# Electronic Supplementary Material (ESI) for MedChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1860266'
_audit_update_record             
;
2018-08-05 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22 H31 N3 O4), C4 H8 O2'
_chemical_formula_sum            'C48 H70 N6 O10'
_chemical_formula_weight         891.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.819(2)
_cell_length_b                   14.713(3)
_cell_length_c                   30.167(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.24(3)
_cell_angle_gamma                90
_cell_volume                     4773.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      30.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.80246
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51592
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.219
_diffrn_reflns_theta_max         30.974
_diffrn_reflns_theta_full        28.782
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             20491
_reflns_number_gt                18394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.960

_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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_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)+(0.071P)²+2.4829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0219(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 7726 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.2(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         20491
_refine_ls_number_parameters     1186
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.9817(3) 0.3149(3) 0.93327(12) 0.0202(7) Uani 1 1 d . . . . .
O1 O 0.8842(2) 0.3447(2) 0.91389(9) 0.0258(6) Uani 1 1 d . . . . .
N2 N 1.0144(3) 0.2267(2) 0.93536(10) 0.0228(7) Uani 1 1 d . . . . .
C3 C 1.1310(4) 0.2067(3) 0.96323(13) 0.0246(8) Uani 1 1 d . . . . .
H3A H 1.1994 0.1943 0.9448 0.029 Uiso 1 1 calc R U . . .
H3B H 1.1215 0.1542 0.9831 0.029 Uiso 1 1 calc R U . . .
C3A C 1.1530(3) 0.2929(3) 0.98925(12) 0.0194(7) Uani 1 1 d . . . . .
C4 C 1.2763(3) 0.3275(3) 1.01100(12) 0.0228(8) Uani 1 1 d . . . . .
H4 H 1.3569 0.3093 1.0048 0.027 Uiso 1 1 calc R U . . .
C5 C 1.2481(3) 0.3888(3) 1.04060(12) 0.0225(8) Uani 1 1 d . . . . .
H5 H 1.3047 0.4244 1.0596 0.027 Uiso 1 1 calc R U . . .
C6 C 1.1064(3) 0.3905(3) 1.03798(12) 0.0196(7) Uani 1 1 d . . . . .
H6 H 1.0716 0.4127 1.0654 0.023 Uiso 1 1 calc R U . . .
C7 C 1.0588(3) 0.4415(3) 0.99398(11) 0.0178(7) Uani 1 1 d . . . . .
H7 H 1.1120 0.4961 0.9907 0.021 Uiso 1 1 calc R U . . .
C7A C 1.0866(3) 0.3690(3) 0.95892(12) 0.0187(7) Uani 1 1 d . . . . .
H7A H 1.1441 0.3940 0.9381 0.022 Uiso 1 1 calc R U . . .
O8 O 1.0765(2) 0.29737(18) 1.02559(8) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.9332(4) 0.1552(3) 0.91538(13) 0.0295(9) Uani 1 1 d . . . . .
H9A H 0.8456 0.1748 0.9153 0.035 Uiso 1 1 calc R U . . .
H9B H 0.9449 0.0998 0.9340 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9573(4) 0.1323(3) 0.86850(13) 0.0269(8) Uani 1 1 d . . . . .
H10A H 0.9385 0.1852 0.8487 0.032 Uiso 1 1 calc R U . . .
H10B H 1.0455 0.1153 0.8676 0.032 Uiso 1 1 calc R U . . .
O10 O 0.8789(3) 0.0585(2) 0.85455(10) 0.0366(7) Uani 1 1 d . . . . .
C11 C 0.8874(4) 0.0322(4) 0.80994(15) 0.0397(11) Uani 1 1 d . . . . .
H11A H 0.8680 0.0844 0.7902 0.060 Uiso 1 1 calc R U . . .
H11B H 0.8281 -0.0169 0.8018 0.060 Uiso 1 1 calc R U . . .
H11C H 0.9719 0.0110 0.8069 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9244(3) 0.4711(3) 0.99340(12) 0.0181(7) Uani 1 1 d . . . . .
O12 O 0.8601(2) 0.4490(2) 1.02323(8) 0.0233(6) Uani 1 1 d . . . . .
N12 N 0.8801(3) 0.5291(2) 0.96107(10) 0.0186(6) Uani 1 1 d . . . . .
H12 H 0.794(4) 0.550(3) 0.9587(14) 0.022 Uiso 1 1 d . U . . .
N13 N 0.9515(3) 0.5476(2) 0.92651(10) 0.0190(6) Uani 1 1 d . . . . .
C13 C 0.8989(3) 0.5957(3) 0.89480(11) 0.0186(7) Uani 1 1 d . . . . .
C14 C 0.9606(3) 0.6172(3) 0.85342(11) 0.0197(7) Uani 1 1 d . . . . .
C15 C 0.9819(4) 0.7215(3) 0.85435(13) 0.0245(8) Uani 1 1 d . . . . .
H15A H 1.0334 0.7403 0.8307 0.029 Uiso 1 1 calc R U . . .
H15B H 1.0233 0.7412 0.8837 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8490(4) 0.7618(3) 0.84582(13) 0.0256(8) Uani 1 1 d . . . . .
H16A H 0.8298 0.8006 0.8710 0.031 Uiso 1 1 calc R U . . .
H16B H 0.8390 0.7981 0.8180 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7663(3) 0.6774(3) 0.84175(12) 0.0227(7) Uani 1 1 d . . . . .
H17 H 0.6809 0.6882 0.8264 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7686(3) 0.6359(3) 0.88870(12) 0.0217(7) Uani 1 1 d . . . . .
H18A H 0.7575 0.6829 0.9114 0.026 Uiso 1 1 calc R U . . .
H18B H 0.7041 0.5884 0.8898 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8447(3) 0.6080(3) 0.81760(12) 0.0215(7) Uani 1 1 d . . . . .
C20 C 1.0743(4) 0.5601(3) 0.84646(13) 0.0278(8) Uani 1 1 d . . . . .
H20A H 1.1427 0.5759 0.8692 0.042 Uiso 1 1 calc R U . . .
H20B H 1.0993 0.5722 0.8168 0.042 Uiso 1 1 calc R U . . .
H20C H 1.0540 0.4955 0.8490 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8698(4) 0.6375(3) 0.77112(12) 0.0303(9) Uani 1 1 d . . . . .
H21A H 0.7944 0.6293 0.7504 0.045 Uiso 1 1 calc R U . . .
H21B H 0.9371 0.6005 0.7613 0.045 Uiso 1 1 calc R U . . .
H21C H 0.8942 0.7017 0.7717 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7919(4) 0.5114(3) 0.81477(14) 0.0293(9) Uani 1 1 d . . . . .
H22A H 0.7881 0.4876 0.8449 0.044 Uiso 1 1 calc R U . . .
H22B H 0.8456 0.4724 0.7988 0.044 Uiso 1 1 calc R U . . .
H22C H 0.7080 0.5124 0.7988 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5238(3) 0.2538(3) 0.56669(12) 0.0199(7) Uani 1 1 d . . . . .
O23 O 0.4407(2) 0.2827(2) 0.58719(9) 0.0250(6) Uani 1 1 d . . . . .
N24 N 0.5544(3) 0.1644(2) 0.56356(10) 0.0217(6) Uani 1 1 d . . . . .
C25 C 0.6545(3) 0.1452(3) 0.53579(13) 0.0242(8) Uani 1 1 d . . . . .
H25A H 0.6327 0.0938 0.5152 0.029 Uiso 1 1 calc R U . . .
H25B H 0.7336 0.1316 0.5542 0.029 Uiso 1 1 calc R U . . .
C25A C 0.6619(3) 0.2332(3) 0.51075(11) 0.0186(7) Uani 1 1 d . . . . .
C26 C 0.7728(3) 0.2674(3) 0.48913(12) 0.0228(8) Uani 1 1 d . . . . .
H26 H 0.8570 0.2488 0.4952 0.027 Uiso 1 1 calc R U . . .
C27 C 0.7268(3) 0.3291(3) 0.45985(12) 0.0228(8) Uani 1 1 d . . . . .
H27 H 0.7720 0.3649 0.4409 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5873(3) 0.3311(3) 0.46255(12) 0.0187(7) Uani 1 1 d . . . . .
H28 H 0.5365 0.3540 0.4352 0.022 Uiso 1 1 calc R U . . .
C29 C 0.5652(3) 0.3813(3) 0.50652(11) 0.0182(7) Uani 1 1 d . . . . .
H29 H 0.6200 0.4361 0.5101 0.022 Uiso 1 1 calc R U . . .
C29A C 0.6139(3) 0.3084(2) 0.54112(11) 0.0171(7) Uani 1 1 d . . . . .
H29A H 0.6838 0.3332 0.5621 0.020 Uiso 1 1 calc R U . . .
O30 O 0.5634(2) 0.23815(18) 0.47401(8) 0.0191(5) Uani 1 1 d . . . . .
C31 C 0.4874(4) 0.0928(3) 0.58384(13) 0.0253(8) Uani 1 1 d . . . . .
H31A H 0.4762 0.0407 0.5631 0.030 Uiso 1 1 calc R U . . .
H31B H 0.4039 0.1154 0.5889 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5545(4) 0.0610(3) 0.62770(14) 0.0296(9) Uani 1 1 d . . . . .
H32A H 0.6399 0.0410 0.6236 0.035 Uiso 1 1 calc R U . . .
H32B H 0.5596 0.1107 0.6499 0.035 Uiso 1 1 calc R U . . .
O32 O 0.4841(3) -0.0126(2) 0.64205(10) 0.0335(7) Uani 1 1 d . . . . .
C33 C 0.5313(5) -0.0438(4) 0.68454(16) 0.0420(12) Uani 1 1 d . . . . .
H33A H 0.6168 -0.0653 0.6837 0.063 Uiso 1 1 calc R U . . .
H33B H 0.4795 -0.0939 0.6934 0.063 Uiso 1 1 calc R U . . .
H33C H 0.5305 0.0059 0.7061 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4303(3) 0.4104(3) 0.50634(11) 0.0178(7) Uani 1 1 d . . . . .
O34 O 0.3490(2) 0.3891(2) 0.47574(9) 0.0228(6) Uani 1 1 d . . . . .
N34 N 0.4027(3) 0.4657(2) 0.53935(10) 0.0179(6) Uani 1 1 d . . . . .
H34 H 0.323(4) 0.485(3) 0.5395(14) 0.021 Uiso 1 1 d . U . . .
N35 N 0.4929(3) 0.4847(2) 0.57512(10) 0.0201(6) Uani 1 1 d . . . . .
C35 C 0.4501(3) 0.5200(3) 0.60876(11) 0.0185(7) Uani 1 1 d . . . . .
C36 C 0.5299(3) 0.5373(3) 0.65231(12) 0.0234(8) Uani 1 1 d . . . . .
C37 C 0.4954(4) 0.4577(3) 0.68214(14) 0.0326(9) Uani 1 1 d . . . . .
H37A H 0.4992 0.3989 0.6664 0.039 Uiso 1 1 calc R U . . .
H37B H 0.5523 0.4553 0.7101 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3611(4) 0.4790(4) 0.69179(14) 0.0364(10) Uani 1 1 d . . . . .
H38A H 0.3032 0.4298 0.6809 0.044 Uiso 1 1 calc R U . . .
H38B H 0.3564 0.4881 0.7241 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3325(4) 0.5675(3) 0.66550(13) 0.0307(9) Uani 1 1 d . . . . .
H39 H 0.2616 0.6031 0.6753 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3169(3) 0.5421(3) 0.61583(13) 0.0274(8) Uani 1 1 d . . . . .
H40A H 0.2617 0.4888 0.6099 0.033 Uiso 1 1 calc R U . . .
H40B H 0.2843 0.5936 0.5970 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4579(4) 0.6182(3) 0.67104(13) 0.0266(8) Uani 1 1 d . . . . .
C42 C 0.6679(4) 0.5483(4) 0.64973(14) 0.0392(11) Uani 1 1 d . . . . .
H42A H 0.7004 0.4936 0.6365 0.059 Uiso 1 1 calc R U . . .
H42B H 0.7104 0.5572 0.6798 0.059 Uiso 1 1 calc R U . . .
H42C H 0.6823 0.6011 0.6312 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5028(4) 0.6428(4) 0.71928(14) 0.0365(10) Uani 1 1 d . . . . .
H43A H 0.5167 0.5871 0.7369 0.055 Uiso 1 1 calc R U . . .
H43B H 0.4397 0.6801 0.7316 0.055 Uiso 1 1 calc R U . . .
H43C H 0.5807 0.6771 0.7202 0.055 Uiso 1 1 calc R U . . .
C44 C 0.4596(6) 0.7041(3) 0.64267(15) 0.0431(12) Uani 1 1 d . . . . .
H44A H 0.5449 0.7271 0.6439 0.065 Uiso 1 1 calc R U . . .
H44B H 0.4064 0.7504 0.6542 0.065 Uiso 1 1 calc R U . . .
H44C H 0.4285 0.6898 0.6117 0.065 Uiso 1 1 calc R U . . .
C45 C 0.9757(3) 0.6663(3) 0.43269(11) 0.0204(7) Uani 1 1 d . . . . .
O45 O 1.0572(2) 0.6348(2) 0.41227(9) 0.0255(6) Uani 1 1 d . . . . .
N46 N 0.9481(3) 0.7561(2) 0.43549(11) 0.0229(7) Uani 1 1 d . . . . .
C47 C 0.8496(4) 0.7775(3) 0.46335(13) 0.0246(8) Uani 1 1 d . . . . .
H47A H 0.7704 0.7917 0.4450 0.030 Uiso 1 1 calc R U . . .
H47B H 0.8731 0.8292 0.4835 0.030 Uiso 1 1 calc R U . . .
C47A C 0.8401(3) 0.6906(3) 0.48898(12) 0.0187(7) Uani 1 1 d . . . . .
C48 C 0.7286(3) 0.6587(3) 0.51044(12) 0.0215(7) Uani 1 1 d . . . . .
H48 H 0.6449 0.6783 0.5041 0.026 Uiso 1 1 calc R U . . .
C49 C 0.7734(3) 0.5965(3) 0.54045(12) 0.0217(7) Uani 1 1 d . . . . .
H49 H 0.7276 0.5617 0.5595 0.026 Uiso 1 1 calc R U . . .
C50 C 0.9129(3) 0.5933(3) 0.53761(12) 0.0206(7) Uani 1 1 d . . . . .
H50 H 0.9635 0.5704 0.5651 0.025 Uiso 1 1 calc R U . . .
C51 C 0.9335(3) 0.5419(3) 0.49398(11) 0.0183(7) Uani 1 1 d . . . . .
H51 H 0.8781 0.4874 0.4909 0.022 Uiso 1 1 calc R U . . .
C51A C 0.8845(3) 0.6144(2) 0.45860(11) 0.0171(7) Uani 1 1 d . . . . .
H51A H 0.8135 0.5900 0.4381 0.021 Uiso 1 1 calc R U . . .
O52 O 0.9383(2) 0.68573(18) 0.52572(8) 0.0187(5) Uani 1 1 d . . . . .
C53 C 1.0221(4) 0.8252(3) 0.41630(14) 0.0289(9) Uani 1 1 d . . . . .
H53A H 1.1059 0.8002 0.4135 0.035 Uiso 1 1 calc R U . . .
H53B H 1.0321 0.8777 0.4369 0.035 Uiso 1 1 calc R U . . .
C54 C 0.9661(4) 0.8574(3) 0.37151(16) 0.0341(10) Uani 1 1 d . . . . .
H54A H 0.9598 0.8066 0.3498 0.041 Uiso 1 1 calc R U . . .
H54B H 0.8817 0.8821 0.3735 0.041 Uiso 1 1 calc R U . . .
O54 O 1.0456(3) 0.9259(3) 0.35804(12) 0.0463(9) Uani 1 1 d . . . . .
C55 C 1.0069(5) 0.9593(5) 0.3146(2) 0.0630(19) Uani 1 1 d . . . . .
H55A H 0.9993 0.9086 0.2935 0.094 Uiso 1 1 calc R U . . .
H55B H 1.0685 1.0028 0.3059 0.094 Uiso 1 1 calc R U . . .
H55C H 0.9263 0.9897 0.3145 0.094 Uiso 1 1 calc R U . . .
C56 C 1.0677(3) 0.5119(3) 0.49340(12) 0.0187(7) Uani 1 1 d . . . . .
O56 O 1.1496(2) 0.5346(2) 0.52312(9) 0.0235(6) Uani 1 1 d . . . . .
N56 N 1.0922(3) 0.4545(2) 0.46096(10) 0.0187(6) Uani 1 1 d . . . . .
H56 H 1.163(5) 0.426(3) 0.4618(14) 0.022 Uiso 1 1 d . U . . .
N57 N 0.9993(3) 0.4347(2) 0.42656(10) 0.0195(6) Uani 1 1 d . . . . .
C57 C 1.0338(3) 0.3882(3) 0.39440(12) 0.0185(7) Uani 1 1 d . . . . .
C58 C 0.9453(3) 0.3656(3) 0.35357(12) 0.0215(7) Uani 1 1 d . . . . .
C59 C 0.9298(4) 0.2608(3) 0.35536(13) 0.0296(9) Uani 1 1 d . . . . .
H59A H 0.9100 0.2410 0.3852 0.035 Uiso 1 1 calc R U . . .
H59B H 0.8632 0.2398 0.3326 0.035 Uiso 1 1 calc R U . . .
C60 C 1.0579(4) 0.2238(3) 0.34554(13) 0.0292(9) Uani 1 1 d . . . . .
H60A H 1.0964 0.1863 0.3706 0.035 Uiso 1 1 calc R U . . .
H60B H 1.0505 0.1871 0.3179 0.035 Uiso 1 1 calc R U . . .
C61 C 1.1332(4) 0.3106(3) 0.34019(12) 0.0247(8) Uani 1 1 d . . . . .
H61 H 1.2083 0.3017 0.3241 0.030 Uiso 1 1 calc R U . . .
C62 C 1.1608(3) 0.3522(3) 0.38728(12) 0.0236(8) Uani 1 1 d . . . . .
H62A H 1.1896 0.3056 0.4097 0.028 Uiso 1 1 calc R U . . .
H62B H 1.2232 0.4015 0.3878 0.028 Uiso 1 1 calc R U . . .
C63 C 1.0360(3) 0.3772(3) 0.31706(12) 0.0229(7) Uani 1 1 d . . . . .
C64 C 0.8262(4) 0.4199(3) 0.34771(13) 0.0300(9) Uani 1 1 d . . . . .
H64A H 0.7741 0.4033 0.3711 0.045 Uiso 1 1 calc R U . . .
H64B H 0.7814 0.4069 0.3184 0.045 Uiso 1 1 calc R U . . .
H64C H 0.8457 0.4849 0.3499 0.045 Uiso 1 1 calc R U . . .
C65 C 0.9813(4) 0.3465(3) 0.27061(13) 0.0297(9) Uani 1 1 d . . . . .
H65A H 0.9461 0.2853 0.2724 0.045 Uiso 1 1 calc R U . . .
H65B H 1.0469 0.3456 0.2506 0.045 Uiso 1 1 calc R U . . .
H65C H 0.9157 0.3888 0.2590 0.045 Uiso 1 1 calc R U . . .
C66 C 1.0822(4) 0.4743(3) 0.31338(14) 0.0305(9) Uani 1 1 d . . . . .
H66A H 1.0147 0.5124 0.2993 0.046 Uiso 1 1 calc R U . . .
H66B H 1.1521 0.4753 0.2953 0.046 Uiso 1 1 calc R U . . .
H66C H 1.1095 0.4978 0.3432 0.046 Uiso 1 1 calc R U . . .
C67 C 0.5172(3) 0.7291(3) 0.06637(11) 0.0180(7) Uani 1 1 d . . . . .
O67 O 0.6096(2) 0.6975(2) 0.08822(9) 0.0238(6) Uani 1 1 d . . . . .
N68 N 0.4909(3) 0.8190(2) 0.06251(10) 0.0207(6) Uani 1 1 d . . . . .
C69 C 0.3752(3) 0.8413(3) 0.03447(13) 0.0230(7) Uani 1 1 d . . . . .
H69A H 0.3876 0.8917 0.0136 0.028 Uiso 1 1 calc R U . . .
H69B H 0.3078 0.8577 0.0527 0.028 Uiso 1 1 calc R U . . .
C69A C 0.3478(3) 0.7531(3) 0.00997(11) 0.0178(7) Uani 1 1 d . . . . .
C70 C 0.2213(3) 0.7214(3) -0.01125(12) 0.0205(7) Uani 1 1 d . . . . .
H70 H 0.1419 0.7424 -0.0051 0.025 Uiso 1 1 calc R U . . .
C71 C 0.2465(3) 0.6581(3) -0.04018(12) 0.0216(7) Uani 1 1 d . . . . .
H71 H 0.1880 0.6228 -0.0586 0.026 Uiso 1 1 calc R U . . .
C72 C 0.3875(3) 0.6528(2) -0.03810(11) 0.0180(7) Uani 1 1 d . . . . .
H72 H 0.4200 0.6284 -0.0655 0.022 Uiso 1 1 calc R U . . .
