . . ?
C19_2 C20_2 C21_2 119.6(2) . . ?
C19_2 C20_2 C29_2 120.2(2) . . ?
C21_2 C20_2 C29_2 120.0(2) . . ?
C22_2 C21_2 C20_2 121.2(2) . . ?
C22_2 C21_2 C17_2 119.6(2) . . ?
C20_2 C21_2 C17_2 119.2(2) . . ?
C23_2 C22_2 C21_2 120.1(2) . . ?
C23_2 C22_2 C30_2 119.5(2) . . ?
C21_2 C22_2 C30_2 120.3(2) . . ?
C22_2 C23_2 C24_2 120.8(2) . . ?
C22_2 C23_2 H23_2 119.6 . . ?
C24_2 C23_2 H23_2 119.6 . . ?
C25_2 C24_2 C23_2 120.3(2) . . ?
C25_2 C24_2 H24_2 119.8 . . ?
C23_2 C24_2 H24_2 119.8 . . ?
C24_2 C25_2 N1_2 122.0(2) . . ?
C24_2 C25_2 C17_2 119.9(2) . . ?
N1_2 C25_2 C17_2 118.1(2) . . ?
C1_2 C26_2 N1_2 122.3(2) . . ?
C1_2 C26_2 C5_2 120.2(2) . . ?
N1_2 C26_2 C5_2 117.5(2) . . ?
O1_2 C27_2 N2_2 120.0(2) . . ?
O1_2 C27_2 C3_2 124.1(2) . . ?
N2_2 C27_2 C3_2 115.9(2) . . ?
O2_2 C28_2 N2_2 119.8(2) . . ?
O2_2 C28_2 C6_2 122.7(2) . . ?
N2_2 C28_2 C6_2 117.5(2) . . ?
O3_2 C29_2 N3_2 120.0(2) . . ?
O3_2 C29_2 C20_2 123.3(2) . . ?
N3_2 C29_2 C20_2 116.7(2) . . ?
O4_2 C30_2 N3_2 119.7(2) . . ?
O4_2 C30_2 C22_2 123.5(2) . . ?
N3_2 C30_2 C22_2 116.8(2) . . ?
C32_2 C31_2 C36_2 123.5(2) . . ?
C32_2 C31_2 N2_2 118.5(2) . . ?
C36_2 C31_2 N2_2 117.9(2) . . ?
C31_2 C32_2 C33_2 116.9(3) . . ?
C31_2 C32_2 C37_2 122.0(2) . . ?
C33_2 C32_2 C37_2 121.2(2) . . ?
C34_2 C33_2 C32_2 121.2(3) . . ?
C34_2 C33_2 H33_2 119.4 . . ?
C32_2 C33_2 H33_2 119.4 . . ?
C35_2 C34_2 C33_2 120.5(3) . . ?
C35_2 C34_2 H34_2 119.8 . . ?
C33_2 C34_2 H34_2 119.8 . . ?
C34_2 C35_2 C36_2 120.9(3) . . ?
C34_2 C35_2 H35_2 119.5 . . ?
C36_2 C35_2 H35_2 119.5 . . ?
C35_2 C36_2 C31_2 117.0(3) . . ?
C35_2 C36_2 C40_2 121.8(2) . . ?
C31_2 C36_2 C40_2 121.1(2) . . ?
C38A_2 C37_2 C32_2 122.6(15) . . ?
C39_2 C37_2 C32_2 111.8(3) . . ?
C39_2 C37_2 C38_2 109.8(3) . . ?
C32_2 C37_2 C38_2 108.9(3) . . ?
C38A_2 C37_2 C39A_2 108.8(14) . . ?
C32_2 C37_2 C39A_2 113.1(9) . . ?
C39_2 C37_2 H37_2 108.8 . . ?
C32_2 C37_2 H37_2 108.8 . . ?
C38_2 C37_2 H37_2 108.8 . . ?
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 . . ?
C36_2 C40_2 C41_2 113.3(2) . . ?
C36_2 C40_2 C42_2 110.6(2) . . ?
C41_2 C40_2 C42_2 110.5(3) . . ?
C36_2 C40_2 H40_2 107.4 . . ?
C41_2 C40_2 H40_2 107.4 . . ?
C42_2 C40_2 H40_2 107.4 . . ?
C40_2 C41_2 H41A_2 109.5 . . ?
C40_2 C41_2 H41B_2 109.5 . . ?
H41A_2 C41_2 H41B_2 109.5 . . ?
C40_2 C41_2 H41C_2 109.5 . . ?
H41A_2 C41_2 H41C_2 109.5 . . ?
H41B_2 C41_2 H41C_2 109.5 . . ?
C40_2 C42_2 H42A_2 109.5 . . ?
C40_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C40_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C48_2 C43_2 C44_2 123.0(2) . . ?
C48_2 C43_2 N3_2 118.7(2) . . ?
C44_2 C43_2 N3_2 118.0(2) . . ?
C43_2 C44_2 C45_2 117.2(2) . . ?
C43_2 C44_2 C49_2 122.4(2) . . ?
C45_2 C44_2 C49_2 120.4(2) . . ?
C46_2 C45_2 C44_2 121.0(3) . . ?
C46_2 C45_2 H45_2 119.5 . . ?
C44_2 C45_2 H45_2 119.5 . . ?
C45_2 C46_2 C47_2 120.4(2) . . ?
C45_2 C46_2 H46_2 119.8 . . ?
C47_2 C46_2 H46_2 119.8 . . ?
C46_2 C47_2 C48_2 120.5(3) . . ?
C46_2 C47_2 H47_2 119.7 . . ?
C48_2 C47_2 H47_2 119.7 . . ?
C43_2 C48_2 C47_2 117.8(2) . . ?
C43_2 C48_2 C52_2 122.6(2) . . ?
C47_2 C48_2 C52_2 119.6(2) . . ?
C50_2 C49_2 C44_2 111.0(3) . . ?
C50_2 C49_2 C51_2 111.3(3) . . ?
C44_2 C49_2 C51_2 111.0(3) . . ?
C50_2 C49_2 H49_2 107.8 . . ?
C44_2 C49_2 H49_2 107.8 . . ?
C51_2 C49_2 H49_2 107.8 . . ?
C49_2 C50_2 H50A_2 109.5 . . ?
C49_2 C50_2 H50B_2 109.5 . . ?
H50A_2 C50_2 H50B_2 109.5 . . ?
C49_2 C50_2 H50C_2 109.5 . . ?
H50A_2 C50_2 H50C_2 109.5 . . ?
H50B_2 C50_2 H50C_2 109.5 . . ?
C49_2 C51_2 H51A_2 109.5 . . ?
C49_2 C51_2 H51B_2 109.5 . . ?
H51A_2 C51_2 H51B_2 109.5 . . ?
C49_2 C51_2 H51C_2 109.5 . . ?
H51A_2 C51_2 H51C_2 109.5 . . ?
H51B_2 C51_2 H51C_2 109.5 . . ?
C48_2 C52_2 C54_2 111.9(2) . . ?
C48_2 C52_2 C53_2 110.7(2) . . ?
C54_2 C52_2 C53_2 111.0(3) . . ?
C48_2 C52_2 H52_2 107.7 . . ?
C54_2 C52_2 H52_2 107.7 . . ?
C53_2 C52_2 H52_2 107.7 . . ?
C52_2 C53_2 H53A_2 109.5 . . ?
C52_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
C52_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C52_2 C54_2 H54A_2 109.5 . . ?
C52_2 C54_2 H54B_2 109.5 . . ?
H54A_2 C54_2 H54B_2 109.5 . . ?
C52_2 C54_2 H54C_2 109.5 . . ?
H54A_2 C54_2 H54C_2 109.5 . . ?
H54B_2 C54_2 H54C_2 109.5 . . ?
C37_2 C38A_2 H38D_2 109.5 . . ?
C37_2 C38A_2 H38E_2 109.5 . . ?
H38D_2 C38A_2 H38E_2 109.5 . . ?
C37_2 C38A_2 H38F_2 109.5 . . ?
H38D_2 C38A_2 H38F_2 109.5 . . ?
H38E_2 C38A_2 H38F_2 109.5 . . ?
C37_2 C39A_2 H39D_2 109.5 . . ?
C37_2 C39A_2 H39E_2 109.5 . . ?
H39D_2 C39A_2 H39E_2 109.5 . . ?
C37_2 C39A_2 H39F_2 109.5 . . ?
H39D_2 C39A_2 H39F_2 109.5 . . ?
H39E_2 C39A_2 H39F_2 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C3_3 C2_3 C7_3 117.9(3) . . ?
C3_3 C2_3 C1_3 120.8(3) . . ?
C7_3 C2_3 C1_3 121.3(3) . . ?
C4_3 C3_3 C2_3 121.5(3) . . ?
C4_3 C3_3 H3_3 119.2 . . ?
C2_3 C3_3 H3_3 119.2 . . ?
C5_3 C4_3 C3_3 119.7(3) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 119.6(3) . . ?
C4_3 C5_3 H5_3 120.2 . . ?
C6_3 C5_3 H5_3 120.2 . . ?
C5_3 C6_3 C7_3 120.5(3) . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C7_3 C6_3 H6_3 119.7 . . ?
C6_3 C7_3 C2_3 120.8(3) . . ?
C6_3 C7_3 H7_3 119.6 . . ?
C2_3 C7_3 H7_3 119.6 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C7_4 C2_4 C3_4 117.9(3) . . ?
C7_4 C2_4 C1_4 121.1(3) . . ?
C3_4 C2_4 C1_4 121.0(3) . . ?
C4_4 C3_4 C2_4 121.3(3) . . ?
C4_4 C3_4 H3_4 119.3 . . ?
C2_4 C3_4 H3_4 119.3 . . ?
C3_4 C4_4 C5_4 119.9(3) . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C6_4 C5_4 C4_4 119.7(3) . . ?
C6_4 C5_4 H5_4 120.1 . . ?
C4_4 C5_4 H5_4 120.1 . . ?