C73 C 0.4349(3) 0.6025(3) 0.00616(11) 0.0170(7) Uani 1 1 d . . . . .
H73 H 0.3815 0.5483 0.0100 0.020 Uiso 1 1 calc R U . . .
C73A C 0.4100(3) 0.6769(2) 0.04090(11) 0.0166(7) Uani 1 1 d . . . . .
H73A H 0.3511 0.6541 0.0617 0.020 Uiso 1 1 calc R U . . .
O74 O 0.4226(2) 0.74531(18) -0.02693(8) 0.0186(5) Uani 1 1 d . . . . .
C75 C 0.5741(3) 0.8885(3) 0.08197(13) 0.0228(8) Uani 1 1 d . . . . .
H75A H 0.5901 0.9329 0.0586 0.027 Uiso 1 1 calc R U . . .
H75B H 0.6545 0.8602 0.0932 0.027 Uiso 1 1 calc R U . . .
C76 C 0.5233(3) 0.9381(3) 0.11968(13) 0.0249(8) Uani 1 1 d . . . . .
H76A H 0.4447 0.9693 0.1088 0.030 Uiso 1 1 calc R U . . .
H76B H 0.5061 0.8947 0.1433 0.030 Uiso 1 1 calc R U . . .
O76 O 0.6134(3) 1.0022(2) 0.13665(9) 0.0277(6) Uani 1 1 d . . . . .
C77 C 0.5810(4) 1.0442(3) 0.17580(13) 0.0303(9) Uani 1 1 d . . . . .
H77A H 0.5023 1.0771 0.1691 0.045 Uiso 1 1 calc R U . . .
H77B H 0.6465 1.0870 0.1870 0.045 Uiso 1 1 calc R U . . .
H77C H 0.5716 0.9978 0.1985 0.045 Uiso 1 1 calc R U . . .
C78 C 0.5697(3) 0.5730(2) 0.00614(11) 0.0168(7) Uani 1 1 d . . . . .
O78 O 0.6323(2) 0.59356(19) -0.02451(9) 0.0230(6) Uani 1 1 d . . . . .
N78 N 0.6170(3) 0.5187(2) 0.03958(10) 0.0184(6) Uani 1 1 d . . . . .
H78 H 0.699(4) 0.496(3) 0.0407(14) 0.022 Uiso 1 1 d . U . . .
N79 N 0.5475(3) 0.4986(2) 0.07473(10) 0.0193(6) Uani 1 1 d . . . . .
C79 C 0.6116(3) 0.4681(3) 0.10950(12) 0.0202(7) Uani 1 1 d . . . . .
C80 C 0.5571(3) 0.4477(3) 0.15264(12) 0.0229(8) Uani 1 1 d . . . . .
C81 C 0.6020(4) 0.5294(3) 0.18291(13) 0.0294(9) Uani 1 1 d . . . . .
H81A H 0.5604 0.5297 0.2106 0.035 Uiso 1 1 calc R U . . .
H81B H 0.5851 0.5877 0.1671 0.035 Uiso 1 1 calc R U . . .
C82 C 0.7444(4) 0.5131(3) 0.19350(13) 0.0288(9) Uani 1 1 d . . . . .
H82A H 0.7927 0.5644 0.1830 0.035 Uiso 1 1 calc R U . . .
H82B H 0.7677 0.5046 0.2259 0.035 Uiso 1 1 calc R U . . .
C83 C 0.7655(3) 0.4255(3) 0.16741(12) 0.0245(8) Uani 1 1 d . . . . .
H83 H 0.8446 0.3927 0.1776 0.029 Uiso 1 1 calc R U . . .
C84 C 0.7504(3) 0.4521(3) 0.11752(12) 0.0235(8) Uani 1 1 d . . . . .
H84A H 0.7978 0.5078 0.1121 0.028 Uiso 1 1 calc R U . . .
H84B H 0.7769 0.4022 0.0986 0.028 Uiso 1 1 calc R U . . .
C85 C 0.6461(4) 0.3701(3) 0.17164(13) 0.0252(8) Uani 1 1 d . . . . .
C86 C 0.4185(4) 0.4303(4) 0.14877(14) 0.0361(11) Uani 1 1 d . . . . .
H86A H 0.3740 0.4849 0.1373 0.054 Uiso 1 1 calc R U . . .
H86B H 0.3938 0.4154 0.1782 0.054 Uiso 1 1 calc R U . . .
H86C H 0.3979 0.3795 0.1283 0.054 Uiso 1 1 calc R U . . .
C87 C 0.6288(4) 0.3429(3) 0.21936(14) 0.0337(10) Uani 1 1 d . . . . .
H87A H 0.6433 0.3959 0.2390 0.051 Uiso 1 1 calc R U . . .
H87B H 0.6881 0.2948 0.2293 0.051 Uiso 1 1 calc R U . . .
H87C H 0.5438 0.3207 0.2205 0.051 Uiso 1 1 calc R U . . .
C88 C 0.6350(5) 0.2840(3) 0.14248(16) 0.0359(10) Uani 1 1 d . . . . .
H88A H 0.5587 0.2513 0.1473 0.054 Uiso 1 1 calc R U . . .
H88B H 0.7071 0.2447 0.1505 0.054 Uiso 1 1 calc R U . . .
H88C H 0.6321 0.3013 0.1110 0.054 Uiso 1 1 calc R U . . .
C89 C 0.6514(5) 0.2777(4) 0.79225(19) 0.0426(11) Uani 1 1 d . . . . .
O89 O 0.5918(4) 0.3469(3) 0.78081(13) 0.0501(9) Uani 1 1 d . . . . .
O90 O 0.7246(4) 0.2364(3) 0.76531(12) 0.0571(11) Uani 1 1 d . . . . .
C90 C 0.6515(5) 0.2326(4) 0.83444(19) 0.0480(12) Uani 1 1 d . . . . .
H90A H 0.6847 0.1710 0.8323 0.072 Uiso 1 1 calc R U . . .
H90B H 0.5662 0.2294 0.8425 0.072 Uiso 1 1 calc R U . . .
H90C H 0.7035 0.2667 0.8573 0.072 Uiso 1 1 calc R U . . .
C91 C 0.7281(6) 0.2768(5) 0.7213(2) 0.0588(15) Uani 1 1 d . . . . .
H91A H 0.7582 0.3403 0.7240 0.071 Uiso 1 1 calc R U . . .
H91B H 0.6442 0.2765 0.7045 0.071 Uiso 1 1 calc R U . . .
C92 C 0.8152(7) 0.2196(5) 0.6985(3) 0.0692(19) Uani 1 1 d . . . . .
H92A H 0.8101 0.2365 0.6670 0.104 Uiso 1 1 calc R U . . .
H92B H 0.7927 0.1554 0.7011 0.104 Uiso 1 1 calc R U . . .
H92C H 0.9003 0.2290 0.7125 0.104 Uiso 1 1 calc R U . . .
C93 C 0.3257(4) 0.2013(4) 0.71475(17) 0.0407(11) Uani 1 1 d . . . . .
O93 O 0.4254(4) 0.1769(3) 0.73322(16) 0.0663(12) Uani 1 1 d . . . . .
O94 O 0.2439(3) 0.2477(3) 0.73694(13) 0.0491(9) Uani 1 1 d . . . . .
C94 C 0.2740(6) 0.1723(5) 0.6692(2) 0.0603(16) Uani 1 1 d . . . . .
H94A H 0.1835 0.1663 0.6679 0.091 Uiso 1 1 calc R U . . .
H94B H 0.3102 0.1137 0.6622 0.091 Uiso 1 1 calc R U . . .
H94C H 0.2944 0.2179 0.6474 0.091 Uiso 1 1 calc R U . . .
C95 C 0.2863(5) 0.2825(4) 0.77991(18) 0.0479(13) Uani 1 1 d . . . . .
H95A H 0.3582 0.3233 0.7779 0.057 Uiso 1 1 calc R U . . .
H95B H 0.3132 0.2319 0.8003 0.057 Uiso 1 1 calc R U . . .
C96 C 0.1844(7) 0.3328(7) 0.7971(3) 0.095(3) Uani 1 1 d . . . . .
H96A H 0.1704 0.3900 0.7806 0.142 Uiso 1 1 calc R U . . .
H96B H 0.2064 0.3461 0.8288 0.142 Uiso 1 1 calc R U . . .
H96C H 0.1085 0.2961 0.7934 0.142 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
C1 O1 1.229(5) . ?
C1 N2 1.346(5) . ?
C1 C7A 1.526(5) . ?
N2 C9 1.458(5) . ?
N2 C3 1.468(5) . ?
C3 C3A 1.496(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3A O8 1.445(4) . ?
C3A C4 1.510(5) . ?
C3A C7A 1.569(5) . ?
C4 C5 1.328(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.527(5) . ?
C5 H5 0.9500 . ?
C6 O8 1.448(5) . ?
C6 C7 1.562(5) . ?
C6 H6 1.0000 . ?
C7 C12 1.516(5) . ?
C7 C7A 1.555(5) . ?
C7 H7 1.0000 . ?
C7A H7A 1.0000 . ?
C9 C10 1.504(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O10 1.413(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O10 C11 1.413(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O12 1.240(4) . ?
C12 N12 1.344(5) . ?
N12 N13 1.390(4) . ?
N12 H12 0.98(5) . ?
N13 C13 1.274(5) . ?
C13 C14 1.512(5) . ?
C13 C18 1.521(5) . ?
C14 C20 1.523(5) . ?
C14 C15 1.551(6) . ?
C14 C19 1.570(5) . ?
C15 C16 1.551(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.528(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.540(5) . ?
C17 C19 1.558(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C21 1.520(5) . ?
C19 C22 1.531(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O23 1.222(5) . ?
C23 N24 1.362(5) . ?
C23 C29A 1.534(5) . ?
N24 C31 1.451(5) . ?
N24 C25 1.467(5) . ?
C25 C25A 1.506(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25A O30 1.454(4) . ?
C25A C26 1.513(5) . ?
C25A C29A 1.561(5) . ?
C26 C27 1.325(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.520(5) . ?
C27 H27 0.9500 . ?
C28 O30 1.441(5) . ?
C28 C29 1.559(5) . ?
C28 H28 1.0000 . ?
C29 C34 1.521(5) . ?
C29 C29A 1.549(5) . ?
C29 H29 1.0000 . ?
C29A H29A 1.0000 . ?
C31 C32 1.513(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O32 1.418(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O32 C33 1.404(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O34 1.244(4) . ?
C34 N34 1.344(5) . ?
N34 N35 1.402(4) . ?
N34 H34 0.91(5) . ?
N35 C35 1.271(5) . ?
C35 C36 1.513(5) . ?
C35 C40 1.515(5) . ?
C36 C42 1.512(5) . ?
C36 C37 1.547(6) . ?
C36 C41 1.562(5) . ?
C37 C38 1.544(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.539(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.536(5) . ?
C39 C41 1.541(6) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.527(5) . ?
C41 C44 1.528(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O45 1.221(5) . ?
C45 N46 1.359(5) . ?
C45 C51A 1.527(5) . ?
N46 C53 1.453(5) . ?
N46 C47 1.462(5) . ?
C47 C47A 1.503(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47A O52 1.452(4) . ?
C47A C48 1.505(5) . ?
C47A C51A 1.557(5) . ?
C48 C49 1.340(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.521(5) . ?
C49 H49 0.9500 . ?
C50 O52 1.441(5) . ?
C50 C51 1.554(5) . ?
C50 H50 1.0000 . ?
C51 C56 1.520(5) . ?
C51 C51A 1.560(5) . ?
C51 H51 1.0000 . ?
C51A H51A 1.0000 . ?
C53 C54 1.497(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O54 1.414(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O54 C55 1.419(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O56 1.236(4) . ?
C56 N56 1.341(5) . ?
N56 N57 1.395(4) . ?
N56 H56 0.87(5) . ?
N57 C57 1.275(5) . ?
C57 C62 1.509(5) . ?
C57 C58 1.513(5) . ?
C58 C64 1.510(5) . ?
C58 C59 1.554(6) . ?
C58 C63 1.562(5) . ?
C59 C60 1.547(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.531(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.546(5) . ?
C61 C63 1.547(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C66 1.522(6) . ?
C63 C65 1.529(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 O67 1.227(4) . ?
C67 N68 1.356(5) . ?
C67 C73A 1.527(5) . ?
N68 C75 1.445(5) . ?
N68 C69 1.470(5) . ?
C69 C69A 1.507(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69A O74 1.450(4) . ?
C69A C70 1.519(5) . ?
C69A C73A 1.563(5) . ?
C70 C71 1.325(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.522(5) . ?
C71 H71 0.9500 . ?
C72 O74 1.443(4) . ?
C72 C73 1.564(5) . ?
C72 H72 1.0000 . ?
C73 C78 1.521(5) . ?
C73 C73A 1.559(5) . ?
C73 H73 1.0000 . ?
C73A H73A 1.0000 . ?
C75 C76 1.505(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 O76 1.412(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O76 C77 1.411(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 O78 1.241(4) . ?
C78 N78 1.344(5) . ?
N78 N79 1.396(4) . ?
N78 H78 0.95(5) . ?
N79 C79 1.275(5) . ?
C79 C84 1.513(5) . ?
C79 C80 1.516(5) . ?
C80 C86 1.513(5) . ?
C80 C81 1.555(6) . ?
C80 C85 1.562(6) . ?
C81 C82 1.558(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.541(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C85 1.544(5) . ?
C83 C84 1.547(5) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C87 1.525(5) . ?
C85 C88 1.538(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 O89 1.234(6) . ?
C89 O90 1.340(6) . ?
C89 C90 1.435(8) . ?
O90 C91 1.458(7) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.488(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 O93 1.214(7) . ?
C93 O94 1.350(6) . ?
C93 C94 1.490(8) . ?
O94 C95 1.423(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.469(9) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
O1 C1 N2 125.0(4) . . ?
O1 C1 C7A 127.4(4) . . ?
N2 C1 C7A 107.5(3) . . ?
C1 N2 C9 122.2(3) . . ?
C1 N2 C3 115.2(3) . . ?
C9 N2 C3 122.3(3) . . ?
N2 C3 C3A 102.0(3) . . ?
N2 C3 H3A 111.4 . . ?
C3A C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C3A C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
O8 C3A C3 111.4(3) . . ?
O8 C3A C4 101.9(3) . . ?
C3 C3A C4 126.6(3) . . ?
O8 C3A C7A 98.4(3) . . ?
C3 C3A C7A 105.2(3) . . ?
C4 C3A C7A 109.8(3) . . ?
C5 C4 C3A 105.3(3) . . ?
C5 C4 H4 127.3 . . ?
C3A C4 H4 127.3 . . ?
C4 C5 C6 106.2(3) . . ?
C4 C5 H5 126.9 . . ?
C6 C5 H5 126.9 . . ?
O8 C6 C5 101.1(3) . . ?
O8 C6 C7 101.0(3) . . ?
C5 C6 C7 106.8(3) . . ?
O8 C6 H6 115.4 . . ?
C5 C6 H6 115.4 . . ?
C7 C6 H6 115.4 . . ?
C12 C7 C7A 116.5(3) . . ?
C12 C7 C6 112.0(3) . . ?
C7A C7 C6 100.3(3) . . ?
C12 C7 H7 109.2 . . ?
C7A C7 H7 109.2 . . ?
C6 C7 H7 109.2 . . ?
C1 C7A C7 120.9(3) . . ?
C1 C7A C3A 101.1(3) . . ?
C7 C7A C3A 101.7(3) . . ?
C1 C7A H7A 110.7 . . ?
C7 C7A H7A 110.7 . . ?
C3A C7A H7A 110.7 . . ?
C3A O8 C6 96.3(3) . . ?
N2 C9 C10 113.1(3) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O10 C10 C9 107.0(3) . . ?
O10 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
O10 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C11 O10 C10 113.3(4) . . ?
O10 C11 H11A 109.5 . . ?
O10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O12 C12 N12 120.6(3) . . ?
O12 C12 C7 122.0(3) . . ?
N12 C12 C7 117.2(3) . . ?
C12 N12 N13 119.0(3) . . ?
C12 N12 H12 121(3) . . ?
N13 N12 H12 119(3) . . ?
C13 N13 N12 115.7(3) . . ?
N13 C13 C14 122.4(3) . . ?
N13 C13 C18 129.7(3) . . ?
C14 C13 C18 107.8(3) . . ?
C13 C14 C20 115.7(3) . . ?
C13 C14 C15 105.7(3) . . ?
C20 C14 C15 115.3(3) . . ?
C13 C14 C19 99.1(3) . . ?
C20 C14 C19 117.0(3) . . ?
C15 C14 C19 101.8(3) . . ?
C14 C15 C16 104.0(3) . . ?
C14 C15 H15A 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C17 C16 C15 103.1(3) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C16 C17 C18 107.3(3) . . ?
C16 C17 C19 103.1(3) . . ?
C18 C17 C19 102.5(3) . . ?
C16 C17 H17 114.2 . . ?
C18 C17 H17 114.2 . . ?
C19 C17 H17 114.2 . . ?
C13 C18 C17 100.8(3) . . ?
C13 C18 H18A 111.6 . . ?
C17 C18 H18A 111.6 . . ?
C13 C18 H18B 111.6 . . ?
C17 C18 H18B 111.6 . . ?
H18A C18 H18B 109.4 . . ?
C21 C19 C22 108.5(3) . . ?
C21 C19 C17 113.9(3) . . ?
C22 C19 C17 114.5(3) . . ?
C21 C19 C14 113.6(3) . . ?
C22 C19 C14 112.6(3) . . ?
C17 C19 C14 93.2(3) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O23 C23 N24 124.7(3) . . ?
O23 C23 C29A 127.9(4) . . ?
N24 C23 C29A 107.4(3) . . ?
C23 N24 C31 122.4(3) . . ?
C23 N24 C25 115.2(3) . . ?
C31 N24 C25 122.3(3) . . ?
N24 C25 C25A 101.8(3) . . ?
N24 C25 H25A 111.4 . . ?
C25A C25 H25A 111.4 . . ?
N24 C25 H25B 111.4 . . ?
C25A C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
O30 C25A C25 110.5(3) . . ?
O30 C25A C26 101.8(3) . . ?
C25 C25A C26 126.2(3) . . ?
O30 C25A C29A 98.6(3) . . ?
C25 C25A C29A 106.0(3) . . ?
C26 C25A C29A 110.3(3) . . ?
C27 C26 C25A 104.9(3) . . ?
C27 C26 H26 127.5 . . ?
C25A C26 H26 127.5 . . ?
C26 C27 C28 106.3(3) . . ?
C26 C27 H27 126.9 . . ?
C28 C27 H27 126.9 . . ?
O30 C28 C27 101.6(3) . . ?
O30 C28 C29 101.4(3) . . ?
C27 C28 C29 107.5(3) . . ?
O30 C28 H28 114.9 . . ?
C27 C28 H28 114.9 . . ?
C29 C28 H28 114.9 . . ?
C34 C29 C29A 117.0(3) . . ?
C34 C29 C28 111.5(3) . . ?
C29A C29 C28 100.0(3) . . ?
C34 C29 H29 109.3 . . ?
C29A C29 H29 109.3 . . ?
C28 C29 H29 109.3 . . ?
C23 C29A C29 120.9(3) . . ?
C23 C29A C25A 101.2(3) . . ?
C29 C29A C25A 101.9(3) . . ?
C23 C29A H29A 110.6 . . ?
C29 C29A H29A 110.6 . . ?
C25A C29A H29A 110.6 . . ?
C28 O30 C25A 95.4(3) . . ?
N24 C31 C32 112.3(3) . . ?
N24 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
N24 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
O32 C32 C31 106.3(3) . . ?
O32 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O32 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C33 O32 C32 112.0(4) . . ?
O32 C33 H33A 109.5 . . ?
O32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O34 C34 N34 120.4(3) . . ?
O34 C34 C29 122.1(3) . . ?
N34 C34 C29 117.3(3) . . ?
C34 N34 N35 119.9(3) . . ?
C34 N34 H34 118(3) . . ?
N35 N34 H34 121(3) . . ?
C35 N35 N34 114.3(3) . . ?
N35 C35 C36 122.6(3) . . ?
N35 C35 C40 129.4(3) . . ?
C36 C35 C40 107.7(3) . . ?
C42 C36 C35 116.5(3) . . ?
C42 C36 C37 114.4(4) . . ?
C35 C36 C37 103.1(3) . . ?
C42 C36 C41 118.1(4) . . ?
C35 C36 C41 100.5(3) . . ?
C37 C36 C41 101.8(3) . . ?
C38 C37 C36 104.4(3) . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C39 C38 C37 102.4(3) . . ?
C39 C38 H38A 111.3 . . ?
C37 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
C40 C39 C38 106.9(4) . . ?
C40 C39 C41 103.0(3) . . ?
C38 C39 C41 103.2(3) . . ?
C40 C39 H39 114.2 . . ?
C38 C39 H39 114.2 . . ?
C41 C39 H39 114.2 . . ?
C35 C40 C39 100.6(3) . . ?
C35 C40 H40A 111.6 . . ?
C39 C40 H40A 111.6 . . ?