C5_4 C6_4 C7_4 120.3(3) . . ?
C5_4 C6_4 H6_4 119.9 . . ?
C7_4 C6_4 H6_4 119.9 . . ?
C2_4 C7_4 C6_4 120.9(3) . . ?
C2_4 C7_4 H7_4 119.5 . . ?
C6_4 C7_4 H7_4 119.5 . . ?

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
C26_1 C1_1 C2_1 C3_1 -0.3(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 5.9(4) . . . . ?
C1_1 C2_1 C3_1 C27_1 -178.1(2) . . . . ?
C2_1 C3_1 C4_1 C6_1 174.6(2) . . . . ?
C27_1 C3_1 C4_1 C6_1 -1.4(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -3.2(3) . . . . ?
C27_1 C3_1 C4_1 C5_1 -179.2(2) . . . . ?
C3_1 C4_1 C5_1 C9_1 172.1(2) . . . . ?
C6_1 C4_1 C5_1 C9_1 -5.8(3) . . . . ?
C3_1 C4_1 C5_1 C26_1 -4.8(3) . . . . ?
C6_1 C4_1 C5_1 C26_1 177.4(2) . . . . ?
C3_1 C4_1 C6_1 C7_1 -175.5(2) . . . . ?
C5_1 C4_1 C6_1 C7_1 2.3(3) . . . . ?
C3_1 C4_1 C6_1 C28_1 0.8(3) . . . . ?
C5_1 C4_1 C6_1 C28_1 178.6(2) . . . . ?
C4_1 C6_1 C7_1 C8_1 1.5(4) . . . . ?
C28_1 C6_1 C7_1 C8_1 -174.8(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 -1.9(4) . . . . ?
C7_1 C8_1 C9_1 C5_1 -1.5(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 173.4(2) . . . . ?
C4_1 C5_1 C9_1 C8_1 5.3(3) . . . . ?
C26_1 C5_1 C9_1 C8_1 -177.9(2) . . . . ?
C4_1 C5_1 C9_1 C10_1 -170.0(2) . . . . ?
C26_1 C5_1 C9_1 C10_1 6.8(3) . . . . ?
C8_1 C9_1 C10_1 C12_1 -8.1(4) . . . . ?
C5_1 C9_1 C10_1 C12_1 167.0(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 173.2(2) . . . . ?
C5_1 C9_1 C10_1 C11_1 -11.8(3) . . . . ?
C26_1 N1_1 C11_1 C15_1 -159.4(2) . . . . ?
C25_1 N1_1 C11_1 C15_1 19.9(3) . . . . ?
C26_1 N1_1 C11_1 C10_1 20.9(3) . . . . ?
C25_1 N1_1 C11_1 C10_1 -159.9(2) . . . . ?
C12_1 C10_1 C11_1 N1_1 179.4(2) . . . . ?
C9_1 C10_1 C11_1 N1_1 -1.8(3) . . . . ?
C12_1 C10_1 C11_1 C15_1 -0.3(3) . . . . ?
C9_1 C10_1 C11_1 C15_1 178.5(2) . . . . ?
C11_1 C10_1 C12_1 C13_1 -1.9(3) . . . . ?
C9_1 C10_1 C12_1 C13_1 179.3(2) . . . . ?
C10_1 C12_1 C13_1 C14_1 2.3(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.4(4) . . . . ?
C13_1 C14_1 C15_1 C11_1 -1.8(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 -179.7(2) . . . . ?
N1_1 C11_1 C15_1 C14_1 -177.6(2) . . . . ?
C10_1 C11_1 C15_1 C14_1 2.1(3) . . . . ?
N1_1 C11_1 C15_1 C16_1 0.4(3) . . . . ?
C10_1 C11_1 C15_1 C16_1 -179.8(2) . . . . ?
C14_1 C15_1 C16_1 C18_1 -13.4(3) . . . . ?
C11_1 C15_1 C16_1 C18_1 168.7(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 163.4(2) . . . . ?
C11_1 C15_1 C16_1 C17_1 -14.6(3) . . . . ?
C18_1 C16_1 C17_1 C25_1 -174.0(2) . . . . ?
C15_1 C16_1 C17_1 C25_1 9.1(3) . . . . ?
C18_1 C16_1 C17_1 C21_1 7.3(3) . . . . ?
C15_1 C16_1 C17_1 C21_1 -169.6(2) . . . . ?
C17_1 C16_1 C18_1 C19_1 -3.6(3) . . . . ?
C15_1 C16_1 C18_1 C19_1 173.1(2) . . . . ?
C16_1 C18_1 C19_1 C20_1 -1.6(4) . . . . ?
C18_1 C19_1 C20_1 C21_1 3.2(4) . . . . ?
C18_1 C19_1 C20_1 C29_1 -174.7(2) . . . . ?
C19_1 C20_1 C21_1 C22_1 -179.3(2) . . . . ?
C29_1 C20_1 C21_1 C22_1 -1.5(3) . . . . ?
C19_1 C20_1 C21_1 C17_1 0.5(3) . . . . ?
C29_1 C20_1 C21_1 C17_1 178.4(2) . . . . ?