C35 C40 H40B 111.6 . . ?
C39 C40 H40B 111.6 . . ?
H40A C40 H40B 109.4 . . ?
C43 C41 C44 108.4(4) . . ?
C43 C41 C39 113.8(4) . . ?
C44 C41 C39 113.8(4) . . ?
C43 C41 C36 114.0(3) . . ?
C44 C41 C36 113.0(3) . . ?
C39 C41 C36 93.5(3) . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O45 C45 N46 125.1(4) . . ?
O45 C45 C51A 127.7(4) . . ?
N46 C45 C51A 107.2(3) . . ?
C45 N46 C53 121.4(3) . . ?
C45 N46 C47 115.1(3) . . ?
C53 N46 C47 123.1(3) . . ?
N46 C47 C47A 102.0(3) . . ?
N46 C47 H47A 111.4 . . ?
C47A C47 H47A 111.4 . . ?
N46 C47 H47B 111.4 . . ?
C47A C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
O52 C47A C47 110.5(3) . . ?
O52 C47A C48 102.1(3) . . ?
C47 C47A C48 126.1(3) . . ?
O52 C47A C51A 99.6(3) . . ?
C47 C47A C51A 105.5(3) . . ?
C48 C47A C51A 110.0(3) . . ?
C49 C48 C47A 104.8(3) . . ?
C49 C48 H48 127.6 . . ?
C47A C48 H48 127.6 . . ?
C48 C49 C50 105.8(3) . . ?
C48 C49 H49 127.1 . . ?
C50 C49 H49 127.1 . . ?
O52 C50 C49 101.6(3) . . ?
O52 C50 C51 101.5(3) . . ?
C49 C50 C51 107.3(3) . . ?
O52 C50 H50 114.9 . . ?
C49 C50 H50 114.9 . . ?
C51 C50 H50 114.9 . . ?
C56 C51 C50 112.1(3) . . ?
C56 C51 C51A 116.4(3) . . ?
C50 C51 C51A 100.2(3) . . ?
C56 C51 H51 109.2 . . ?
C50 C51 H51 109.2 . . ?
C51A C51 H51 109.2 . . ?
C45 C51A C47A 101.5(3) . . ?
C45 C51A C51 120.1(3) . . ?
C47A C51A C51 101.1(3) . . ?
C45 C51A H51A 111.0 . . ?
C47A C51A H51A 111.0 . . ?
C51 C51A H51A 111.0 . . ?
C50 O52 C47A 95.4(3) . . ?
N46 C53 C54 113.3(3) . . ?
N46 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
N46 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
O54 C54 C53 106.6(4) . . ?
O54 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
O54 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
C54 O54 C55 112.6(4) . . ?
O54 C55 H55A 109.5 . . ?
O54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O56 C56 N56 121.1(3) . . ?
O56 C56 C51 121.6(3) . . ?
N56 C56 C51 117.2(3) . . ?
C56 N56 N57 119.4(3) . . ?
C56 N56 H56 122(3) . . ?
N57 N56 H56 119(3) . . ?
C57 N57 N56 115.5(3) . . ?
N57 C57 C62 130.0(3) . . ?
N57 C57 C58 121.7(3) . . ?
C62 C57 C58 108.2(3) . . ?
C64 C58 C57 115.8(3) . . ?
C64 C58 C59 115.9(3) . . ?
C57 C58 C59 104.5(3) . . ?
C64 C58 C63 117.0(3) . . ?
C57 C58 C63 99.2(3) . . ?
C59 C58 C63 102.1(3) . . ?
C60 C59 C58 103.9(3) . . ?
C60 C59 H59A 111.0 . . ?
C58 C59 H59A 111.0 . . ?
C60 C59 H59B 111.0 . . ?
C58 C59 H59B 111.0 . . ?
H59A C59 H59B 109.0 . . ?
C61 C60 C59 103.0(3) . . ?
C61 C60 H60A 111.2 . . ?
C59 C60 H60A 111.2 . . ?
C61 C60 H60B 111.2 . . ?
C59 C60 H60B 111.2 . . ?
H60A C60 H60B 109.1 . . ?
C60 C61 C62 106.6(3) . . ?
C60 C61 C63 103.5(3) . . ?
C62 C61 C63 102.6(3) . . ?
C60 C61 H61 114.3 . . ?
C62 C61 H61 114.3 . . ?
C63 C61 H61 114.3 . . ?
C57 C62 C61 100.5(3) . . ?
C57 C62 H62A 111.7 . . ?
C61 C62 H62A 111.7 . . ?
C57 C62 H62B 111.7 . . ?
C61 C62 H62B 111.7 . . ?
H62A C62 H62B 109.4 . . ?
C66 C63 C65 107.9(3) . . ?
C66 C63 C61 114.6(3) . . ?
C65 C63 C61 113.8(3) . . ?
C66 C63 C58 112.9(3) . . ?
C65 C63 C58 113.8(3) . . ?
C61 C63 C58 93.5(3) . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O67 C67 N68 124.5(3) . . ?
O67 C67 C73A 127.6(3) . . ?
N68 C67 C73A 107.8(3) . . ?
C67 N68 C75 122.7(3) . . ?
C67 N68 C69 115.2(3) . . ?
C75 N68 C69 122.0(3) . . ?
N68 C69 C69A 101.5(3) . . ?
N68 C69 H69A 111.5 . . ?
C69A C69 H69A 111.5 . . ?
N68 C69 H69B 111.5 . . ?
C69A C69 H69B 111.5 . . ?
H69A C69 H69B 109.3 . . ?
O74 C69A C69 110.4(3) . . ?
O74 C69A C70 101.8(3) . . ?
C69 C69A C70 126.2(3) . . ?
O74 C69A C73A 99.3(3) . . ?
C69 C69A C73A 106.0(3) . . ?
C70 C69A C73A 109.9(3) . . ?
C71 C70 C69A 104.6(3) . . ?
C71 C70 H70 127.7 . . ?
C69A C70 H70 127.7 . . ?
C70 C71 C72 106.6(3) . . ?
C70 C71 H71 126.7 . . ?
C72 C71 H71 126.7 . . ?
O74 C72 C71 101.5(3) . . ?
O74 C72 C73 101.1(3) . . ?
C71 C72 C73 107.0(3) . . ?
O74 C72 H72 115.1 . . ?
C71 C72 H72 115.1 . . ?
C73 C72 H72 115.1 . . ?
C78 C73 C73A 115.9(3) . . ?
C78 C73 C72 111.1(3) . . ?
C73A C73 C72 100.2(3) . . ?
C78 C73 H73 109.8 . . ?
C73A C73 H73 109.8 . . ?
C72 C73 H73 109.8 . . ?
C67 C73A C73 120.9(3) . . ?
C67 C73A C69A 101.2(3) . . ?
C73 C73A C69A 101.3(3) . . ?
C67 C73A H73A 110.7 . . ?
C73 C73A H73A 110.7 . . ?
C69A C73A H73A 110.7 . . ?
C72 O74 C69A 95.7(2) . . ?
N68 C75 C76 112.8(3) . . ?
N68 C75 H75A 109.0 . . ?
C76 C75 H75A 109.0 . . ?
N68 C75 H75B 109.0 . . ?
C76 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
O76 C76 C75 107.6(3) . . ?
O76 C76 H76A 110.2 . . ?
C75 C76 H76A 110.2 . . ?
O76 C76 H76B 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
C77 O76 C76 111.8(3) . . ?
O76 C77 H77A 109.5 . . ?
O76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O78 C78 N78 120.7(3) . . ?
O78 C78 C73 122.1(3) . . ?
N78 C78 C73 117.1(3) . . ?
C78 N78 N79 120.2(3) . . ?
C78 N78 H78 121(3) . . ?
N79 N78 H78 119(3) . . ?
C79 N79 N78 114.2(3) . . ?
N79 C79 C84 128.9(3) . . ?
N79 C79 C80 123.3(3) . . ?
C84 C79 C80 107.7(3) . . ?
C86 C80 C79 116.2(3) . . ?
C86 C80 C81 114.8(4) . . ?
C79 C80 C81 103.0(3) . . ?
C86 C80 C85 118.1(4) . . ?
C79 C80 C85 100.2(3) . . ?
C81 C80 C85 102.1(3) . . ?
C80 C81 C82 103.9(3) . . ?
C80 C81 H81A 111.0 . . ?
C82 C81 H81A 111.0 . . ?
C80 C81 H81B 111.0 . . ?
C82 C81 H81B 111.0 . . ?
H81A C81 H81B 109.0 . . ?
C83 C82 C81 102.8(3) . . ?
C83 C82 H82A 111.2 . . ?
C81 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C81 C82 H82B 111.2 . . ?
H82A C82 H82B 109.1 . . ?
C82 C83 C85 103.2(3) . . ?
C82 C83 C84 106.2(3) . . ?
C85 C83 C84 102.3(3) . . ?
C82 C83 H83 114.6 . . ?
C85 C83 H83 114.6 . . ?
C84 C83 H83 114.6 . . ?
C79 C84 C83 101.1(3) . . ?
C79 C84 H84A 111.5 . . ?
C83 C84 H84A 111.5 . . ?
C79 C84 H84B 111.5 . . ?
C83 C84 H84B 111.5 . . ?
H84A C84 H84B 109.4 . . ?
C87 C85 C88 108.3(4) . . ?
C87 C85 C83 113.9(3) . . ?
C88 C85 C83 113.7(3) . . ?
C87 C85 C80 113.8(3) . . ?
C88 C85 C80 112.6(3) . . ?
C83 C85 C80 94.1(3) . . ?
C80 C86 H86A 109.5 . . ?
C80 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C80 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O89 C89 O90 122.0(5) . . ?
O89 C89 C90 125.4(5) . . ?
O90 C89 C90 112.6(5) . . ?
C89 O90 C91 116.2(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O90 C91 C92 105.7(5) . . ?
O90 C91 H91A 110.6 . . ?
C92 C91 H91A 110.6 . . ?
O90 C91 H91B 110.6 . . ?
C92 C91 H91B 110.6 . . ?
H91A C91 H91B 108.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O93 C93 O94 121.3(5) . . ?
O93 C93 C94 124.3(5) . . ?
O94 C93 C94 113.7(4) . . ?
C93 O94 C95 118.0(4) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O94 C95 C96 108.9(5) . . ?
O94 C95 H95A 109.9 . . ?
C96 C95 H95A 109.9 . . ?
O94 C95 H95B 109.9 . . ?
C96 C95 H95B 109.9 . . ?
H95A C95 H95B 108.3 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
O1 C1 N2 C9 -2.0(6) . . . . ?
C7A C1 N2 C9 178.1(3) . . . . ?
O1 C1 N2 C3 -175.6(3) . . . . ?
C7A C1 N2 C3 4.5(4) . . . . ?
C1 N2 C3 C3A 14.8(4) . . . . ?
C9 N2 C3 C3A -158.8(3) . . . . ?
N2 C3 C3A O8 78.7(3) . . . . ?
N2 C3 C3A C4 -156.7(3) . . . . ?
N2 C3 C3A C7A -26.9(3) . . . . ?
O8 C3A C4 C5 -33.3(4) . . . . ?
C3 C3A C4 C5 -161.8(4) . . . . ?
C7A C3A C4 C5 70.3(4) . . . . ?
C3A C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 O8 30.8(4) . . . . ?
C4 C5 C6 C7 -74.4(4) . . . . ?
O8 C6 C7 C12 90.7(3) . . . . ?
C5 C6 C7 C12 -164.1(3) . . . . ?
O8 C6 C7 C7A -33.5(3) . . . . ?
C5 C6 C7 C7A 71.7(3) . . . . ?
O1 C1 C7A C7 48.3(5) . . . . ?
N2 C1 C7A C7 -131.8(3) . . . . ?
O1 C1 C7A C3A 159.3(3) . . . . ?
N2 C1 C7A C3A -20.8(3) . . . . ?
C12 C7 C7A C1 -14.0(5) . . . . ?
C6 C7 C7A C1 107.1(3) . . . . ?
C12 C7 C7A C3A -124.7(3) . . . . ?
C6 C7 C7A C3A -3.6(3) . . . . ?
O8 C3A C7A C1 -85.5(3) . . . . ?
C3 C3A C7A C1 29.5(3) . . . . ?
C4 C3A C7A C1 168.5(3) . . . . ?
O8 C3A C7A C7 39.6(3) . . . . ?
C3 C3A C7A C7 154.6(3) . . . . ?
C4 C3A C7A C7 -66.4(3) . . . . ?
C3 C3A O8 C6 -171.8(3) . . . . ?
C4 C3A O8 C6 50.7(3) . . . . ?
C7A C3A O8 C6 -61.7(3) . . . . ?
C5 C6 O8 C3A -49.2(3) . . . . ?
C7 C6 O8 C3A 60.5(3) . . . . ?
C1 N2 C9 C10 92.5(5) . . . . ?
C3 N2 C9 C10 -94.3(4) . . . . ?
N2 C9 C10 O10 176.1(3) . . . . ?
C9 C10 O10 C11 177.2(4) . . . . ?
C7A C7 C12 O12 108.6(4) . . . . ?
C6 C7 C12 O12 -6.0(5) . . . . ?
C7A C7 C12 N12 -76.8(4) . . . . ?
C6 C7 C12 N12 168.6(3) . . . . ?
O12 C12 N12 N13 -175.6(3) . . . . ?
C7 C12 N12 N13 9.7(5) . . . . ?
C12 N12 N13 C13 173.3(3) . . . . ?
N12 N13 C13 C14 -176.2(3) . . . . ?
N12 N13 C13 C18 -0.5(6) . . . . ?
N13 C13 C14 C20 14.3(5) . . . . ?
C18 C13 C14 C20 -162.2(3) . . . . ?
N13 C13 C14 C15 -114.6(4) . . . . ?
C18 C13 C14 C15 68.8(4) . . . . ?
N13 C13 C14 C19 140.3(4) . . . . ?
C18 C13 C14 C19 -36.2(4) . . . . ?
C13 C14 C15 C16 -69.1(4) . . . . ?
C20 C14 C15 C16 161.7(3) . . . . ?
C19 C14 C15 C16 34.0(3) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C15 C16 C17 C18 71.6(4) . . . . ?
C15 C16 C17 C19 -36.1(4) . . . . ?
N13 C13 C18 C17 -175.2(4) . . . . ?
C14 C13 C18 C17 1.0(4) . . . . ?
C16 C17 C18 C13 -72.9(4) . . . . ?
C19 C17 C18 C13 35.3(4) . . . . ?
C16 C17 C19 C21 -62.5(4) . . . . ?
C18 C17 C19 C21 -173.8(3) . . . . ?
C16 C17 C19 C22 171.8(3) . . . . ?
C18 C17 C19 C22 60.5(4) . . . . ?
C16 C17 C19 C14 55.2(3) . . . . ?
C18 C17 C19 C14 -56.2(3) . . . . ?
C13 C14 C19 C21 172.6(3) . . . . ?
C20 C14 C19 C21 -62.3(5) . . . . ?
C15 C14 C19 C21 64.3(4) . . . . ?
C13 C14 C19 C22 -63.6(4) . . . . ?
C20 C14 C19 C22 61.5(4) . . . . ?
C15 C14 C19 C22 -171.8(3) . . . . ?
C13 C14 C19 C17 54.7(3) . . . . ?
C20 C14 C19 C17 179.8(3) . . . . ?
C15 C14 C19 C17 -53.6(3) . . . . ?
O23 C23 N24 C31 1.6(6) . . . . ?
C29A C23 N24 C31 -179.7(3) . . . . ?
O23 C23 N24 C25 177.8(3) . . . . ?
C29A C23 N24 C25 -3.5(4) . . . . ?
C23 N24 C25 C25A -15.0(4) . . . . ?
C31 N24 C25 C25A 161.2(3) . . . . ?
N24 C25 C25A O30 -79.2(3) . . . . ?
N24 C25 C25A C26 157.7(3) . . . . ?
N24 C25 C25A C29A 26.6(3) . . . . ?
O30 C25A C26 C27 33.8(4) . . . . ?
C25 C25A C26 C27 160.4(4) . . . . ?
C29A C25A C26 C27 -70.1(4) . . . . ?
C25A C26 C27 C28 -1.5(4) . . . . ?
C26 C27 C28 O30 -31.5(4) . . . . ?
C26 C27 C28 C29 74.4(4) . . . . ?
O30 C28 C29 C34 -89.9(3) . . . . ?
C27 C28 C29 C34 164.0(3) . . . . ?
O30 C28 C29 C29A 34.5(3) . . . . ?
C27 C28 C29 C29A -71.6(3) . . . . ?
O23 C23 C29A C29 -50.5(5) . . . . ?
N24 C23 C29A C29 130.9(3) . . . . ?
O23 C23 C29A C25A -161.7(4) . . . . ?
N24 C23 C29A C25A 19.6(3) . . . . ?
C34 C29 C29A C23 12.9(5) . . . . ?
C28 C29 C29A C23 -107.6(3) . . . . ?
C34 C29 C29A C25A 123.8(3) . . . . ?
C28 C29 C29A C25A 3.3(3) . . . . ?
O30 C25A C29A C23 85.7(3) . . . . ?
C25 C25A C29A C23 -28.6(3) . . . . ?
C26 C25A C29A C23 -168.2(3) . . . . ?
O30 C25A C29A C29 -39.5(3) . . . . ?
C25 C25A C29A C29 -153.8(3) . . . . ?
C26 C25A C29A C29 66.6(3) . . . . ?
C27 C28 O30 C25A 49.9(3) . . . . ?
C29 C28 O30 C25A -60.8(3) . . . . ?
C25 C25A O30 C28 172.5(3) . . . . ?
C26 C25A O30 C28 -51.2(3) . . . . ?
C29A C25A O30 C28 61.8(3) . . . . ?
C23 N24 C31 C32 -99.7(4) . . . . ?
C25 N24 C31 C32 84.4(4) . . . . ?
N24 C31 C32 O32 -175.9(3) . . . . ?
C31 C32 O32 C33 -175.1(4) . . . . ?
C29A C29 C34 O34 -109.0(4) . . . . ?
C28 C29 C34 O34 5.2(5) . . . . ?
C29A C29 C34 N34 75.2(4) . . . . ?
C28 C29 C34 N34 -170.6(3) . . . . ?
O34 C34 N34 N35 176.0(3) . . . . ?
C29 C34 N34 N35 -8.1(5) . . . . ?
C34 N34 N35 C35 -164.9(3) . . . . ?
N34 N35 C35 C36 174.0(3) . . . . ?
N34 N35 C35 C40 1.5(6) . . . . ?
N35 C35 C36 C42 24.5(6) . . . . ?
C40 C35 C36 C42 -161.5(4) . . . . ?
N35 C35 C36 C37 -101.6(4) . . . . ?
C40 C35 C36 C37 72.3(4) . . . . ?
N35 C35 C36 C41 153.5(4) . . . . ?
C40 C35 C36 C41 -32.5(4) . . . . ?
C42 C36 C37 C38 162.2(3) . . . . ?
C35 C36 C37 C38 -70.3(4) . . . . ?
C41 C36 C37 C38 33.6(4) . . . . ?
C36 C37 C38 C39 1.2(4) . . . . ?
C37 C38 C39 C40 71.9(4) . . . . ?
C37 C38 C39 C41 -36.4(4) . . . . ?
N35 C35 C40 C39 171.1(4) . . . . ?
C36 C35 C40 C39 -2.3(4) . . . . ?
C38 C39 C40 C35 -71.1(4) . . . . ?
C41 C39 C40 C35 37.3(4) . . . . ?
C40 C39 C41 C43 -174.0(4) . . . . ?
C38 C39 C41 C43 -62.8(4) . . . . ?
C40 C39 C41 C44 61.2(4) . . . . ?
C38 C39 C41 C44 172.4(3) . . . . ?
C40 C39 C41 C36 -55.8(4) . . . . ?
C38 C39 C41 C36 55.3(3) . . . . ?
C42 C36 C41 C43 -61.8(5) . . . . ?
C35 C36 C41 C43 170.3(4) . . . . ?
C37 C36 C41 C43 64.4(4) . . . . ?
C42 C36 C41 C44 62.6(5) . . . . ?
C35 C36 C41 C44 -65.3(4) . . . . ?
C37 C36 C41 C44 -171.2(4) . . . . ?
C42 C36 C41 C39 -179.7(4) . . . . ?
C35 C36 C41 C39 52.4(3) . . . . ?
C37 C36 C41 C39 -53.5(3) . . . . ?
O45 C45 N46 C53 -4.6(6) . . . . ?
C51A C45 N46 C53 176.7(3) . . . . ?
O45 C45 N46 C47 -177.7(3) . . . . ?
C51A C45 N46 C47 3.5(4) . . . . ?
C45 N46 C47 C47A 15.2(4) . . . . ?
C53 N46 C47 C47A -157.7(3) . . . . ?
N46 C47 C47A O52 79.7(3) . . . . ?
N46 C47 C47A C48 -156.9(3) . . . . ?
N46 C47 C47A C51A -27.0(3) . . . . ?
O52 C47A C48 C49 -33.9(4) . . . . ?
C47 C47A C48 C49 -160.7(4) . . . . ?
C51A C47A C48 C49 71.2(4) . . . . ?