C16_1 C17_1 C21_1 C22_1 174.1(2) . . . . ?
C25_1 C17_1 C21_1 C22_1 -4.7(3) . . . . ?
C16_1 C17_1 C21_1 C20_1 -5.8(3) . . . . ?
C25_1 C17_1 C21_1 C20_1 175.5(2) . . . . ?
C20_1 C21_1 C22_1 C23_1 178.0(2) . . . . ?
C17_1 C21_1 C22_1 C23_1 -1.8(3) . . . . ?
C20_1 C21_1 C22_1 C30_1 -0.1(3) . . . . ?
C17_1 C21_1 C22_1 C30_1 -180.0(2) . . . . ?
C21_1 C22_1 C23_1 C24_1 3.7(4) . . . . ?
C30_1 C22_1 C23_1 C24_1 -178.2(2) . . . . ?
C22_1 C23_1 C24_1 C25_1 1.2(4) . . . . ?
C23_1 C24_1 C25_1 N1_1 172.6(2) . . . . ?
C23_1 C24_1 C25_1 C17_1 -7.9(4) . . . . ?
C11_1 N1_1 C25_1 C24_1 154.4(2) . . . . ?
C26_1 N1_1 C25_1 C24_1 -26.4(3) . . . . ?
C11_1 N1_1 C25_1 C17_1 -25.1(3) . . . . ?
C26_1 N1_1 C25_1 C17_1 154.1(2) . . . . ?
C16_1 C17_1 C25_1 C24_1 -169.2(2) . . . . ?
C21_1 C17_1 C25_1 C24_1 9.5(3) . . . . ?
C16_1 C17_1 C25_1 N1_1 10.3(3) . . . . ?
C21_1 C17_1 C25_1 N1_1 -170.9(2) . . . . ?
C2_1 C1_1 C26_1 N1_1 174.1(2) . . . . ?
C2_1 C1_1 C26_1 C5_1 -7.9(4) . . . . ?
C11_1 N1_1 C26_1 C1_1 152.3(2) . . . . ?
C25_1 N1_1 C26_1 C1_1 -27.0(3) . . . . ?
C11_1 N1_1 C26_1 C5_1 -25.7(3) . . . . ?
C25_1 N1_1 C26_1 C5_1 155.0(2) . . . . ?
C4_1 C5_1 C26_1 C1_1 10.4(3) . . . . ?
C9_1 C5_1 C26_1 C1_1 -166.5(2) . . . . ?
C4_1 C5_1 C26_1 N1_1 -171.6(2) . . . . ?
C9_1 C5_1 C26_1 N1_1 11.6(3) . . . . ?
C28_1 N2_1 C27_1 O1_1 -176.7(2) . . . . ?
C31_1 N2_1 C27_1 O1_1 -3.9(3) . . . . ?
C28_1 N2_1 C27_1 C3_1 2.6(3) . . . . ?
C31_1 N2_1 C27_1 C3_1 175.3(2) . . . . ?
C2_1 C3_1 C27_1 O1_1 3.0(4) . . . . ?
C4_1 C3_1 C27_1 O1_1 179.0(2) . . . . ?
C2_1 C3_1 C27_1 N2_1 -176.2(2) . . . . ?
C4_1 C3_1 C27_1 N2_1 -0.2(3) . . . . ?
C27_1 N2_1 C28_1 O2_1 175.4(2) . . . . ?
C31_1 N2_1 C28_1 O2_1 3.0(4) . . . . ?
C27_1 N2_1 C28_1 C6_1 -3.1(3) . . . . ?
C31_1 N2_1 C28_1 C6_1 -175.6(2) . . . . ?
C7_1 C6_1 C28_1 O2_1 -0.9(4) . . . . ?
C4_1 C6_1 C28_1 O2_1 -177.2(2) . . . . ?
C7_1 C6_1 C28_1 N2_1 177.6(2) . . . . ?
C4_1 C6_1 C28_1 N2_1 1.3(3) . . . . ?
C30_1 N3_1 C29_1 O3_1 -179.5(2) . . . . ?
C43_1 N3_1 C29_1 O3_1 -1.2(3) . . . . ?
C30_1 N3_1 C29_1 C20_1 0.9(3) . . . . ?
C43_1 N3_1 C29_1 C20_1 179.2(2) . . . . ?
C19_1 C20_1 C29_1 O3_1 -0.6(4) . . . . ?
C21_1 C20_1 C29_1 O3_1 -178.5(2) . . . . ?
C19_1 C20_1 C29_1 N3_1 178.9(2) . . . . ?
C21_1 C20_1 C29_1 N3_1 1.1(3) . . . . ?
C29_1 N3_1 C30_1 O4_1 178.4(2) . . . . ?
C43_1 N3_1 C30_1 O4_1 0.0(3) . . . . ?
C29_1 N3_1 C30_1 C22_1 -2.4(3) . . . . ?
C43_1 N3_1 C30_1 C22_1 179.2(2) . . . . ?
C23_1 C22_1 C30_1 O4_1 3.0(4) . . . . ?