C47A C48 C49 C50 1.4(4) . . . . ?
C48 C49 C50 O52 31.6(4) . . . . ?
C48 C49 C50 C51 -74.4(4) . . . . ?
O52 C50 C51 C56 89.3(3) . . . . ?
C49 C50 C51 C56 -164.5(3) . . . . ?
O52 C50 C51 C51A -34.8(3) . . . . ?
C49 C50 C51 C51A 71.3(3) . . . . ?
O45 C45 C51A C47A 161.3(4) . . . . ?
N46 C45 C51A C47A -20.0(3) . . . . ?
O45 C45 C51A C51 51.0(5) . . . . ?
N46 C45 C51A C51 -130.3(3) . . . . ?
O52 C47A C51A C45 -85.4(3) . . . . ?
C47 C47A C51A C45 29.1(3) . . . . ?
C48 C47A C51A C45 167.9(3) . . . . ?
O52 C47A C51A C51 38.8(3) . . . . ?
C47 C47A C51A C51 153.3(3) . . . . ?
C48 C47A C51A C51 -68.0(3) . . . . ?
C56 C51 C51A C45 -13.2(5) . . . . ?
C50 C51 C51A C45 107.9(3) . . . . ?
C56 C51 C51A C47A -123.7(3) . . . . ?
C50 C51 C51A C47A -2.6(3) . . . . ?
C49 C50 O52 C47A -50.1(3) . . . . ?
C51 C50 O52 C47A 60.5(3) . . . . ?
C47 C47A O52 C50 -172.0(3) . . . . ?
C48 C47A O52 C50 51.6(3) . . . . ?
C51A C47A O52 C50 -61.4(3) . . . . ?
C45 N46 C53 C54 98.5(5) . . . . ?
C47 N46 C53 C54 -88.9(5) . . . . ?
N46 C53 C54 O54 178.0(4) . . . . ?
C53 C54 O54 C55 176.7(5) . . . . ?
C50 C51 C56 O56 -6.1(5) . . . . ?
C51A C51 C56 O56 108.5(4) . . . . ?
C50 C51 C56 N56 169.4(3) . . . . ?
C51A C51 C56 N56 -76.0(4) . . . . ?
O56 C56 N56 N57 -176.2(3) . . . . ?
C51 C56 N56 N57 8.2(5) . . . . ?
C56 N56 N57 C57 172.1(3) . . . . ?
N56 N57 C57 C62 -1.1(6) . . . . ?
N56 N57 C57 C58 -176.7(3) . . . . ?
N57 C57 C58 C64 14.9(5) . . . . ?
C62 C57 C58 C64 -161.6(3) . . . . ?
N57 C57 C58 C59 -113.8(4) . . . . ?
C62 C57 C58 C59 69.7(4) . . . . ?
N57 C57 C58 C63 141.0(4) . . . . ?
C62 C57 C58 C63 -35.5(4) . . . . ?
C64 C58 C59 C60 161.7(3) . . . . ?
C57 C58 C59 C60 -69.5(4) . . . . ?
C63 C58 C59 C60 33.4(4) . . . . ?
C58 C59 C60 C61 1.1(4) . . . . ?
C59 C60 C61 C62 71.8(4) . . . . ?
C59 C60 C61 C63 -35.9(4) . . . . ?
N57 C57 C62 C61 -175.5(4) . . . . ?
C58 C57 C62 C61 0.6(4) . . . . ?
C60 C61 C62 C57 -72.9(4) . . . . ?
C63 C61 C62 C57 35.4(4) . . . . ?
C60 C61 C63 C66 171.9(3) . . . . ?
C62 C61 C63 C66 61.2(4) . . . . ?
C60 C61 C63 C65 -63.3(4) . . . . ?
C62 C61 C63 C65 -174.0(3) . . . . ?
C60 C61 C63 C58 54.7(3) . . . . ?
C62 C61 C63 C58 -56.0(3) . . . . ?
C64 C58 C63 C66 60.9(4) . . . . ?
C57 C58 C63 C66 -64.4(4) . . . . ?
C59 C58 C63 C66 -171.5(3) . . . . ?
C64 C58 C63 C65 -62.7(5) . . . . ?
C57 C58 C63 C65 172.1(3) . . . . ?
C59 C58 C63 C65 64.9(4) . . . . ?
C64 C58 C63 C61 179.4(3) . . . . ?
C57 C58 C63 C61 54.1(3) . . . . ?
C59 C58 C63 C61 -53.0(3) . . . . ?
O67 C67 N68 C75 3.8(6) . . . . ?
C73A C67 N68 C75 -178.8(3) . . . . ?
O67 C67 N68 C69 179.8(3) . . . . ?
C73A C67 N68 C69 -2.7(4) . . . . ?
C67 N68 C69 C69A -15.4(4) . . . . ?
C75 N68 C69 C69A 160.6(3) . . . . ?
N68 C69 C69A O74 -80.2(3) . . . . ?
N68 C69 C69A C70 157.0(3) . . . . ?
N68 C69 C69A C73A 26.5(3) . . . . ?
O74 C69A C70 C71 34.1(4) . . . . ?
C69 C69A C70 C71 160.5(3) . . . . ?
C73A C69A C70 C71 -70.5(4) . . . . ?
C69A C70 C71 C72 -1.9(4) . . . . ?
C70 C71 C72 O74 -30.8(4) . . . . ?
C70 C71 C72 C73 74.7(4) . . . . ?
O74 C72 C73 C78 -88.2(3) . . . . ?
C71 C72 C73 C78 166.0(3) . . . . ?
O74 C72 C73 C73A 34.8(3) . . . . ?
C71 C72 C73 C73A -71.0(3) . . . . ?
O67 C67 C73A C73 -53.1(5) . . . . ?
N68 C67 C73A C73 129.6(3) . . . . ?
O67 C67 C73A C69A -163.7(3) . . . . ?
N68 C67 C73A C69A 18.9(3) . . . . ?
C78 C73 C73A C67 11.5(5) . . . . ?
C72 C73 C73A C67 -108.1(3) . . . . ?
C78 C73 C73A C69A 122.1(3) . . . . ?
C72 C73 C73A C69A 2.5(3) . . . . ?
O74 C69A C73A C67 86.3(3) . . . . ?
C69 C69A C73A C67 -28.2(3) . . . . ?
C70 C69A C73A C67 -167.4(3) . . . . ?
O74 C69A C73A C73 -38.7(3) . . . . ?
C69 C69A C73A C73 -153.2(3) . . . . ?
C70 C69A C73A C73 67.6(3) . . . . ?
C71 C72 O74 C69A 49.5(3) . . . . ?
C73 C72 O74 C69A -60.6(3) . . . . ?
C69 C69A O74 C72 172.6(3) . . . . ?
C70 C69A O74 C72 -51.2(3) . . . . ?
C73A C69A O74 C72 61.6(3) . . . . ?
C67 N68 C75 C76 -111.9(4) . . . . ?
C69 N68 C75 C76 72.4(4) . . . . ?
N68 C75 C76 O76 178.5(3) . . . . ?
C75 C76 O76 C77 -172.6(3) . . . . ?
C73A C73 C78 O78 -108.9(4) . . . . ?
C72 C73 C78 O78 4.6(5) . . . . ?
C73A C73 C78 N78 75.0(4) . . . . ?
C72 C73 C78 N78 -171.5(3) . . . . ?
O78 C78 N78 N79 177.7(3) . . . . ?
C73 C78 N78 N79 -6.1(5) . . . . ?
C78 N78 N79 C79 -162.0(3) . . . . ?
N78 N79 C79 C84 0.6(6) . . . . ?
N78 N79 C79 C80 175.8(3) . . . . ?
N79 C79 C80 C86 22.6(6) . . . . ?
C84 C79 C80 C86 -161.3(4) . . . . ?
N79 C79 C80 C81 -103.8(4) . . . . ?
C84 C79 C80 C81 72.3(4) . . . . ?
N79 C79 C80 C85 151.1(4) . . . . ?
C84 C79 C80 C85 -32.8(4) . . . . ?
C86 C80 C81 C82 162.2(3) . . . . ?
C79 C80 C81 C82 -70.5(4) . . . . ?
C85 C80 C81 C82 33.2(4) . . . . ?
C80 C81 C82 C83 1.1(4) . . . . ?
C81 C82 C83 C85 -35.8(4) . . . . ?
C81 C82 C83 C84 71.4(4) . . . . ?
N79 C79 C84 C83 173.9(4) . . . . ?
C80 C79 C84 C83 -1.8(4) . . . . ?
C82 C83 C84 C79 -71.3(4) . . . . ?
C85 C83 C84 C79 36.6(4) . . . . ?
C82 C83 C85 C87 -63.6(4) . . . . ?
C84 C83 C85 C87 -173.8(4) . . . . ?
C82 C83 C85 C88 171.7(3) . . . . ?
C84 C83 C85 C88 61.5(4) . . . . ?
C82 C83 C85 C80 54.7(3) . . . . ?
C84 C83 C85 C80 -55.4(3) . . . . ?
C86 C80 C85 C87 -61.6(5) . . . . ?
C79 C80 C85 C87 171.1(3) . . . . ?
C81 C80 C85 C87 65.3(4) . . . . ?
C86 C80 C85 C88 62.2(5) . . . . ?
C79 C80 C85 C88 -65.1(4) . . . . ?
C81 C80 C85 C88 -170.9(3) . . . . ?
C86 C80 C85 C83 180.0(3) . . . . ?
C79 C80 C85 C83 52.7(3) . . . . ?
C81 C80 C85 C83 -53.2(3) . . . . ?
O89 C89 O90 C91 -1.2(8) . . . . ?
C90 C89 O90 C91 178.8(5) . . . . ?
C89 O90 C91 C92 179.6(6) . . . . ?
O93 C93 O94 C95 12.0(8) . . . . ?
C94 C93 O94 C95 -176.8(5) . . . . ?
C93 O94 C95 C96 178.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H12 O78 0.98(5) 1.98(5) 2.921(4) 161(4) 1_556
N34 H34 O56 0.91(5) 2.03(5) 2.910(4) 165(4) 1_455
N56 H56 O34 0.87(5) 2.08(5) 2.928(4) 163(4) 1_655
N78 H78 O12 0.95(5) 1.99(5) 2.915(4) 163(4) 1_554

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_11_ksm20
_database_code_depnum_ccdc_archive 'CCDC 1873457'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"N'-[(1R,2E,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-ylidene]-2-furohydrazide (-)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H20 N2 O2'
_chemical_formula_sum            'C15 H20 N2 O2'
_chemical_formula_weight         260.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.6401(9)
_cell_length_b                   13.1077(13)
_cell_length_c                   11.0890(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.310(4)
_cell_angle_gamma                90
_cell_volume                     1440.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4254
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      20.11

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9432
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27666
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         25.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5454
_reflns_number_gt                3608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.999

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0577P)²+0.1296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 1379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         5454
_refine_ls_number_parameters     349
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.1074(3) 0.0032(2) 0.1935(3) 0.0642(8) Uani 1 1 d . . . . .
N1 N 0.3227(3) -0.0320(2) 0.0217(3) 0.0448(8) Uani 1 1 d . . . . .
C1 C 0.5115(4) -0.0396(3) -0.0523(3) 0.0529(10) Uani 1 1 d . . . . .
O2 O -0.0257(3) -0.1516(3) 0.0470(3) 0.0879(11) Uani 1 1 d . . . . .
N2 N 0.2632(3) 0.0114(3) 0.1017(3) 0.0461(8) Uani 1 1 d . . . . .
H2 H 0.2969 0.0661 0.1439 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4336(4) 0.0064(3) 0.0247(3) 0.0456(9) Uani 1 1 d . . . . .
C3 C 0.5148(4) 0.0943(4) 0.1006(4) 0.0613(11) Uani 1 1 d . . . . .
H3A H 0.5371 0.0854 0.1929 0.074 Uiso 1 1 calc R U . . .
H3B H 0.4680 0.1587 0.0735 0.074 Uiso 1 1 calc R U . . .
C4 C 0.6408(4) 0.0871(4) 0.0638(4) 0.0675(12) Uani 1 1 d . . . . .
H4A H 0.6957 0.1493 0.0810 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7178(4) -0.0088(4) 0.1289(4) 0.0810(15) Uani 1 1 d . . . . .
H5A H 0.8067 -0.0108 0.1236 0.097 Uiso 1 1 calc R U . . .
H5B H 0.7270 -0.0122 0.2191 0.097 Uiso 1 1 calc R U . . .
C6 C 0.6297(4) -0.0950(4) 0.0514(5) 0.0755(14) Uani 1 1 d . . . . .
H6A H 0.5977 -0.1374 0.1059 0.091 Uiso 1 1 calc R U . . .
H6B H 0.6789 -0.1372 0.0117 0.091 Uiso 1 1 calc R U . . .
C7 C 0.5811(4) 0.0564(4) -0.0799(4) 0.0643(12) Uani 1 1 d . . . . .
C8 C 0.4836(6) 0.1333(5) -0.1689(5) 0.1021(19) Uani 1 1 d . . . . .
H8A H 0.5299 0.1964 -0.1671 0.153 Uiso 1 1 calc R U . . .
H8B H 0.4100 0.1447 -0.1399 0.153 Uiso 1 1 calc R U . . .
H8C H 0.4494 0.1071 -0.2556 0.153 Uiso 1 1 calc R U . . .
C9 C 0.6893(5) 0.0331(5) -0.1376(5) 0.0995(19) Uani 1 1 d . . . . .
H9A H 0.6466 0.0093 -0.2249 0.149 Uiso 1 1 calc R U . . .
H9B H 0.7493 -0.0185 -0.0867 0.149 Uiso 1 1 calc R U . . .
H9C H 0.7395 0.0940 -0.1373 0.149 Uiso 1 1 calc R U . . .
C10 C 0.4296(5) -0.1070(4) -0.1647(4) 0.0803(15) Uani 1 1 d . . . . .
H10A H 0.3901 -0.1617 -0.1332 0.120 Uiso 1 1 calc R U . . .
H10B H 0.4875 -0.1346 -0.2058 0.120 Uiso 1 1 calc R U . . .
H10C H 0.3596 -0.0673 -0.2261 0.120 Uiso 1 1 calc R U . . .
C11 C 0.1532(4) -0.0310(3) 0.1144(3) 0.0450(9) Uani 1 1 d . . . . .
C12 C 0.0873(4) -0.1185(3) 0.0322(4) 0.0459(10) Uani 1 1 d . . . . .
C13 C 0.1068(5) -0.1765(5) -0.0581(6) 0.097(2) Uani 1 1 d . . . . .
H13 H 0.1754 -0.1689 -0.0907 0.117 Uiso 1 1 calc R U . . .
C14 C 0.0052(6) -0.2513(5) -0.0954(6) 0.095(2) Uani 1 1 d . . . . .
H14 H -0.0044 -0.3039 -0.1543 0.115 Uiso 1 1 calc R U . . .
C15 C -0.0709(5) -0.2325(4) -0.0320(5) 0.0826(16) Uani 1 1 d . . . . .
H15 H -0.1477 -0.2698 -0.0394 0.099 Uiso 1 1 calc R U . . .
O3 O 0.3749(3) 0.1679(2) 0.2965(3) 0.0680(8) Uani 1 1 d . . . . .
N3 N 0.1956(3) 0.1828(2) 0.5052(3) 0.0459(8) Uani 1 1 d . . . . .
O4 O 0.5061(4) 0.3256(3) 0.4298(3) 0.0814(10) Uani 1 1 d . . . . .
N4 N 0.2406(3) 0.1483(2) 0.4096(3) 0.0503(8) Uani 1 1 d . . . . .
H4 H 0.2045 0.0949 0.3655 0.060 Uiso 1 1 calc R U . . .
C16 C 0.0357(4) 0.1691(3) 0.6156(3) 0.0523(9) Uani 1 1 d . . . . .
C17 C 0.0949(4) 0.1369(3) 0.5158(3) 0.0462(9) Uani 1 1 d . . . . .
C18 C 0.0112(4) 0.0496(4) 0.4392(4) 0.0641(12) Uani 1 1 d . . . . .
H18A H 0.0641 -0.0123 0.4503 0.077 Uiso 1 1 calc R U . . .
H18B H -0.0287 0.0659 0.3477 0.077 Uiso 1 1 calc R U . . .
C19 C -0.0967(4) 0.0401(4) 0.5008(4) 0.0689(13) Uani 1 1 d . . . . .
H19 H -0.1795 0.0056 0.4462 0.083 Uiso 1 1 calc R U . . .
C20 C -0.0288(6) -0.0077(4) 0.6335(5) 0.0904(16) Uani 1 1 d . . . . .
H20A H 0.0230 -0.0675 0.6289 0.109 Uiso 1 1 calc R U . . .
H20B H -0.0945 -0.0267 0.6714 0.109 Uiso 1 1 calc R U . . .
C21 C 0.0645(5) 0.0792(4) 0.7118(4) 0.0755(14) Uani 1 1 d . . . . .
H21A H 0.0428 0.0973 0.7868 0.091 Uiso 1 1 calc R U . . .
H21B H 0.1585 0.0590 0.7404 0.091 Uiso 1 1 calc R U . . .
C22 C -0.1173(4) 0.1519(4) 0.5339(4) 0.0631(12) Uani 1 1 d . . . . .
C23 C -0.1716(5) 0.2220(5) 0.4158(4) 0.0842(16) Uani 1 1 d . . . . .
H23A H -0.2612 0.2010 0.3629 0.126 Uiso 1 1 calc R U . . .
H23B H -0.1140 0.2179 0.3665 0.126 Uiso 1 1 calc R U . . .
H23C H -0.1738 0.2910 0.4440 0.126 Uiso 1 1 calc R U . . .
C24 C -0.2105(5) 0.1634(5) 0.6124(5) 0.0946(17) Uani 1 1 d . . . . .
H24A H -0.2109 0.2333 0.6381 0.142 Uiso 1 1 calc R U . . .
H24B H -0.1779 0.1209 0.6880 0.142 Uiso 1 1 calc R U . . .
H24C H -0.3004 0.1431 0.5598 0.142 Uiso 1 1 calc R U . . .
C25 C 0.0814(5) 0.2723(4) 0.6749(4) 0.0756(14) Uani 1 1 d . . . . .
H25A H 0.1755 0.2695 0.7280 0.113 Uiso 1 1 calc R U . . .
H25B H 0.0302 0.2914 0.7269 0.113 Uiso 1 1 calc R U . . .
H25C H 0.0677 0.3217 0.6074 0.113 Uiso 1 1 calc R U . . .
C26 C 0.3403(4) 0.1973(3) 0.3850(3) 0.0454(9) Uani 1 1 d . . . . .
C27 C 0.4058(4) 0.2853(3) 0.4644(3) 0.0443(10) Uani 1 1 d . . . . .
C28 C 0.3959(5) 0.3409(4) 0.5611(4) 0.0765(14) Uani 1 1 d . . . . .
H28 H 0.3361 0.3302 0.6035 0.092 Uiso 1 1 calc R U . . .
C29 C 0.4928(5) 0.4188(5) 0.5870(5) 0.0863(17) Uani 1 1 d . . . . .
H29 H 0.5091 0.4695 0.6495 0.104 Uiso 1 1 calc R U . . .
C30 C 0.5554(5) 0.4063(5) 0.5068(5) 0.0873(17) Uani 1 1 d . . . . .
H30 H 0.6249 0.4478 0.5034 0.105 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 C11 1.232(4) . ?
N1 C2 1.272(5) . ?
N1 N2 1.386(4) . ?
C1 C2 1.514(5) . ?
C1 C10 1.518(6) . ?
C1 C6 1.543(6) . ?
C1 C7 1.545(6) . ?
O2 C12 1.343(5) . ?
O2 C15 1.349(6) . ?
N2 C11 1.349(5) . ?
N2 H2 0.8600 . ?
C2 C3 1.502(6) . ?
C3 C4 1.540(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.531(7) . ?
C4 C7 1.539(6) . ?
C4 H4A 0.9800 . ?
C5 C6 1.518(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.524(7) . ?
C7 C9 1.537(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.474(5) . ?
C12 C13 1.332(6) . ?
C13 C14 1.405(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.274(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
O3 C26 1.229(4) . ?
N3 C17 1.271(5) . ?
N3 N4 1.388(4) . ?
O4 C30 1.341(6) . ?
O4 C27 1.365(5) . ?
N4 C26 1.350(5) . ?
N4 H4 0.8600 . ?
C16 C25 1.505(6) . ?
C16 C17 1.519(5) . ?
C16 C21 1.544(6) . ?
C16 C22 1.565(6) . ?
C17 C18 1.508(6) . ?
C18 C19 1.540(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.519(6) . ?
C19 C22 1.545(6) . ?
C19 H19 0.9800 . ?
C20 C21 1.552(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.531(6) . ?
C22 C24 1.546(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.464(5) . ?
C27 C28 1.332(6) . ?
C28 C29 1.404(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.301(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 N2 117.1(3) . . ?
C2 C1 C10 115.2(3) . . ?
C2 C1 C6 103.4(3) . . ?
C10 C1 C6 114.0(4) . . ?
C2 C1 C7 100.8(3) . . ?
C10 C1 C7 119.0(3) . . ?
C6 C1 C7 102.2(3) . . ?
C12 O2 C15 107.3(4) . . ?
C11 N2 N1 120.9(3) . . ?
C11 N2 H2 119.5 . . ?
N1 N2 H2 119.5 . . ?
N1 C2 C3 131.1(3) . . ?
N1 C2 C1 121.4(3) . . ?
C3 C2 C1 107.5(3) . . ?
C2 C3 C4 100.6(3) . . ?
C2 C3 H3A 111.7 . . ?
C4 C3 H3A 111.7 . . ?
C2 C3 H3B 111.7 . . ?
C4 C3 H3B 111.7 . . ?
H3A C3 H3B 109.4 . . ?
C5 C4 C3 107.1(4) . . ?
C5 C4 C7 102.8(4) . . ?
C3 C4 C7 102.6(3) . . ?
C5 C4 H4A 114.3 . . ?
C3 C4 H4A 114.3 . . ?
C7 C4 H4A 114.3 . . ?
C6 C5 C4 103.3(3) . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C5 C6 C1 103.9(4) . . ?
C5 C6 H6A 111.0 . . ?
C1 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
C1 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C8 C7 C9 107.3(4) . . ?
C8 C7 C4 115.2(4) . . ?
C9 C7 C4 113.2(4) . . ?
C8 C7 C1 113.8(4) . . ?
C9 C7 C1 113.9(4) . . ?
C4 C7 C1 93.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 N2 120.5(3) . . ?
O1 C11 C12 120.1(3) . . ?
N2 C11 C12 119.4(3) . . ?
C13 C12 O2 107.3(4) . . ?
C13 C12 C11 137.8(4) . . ?
O2 C12 C11 114.9(3) . . ?
C12 C13 C14 107.9(5) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
C15 C14 C13 106.1(5) . . ?
C15 C14 H14 126.9 . . ?
C13 C14 H14 126.9 . . ?
C14 C15 O2 111.2(5) . . ?
C14 C15 H15 124.4 . . ?
O2 C15 H15 124.4 . . ?
C17 N3 N4 116.9(3) . . ?
C30 O4 C27 106.9(4) . . ?
C26 N4 N3 120.9(3) . . ?
C26 N4 H4 119.5 . . ?
N3 N4 H4 119.5 . . ?
C25 C16 C17 114.5(3) . . ?
C25 C16 C21 115.7(3) . . ?
C17 C16 C21 105.1(3) . . ?
C25 C16 C22 119.0(4) . . ?
C17 C16 C22 99.1(3) . . ?
C21 C16 C22 101.2(3) . . ?
N3 C17 C18 130.7(4) . . ?
N3 C17 C16 121.5(3) . . ?
C18 C17 C16 107.8(3) . . ?
C17 C18 C19 101.2(3) . . ?
C17 C18 H18A 111.5 . . ?
C19 C18 H18A 111.5 . . ?
C17 C18 H18B 111.5 . . ?
C19 C18 H18B 111.5 . . ?
H18A C18 H18B 109.4 . . ?
C20 C19 C18 107.1(4) . . ?
C20 C19 C22 102.7(4) . . ?
C18 C19 C22 102.8(3) . . ?
C20 C19 H19 114.3 . . ?
C18 C19 H19 114.3 . . ?
C22 C19 H19 114.3 . . ?
C19 C20 C21 102.8(4) . . ?
C19 C20 H20A 111.2 . . ?
C21 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
C21 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C16 C21 C20 104.3(3) . . ?
C16 C21 H21A 110.9 . . ?
C20 C21 H21A 110.9 . . ?
C16 C21 H21B 110.9 . . ?
C20 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C23 C22 C24 107.6(4) . . ?
C23 C22 C19 114.1(4) . . ?
C24 C22 C19 113.7(4) . . ?
C23 C22 C16 113.5(4) . . ?
C24 C22 C16 113.9(4) . . ?
C19 C22 C16 93.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 N4 119.8(3) . . ?
O3 C26 C27 120.8(4) . . ?
N4 C26 C27 119.4(3) . . ?
C28 C27 O4 108.2(4) . . ?
C28 C27 C26 139.1(4) . . ?
O4 C27 C26 112.7(3) . . ?
C27 C28 C29 107.2(4) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
C30 C29 C28 106.8(4) . . ?
C30 C29 H29 126.6 . . ?
C28 C29 H29 126.6 . . ?
C29 C30 O4 110.8(5) . . ?
C29 C30 H30 124.6 . . ?
O4 C30 H30 124.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 C11 -173.2(3) . . . . ?
N2 N1 C2 C3 -0.9(6) . . . . ?
N2 N1 C2 C1 176.0(3) . . . . ?
C10 C1 C2 N1 20.4(5) . . . . ?
C6 C1 C2 N1 -104.6(4) . . . . ?
C7 C1 C2 N1 149.9(3) . . . . ?
C10 C1 C2 C3 -162.0(4) . . . . ?
C6 C1 C2 C3 72.9(4) . . . . ?
C7 C1 C2 C3 -32.5(4) . . . . ?
N1 C2 C3 C4 174.4(4) . . . . ?
C1 C2 C3 C4 -2.9(4) . . . . ?
C2 C3 C4 C5 -70.1(4) . . . . ?
C2 C3 C4 C7 37.8(4) . . . . ?
C3 C4 C5 C6 71.9(4) . . . . ?
C7 C4 C5 C6 -35.8(4) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C2 C1 C6 C5 -70.3(4) . . . . ?
C10 C1 C6 C5 163.9(4) . . . . ?
C7 C1 C6 C5 34.2(4) . . . . ?
C5 C4 C7 C8 173.0(4) . . . . ?
C3 C4 C7 C8 61.9(5) . . . . ?
C5 C4 C7 C9 -63.0(5) . . . . ?
C3 C4 C7 C9 -174.1(4) . . . . ?
C5 C4 C7 C1 54.8(4) . . . . ?
C3 C4 C7 C1 -56.3(4) . . . . ?
C2 C1 C7 C8 -66.6(4) . . . . ?
C10 C1 C7 C8 60.4(5) . . . . ?
C6 C1 C7 C8 -173.0(4) . . . . ?
C2 C1 C7 C9 169.9(3) . . . . ?
C10 C1 C7 C9 -63.1(5) . . . . ?
C6 C1 C7 C9 63.4(4) . . . . ?
C2 C1 C7 C4 52.7(3) . . . . ?
C10 C1 C7 C4 179.8(4) . . . . ?
C6 C1 C7 C4 -53.7(4) . . . . ?
N1 N2 C11 O1 174.1(3) . . . . ?
N1 N2 C11 C12 -6.3(5) . . . . ?
C15 O2 C12 C13 2.2(6) . . . . ?
C15 O2 C12 C11 -178.5(4) . . . . ?
O1 C11 C12 C13 -177.9(6) . . . . ?
N2 C11 C12 C13 2.5(8) . . . . ?
O1 C11 C12 O2 3.1(5) . . . . ?
N2 C11 C12 O2 -176.5(4) . . . . ?
O2 C12 C13 C14 -2.9(7) . . . . ?
C11 C12 C13 C14 178.0(5) . . . . ?
C12 C13 C14 C15 2.6(8) . . . . ?
C13 C14 C15 O2 -1.3(8) . . . . ?
C12 O2 C15 C14 -0.5(7) . . . . ?
C17 N3 N4 C26 175.0(3) . . . . ?
N4 N3 C17 C18 -1.2(6) . . . . ?
N4 N3 C17 C16 -179.1(3) . . . . ?
C25 C16 C17 N3 14.6(5) . . . . ?
C21 C16 C17 N3 -113.4(4) . . . . ?
C22 C16 C17 N3 142.3(4) . . . . ?
C25 C16 C17 C18 -163.8(4) . . . . ?
C21 C16 C17 C18 68.2(4) . . . . ?
C22 C16 C17 C18 -36.0(4) . . . . ?
N3 C17 C18 C19 -176.5(4) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C17 C18 C19 C20 -73.5(4) . . . . ?
C17 C18 C19 C22 34.3(4) . . . . ?
C18 C19 C20 C21 70.9(5) . . . . ?
C22 C19 C20 C21 -37.0(5) . . . . ?
C25 C16 C21 C20 163.1(4) . . . . ?
C17 C16 C21 C20 -69.6(4) . . . . ?
C22 C16 C21 C20 33.1(5) . . . . ?
C19 C20 C21 C16 1.9(5) . . . . ?
C20 C19 C22 C23 173.9(4) . . . . ?
C18 C19 C22 C23 62.7(5) . . . . ?
C20 C19 C22 C24 -62.2(5) . . . . ?
C18 C19 C22 C24 -173.3(4) . . . . ?
C20 C19 C22 C16 56.0(4) . . . . ?
C18 C19 C22 C16 -55.2(4) . . . . ?
C25 C16 C22 C23 60.2(5) . . . . ?
C17 C16 C22 C23 -64.4(5) . . . . ?
C21 C16 C22 C23 -171.9(4) . . . . ?
C25 C16 C22 C24 -63.4(5) . . . . ?
C17 C16 C22 C24 172.0(4) . . . . ?
C21 C16 C22 C24 64.5(5) . . . . ?
C25 C16 C22 C19 178.6(4) . . . . ?
C17 C16 C22 C19 54.0(3) . . . . ?
C21 C16 C22 C19 -53.5(3) . . . . ?
N3 N4 C26 O3 -177.1(3) . . . . ?
N3 N4 C26 C27 2.8(5) . . . . ?
C30 O4 C27 C28 -0.3(5) . . . . ?
C30 O4 C27 C26 178.5(4) . . . . ?
O3 C26 C27 C28 177.0(5) . . . . ?
N4 C26 C27 C28 -2.9(8) . . . . ?
O3 C26 C27 O4 -1.3(5) . . . . ?
N4 C26 C27 O4 178.8(3) . . . . ?
O4 C27 C28 C29 0.3(6) . . . . ?
C26 C27 C28 C29 -178.0(5) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 O4 0.1(7) . . . . ?
C27 O4 C30 C29 0.2(7) . . . . ?

_refine_diff_density_max         0.125
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1860267'
_audit_update_record             
;
2018-08-05 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C27 H33 N3 O3), C4 H8 O2'
_chemical_formula_sum            'C58 H74 N6 O8'
_chemical_formula_weight         983.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.949(2)
_cell_length_b                   15.752(3)
_cell_length_c                   31.273(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.92(3)
_cell_angle_gamma                90
_cell_volume                     5328.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      31.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.80246
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59231
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.638
_diffrn_reflns_theta_max         31.021
_diffrn_reflns_theta_full        28.782
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             21802
_reflns_number_gt                16961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_max     0.868
_reflns_Friedel_fraction_full    0.894

_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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_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)+8P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 5605 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   1.0(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         21802
_refine_ls_number_parameters     1314
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 1.0820(4) 0.8509(2) 0.42804(11) 0.0250(8) Uani 1 1 d . . . . .
C1 C 1.0105(5) 0.8845(3) 0.44999(15) 0.0205(10) Uani 1 1 d . . . . .
N2 N 1.0005(4) 0.9693(3) 0.45557(14) 0.0222(9) Uani 1 1 d . . . . .
C3 C 0.9195(6) 0.9926(3) 0.48662(17) 0.0256(12) Uani 1 1 d . . . . .
H3A H 0.8403 1.0162 0.4718 0.031 Uiso 1 1 calc R U . . .
H3B H 0.9596 1.0346 0.5078 0.031 Uiso 1 1 calc R U . . .
C3A C 0.8996(5) 0.9099(3) 0.50821(15) 0.0203(10) Uani 1 1 d . . . . .
C4 C 0.7914(5) 0.8865(4) 0.53028(16) 0.0258(11) Uani 1 1 d . . . . .
H4 H 0.7120 0.9123 0.5267 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8316(5) 0.8219(4) 0.55592(16) 0.0259(11) Uani 1 1 d . . . . .
H5 H 0.7864 0.7909 0.5743 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9657(5) 0.8078(3) 0.54957(15) 0.0224(11) Uani 1 1 d . . . . .
H6 H 1.0185 0.7784 0.5741 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9617(5) 0.7645(3) 0.50493(15) 0.0206(10) Uani 1 1 d . . . . .
H7 H 0.8967 0.7194 0.5012 0.025 Uiso 1 1 calc R U . . .
C7A C 0.9200(5) 0.8405(3) 0.47462(15) 0.0186(10) Uani 1 1 d . . . . .
H7A H 0.8410 0.8273 0.4551 0.022 Uiso 1 1 calc R U . . .
O8 O 1.0040(3) 0.8913(2) 0.54113(11) 0.0217(8) Uani 1 1 d . . . . .
C9 C 1.0686(5) 1.0317(3) 0.43543(16) 0.0248(11) Uani 1 1 d . . . . .
H9A H 1.1283 1.0024 0.4198 0.030 Uiso 1 1 calc R U . . .
H9B H 1.1164 1.0673 0.4582 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9870(5) 1.0888(3) 0.40400(17) 0.0263(12) Uani 1 1 d . . . . .
H10A H 0.9252 1.1166 0.4193 0.032 Uiso 1 1 calc R U . . .
H10B H 1.0385 1.1337 0.3937 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9208(5) 1.0409(3) 0.36567(17) 0.0252(11) Uani 1 1 d . . . . .
C12 C 0.9721(6) 1.0370(4) 0.32706(17) 0.0336(14) Uani 1 1 d . . . . .
H12 H 1.0466 1.0667 0.3252 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9153(7) 0.9903(5) 0.2916(2) 0.0445(16) Uani 1 1 d . . . . .
H13 H 0.9495 0.9894 0.2655 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8102(8) 0.9460(5) 0.2948(2) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.7718 0.9130 0.2710 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7594(7) 0.9488(5) 0.3324(2) 0.0478(18) Uani 1 1 d . . . . .
H15 H 0.6870 0.9168 0.3345 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8127(6) 0.9980(4) 0.3676(2) 0.0348(14) Uani 1 1 d . . . . .
H16 H 0.7742 1.0017 0.3927 0.042 Uiso 1 1 calc R U . . .
O17 O 1.1784(3) 0.7363(2) 0.52760(11) 0.0231(8) Uani 1 1 d . . . . .
C17 C 1.0859(5) 0.7262(3) 0.49987(15) 0.0193(10) Uani 1 1 d . . . . .
N17 N 1.0899(4) 0.6756(3) 0.46523(12) 0.0200(9) Uani 1 1 d . . . . .
H17 H 1.1586 0.6492 0.4620 0.024 Uiso 1 1 calc R U . . .
N18 N 0.9848(4) 0.6659(3) 0.43497(13) 0.0208(9) Uani 1 1 d . . . . .
C18 C 1.0006(5) 0.6282(3) 0.39979(15) 0.0215(10) Uani 1 1 d . . . . .
C19 C 1.1185(6) 0.5954(4) 0.38634(16) 0.0337(13) Uani 1 1 d . . . . .
H19A H 1.1537 0.5477 0.4049 0.040 Uiso 1 1 calc R U . . .
H19B H 1.1812 0.6408 0.3868 0.040 Uiso 1 1 calc R U . . .
C20 C 1.0704(6) 0.5659(4) 0.34002(18) 0.0374(15) Uani 1 1 d . . . . .
H10 H 1.1357 0.5607 0.3211 0.045 Uiso 1 1 calc R U . . .
C21 C 0.9978(6) 0.4844(4) 0.3443(2) 0.0431(15) Uani 1 1 d . . . . .
H21A H 1.0446 0.4452 0.3655 0.052 Uiso 1 1 calc R U . . .
H21B H 0.9779 0.4551 0.3160 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8789(6) 0.5166(4) 0.36023(18) 0.0332(13) Uani 1 1 d . . . . .
H22A H 0.8043 0.5017 0.3395 0.040 Uiso 1 1 calc R U . . .
H22B H 0.8713 0.4925 0.3889 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8975(5) 0.6136(3) 0.36293(15) 0.0251(11) Uani 1 1 d . . . . .
C24 C 0.9686(6) 0.6316(4) 0.32429(16) 0.0332(13) Uani 1 1 d . . . . .
C25 C 0.7813(5) 0.6653(4) 0.36481(18) 0.0336(13) Uani 1 1 d . . . . .
H25A H 0.8006 0.7259 0.3634 0.050 Uiso 1 1 calc R U . . .
H25B H 0.7503 0.6531 0.3919 0.050 Uiso 1 1 calc R U . . .
H25C H 0.7181 0.6502 0.3403 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8948(6) 0.6105(5) 0.27956(18) 0.0486(18) Uani 1 1 d . . . . .
H26A H 0.8545 0.5552 0.2808 0.073 Uiso 1 1 calc R U . . .
H26B H 0.9510 0.6086 0.2581 0.073 Uiso 1 1 calc R U . . .
H26C H 0.8319 0.6543 0.2714 0.073 Uiso 1 1 calc R U . . .
C27 C 1.0132(7) 0.7223(5) 0.32378(19) 0.0457(17) Uani 1 1 d . . . . .
H27A H 1.0819 0.7257 0.3071 0.069 Uiso 1 1 calc R U . . .
H27B H 1.0413 0.7413 0.3535 0.069 Uiso 1 1 calc R U . . .
H27C H 0.9454 0.7587 0.3103 0.069 Uiso 1 1 calc R U . . .
O28 O 1.0898(4) 0.5341(2) 0.92882(11) 0.0253(8) Uani 1 1 d . . . . .
C28 C 1.0155(5) 0.5673(3) 0.94964(15) 0.0194(10) Uani 1 1 d . . . . .
N29 N 0.9994(4) 0.6514(3) 0.95366(13) 0.0218(9) Uani 1 1 d . . . . .
C30 C 0.9161(6) 0.6747(3) 0.98426(17) 0.0281(12) Uani 1 1 d . . . . .
H30A H 0.8368 0.6972 0.9690 0.034 Uiso 1 1 calc R U . . .
H30B H 0.9545 0.7176 1.0053 0.034 Uiso 1 1 calc R U . . .
C30A C 0.8978(5) 0.5920(3) 1.00619(15) 0.0198(10) Uani 1 1 d . . . . .
C31 C 0.7892(5) 0.5679(4) 1.02757(16) 0.0252(11) Uani 1 1 d . . . . .
H31 H 0.7089 0.5924 1.0231 0.030 Uiso 1 1 calc R U . . .
C32 C 0.8297(5) 0.5053(4) 1.05398(16) 0.0252(11) Uani 1 1 d . . . . .
H32 H 0.7834 0.4744 1.0721 0.030 Uiso 1 1 calc R U . . .
C33 C 0.9655(5) 0.4920(3) 1.04981(17) 0.0227(11) Uani 1 1 d . . . . .
H33 H 1.0172 0.4642 1.0751 0.027 Uiso 1 1 calc R U . . .
C34 C 0.9658(5) 0.4479(3) 1.00540(15) 0.0201(10) Uani 1 1 d . . . . .
H34 H 0.9018 0.4021 1.0014 0.024 Uiso 1 1 calc R U . . .
C34A C 0.9248(5) 0.5219(3) 0.97387(15) 0.0192(10) Uani 1 1 d . . . . .
H34A H 0.8477 0.5066 0.9538 0.023 Uiso 1 1 calc R U . . .
O35 O 1.0008(3) 0.5768(2) 1.04048(11) 0.0212(8) Uani 1 1 d . . . . .
C36 C 1.0666(5) 0.7150(3) 0.93320(18) 0.0267(11) Uani 1 1 d . . . . .
H36A H 1.1274 0.6864 0.9178 0.032 Uiso 1 1 calc R U . . .
H36B H 1.1128 0.7517 0.9558 0.032 Uiso 1 1 calc R U . . .
C37 C 0.9816(5) 0.7701(3) 0.90122(18) 0.0280(12) Uani 1 1 d . . . . .
H37A H 0.9214 0.7993 0.9167 0.034 Uiso 1 1 calc R U . . .
H37B H 1.0316 0.8142 0.8894 0.034 Uiso 1 1 calc R U . . .
C38 C 0.9124(5) 0.7196(4) 0.86430(18) 0.0271(12) Uani 1 1 d . . . . .
C39 C 0.9657(6) 0.7012(4) 0.82783(19) 0.0358(14) Uani 1 1 d . . . . .
H39 H 1.0449 0.7235 0.8253 0.043 Uiso 1 1 calc R U . . .
C40 C 0.9040(7) 0.6504(5) 0.7951(2) 0.0458(16) Uani 1 1 d . . . . .
H40 H 0.9416 0.6376 0.7705 0.055 Uiso 1 1 calc R U . . .
C41 C 0.7896(7) 0.6185(5) 0.7981(2) 0.0511(18) Uani 1 1 d . . . . .
H41 H 0.7475 0.5840 0.7756 0.061 Uiso 1 1 calc R U . . .
C42 C 0.7355(7) 0.6369(5) 0.8343(2) 0.0459(16) Uani 1 1 d . . . . .
H42 H 0.6563 0.6144 0.8367 0.055 Uiso 1 1 calc R U . . .
C43 C 0.7959(6) 0.6876(4) 0.8670(2) 0.0362(14) Uani 1 1 d . . . . .