C21_1 C22_1 C30_1 O4_1 -178.9(2) . . . . ?
C23_1 C22_1 C30_1 N3_1 -176.2(2) . . . . ?
C21_1 C22_1 C30_1 N3_1 2.0(3) . . . . ?
C27_1 N2_1 C31_1 C32_1 81.7(3) . . . . ?
C28_1 N2_1 C31_1 C32_1 -105.1(3) . . . . ?
C27_1 N2_1 C31_1 C36_1 -91.4(3) . . . . ?
C28_1 N2_1 C31_1 C36_1 81.8(3) . . . . ?
C36_1 C31_1 C32_1 C33_1 1.7(4) . . . . ?
N2_1 C31_1 C32_1 C33_1 -171.0(2) . . . . ?
C36_1 C31_1 C32_1 C37_1 -177.4(2) . . . . ?
N2_1 C31_1 C32_1 C37_1 9.9(3) . . . . ?
C31_1 C32_1 C33_1 C34_1 -1.6(4) . . . . ?
C37_1 C32_1 C33_1 C34_1 177.5(2) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.1(4) . . . . ?
C33_1 C34_1 C35_1 C36_1 1.5(4) . . . . ?
C32_1 C31_1 C36_1 C35_1 -0.2(4) . . . . ?
N2_1 C31_1 C36_1 C35_1 172.5(2) . . . . ?
C32_1 C31_1 C36_1 C40_1 -178.3(2) . . . . ?
N2_1 C31_1 C36_1 C40_1 -5.6(3) . . . . ?
C34_1 C35_1 C36_1 C31_1 -1.5(4) . . . . ?
C34_1 C35_1 C36_1 C40_1 176.7(2) . . . . ?
C33_1 C32_1 C37_1 C38_1 42.8(5) . . . . ?
C31_1 C32_1 C37_1 C38_1 -138.1(4) . . . . ?
C33_1 C32_1 C37_1 C39_1 -82.0(4) . . . . ?
C31_1 C32_1 C37_1 C39_1 97.1(4) . . . . ?
C31_1 C36_1 C40_1 C42_1 -124.5(3) . . . . ?
C35_1 C36_1 C40_1 C42_1 57.4(4) . . . . ?
C31_1 C36_1 C40_1 C41_1 109.6(3) . . . . ?
C35_1 C36_1 C40_1 C41_1 -68.5(4) . . . . ?
C29_1 N3_1 C43_1 C48_1 -79.5(3) . . . . ?
C30_1 N3_1 C43_1 C48_1 99.0(3) . . . . ?
C29_1 N3_1 C43_1 C44_1 102.6(3) . . . . ?
C30_1 N3_1 C43_1 C44_1 -78.9(3) . . . . ?
C48_1 C43_1 C44_1 C45_1 -0.3(4) . . . . ?
N3_1 C43_1 C44_1 C45_1 177.5(2) . . . . ?
C48_1 C43_1 C44_1 C49_1 177.9(2) . . . . ?
N3_1 C43_1 C44_1 C49_1 -4.3(3) . . . . ?
C43_1 C44_1 C45_1 C46_1 -1.5(4) . . . . ?
C49_1 C44_1 C45_1 C46_1 -179.7(2) . . . . ?
C44_1 C45_1 C46_1 C47_1 1.7(4) . . . . ?
C45_1 C46_1 C47_1 C48_1 0.0(4) . . . . ?
C44_1 C43_1 C48_1 C47_1 1.8(4) . . . . ?
N3_1 C43_1 C48_1 C47_1 -175.9(2) . . . . ?
C44_1 C43_1 C48_1 C52_1 -179.0(2) . . . . ?
N3_1 C43_1 C48_1 C52_1 3.2(3) . . . . ?
C46_1 C47_1 C48_1 C43_1 -1.6(4) . . . . ?
C46_1 C47_1 C48_1 C52_1 179.2(2) . . . . ?
C45_1 C44_1 C49_1 C51_1 94.8(3) . . . . ?
C43_1 C44_1 C49_1 C51_1 -83.3(3) . . . . ?
C45_1 C44_1 C49_1 C50_1 -29.5(4) . . . . ?
C43_1 C44_1 C49_1 C50_1 152.4(3) . . . . ?
C43_1 C48_1 C52_1 C53_1 132.2(4) . . . . ?
C47_1 C48_1 C52_1 C53_1 -48.7(4) . . . . ?
C43_1 C48_1 C52_1 C54_1 -102.7(3) . . . . ?
C47_1 C48_1 C52_1 C54_1 76.4(3) . . . . ?
C26_2 C1_2 C2_2 C3_2 0.5(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 3.9(4) . . . . ?
C1_2 C2_2 C3_2 C27_2 -179.4(2) . . . . ?
C2_2 C3_2 C4_2 C6_2 178.3(2) . . . . ?
C27_2 C3_2 C4_2 C6_2 1.6(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.6(3) . . . . ?
C27_2 C3_2 C4_2 C5_2 -178.2(2) . . . . ?
C3_2 C4_2 C5_2 C9_2 173.2(2) . . . . ?