H43 H 0.7575 0.7005 0.8915 0.043 Uiso 1 1 calc R U . . .
O44 O 1.1826(4) 0.4218(2) 1.03012(11) 0.0244(8) Uani 1 1 d . . . . .
C44 C 1.0913(5) 0.4102(3) 1.00180(15) 0.0195(10) Uani 1 1 d . . . . .
N44 N 1.0991(4) 0.3602(3) 0.96768(12) 0.0200(9) Uani 1 1 d . . . . .
H44 H 1.1692 0.3350 0.9649 0.024 Uiso 1 1 calc R U . . .
N45 N 0.9948(4) 0.3489(3) 0.93677(12) 0.0217(9) Uani 1 1 d . . . . .
C45 C 1.0118(5) 0.3135(3) 0.90158(15) 0.0223(10) Uani 1 1 d . . . . .
C46 C 1.1319(5) 0.2841(4) 0.88738(16) 0.0303(12) Uani 1 1 d . . . . .
H46A H 1.1706 0.2372 0.9057 0.036 Uiso 1 1 calc R U . . .
H46B H 1.1917 0.3313 0.8876 0.036 Uiso 1 1 calc R U . . .
C47 C 1.0838(6) 0.2539(4) 0.84108(17) 0.0308(13) Uani 1 1 d . . . . .
H47 H 1.1482 0.2503 0.8217 0.037 Uiso 1 1 calc R U . . .
C48 C 1.0132(6) 0.1708(4) 0.84533(18) 0.0363(14) Uani 1 1 d . . . . .
H48A H 1.0620 0.1317 0.8661 0.044 Uiso 1 1 calc R U . . .
H48B H 0.9930 0.1420 0.8170 0.044 Uiso 1 1 calc R U . . .
C49 C 0.8949(6) 0.2001(3) 0.86209(17) 0.0291(12) Uani 1 1 d . . . . .
H49A H 0.8901 0.1756 0.8909 0.035 Uiso 1 1 calc R U . . .
H49B H 0.8200 0.1836 0.8418 0.035 Uiso 1 1 calc R U . . .
C50 C 0.9090(5) 0.2979(3) 0.86464(15) 0.0242(11) Uani 1 1 d . . . . .
C51 C 0.9785(5) 0.3181(4) 0.82618(15) 0.0277(11) Uani 1 1 d . . . . .
C52 C 0.7918(5) 0.3469(4) 0.86687(17) 0.0304(12) Uani 1 1 d . . . . .
H52A H 0.8086 0.4079 0.8656 0.046 Uiso 1 1 calc R U . . .
H52B H 0.7618 0.3337 0.8941 0.046 Uiso 1 1 calc R U . . .
H52C H 0.7288 0.3309 0.8424 0.046 Uiso 1 1 calc R U . . .
C53 C 1.0201(6) 0.4091(4) 0.82490(18) 0.0358(14) Uani 1 1 d . . . . .
H53A H 1.0853 0.4135 0.8068 0.054 Uiso 1 1 calc R U . . .
H53B H 1.0522 0.4283 0.8543 0.054 Uiso 1 1 calc R U . . .
H53C H 0.9499 0.4448 0.8127 0.054 Uiso 1 1 calc R U . . .
C54 C 0.9046(6) 0.2976(4) 0.78219(17) 0.0376(14) Uani 1 1 d . . . . .
H54A H 0.8786 0.2380 0.7816 0.056 Uiso 1 1 calc R U . . .
H54B H 0.9561 0.3072 0.7597 0.056 Uiso 1 1 calc R U . . .
H54C H 0.8315 0.3342 0.7769 0.056 Uiso 1 1 calc R U . . .
O55 O 0.4043(4) 0.1437(2) 0.07228(11) 0.0256(8) Uani 1 1 d . . . . .
C55 C 0.4803(5) 0.1127(3) 0.05187(14) 0.0185(10) Uani 1 1 d . . . . .
N56 N 0.4943(4) 0.0287(3) 0.04527(13) 0.0213(9) Uani 1 1 d . . . . .
C57 C 0.5811(5) 0.0081(3) 0.01544(17) 0.0248(11) Uani 1 1 d . . . . .
H57A H 0.5443 -0.0324 -0.0071 0.030 Uiso 1 1 calc R U . . .
H57B H 0.6589 -0.0161 0.0311 0.030 Uiso 1 1 calc R U . . .
C57A C 0.6028(5) 0.0929(3) -0.00361(15) 0.0188(10) Uani 1 1 d . . . . .
C58 C 0.7149(5) 0.1174(4) -0.02313(16) 0.0249(11) Uani 1 1 d . . . . .
H58 H 0.7935 0.0904 -0.0190 0.030 Uiso 1 1 calc R U . . .
C59 C 0.6799(5) 0.1848(4) -0.04730(17) 0.0268(11) Uani 1 1 d . . . . .
H59 H 0.7295 0.2170 -0.0637 0.032 Uiso 1 1 calc R U . . .
C60 C 0.5454(5) 0.2005(3) -0.04362(16) 0.0239(11) Uani 1 1 d . . . . .
H60 H 0.4970 0.2329 -0.0681 0.029 Uiso 1 1 calc R U . . .
C61 C 0.5431(5) 0.2378(3) 0.00261(15) 0.0200(10) Uani 1 1 d . . . . .
H61 H 0.6105 0.2809 0.0091 0.024 Uiso 1 1 calc R U . . .
C61A C 0.5771(5) 0.1591(3) 0.03071(15) 0.0182(10) Uani 1 1 d . . . . .
H61A H 0.6533 0.1697 0.0522 0.022 Uiso 1 1 calc R U . . .
O62 O 0.5037(3) 0.1152(2) -0.03781(10) 0.0207(7) Uani 1 1 d . . . . .
C63 C 0.4309(5) -0.0366(3) 0.06589(17) 0.0257(11) Uani 1 1 d . . . . .
H63A H 0.3890 -0.0755 0.0434 0.031 Uiso 1 1 calc R U . . .
H63B H 0.3665 -0.0098 0.0804 0.031 Uiso 1 1 calc R U . . .
C64 C 0.5172(5) -0.0878(3) 0.09907(17) 0.0248(11) Uani 1 1 d . . . . .
H64A H 0.4698 -0.1338 0.1106 0.030 Uiso 1 1 calc R U . . .
H64B H 0.5822 -0.1144 0.0848 0.030 Uiso 1 1 calc R U . . .
C65 C 0.5769(5) -0.0329(3) 0.13590(17) 0.0251(11) Uani 1 1 d . . . . .
C66 C 0.5233(6) -0.0235(4) 0.17288(19) 0.0344(13) Uani 1 1 d . . . . .
H66 H 0.4505 -0.0542 0.1760 0.041 Uiso 1 1 calc R U . . .
C67 C 0.5767(6) 0.0313(5) 0.2056(2) 0.0414(16) Uani 1 1 d . . . . .
H67 H 0.5388 0.0385 0.2307 0.050 Uiso 1 1 calc R U . . .
C68 C 0.6833(7) 0.0749(4) 0.2020(2) 0.0430(16) Uani 1 1 d . . . . .
H68 H 0.7191 0.1119 0.2245 0.052 Uiso 1 1 calc R U . . .
C69 C 0.7385(6) 0.0643(4) 0.1651(2) 0.0387(14) Uani 1 1 d . . . . .
H69 H 0.8126 0.0939 0.1625 0.046 Uiso 1 1 calc R U . . .
C70 C 0.6857(6) 0.0109(4) 0.13230(18) 0.0296(12) Uani 1 1 d . . . . .
H70 H 0.7236 0.0040 0.1072 0.036 Uiso 1 1 calc R U . . .
O71 O 0.3315(3) 0.2742(2) -0.02442(11) 0.0250(8) Uani 1 1 d . . . . .
C71 C 0.4201(5) 0.2797(3) 0.00570(15) 0.0203(10) Uani 1 1 d . . . . .
N71 N 0.4133(4) 0.3274(3) 0.04071(12) 0.0207(9) Uani 1 1 d . . . . .
H71 H 0.3482 0.3597 0.0417 0.025 Uiso 1 1 calc R U . . .
N72 N 0.5090(4) 0.3256(3) 0.07531(13) 0.0225(9) Uani 1 1 d . . . . .
C72 C 0.4932(5) 0.3716(3) 0.10792(16) 0.0257(11) Uani 1 1 d . . . . .
C73 C 0.3897(5) 0.4308(4) 0.11402(17) 0.0308(13) Uani 1 1 d . . . . .
H73A H 0.3088 0.4015 0.1096 0.037 Uiso 1 1 calc R U . . .
H73B H 0.3861 0.4802 0.0943 0.037 Uiso 1 1 calc R U . . .
C74 C 0.4283(6) 0.4573(4) 0.16147(17) 0.0334(13) Uani 1 1 d . . . . .
H74 H 0.3889 0.5108 0.1698 0.040 Uiso 1 1 calc R U . . .
C75 C 0.4056(7) 0.3796(5) 0.18853(19) 0.0451(16) Uani 1 1 d . . . . .
H75A H 0.3233 0.3545 0.1785 0.054 Uiso 1 1 calc R U . . .
H75B H 0.4119 0.3945 0.2196 0.054 Uiso 1 1 calc R U . . .
C76 C 0.5107(6) 0.3182(4) 0.18072(19) 0.0391(15) Uani 1 1 d . . . . .
H76A H 0.5647 0.3043 0.2082 0.047 Uiso 1 1 calc R U . . .
H76B H 0.4766 0.2649 0.1669 0.047 Uiso 1 1 calc R U . . .
C77 C 0.5826(5) 0.3685(3) 0.15009(16) 0.0273(11) Uani 1 1 d . . . . .
C78 C 0.5699(5) 0.4607(4) 0.16608(16) 0.0293(12) Uani 1 1 d . . . . .
C79 C 0.7091(6) 0.3343(4) 0.14660(18) 0.0352(13) Uani 1 1 d . . . . .
H79A H 0.7467 0.3689 0.1261 0.053 Uiso 1 1 calc R U . . .
H79B H 0.7019 0.2755 0.1364 0.053 Uiso 1 1 calc R U . . .
H79C H 0.7611 0.3364 0.1751 0.053 Uiso 1 1 calc R U . . .
C80 C 0.6341(6) 0.4747(4) 0.21289(17) 0.0394(14) Uani 1 1 d . . . . .
H80A H 0.7237 0.4685 0.2142 0.059 Uiso 1 1 calc R U . . .
H80B H 0.6041 0.4326 0.2319 0.059 Uiso 1 1 calc R U . . .
H80C H 0.6154 0.5319 0.2224 0.059 Uiso 1 1 calc R U . . .
C81 C 0.6184(6) 0.5275(4) 0.13756(18) 0.0368(14) Uani 1 1 d . . . . .
H81A H 0.5848 0.5166 0.1072 0.055 Uiso 1 1 calc R U . . .
H81B H 0.7089 0.5248 0.1415 0.055 Uiso 1 1 calc R U . . .
H81C H 0.5927 0.5840 0.1458 0.055 Uiso 1 1 calc R U . . .
O82 O 0.3959(4) 0.4531(2) 0.57021(11) 0.0254(8) Uani 1 1 d . . . . .
C82 C 0.4732(5) 0.4234(3) 0.55000(15) 0.0199(10) Uani 1 1 d . . . . .
N83 N 0.4902(4) 0.3391(3) 0.54295(13) 0.0230(9) Uani 1 1 d . . . . .
C84 C 0.5785(5) 0.3206(3) 0.51407(17) 0.0256(11) Uani 1 1 d . . . . .
H84A H 0.5442 0.2797 0.4913 0.031 Uiso 1 1 calc R U . . .
H84B H 0.6565 0.2977 0.5301 0.031 Uiso 1 1 calc R U . . .
C84A C 0.5983(5) 0.4061(3) 0.49513(15) 0.0192(10) Uani 1 1 d . . . . .
C85 C 0.7122(5) 0.4323(3) 0.47636(16) 0.0246(11) Uani 1 1 d . . . . .
H85 H 0.7916 0.4066 0.4810 0.029 Uiso 1 1 calc R U . . .
C86 C 0.6758(5) 0.4996(4) 0.45196(17) 0.0268(12) Uani 1 1 d . . . . .
H86 H 0.7248 0.5326 0.4357 0.032 Uiso 1 1 calc R U . . .
C87 C 0.5426(5) 0.5129(3) 0.45528(15) 0.0231(11) Uani 1 1 d . . . . .
H87 H 0.4949 0.5449 0.4305 0.028 Uiso 1 1 calc R U . . .
C88 C 0.5335(5) 0.5503(3) 0.50059(15) 0.0199(10) Uani 1 1 d . . . . .
H88 H 0.5996 0.5942 0.5076 0.024 Uiso 1 1 calc R U . . .
C88A C 0.5698(5) 0.4720(3) 0.52910(14) 0.0189(10) Uani 1 1 d . . . . .
H88A H 0.6452 0.4837 0.5507 0.023 Uiso 1 1 calc R U . . .
O89 O 0.5000(3) 0.4274(2) 0.46042(11) 0.0219(8) Uani 1 1 d . . . . .
C90 C 0.4327(5) 0.2737(3) 0.56543(17) 0.0267(12) Uani 1 1 d . . . . .
H90A H 0.3935 0.2316 0.5441 0.032 Uiso 1 1 calc R U . . .
H90B H 0.3669 0.2995 0.5796 0.032 Uiso 1 1 calc R U . . .
C91 C 0.5246(5) 0.2282(3) 0.59955(17) 0.0259(11) Uani 1 1 d . . . . .
H91A H 0.4807 0.1837 0.6135 0.031 Uiso 1 1 calc R U . . .
H91B H 0.5884 0.2001 0.5853 0.031 Uiso 1 1 calc R U . . .
C92 C 0.5865(5) 0.2882(3) 0.63361(17) 0.0257(11) Uani 1 1 d . . . . .
C93 C 0.5308(6) 0.3094(4) 0.66912(19) 0.0320(13) Uani 1 1 d . . . . .
H93 H 0.4553 0.2828 0.6729 0.038 Uiso 1 1 calc R U . . .
C94 C 0.5842(7) 0.3694(4) 0.6995(2) 0.0421(16) Uani 1 1 d . . . . .
H94 H 0.5450 0.3838 0.7235 0.050 Uiso 1 1 calc R U . . .
C95 C 0.6954(6) 0.4075(4) 0.6938(2) 0.0423(15) Uani 1 1 d . . . . .
H95 H 0.7325 0.4484 0.7141 0.051 Uiso 1 1 calc R U . . .
C96 C 0.7514(6) 0.3859(4) 0.6589(2) 0.0407(15) Uani 1 1 d . . . . .
H96 H 0.8276 0.4116 0.6553 0.049 Uiso 1 1 calc R U . . .
C97 C 0.6975(6) 0.3274(4) 0.6294(2) 0.0325(13) Uani 1 1 d . . . . .
H97 H 0.7372 0.3134 0.6054 0.039 Uiso 1 1 calc R U . . .
O98 O 0.3236(3) 0.5884(2) 0.47204(11) 0.0233(8) Uani 1 1 d . . . . .
C98 C 0.4102(5) 0.5915(3) 0.50298(15) 0.0204(10) Uani 1 1 d . . . . .
N98 N 0.3990(4) 0.6350(3) 0.53886(13) 0.0221(9) Uani 1 1 d . . . . .
H98 H 0.3320 0.6649 0.5405 0.026 Uiso 1 1 calc R U . . .
N99 N 0.4945(4) 0.6323(3) 0.57338(12) 0.0215(9) Uani 1 1 d . . . . .
C99 C 0.4755(5) 0.6716(3) 0.60745(16) 0.0247(11) Uani 1 1 d . . . . .
C100 C 0.3659(6) 0.7239(4) 0.61563(17) 0.0302(13) Uani 1 1 d . . . . .
H10C H 0.2889 0.6899 0.6119 0.036 Uiso 1 1 calc R U . . .
H10D H 0.3540 0.7743 0.5965 0.036 Uiso 1 1 calc R U . . .
C101 C 0.4065(6) 0.7493(4) 0.66326(17) 0.0325(13) Uani 1 1 d . . . . .
H101 H 0.3630 0.8002 0.6727 0.039 Uiso 1 1 calc R U . . .
C102 C 0.3965(6) 0.6696(4) 0.69061(18) 0.0347(13) Uani 1 1 d . . . . .
H10E H 0.3165 0.6403 0.6819 0.042 Uiso 1 1 calc R U . . .
H10F H 0.4062 0.6834 0.7218 0.042 Uiso 1 1 calc R U . . .
C103 C 0.5051(6) 0.6155(4) 0.68016(18) 0.0341(13) Uani 1 1 d . . . . .
H10G H 0.4750 0.5612 0.6664 0.041 Uiso 1 1 calc R U . . .
H10H H 0.5639 0.6030 0.7068 0.041 Uiso 1 1 calc R U . . .
C104 C 0.5676(5) 0.6706(3) 0.64831(16) 0.0255(11) Uani 1 1 d . . . . .
C105 C 0.5472(5) 0.7605(3) 0.66558(15) 0.0279(11) Uani 1 1 d . . . . .
C106 C 0.6970(5) 0.6427(4) 0.64410(18) 0.0333(13) Uani 1 1 d . . . . .
H10I H 0.7313 0.6809 0.6242 0.050 Uiso 1 1 calc R U . . .
H10J H 0.6949 0.5847 0.6327 0.050 Uiso 1 1 calc R U . . .
H10K H 0.7490 0.6445 0.6726 0.050 Uiso 1 1 calc R U . . .
C107 C 0.6142(6) 0.7771(4) 0.71133(17) 0.0417(15) Uani 1 1 d . . . . .
H10L H 0.7037 0.7730 0.7117 0.063 Uiso 1 1 calc R U . . .
H10M H 0.5885 0.7348 0.7311 0.063 Uiso 1 1 calc R U . . .
H10N H 0.5935 0.8340 0.7206 0.063 Uiso 1 1 calc R U . . .
O109 O 0.7123(7) 0.1059(5) 0.7592(2) 0.092(2) Uani 1 1 d . . . . .
C109 C 0.6117(7) 0.1069(5) 0.7351(2) 0.0470(17) Uani 1 1 d . . . . .
C108 C 0.5855(7) 0.8306(4) 0.63654(18) 0.0391(15) Uani 1 1 d . . . . .
H10O H 0.5533 0.8176 0.6062 0.059 Uiso 1 1 calc R U . . .
H10P H 0.6759 0.8341 0.6403 0.059 Uiso 1 1 calc R U . . .
H10Q H 0.5518 0.8850 0.6444 0.059 Uiso 1 1 calc R U . . .
O110 O 0.5118(5) 0.1532(3) 0.74299(16) 0.0491(12) Uani 1 1 d . . . . .
C110 C 0.5802(9) 0.0539(6) 0.6964(3) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.5885 0.0874 0.6706 0.092 Uiso 1 1 calc R U . . .
H11B H 0.4948 0.0339 0.6945 0.092 Uiso 1 1 calc R U . . .
H11C H 0.6363 0.0051 0.6982 0.092 Uiso 1 1 calc R U . . .
C111 C 0.5354(9) 0.2073(5) 0.7814(3) 0.062(2) Uani 1 1 d . . . . .
H11D H 0.5983 0.2509 0.7780 0.075 Uiso 1 1 calc R U . . .
H11E H 0.5647 0.1731 0.8075 0.075 Uiso 1 1 calc R U . . .
C112 C 0.4108(9) 0.2485(6) 0.7846(3) 0.074(3) Uani 1 1 d . . . . .
H11F H 0.4189 0.2845 0.8105 0.111 Uiso 1 1 calc R U . . .
H11G H 0.3491 0.2042 0.7866 0.111 Uiso 1 1 calc R U . . .
H11H H 0.3846 0.2832 0.7588 0.111 Uiso 1 1 calc R U . . .
O113 O 0.9144(5) 0.7832(4) 0.6997(2) 0.0706(17) Uani 1 1 d . . . . .
C113 C 1.0126(7) 0.8016(5) 0.7222(3) 0.0519(18) Uani 1 1 d . . . . .
O114 O 1.0194(5) 0.8552(3) 0.75615(17) 0.0506(13) Uani 1 1 d . . . . .
C114 C 1.1333(9) 0.7688(7) 0.7164(4) 0.088(3) Uani 1 1 d . . . . .
H11I H 1.1780 0.7498 0.7444 0.131 Uiso 1 1 calc R U . . .
H11J H 1.1806 0.8137 0.7047 0.131 Uiso 1 1 calc R U . . .
H11K H 1.1226 0.7208 0.6962 0.131 Uiso 1 1 calc R U . . .
C115 C 0.9067(7) 0.8931(5) 0.7651(3) 0.0520(19) Uani 1 1 d . . . . .
H11L H 0.8478 0.8483 0.7707 0.062 Uiso 1 1 calc R U . . .
H11M H 0.8680 0.9268 0.7398 0.062 Uiso 1 1 calc R U . . .
C116 C 0.9359(9) 0.9484(5) 0.8033(3) 0.070(3) Uani 1 1 d . . . . .
H11N H 0.9554 0.9133 0.8294 0.105 Uiso 1 1 calc R U . . .
H11O H 0.8646 0.9845 0.8059 0.105 Uiso 1 1 calc R U . . .