C6_2 C4_2 C5_2 C9_2 -6.6(3) . . . . ?
C3_2 C4_2 C5_2 C26_2 -4.8(3) . . . . ?
C6_2 C4_2 C5_2 C26_2 175.3(2) . . . . ?
C3_2 C4_2 C6_2 C7_2 -178.4(2) . . . . ?
C5_2 C4_2 C6_2 C7_2 1.4(3) . . . . ?
C3_2 C4_2 C6_2 C28_2 -1.5(3) . . . . ?
C5_2 C4_2 C6_2 C28_2 178.3(2) . . . . ?
C4_2 C6_2 C7_2 C8_2 2.6(4) . . . . ?
C28_2 C6_2 C7_2 C8_2 -174.2(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 -1.5(4) . . . . ?
C7_2 C8_2 C9_2 C5_2 -3.7(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 172.8(2) . . . . ?
C4_2 C5_2 C9_2 C8_2 7.7(3) . . . . ?
C26_2 C5_2 C9_2 C8_2 -174.3(2) . . . . ?
C4_2 C5_2 C9_2 C10_2 -169.0(2) . . . . ?
C26_2 C5_2 C9_2 C10_2 9.0(3) . . . . ?
C8_2 C9_2 C10_2 C12_2 -13.6(4) . . . . ?
C5_2 C9_2 C10_2 C12_2 162.9(2) . . . . ?
C8_2 C9_2 C10_2 C11_2 168.9(2) . . . . ?
C5_2 C9_2 C10_2 C11_2 -14.6(3) . . . . ?
C26_2 N1_2 C11_2 C15_2 -159.3(2) . . . . ?
C25_2 N1_2 C11_2 C15_2 21.1(3) . . . . ?
C26_2 N1_2 C11_2 C10_2 20.3(3) . . . . ?
C25_2 N1_2 C11_2 C10_2 -159.4(2) . . . . ?
C12_2 C10_2 C11_2 N1_2 -177.3(2) . . . . ?
C9_2 C10_2 C11_2 N1_2 0.4(3) . . . . ?
C12_2 C10_2 C11_2 C15_2 2.3(3) . . . . ?
C9_2 C10_2 C11_2 C15_2 179.9(2) . . . . ?
C11_2 C10_2 C12_2 C13_2 -1.7(3) . . . . ?
C9_2 C10_2 C12_2 C13_2 -179.3(2) . . . . ?
C10_2 C12_2 C13_2 C14_2 -0.3(4) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.9(4) . . . . ?
C13_2 C14_2 C15_2 C11_2 -1.3(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 179.6(2) . . . . ?
N1_2 C11_2 C15_2 C14_2 178.8(2) . . . . ?
C10_2 C11_2 C15_2 C14_2 -0.8(3) . . . . ?
N1_2 C11_2 C15_2 C16_2 -2.1(3) . . . . ?
C10_2 C11_2 C15_2 C16_2 178.3(2) . . . . ?
C14_2 C15_2 C16_2 C18_2 -7.9(4) . . . . ?
C11_2 C15_2 C16_2 C18_2 173.1(2) . . . . ?
C14_2 C15_2 C16_2 C17_2 167.5(2) . . . . ?
C11_2 C15_2 C16_2 C17_2 -11.6(3) . . . . ?
C18_2 C16_2 C17_2 C21_2 5.8(3) . . . . ?
C15_2 C16_2 C17_2 C21_2 -169.9(2) . . . . ?
C18_2 C16_2 C17_2 C25_2 -177.5(2) . . . . ?
C15_2 C16_2 C17_2 C25_2 6.8(3) . . . . ?
C17_2 C16_2 C18_2 C19_2 -2.0(3) . . . . ?
C15_2 C16_2 C18_2 C19_2 173.3(2) . . . . ?
C16_2 C18_2 C19_2 C20_2 -1.6(4) . . . . ?
C18_2 C19_2 C20_2 C21_2 1.5(4) . . . . ?
C18_2 C19_2 C20_2 C29_2 -174.9(2) . . . . ?
C19_2 C20_2 C21_2 C22_2 -176.4(2) . . . . ?
C29_2 C20_2 C21_2 C22_2 0.0(3) . . . . ?
C19_2 C20_2 C21_2 C17_2 2.3(3) . . . . ?
C29_2 C20_2 C21_2 C17_2 178.7(2) . . . . ?
C16_2 C17_2 C21_2 C22_2 172.8(2) . . . . ?
C25_2 C17_2 C21_2 C22_2 -4.0(3) . . . . ?
C16_2 C17_2 C21_2 C20_2 -5.9(3) . . . . ?
C25_2 C17_2 C21_2 C20_2 177.3(2) . . . . ?
C20_2 C21_2 C22_2 C23_2 175.9(2) . . . . ?
C17_2 C21_2 C22_2 C23_2 -2.8(3) . . . . ?
C20_2 C21_2 C22_2 C30_2 -1.1(3) . . . . ?
C17_2 C21_2 C22_2 C30_2 -179.8(2) . . . . ?
C21_2 C22_2 C23_2 C24_2 4.7(4) . . . . ?
C30_2 C22_2 C23_2 C24_2 -178.3(2) . . . . ?
C22_2 C23_2 C24_2 C25_2 0.5(4) . . . . ?
C23_2 C24_2 C25_2 N1_2 173.6(2) . . . . ?
C23_2 C24_2 C25_2 C17_2 -7.4(4) . . . . ?
C11_2 N1_2 C25_2 C24_2 153.4(2) . . . . ?
C26_2 N1_2 C25_2 C24_2 -26.3(3) . . . . ?
C11_2 N1_2 C25_2 C17_2 -25.7(3) . . . . ?
C26_2 N1_2 C25_2 C17_2 154.7(2) . . . . ?
C16_2 C17_2 C25_2 C24_2 -167.7(2) . . . . ?
C21_2 C17_2 C25_2 C24_2 9.0(3) . . . . ?
C16_2 C17_2 C25_2 N1_2 11.4(3) . . . . ?
C21_2 C17_2 C25_2 N1_2 -171.9(2) . . . . ?
C2_2 C1_2 C26_2 N1_2 173.4(2) . . . . ?
C2_2 C1_2 C26_2 C5_2 -7.1(4) . . . . ?
C11_2 N1_2 C26_2 C1_2 153.9(2) . . . . ?
C25_2 N1_2 C26_2 C1_2 -26.5(3) . . . . ?
C11_2 N1_2 C26_2 C5_2 -25.7(3) . . . . ?
C25_2 N1_2 C26_2 C5_2 154.0(2) . . . . ?
C9_2 C5_2 C26_2 C1_2 -168.9(2) . . . . ?
C4_2 C5_2 C26_2 C1_2 9.1(3) . . . . ?
C9_2 C5_2 C26_2 N1_2 10.7(3) . . . . ?
C4_2 C5_2 C26_2 N1_2 -171.3(2) . . . . ?
C28_2 N2_2 C27_2 O1_2 -177.1(2) . . . . ?
C31_2 N2_2 C27_2 O1_2 -0.5(3) . . . . ?
C28_2 N2_2 C27_2 C3_2 2.0(3) . . . . ?
C31_2 N2_2 C27_2 C3_2 178.6(2) . . . . ?
C2_2 C3_2 C27_2 O1_2 0.6(4) . . . . ?
C4_2 C3_2 C27_2 O1_2 177.3(2) . . . . ?
C2_2 C3_2 C27_2 N2_2 -178.4(2) . . . . ?
C4_2 C3_2 C27_2 N2_2 -1.7(3) . . . . ?
C27_2 N2_2 C28_2 O2_2 178.2(2) . . . . ?
C31_2 N2_2 C28_2 O2_2 1.7(3) . . . . ?
C27_2 N2_2 C28_2 C6_2 -2.0(3) . . . . ?
C31_2 N2_2 C28_2 C6_2 -178.5(2) . . . . ?
C7_2 C6_2 C28_2 O2_2 -1.7(4) . . . . ?
C4_2 C6_2 C28_2 O2_2 -178.6(2) . . . . ?
C7_2 C6_2 C28_2 N2_2 178.5(2) . . . . ?
C4_2 C6_2 C28_2 N2_2 1.6(3) . . . . ?
C30_2 N3_2 C29_2 O3_2 177.7(2) . . . . ?
C43_2 N3_2 C29_2 O3_2 1.8(4) . . . . ?
C30_2 N3_2 C29_2 C20_2 -2.0(3) . . . . ?
C43_2 N3_2 C29_2 C20_2 -177.9(2) . . . . ?
C19_2 C20_2 C29_2 O3_2 -1.8(4) . . . . ?
C21_2 C20_2 C29_2 O3_2 -178.2(2) . . . . ?
C19_2 C20_2 C29_2 N3_2 177.9(2) . . . . ?
C21_2 C20_2 C29_2 N3_2 1.5(3) . . . . ?
C29_2 N3_2 C30_2 O4_2 -178.9(2) . . . . ?
C43_2 N3_2 C30_2 O4_2 -2.9(3) . . . . ?
C29_2 N3_2 C30_2 C22_2 1.0(3) . . . . ?
C43_2 N3_2 C30_2 C22_2 177.0(2) . . . . ?
C23_2 C22_2 C30_2 O4_2 3.5(4) . . . . ?
C21_2 C22_2 C30_2 O4_2 -179.4(2) . . . . ?
C23_2 C22_2 C30_2 N3_2 -176.4(2) . . . . ?
C21_2 C22_2 C30_2 N3_2 0.7(3) . . . . ?
C28_2 N2_2 C31_2 C32_2 -82.1(3) . . . . ?
C27_2 N2_2 C31_2 C32_2 101.0(3) . . . . ?
C28_2 N2_2 C31_2 C36_2 98.9(3) . . . . ?
C27_2 N2_2 C31_2 C36_2 -77.9(3) . . . . ?
C36_2 C31_2 C32_2 C33_2 0.8(4) . . . . ?
N2_2 C31_2 C32_2 C33_2 -178.0(2) . . . . ?
C36_2 C31_2 C32_2 C37_2 179.1(2) . . . . ?