H11P H 1.0073 0.9841 0.8001 0.105 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 C1 1.237(6) . ?
C1 N2 1.353(6) . ?
C1 C7A 1.514(7) . ?
N2 C9 1.438(6) . ?
N2 C3 1.460(6) . ?
C3 C3A 1.499(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3A O8 1.445(6) . ?
C3A C4 1.506(7) . ?
C3A C7A 1.556(6) . ?
C4 C5 1.328(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.528(7) . ?
C5 H5 0.9500 . ?
C6 O8 1.418(6) . ?
C6 C7 1.548(7) . ?
C6 H6 1.0000 . ?
C7 C17 1.517(7) . ?
C7 C7A 1.552(7) . ?
C7 H7 1.0000 . ?
C7A H7A 1.0000 . ?
C9 C10 1.516(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.503(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.373(8) . ?
C11 C12 1.410(7) . ?
C12 C13 1.393(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O17 C17 1.237(6) . ?
C17 N17 1.351(6) . ?
N17 N18 1.380(6) . ?
N17 H17 0.8800 . ?
N18 C18 1.285(6) . ?
C18 C23 1.500(7) . ?
C18 C19 1.509(7) . ?
C19 C20 1.534(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(10) . ?
C20 C24 1.545(9) . ?
C20 H10 1.0000 . ?
C21 C22 1.550(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.541(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.520(8) . ?
C23 C24 1.562(7) . ?
C24 C27 1.510(9) . ?
C24 C26 1.539(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O28 C28 1.235(6) . ?
C28 N29 1.345(6) . ?
C28 C34A 1.518(7) . ?
N29 C36 1.449(6) . ?
N29 C30 1.467(6) . ?
C30 C30A 1.500(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30A O35 1.451(6) . ?
C30A C31 1.501(7) . ?
C30A C34A 1.556(7) . ?
C31 C32 1.319(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.527(7) . ?
C32 H32 0.9500 . ?
C33 O35 1.433(6) . ?
C33 C34 1.554(7) . ?
C33 H33 1.0000 . ?
C34 C44 1.516(7) . ?
C34 C34A 1.548(7) . ?
C34 H34 1.0000 . ?
C34A H34A 1.0000 . ?
C36 C37 1.527(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.506(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.386(8) . ?
C38 C39 1.390(8) . ?
C39 C40 1.389(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.365(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
O44 C44 1.242(6) . ?
C44 N44 1.340(6) . ?
N44 N45 1.388(6) . ?
N44 H44 0.8800 . ?
N45 C45 1.273(6) . ?
C45 C50 1.503(7) . ?
C45 C46 1.524(7) . ?
C46 C47 1.537(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.536(9) . ?
C47 C51 1.551(8) . ?
C47 H47 1.0000 . ?
C48 C49 1.541(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.549(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.508(7) . ?
C50 C51 1.552(7) . ?
C51 C53 1.507(8) . ?
C51 C54 1.519(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O55 C55 1.225(6) . ?
C55 N56 1.351(7) . ?
C55 C61A 1.520(7) . ?
N56 C63 1.448(6) . ?
N56 C57 1.468(6) . ?
C57 C57A 1.496(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57A O62 1.444(6) . ?
C57A C58 1.503(7) . ?
C57A C61A 1.554(6) . ?
C58 C59 1.325(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.515(7) . ?
C59 H59 0.9500 . ?
C60 O62 1.440(6) . ?
C60 C61 1.564(6) . ?
C60 H60 1.0000 . ?
C61 C71 1.516(7) . ?
C61 C61A 1.532(7) . ?
C61 H61 1.0000 . ?
C61A H61A 1.0000 . ?
C63 C64 1.522(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.506(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.383(8) . ?
C65 C70 1.397(8) . ?
C66 C67 1.396(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O71 C71 1.246(6) . ?
C71 N71 1.340(6) . ?
N71 N72 1.385(6) . ?
N71 H71 0.8800 . ?
N72 C72 1.284(6) . ?
C72 C73 1.502(7) . ?
C72 C77 1.517(7) . ?
C73 C74 1.536(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.529(9) . ?
C74 C78 1.536(8) . ?
C74 H74 1.0000 . ?
C75 C76 1.551(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.548(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C79 1.506(8) . ?
C77 C78 1.549(8) . ?
C78 C81 1.527(8) . ?
C78 C80 1.538(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O82 C82 1.226(6) . ?
C82 N83 1.363(7) . ?
C82 C88A 1.532(7) . ?
N83 C90 1.446(6) . ?
N83 C84 1.451(6) . ?
C84 C84A 1.500(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84A O89 1.445(6) . ?
C84A C85 1.515(7) . ?
C84A C88A 1.551(6) . ?
C85 C86 1.330(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.492(8) . ?
C86 H86 0.9500 . ?
C87 O89 1.442(6) . ?
C87 C88 1.552(6) . ?
C87 H87 1.0000 . ?
C88 C98 1.510(7) . ?
C88 C88A 1.538(7) . ?
C88 H88 1.0000 . ?
C88A H88A 1.0000 . ?
C90 C91 1.527(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.504(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C97 1.388(8) . ?
C92 C93 1.388(8) . ?
C93 C94 1.400(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.393(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.375(9) . ?
C95 H95 0.9500 . ?
C96 C97 1.371(9) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
O98 C98 1.246(6) . ?
C98 N98 1.337(6) . ?
N98 N99 1.382(6) . ?
N98 H98 0.8800 . ?
N99 C99 1.277(6) . ?
C99 C104 1.501(7) . ?
C99 C100 1.511(7) . ?
C100 C101 1.540(8) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.533(8) . ?
C101 C105 1.541(8) . ?
C101 H101 1.0000 . ?
C102 C103 1.538(8) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.558(7) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C106 1.508(8) . ?
C104 C105 1.544(7) . ?
C105 C107 1.526(7) . ?
C105 C108 1.529(8) . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
O109 C109 1.235(9) . ?
C109 O110 1.369(9) . ?
C109 C110 1.466(11) . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
O110 C111 1.462(9) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.528(12) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
O113 C113 1.225(9) . ?
C113 O114 1.349(9) . ?
C113 C114 1.457(11) . ?
O114 C115 1.437(8) . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C115 C116 1.474(12) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 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
O1 C1 N2 124.4(5) . . ?
O1 C1 C7A 127.3(5) . . ?
N2 C1 C7A 108.3(4) . . ?
C1 N2 C9 124.1(4) . . ?
C1 N2 C3 113.8(4) . . ?
C9 N2 C3 121.9(4) . . ?
N2 C3 C3A 103.1(4) . . ?
N2 C3 H3A 111.1 . . ?
C3A C3 H3A 111.1 . . ?
N2 C3 H3B 111.1 . . ?
C3A C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
O8 C3A C3 110.1(5) . . ?
O8 C3A C4 102.5(4) . . ?
C3 C3A C4 126.8(5) . . ?
O8 C3A C7A 99.1(4) . . ?
C3 C3A C7A 105.1(4) . . ?
C4 C3A C7A 110.1(4) . . ?
C5 C4 C3A 104.7(5) . . ?
C5 C4 H4 127.7 . . ?
C3A C4 H4 127.7 . . ?
C4 C5 C6 105.5(5) . . ?
C4 C5 H5 127.2 . . ?
C6 C5 H5 127.2 . . ?
O8 C6 C5 102.0(4) . . ?
O8 C6 C7 102.0(4) . . ?
C5 C6 C7 106.7(4) . . ?
O8 C6 H6 114.8 . . ?
C5 C6 H6 114.8 . . ?
C7 C6 H6 114.8 . . ?
C17 C7 C6 111.6(4) . . ?
C17 C7 C7A 115.2(4) . . ?
C6 C7 C7A 100.1(4) . . ?
C17 C7 H7 109.8 . . ?
C6 C7 H7 109.8 . . ?
C7A C7 H7 109.8 . . ?
C1 C7A C7 120.7(4) . . ?
C1 C7A C3A 101.3(4) . . ?
C7 C7A C3A 100.9(4) . . ?
C1 C7A H7A 110.9 . . ?
C7 C7A H7A 110.9 . . ?
C3A C7A H7A 110.9 . . ?
C6 O8 C3A 95.5(4) . . ?
N2 C9 C10 113.3(5) . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 112.5(4) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C16 C11 C12 118.4(6) . . ?
C16 C11 C10 121.7(5) . . ?
C12 C11 C10 119.9(5) . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119.3(7) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.2(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 121.0(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 119.8(6) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O17 C17 N17 120.8(5) . . ?
O17 C17 C7 121.7(4) . . ?
N17 C17 C7 117.3(5) . . ?
C17 N17 N18 119.2(4) . . ?
C17 N17 H17 120.4 . . ?
N18 N17 H17 120.4 . . ?
C18 N18 N17 115.5(4) . . ?
N18 C18 C23 123.0(5) . . ?
N18 C18 C19 129.1(5) . . ?
C23 C18 C19 107.9(4) . . ?
C18 C19 C20 100.6(5) . . ?
C18 C19 H19A 111.7 . . ?
C20 C19 H19A 111.7 . . ?
C18 C19 H19B 111.7 . . ?
C20 C19 H19B 111.7 . . ?
H19A C19 H19B 109.4 . . ?
C21 C20 C19 106.2(5) . . ?
C21 C20 C24 103.4(5) . . ?
C19 C20 C24 102.9(5) . . ?
C21 C20 H10 114.4 . . ?
C19 C20 H10 114.4 . . ?
C24 C20 H10 114.4 . . ?
C20 C21 C22 103.1(5) . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
C23 C22 C21 103.4(5) . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.0 . . ?
C18 C23 C25 115.0(4) . . ?
C18 C23 C22 105.7(4) . . ?
C25 C23 C22 115.4(5) . . ?
C18 C23 C24 99.3(4) . . ?
C25 C23 C24 116.9(5) . . ?
C22 C23 C24 102.5(4) . . ?
C27 C24 C26 108.7(5) . . ?
C27 C24 C20 114.7(5) . . ?
C26 C24 C20 113.3(5) . . ?
C27 C24 C23 112.4(5) . . ?
C26 C24 C23 114.2(5) . . ?
C20 C24 C23 93.0(4) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O28 C28 N29 124.9(5) . . ?
O28 C28 C34A 126.9(5) . . ?
N29 C28 C34A 108.2(4) . . ?
C28 N29 C36 123.8(4) . . ?
C28 N29 C30 114.3(4) . . ?
C36 N29 C30 121.6(4) . . ?
N29 C30 C30A 102.8(4) . . ?
N29 C30 H30A 111.2 . . ?
C30A C30 H30A 111.2 . . ?
N29 C30 H30B 111.2 . . ?
C30A C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
O35 C30A C30 109.7(5) . . ?
O35 C30A C31 102.0(4) . . ?
C30 C30A C31 126.5(5) . . ?
O35 C30A C34A 99.1(4) . . ?
C30 C30A C34A 105.5(4) . . ?
C31 C30A C34A 110.7(4) . . ?
C32 C31 C30A 104.8(5) . . ?
C32 C31 H31 127.6 . . ?
C30A C31 H31 127.6 . . ?
C31 C32 C33 106.6(5) . . ?
C31 C32 H32 126.7 . . ?
C33 C32 H32 126.7 . . ?
O35 C33 C32 100.8(4) . . ?
O35 C33 C34 101.3(4) . . ?
C32 C33 C34 106.0(4) . . ?
O35 C33 H33 115.6 . . ?
C32 C33 H33 115.6 . . ?
C34 C33 H33 115.6 . . ?
C44 C34 C34A 115.1(4) . . ?
C44 C34 C33 111.7(4) . . ?
C34A C34 C33 101.0(4) . . ?
C44 C34 H34 109.6 . . ?
C34A C34 H34 109.6 . . ?
C33 C34 H34 109.6 . . ?
C28 C34A C34 121.7(4) . . ?
C28 C34A C30A 101.2(4) . . ?
C34 C34A C30A 100.8(4) . . ?
C28 C34A H34A 110.6 . . ?
C34 C34A H34A 110.6 . . ?
C30A C34A H34A 110.6 . . ?
C33 O35 C30A 95.8(4) . . ?
N29 C36 C37 112.5(5) . . ?
N29 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
N29 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 112.6(5) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C43 C38 C39 118.8(6) . . ?
C43 C38 C37 120.2(5) . . ?
C39 C38 C37 120.9(5) . . ?
C40 C39 C38 120.4(6) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 120.6(7) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.4(7) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 120.5(7) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C38 120.3(6) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
O44 C44 N44 120.7(5) . . ?
O44 C44 C34 121.8(4) . . ?
N44 C44 C34 117.4(5) . . ?
C44 N44 N45 118.8(4) . . ?
C44 N44 H44 120.6 . . ?
N45 N44 H44 120.6 . . ?
C45 N45 N44 116.3(4) . . ?
N45 C45 C50 122.9(5) . . ?
N45 C45 C46 129.3(5) . . ?
C50 C45 C46 107.7(4) . . ?
C45 C46 C47 100.6(5) . . ?
C45 C46 H46A 111.7 . . ?
C47 C46 H46A 111.7 . . ?
C45 C46 H46B 111.7 . . ?
C47 C46 H46B 111.7 . . ?
H46A C46 H46B 109.4 . . ?
C48 C47 C46 106.6(5) . . ?
C48 C47 C51 102.8(5) . . ?
C46 C47 C51 102.2(4) . . ?
C48 C47 H47 114.6 . . ?
C46 C47 H47 114.6 . . ?
C51 C47 H47 114.6 . . ?
C47 C48 C49 103.6(4) . . ?
C47 C48 H48A 111.0 . . ?
C49 C48 H48A 111.0 . . ?
C47 C48 H48B 111.0 . . ?
C49 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
C48 C49 C50 103.5(5) . . ?
C48 C49 H49A 111.1 . . ?
C50 C49 H49A 111.1 . . ?
C48 C49 H49B 111.1 . . ?
C50 C49 H49B 111.1 . . ?
H49A C49 H49B 109.0 . . ?
C45 C50 C52 115.0(4) . . ?
C45 C50 C49 105.0(4) . . ?
C52 C50 C49 115.6(5) . . ?
C45 C50 C51 99.4(4) . . ?
C52 C50 C51 117.0(4) . . ?
C49 C50 C51 102.8(4) . . ?
C53 C51 C54 107.5(5) . . ?
C53 C51 C47 114.5(5) . . ?
C54 C51 C47 113.5(5) . . ?
C53 C51 C50 113.7(4) . . ?
C54 C51 C50 113.7(5) . . ?
C47 C51 C50 93.7(4) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O55 C55 N56 124.8(5) . . ?
O55 C55 C61A 127.6(5) . . ?
N56 C55 C61A 107.5(4) . . ?
C55 N56 C63 123.7(4) . . ?
C55 N56 C57 114.4(4) . . ?
C63 N56 C57 121.9(4) . . ?
N56 C57 C57A 102.4(4) . . ?
N56 C57 H57A 111.3 . . ?
C57A C57 H57A 111.3 . . ?
N56 C57 H57B 111.3 . . ?
C57A C57 H57B 111.3 . . ?
H57A C57 H57B 109.2 . . ?
O62 C57A C57 111.4(4) . . ?
O62 C57A C58 101.8(4) . . ?
C57 C57A C58 125.5(4) . . ?
O62 C57A C61A 98.8(4) . . ?
C57 C57A C61A 105.5(4) . . ?
C58 C57A C61A 110.8(4) . . ?
C59 C58 C57A 104.8(5) . . ?
C59 C58 H58 127.6 . . ?
C57A C58 H58 127.6 . . ?
C58 C59 C60 106.6(5) . . ?
C58 C59 H59 126.7 . . ?
C60 C59 H59 126.7 . . ?
O62 C60 C59 100.8(4) . . ?
O62 C60 C61 100.6(4) . . ?
C59 C60 C61 106.7(4) . . ?
O62 C60 H60 115.6 . . ?
C59 C60 H60 115.6 . . ?
C61 C60 H60 115.6 . . ?
C71 C61 C61A 117.1(4) . . ?
C71 C61 C60 111.4(4) . . ?
C61A C61 C60 100.9(4) . . ?
C71 C61 H61 109.0 . . ?
C61A C61 H61 109.0 . . ?
C60 C61 H61 109.0 . . ?
C55 C61A C61 121.0(4) . . ?
C55 C61A C57A 101.0(4) . . ?
C61 C61A C57A 101.6(4) . . ?
C55 C61A H61A 110.7 . . ?
C61 C61A H61A 110.7 . . ?
C57A C61A H61A 110.7 . . ?
C60 O62 C57A 96.0(4) . . ?
N56 C63 C64 113.0(5) . . ?
N56 C63 H63A 109.0 . . ?
C64 C63 H63A 109.0 . . ?
N56 C63 H63B 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C63 111.5(4) . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 C70 119.5(5) . . ?
C66 C65 C64 120.7(5) . . ?
C70 C65 C64 119.8(5) . . ?
C65 C66 C67 119.7(6) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C68 C67 C66 121.0(6) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C67 C68 C69 119.3(6) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C70 C69 C68 120.2(6) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C65 120.3(6) . . ?
C69 C70 H70 119.9 . . ?
C65 C70 H70 119.9 . . ?
O71 C71 N71 121.4(5) . . ?
O71 C71 C61 121.1(4) . . ?
N71 C71 C61 117.3(5) . . ?
C71 N71 N72 119.7(4) . . ?
C71 N71 H71 120.1 . . ?
N72 N71 H71 120.1 . . ?
C72 N72 N71 115.5(4) . . ?
N72 C72 C73 130.4(5) . . ?
N72 C72 C77 121.6(5) . . ?
C73 C72 C77 107.9(4) . . ?
C72 C73 C74 101.1(5) . . ?
C72 C73 H73A 111.6 . . ?
C74 C73 H73A 111.6 . . ?
C72 C73 H73B 111.6 . . ?
C74 C73 H73B 111.6 . . ?
H73A C73 H73B 109.4 . . ?
C75 C74 C78 102.9(5) . . ?
C75 C74 C73 105.9(5) . . ?
C78 C74 C73 102.8(4) . . ?
C75 C74 H74 114.6 . . ?
C78 C74 H74 114.6 . . ?
C73 C74 H74 114.6 . . ?
C74 C75 C76 103.0(5) . . ?
C74 C75 H75A 111.2 . . ?
C76 C75 H75A 111.2 . . ?
C74 C75 H75B 111.2 . . ?
C76 C75 H75B 111.2 . . ?
H75A C75 H75B 109.1 . . ?
C77 C76 C75 103.8(5) . . ?
C77 C76 H76A 111.0 . . ?
C75 C76 H76A 111.0 . . ?
C77 C76 H76B 111.0 . . ?
C75 C76 H76B 111.0 . . ?
H76A C76 H76B 109.0 . . ?
C79 C77 C72 115.2(4) . . ?
C79 C77 C76 115.1(5) . . ?
C72 C77 C76 103.5(5) . . ?
C79 C77 C78 119.2(5) . . ?
C72 C77 C78 99.9(4) . . ?
C76 C77 C78 101.6(4) . . ?
C81 C78 C74 114.0(5) . . ?
C81 C78 C80 107.9(5) . . ?
C74 C78 C80 113.6(5) . . ?
C81 C78 C77 113.6(4) . . ?
C74 C78 C77 94.4(5) . . ?
C80 C78 C77 113.0(5) . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O82 C82 N83 125.3(5) . . ?
O82 C82 C88A 127.4(5) . . ?
N83 C82 C88A 107.2(4) . . ?
C82 N83 C90 122.3(4) . . ?
C82 N83 C84 114.7(4) . . ?
C90 N83 C84 122.8(4) . . ?
N83 C84 C84A 102.5(4) . . ?
N83 C84 H84A 111.3 . . ?
C84A C84 H84A 111.3 . . ?
N83 C84 H84B 111.3 . . ?
C84A C84 H84B 111.3 . . ?
H84A C84 H84B 109.2 . . ?
O89 C84A C84 111.6(4) . . ?
O89 C84A C85 102.0(4) . . ?
C84 C84A C85 125.2(4) . . ?
O89 C84A C88A 98.8(4) . . ?
C84 C84A C88A 105.8(4) . . ?
C85 C84A C88A 110.4(4) . . ?
C86 C85 C84A 104.4(5) . . ?
C86 C85 H85 127.8 . . ?
C84A C85 H85 127.8 . . ?
C85 C86 C87 106.3(5) . . ?
C85 C86 H86 126.8 . . ?
C87 C86 H86 126.8 . . ?
O89 C87 C86 102.3(4) . . ?
O89 C87 C88 100.6(4) . . ?
C86 C87 C88 108.6(4) . . ?
O89 C87 H87 114.6 . . ?
C86 C87 H87 114.6 . . ?
C88 C87 H87 114.6 . . ?
C98 C88 C88A 118.0(4) . . ?
C98 C88 C87 113.1(4) . . ?
C88A C88 C87 100.2(4) . . ?
C98 C88 H88 108.3 . . ?
C88A C88 H88 108.3 . . ?
C87 C88 H88 108.3 . . ?
C82 C88A C88 121.0(4) . . ?
C82 C88A C84A 100.6(4) . . ?