N2_2 C31_2 C32_2 C37_2 0.3(3) . . . . ?
C31_2 C32_2 C33_2 C34_2 -1.1(4) . . . . ?
C37_2 C32_2 C33_2 C34_2 -179.4(2) . . . . ?
C32_2 C33_2 C34_2 C35_2 0.2(4) . . . . ?
C33_2 C34_2 C35_2 C36_2 0.9(4) . . . . ?
C34_2 C35_2 C36_2 C31_2 -1.1(4) . . . . ?
C34_2 C35_2 C36_2 C40_2 -178.9(3) . . . . ?
C32_2 C31_2 C36_2 C35_2 0.2(4) . . . . ?
N2_2 C31_2 C36_2 C35_2 179.1(2) . . . . ?
C32_2 C31_2 C36_2 C40_2 178.0(2) . . . . ?
N2_2 C31_2 C36_2 C40_2 -3.1(3) . . . . ?
C31_2 C32_2 C37_2 C38A_2 -107.8(18) . . . . ?
C33_2 C32_2 C37_2 C38A_2 70.4(18) . . . . ?
C31_2 C32_2 C37_2 C39_2 149.0(4) . . . . ?
C33_2 C32_2 C37_2 C39_2 -32.8(5) . . . . ?
C31_2 C32_2 C37_2 C38_2 -89.5(4) . . . . ?
C33_2 C32_2 C37_2 C38_2 88.7(4) . . . . ?
C31_2 C32_2 C37_2 C39A_2 118.7(15) . . . . ?
C33_2 C32_2 C37_2 C39A_2 -63.1(15) . . . . ?
C35_2 C36_2 C40_2 C41_2 -38.6(4) . . . . ?
C31_2 C36_2 C40_2 C41_2 143.7(3) . . . . ?
C35_2 C36_2 C40_2 C42_2 86.0(3) . . . . ?
C31_2 C36_2 C40_2 C42_2 -91.7(3) . . . . ?
C29_2 N3_2 C43_2 C48_2 -102.5(3) . . . . ?
C30_2 N3_2 C43_2 C48_2 81.3(3) . . . . ?
C29_2 N3_2 C43_2 C44_2 83.6(3) . . . . ?
C30_2 N3_2 C43_2 C44_2 -92.6(3) . . . . ?
C48_2 C43_2 C44_2 C45_2 -0.6(4) . . . . ?
N3_2 C43_2 C44_2 C45_2 173.0(2) . . . . ?
C48_2 C43_2 C44_2 C49_2 -179.9(2) . . . . ?
N3_2 C43_2 C44_2 C49_2 -6.3(4) . . . . ?
C43_2 C44_2 C45_2 C46_2 -1.4(4) . . . . ?
C49_2 C44_2 C45_2 C46_2 178.0(2) . . . . ?
C44_2 C45_2 C46_2 C47_2 1.8(4) . . . . ?
C45_2 C46_2 C47_2 C48_2 -0.1(4) . . . . ?
C44_2 C43_2 C48_2 C47_2 2.2(4) . . . . ?
N3_2 C43_2 C48_2 C47_2 -171.4(2) . . . . ?
C44_2 C43_2 C48_2 C52_2 -178.2(2) . . . . ?
N3_2 C43_2 C48_2 C52_2 8.2(4) . . . . ?
C46_2 C47_2 C48_2 C43_2 -1.8(4) . . . . ?
C46_2 C47_2 C48_2 C52_2 178.6(2) . . . . ?
C43_2 C44_2 C49_2 C50_2 -113.2(3) . . . . ?
C45_2 C44_2 C49_2 C50_2 67.5(4) . . . . ?
C43_2 C44_2 C49_2 C51_2 122.4(3) . . . . ?
C45_2 C44_2 C49_2 C51_2 -56.9(4) . . . . ?
C43_2 C48_2 C52_2 C54_2 -117.8(3) . . . . ?
C47_2 C48_2 C52_2 C54_2 61.8(3) . . . . ?
C43_2 C48_2 C52_2 C53_2 117.9(3) . . . . ?
C47_2 C48_2 C52_2 C53_2 -62.5(3) . . . . ?
C7_3 C2_3 C3_3 C4_3 1.0(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 179.1(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.1(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.6(4) . . . . ?
C4_3 C5_3 C6_3 C7_3 0.4(4) . . . . ?
C5_3 C6_3 C7_3 C2_3 0.5(4) . . . . ?
C3_3 C2_3 C7_3 C6_3 -1.1(4) . . . . ?
C1_3 C2_3 C7_3 C6_3 -179.2(2) . . . . ?
C7_4 C2_4 C3_4 C4_4 0.6(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 179.0(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.2(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.3(4) . . . . ?
C4_4 C5_4 C6_4 C7_4 -0.8(4) . . . . ?
C3_4 C2_4 C7_4 C6_4 -1.1(4) . . . . ?
C1_4 C2_4 C7_4 C6_4 -179.5(2) . . . . ?
C5_4 C6_4 C7_4 C2_4 1.2(4) . . . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.070