C88 C88A C84A 101.6(4) . . ?
C82 C88A H88A 110.8 . . ?
C88 C88A H88A 110.8 . . ?
C84A C88A H88A 110.8 . . ?
C87 O89 C84A 94.9(4) . . ?
N83 C90 C91 112.7(5) . . ?
N83 C90 H90A 109.1 . . ?
C91 C90 H90A 109.1 . . ?
N83 C90 H90B 109.1 . . ?
C91 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
C92 C91 C90 112.0(4) . . ?
C92 C91 H91A 109.2 . . ?
C90 C91 H91A 109.2 . . ?
C92 C91 H91B 109.2 . . ?
C90 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C97 C92 C93 118.0(6) . . ?
C97 C92 C91 121.1(5) . . ?
C93 C92 C91 120.8(5) . . ?
C92 C93 C94 121.0(6) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C95 C94 C93 119.1(6) . . ?
C95 C94 H94 120.5 . . ?
C93 C94 H94 120.5 . . ?
C96 C95 C94 120.0(6) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C97 C96 C95 120.1(6) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C96 C97 C92 121.8(6) . . ?
C96 C97 H97 119.1 . . ?
C92 C97 H97 119.1 . . ?
O98 C98 N98 120.9(5) . . ?
O98 C98 C88 121.5(4) . . ?
N98 C98 C88 117.5(4) . . ?
C98 N98 N99 118.9(4) . . ?
C98 N98 H98 120.6 . . ?
N99 N98 H98 120.6 . . ?
C99 N99 N98 115.8(4) . . ?
N99 C99 C104 122.1(5) . . ?
N99 C99 C100 130.0(5) . . ?
C104 C99 C100 108.0(4) . . ?
C99 C100 C101 100.8(5) . . ?
C99 C100 H10C 111.6 . . ?
C101 C100 H10C 111.6 . . ?
C99 C100 H10D 111.6 . . ?
C101 C100 H10D 111.6 . . ?
H10C C100 H10D 109.4 . . ?
C102 C101 C100 107.0(5) . . ?
C102 C101 C105 103.0(5) . . ?
C100 C101 C105 102.3(4) . . ?
C102 C101 H101 114.4 . . ?
C100 C101 H101 114.4 . . ?
C105 C101 H101 114.4 . . ?
C101 C102 C103 102.2(4) . . ?
C101 C102 H10E 111.3 . . ?
C103 C102 H10E 111.3 . . ?
C101 C102 H10F 111.3 . . ?
C103 C102 H10F 111.3 . . ?
H10E C102 H10F 109.2 . . ?
C102 C103 C104 104.9(5) . . ?
C102 C103 H10G 110.8 . . ?
C104 C103 H10G 110.8 . . ?
C102 C103 H10H 110.8 . . ?
C104 C103 H10H 110.8 . . ?
H10G C103 H10H 108.8 . . ?
C99 C104 C106 116.4(4) . . ?
C99 C104 C105 100.0(4) . . ?
C106 C104 C105 119.1(5) . . ?
C99 C104 C103 104.2(5) . . ?
C106 C104 C103 113.9(5) . . ?
C105 C104 C103 100.7(4) . . ?
C107 C105 C108 107.3(5) . . ?
C107 C105 C101 113.3(5) . . ?
C108 C105 C101 114.8(5) . . ?
C107 C105 C104 114.2(5) . . ?
C108 C105 C104 112.7(4) . . ?
C101 C105 C104 94.4(4) . . ?
C104 C106 H10I 109.5 . . ?
C104 C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
C104 C106 H10K 109.5 . . ?
H10I C106 H10K 109.5 . . ?
H10J C106 H10K 109.5 . . ?
C105 C107 H10L 109.5 . . ?
C105 C107 H10M 109.5 . . ?
H10L C107 H10M 109.5 . . ?
C105 C107 H10N 109.5 . . ?
H10L C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
O109 C109 O110 123.9(8) . . ?
O109 C109 C110 124.8(8) . . ?
O110 C109 C110 111.2(7) . . ?
C105 C108 H10O 109.5 . . ?
C105 C108 H10P 109.5 . . ?
H10O C108 H10P 109.5 . . ?
C105 C108 H10Q 109.5 . . ?
H10O C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C109 O110 C111 114.5(6) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O110 C111 C112 104.8(7) . . ?
O110 C111 H11D 110.8 . . ?
C112 C111 H11D 110.8 . . ?
O110 C111 H11E 110.8 . . ?
C112 C111 H11E 110.8 . . ?
H11D C111 H11E 108.9 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
O113 C113 O114 122.5(7) . . ?
O113 C113 C114 125.2(8) . . ?
O114 C113 C114 112.3(8) . . ?
C113 O114 C115 117.9(6) . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
O114 C115 C116 108.5(7) . . ?
O114 C115 H11L 110.0 . . ?
C116 C115 H11L 110.0 . . ?
O114 C115 H11M 110.0 . . ?
C116 C115 H11M 110.0 . . ?
H11L C115 H11M 108.4 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 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
O1 C1 N2 C9 2.3(9) . . . . ?
C7A C1 N2 C9 -177.3(5) . . . . ?
O1 C1 N2 C3 -173.7(5) . . . . ?
C7A C1 N2 C3 6.7(6) . . . . ?
C1 N2 C3 C3A 12.2(6) . . . . ?
C9 N2 C3 C3A -163.9(5) . . . . ?
N2 C3 C3A O8 80.6(5) . . . . ?
N2 C3 C3A C4 -155.4(5) . . . . ?
N2 C3 C3A C7A -25.2(6) . . . . ?
O8 C3A C4 C5 -33.1(5) . . . . ?
C3 C3A C4 C5 -160.2(5) . . . . ?
C7A C3A C4 C5 71.6(5) . . . . ?
C3A C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 O8 32.0(5) . . . . ?
C4 C5 C6 C7 -74.7(5) . . . . ?
O8 C6 C7 C17 88.5(5) . . . . ?
C5 C6 C7 C17 -164.9(4) . . . . ?
O8 C6 C7 C7A -33.9(5) . . . . ?
C5 C6 C7 C7A 72.7(5) . . . . ?
O1 C1 C7A C7 48.6(8) . . . . ?
N2 C1 C7A C7 -131.9(5) . . . . ?
O1 C1 C7A C3A 158.6(5) . . . . ?
N2 C1 C7A C3A -21.8(5) . . . . ?
C17 C7 C7A C1 -13.5(6) . . . . ?
C6 C7 C7A C1 106.4(5) . . . . ?
C17 C7 C7A C3A -123.8(4) . . . . ?
C6 C7 C7A C3A -3.9(5) . . . . ?
O8 C3A C7A C1 -85.0(4) . . . . ?
C3 C3A C7A C1 28.7(5) . . . . ?
C4 C3A C7A C1 168.0(4) . . . . ?
O8 C3A C7A C7 39.6(4) . . . . ?
C3 C3A C7A C7 153.4(4) . . . . ?
C4 C3A C7A C7 -67.3(5) . . . . ?
C5 C6 O8 C3A -49.9(4) . . . . ?
C7 C6 O8 C3A 60.3(4) . . . . ?
C3 C3A O8 C6 -171.7(4) . . . . ?
C4 C3A O8 C6 51.2(4) . . . . ?
C7A C3A O8 C6 -61.9(4) . . . . ?
C1 N2 C9 C10 115.8(6) . . . . ?
C3 N2 C9 C10 -68.6(6) . . . . ?
N2 C9 C10 C11 -64.6(6) . . . . ?
C9 C10 C11 C16 83.0(7) . . . . ?
C9 C10 C11 C12 -94.7(6) . . . . ?
C16 C11 C12 C13 -0.4(9) . . . . ?
C10 C11 C12 C13 177.4(6) . . . . ?
C11 C12 C13 C14 -1.7(10) . . . . ?
C12 C13 C14 C15 1.3(11) . . . . ?
C13 C14 C15 C16 1.2(11) . . . . ?
C12 C11 C16 C15 2.9(9) . . . . ?
C10 C11 C16 C15 -174.9(6) . . . . ?
C14 C15 C16 C11 -3.4(10) . . . . ?
C6 C7 C17 O17 -5.4(7) . . . . ?
C7A C7 C17 O17 107.9(5) . . . . ?
C6 C7 C17 N17 170.2(4) . . . . ?
C7A C7 C17 N17 -76.5(6) . . . . ?
O17 C17 N17 N18 179.9(4) . . . . ?
C7 C17 N17 N18 4.4(6) . . . . ?
C17 N17 N18 C18 169.4(4) . . . . ?
N17 N18 C18 C23 -178.7(4) . . . . ?
N17 N18 C18 C19 -2.1(8) . . . . ?
N18 C18 C19 C20 -175.3(5) . . . . ?
C23 C18 C19 C20 1.8(6) . . . . ?
C18 C19 C20 C21 -73.5(6) . . . . ?
C18 C19 C20 C24 34.7(6) . . . . ?
C19 C20 C21 C22 72.2(6) . . . . ?
C24 C20 C21 C22 -35.7(5) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
N18 C18 C23 C25 14.9(7) . . . . ?
C19 C18 C23 C25 -162.3(5) . . . . ?
N18 C18 C23 C22 -113.6(5) . . . . ?
C19 C18 C23 C22 69.1(5) . . . . ?
N18 C18 C23 C24 140.5(5) . . . . ?
C19 C18 C23 C24 -36.7(6) . . . . ?
C21 C22 C23 C18 -69.1(5) . . . . ?
C21 C22 C23 C25 162.6(5) . . . . ?
C21 C22 C23 C24 34.4(5) . . . . ?
C21 C20 C24 C27 171.1(5) . . . . ?
C19 C20 C24 C27 60.7(6) . . . . ?
C21 C20 C24 C26 -63.3(6) . . . . ?
C19 C20 C24 C26 -173.7(5) . . . . ?
C21 C20 C24 C23 54.7(5) . . . . ?
C19 C20 C24 C23 -55.7(5) . . . . ?
C18 C23 C24 C27 -63.7(6) . . . . ?
C25 C23 C24 C27 60.6(7) . . . . ?
C22 C23 C24 C27 -172.2(5) . . . . ?
C18 C23 C24 C26 171.9(5) . . . . ?
C25 C23 C24 C26 -63.8(7) . . . . ?
C22 C23 C24 C26 63.4(6) . . . . ?
C18 C23 C24 C20 54.7(5) . . . . ?
C25 C23 C24 C20 178.9(5) . . . . ?
C22 C23 C24 C20 -53.8(5) . . . . ?
O28 C28 N29 C36 1.1(9) . . . . ?
C34A C28 N29 C36 -177.4(5) . . . . ?
O28 C28 N29 C30 -173.0(5) . . . . ?
C34A C28 N29 C30 8.5(6) . . . . ?
C28 N29 C30 C30A 10.1(6) . . . . ?
C36 N29 C30 C30A -164.2(5) . . . . ?
N29 C30 C30A O35 82.2(5) . . . . ?
N29 C30 C30A C31 -155.1(5) . . . . ?
N29 C30 C30A C34A -23.7(6) . . . . ?
O35 C30A C31 C32 -33.6(5) . . . . ?
C30 C30A C31 C32 -159.6(5) . . . . ?
C34A C30A C31 C32 71.0(5) . . . . ?
C30A C31 C32 C33 1.5(6) . . . . ?
C31 C32 C33 O35 31.4(5) . . . . ?
C31 C32 C33 C34 -73.8(5) . . . . ?
O35 C33 C34 C44 90.0(5) . . . . ?
C32 C33 C34 C44 -165.1(4) . . . . ?
O35 C33 C34 C34A -32.9(5) . . . . ?
C32 C33 C34 C34A 72.0(5) . . . . ?
O28 C28 C34A C34 48.9(7) . . . . ?
N29 C28 C34A C34 -132.7(5) . . . . ?
O28 C28 C34A C30A 159.1(5) . . . . ?
N29 C28 C34A C30A -22.4(5) . . . . ?
C44 C34 C34A C28 -14.7(7) . . . . ?
C33 C34 C34A C28 105.8(5) . . . . ?
C44 C34 C34A C30A -125.2(5) . . . . ?
C33 C34 C34A C30A -4.7(5) . . . . ?
O35 C30A C34A C28 -85.4(4) . . . . ?
C30 C30A C34A C28 28.2(5) . . . . ?
C31 C30A C34A C28 168.0(4) . . . . ?
O35 C30A C34A C34 40.2(4) . . . . ?
C30 C30A C34A C34 153.8(4) . . . . ?
C31 C30A C34A C34 -66.4(5) . . . . ?
C32 C33 O35 C30A -49.5(4) . . . . ?
C34 C33 O35 C30A 59.4(4) . . . . ?
C30 C30A O35 C33 -172.2(4) . . . . ?
C31 C30A O35 C33 51.5(4) . . . . ?
C34A C30A O35 C33 -62.0(4) . . . . ?
C28 N29 C36 C37 118.1(6) . . . . ?
C30 N29 C36 C37 -68.1(7) . . . . ?
N29 C36 C37 C38 -61.8(6) . . . . ?
C36 C37 C38 C43 92.3(6) . . . . ?
C36 C37 C38 C39 -85.0(6) . . . . ?
C43 C38 C39 C40 -1.1(9) . . . . ?
C37 C38 C39 C40 176.2(6) . . . . ?
C38 C39 C40 C41 0.7(10) . . . . ?
C39 C40 C41 C42 -0.4(11) . . . . ?
C40 C41 C42 C43 0.5(11) . . . . ?
C41 C42 C43 C38 -1.0(10) . . . . ?
C39 C38 C43 C42 1.2(9) . . . . ?
C37 C38 C43 C42 -176.0(6) . . . . ?
C34A C34 C44 O44 108.3(5) . . . . ?
C33 C34 C44 O44 -6.2(7) . . . . ?
C34A C34 C44 N44 -74.7(6) . . . . ?
C33 C34 C44 N44 170.8(4) . . . . ?
O44 C44 N44 N45 -180.0(4) . . . . ?
C34 C44 N44 N45 3.0(6) . . . . ?
C44 N44 N45 C45 168.1(5) . . . . ?
N44 N45 C45 C50 -179.0(4) . . . . ?
N44 N45 C45 C46 -2.5(8) . . . . ?
N45 C45 C46 C47 -176.3(6) . . . . ?
C50 C45 C46 C47 0.7(6) . . . . ?
C45 C46 C47 C48 -72.3(5) . . . . ?
C45 C46 C47 C51 35.2(5) . . . . ?
C46 C47 C48 C49 71.4(6) . . . . ?
C51 C47 C48 C49 -35.7(5) . . . . ?
C47 C48 C49 C50 1.3(5) . . . . ?
N45 C45 C50 C52 15.5(7) . . . . ?
C46 C45 C50 C52 -161.7(5) . . . . ?
N45 C45 C50 C49 -112.7(6) . . . . ?
C46 C45 C50 C49 70.1(5) . . . . ?
N45 C45 C50 C51 141.3(5) . . . . ?
C46 C45 C50 C51 -35.9(5) . . . . ?
C48 C49 C50 C45 -70.2(5) . . . . ?
C48 C49 C50 C52 162.0(4) . . . . ?
C48 C49 C50 C51 33.4(5) . . . . ?
C48 C47 C51 C53 172.4(4) . . . . ?
C46 C47 C51 C53 62.0(6) . . . . ?
C48 C47 C51 C54 -63.7(5) . . . . ?
C46 C47 C51 C54 -174.1(5) . . . . ?
C48 C47 C51 C50 54.2(4) . . . . ?
C46 C47 C51 C50 -56.2(5) . . . . ?
C45 C50 C51 C53 -64.1(6) . . . . ?
C52 C50 C51 C53 60.3(6) . . . . ?
C49 C50 C51 C53 -172.0(5) . . . . ?
C45 C50 C51 C54 172.5(5) . . . . ?
C52 C50 C51 C54 -63.2(7) . . . . ?
C49 C50 C51 C54 64.6(6) . . . . ?
C45 C50 C51 C47 54.8(5) . . . . ?
C52 C50 C51 C47 179.1(5) . . . . ?
C49 C50 C51 C47 -53.1(5) . . . . ?
O55 C55 N56 C63 -7.7(8) . . . . ?
C61A C55 N56 C63 170.7(5) . . . . ?
O55 C55 N56 C57 172.9(5) . . . . ?
C61A C55 N56 C57 -8.6(6) . . . . ?
C55 N56 C57 C57A -11.1(6) . . . . ?
C63 N56 C57 C57A 169.5(5) . . . . ?
N56 C57 C57A O62 -80.7(5) . . . . ?
N56 C57 C57A C58 156.1(5) . . . . ?
N56 C57 C57A C61A 25.5(5) . . . . ?
O62 C57A C58 C59 33.7(5) . . . . ?
C57 C57A C58 C59 161.1(5) . . . . ?
C61A C57A C58 C59 -70.5(5) . . . . ?
C57A C58 C59 C60 -1.4(6) . . . . ?
C58 C59 C60 O62 -31.3(5) . . . . ?
C58 C59 C60 C61 73.3(5) . . . . ?
O62 C60 C61 C71 -91.8(5) . . . . ?
C59 C60 C61 C71 163.4(4) . . . . ?
O62 C60 C61 C61A 33.1(5) . . . . ?
C59 C60 C61 C61A -71.7(5) . . . . ?
O55 C55 C61A C61 -47.1(7) . . . . ?
N56 C55 C61A C61 134.5(5) . . . . ?
O55 C55 C61A C57A -158.0(5) . . . . ?
N56 C55 C61A C57A 23.6(5) . . . . ?
C71 C61 C61A C55 14.6(7) . . . . ?
C60 C61 C61A C55 -106.3(5) . . . . ?
C71 C61 C61A C57A 125.2(4) . . . . ?
C60 C61 C61A C57A 4.2(5) . . . . ?
O62 C57A C61A C55 85.0(4) . . . . ?
C57 C57A C61A C55 -30.2(5) . . . . ?
C58 C57A C61A C55 -168.8(4) . . . . ?
O62 C57A C61A C61 -40.1(4) . . . . ?
C57 C57A C61A C61 -155.3(4) . . . . ?
C58 C57A C61A C61 66.1(5) . . . . ?
C59 C60 O62 C57A 49.8(4) . . . . ?
C61 C60 O62 C57A -59.6(4) . . . . ?
C57 C57A O62 C60 172.6(4) . . . . ?
C58 C57A O62 C60 -51.5(4) . . . . ?
C61A C57A O62 C60 62.1(4) . . . . ?
C55 N56 C63 C64 -110.7(6) . . . . ?
C57 N56 C63 C64 68.6(6) . . . . ?
N56 C63 C64 C65 62.8(6) . . . . ?
C63 C64 C65 C66 91.9(6) . . . . ?
C63 C64 C65 C70 -86.3(6) . . . . ?
C70 C65 C66 C67 1.7(9) . . . . ?
C64 C65 C66 C67 -176.6(6) . . . . ?
C65 C66 C67 C68 -1.3(10) . . . . ?
C66 C67 C68 C69 0.2(11) . . . . ?
C67 C68 C69 C70 0.5(10) . . . . ?
C68 C69 C70 C65 -0.1(9) . . . . ?
C66 C65 C70 C69 -1.0(9) . . . . ?
C64 C65 C70 C69 177.3(5) . . . . ?
C61A C61 C71 O71 -107.9(5) . . . . ?
C60 C61 C71 O71 7.4(7) . . . . ?
C61A C61 C71 N71 76.6(6) . . . . ?
C60 C61 C71 N71 -168.1(4) . . . . ?
O71 C71 N71 N72 173.9(5) . . . . ?
C61 C71 N71 N72 -10.6(7) . . . . ?
C71 N71 N72 C72 -178.2(5) . . . . ?
N71 N72 C72 C73 -3.4(8) . . . . ?
N71 N72 C72 C77 172.9(5) . . . . ?
N72 C72 C73 C74 175.7(6) . . . . ?
C77 C72 C73 C74 -0.9(6) . . . . ?
C72 C73 C74 C75 -72.2(6) . . . . ?
C72 C73 C74 C78 35.5(6) . . . . ?
C78 C74 C75 C76 -35.2(6) . . . . ?
C73 C74 C75 C76 72.4(6) . . . . ?
C74 C75 C76 C77 0.4(6) . . . . ?
N72 C72 C77 C79 20.7(8) . . . . ?
C73 C72 C77 C79 -162.3(5) . . . . ?
N72 C72 C77 C76 -105.7(6) . . . . ?
C73 C72 C77 C76 71.2(6) . . . . ?
N72 C72 C77 C78 149.7(5) . . . . ?
C73 C72 C77 C78 -33.3(5) . . . . ?
C75 C76 C77 C79 164.1(5) . . . . ?
C75 C76 C77 C72 -69.3(6) . . . . ?
C75 C76 C77 C78 34.0(6) . . . . ?
C75 C74 C78 C81 173.3(5) . . . . ?
C73 C74 C78 C81 63.4(6) . . . . ?
C75 C74 C78 C80 -62.5(6) . . . . ?
C73 C74 C78 C80 -172.4(5) . . . . ?
C75 C74 C78 C77 54.9(5) . . . . ?
C73 C74 C78 C77 -55.0(5) . . . . ?
C79 C77 C78 C81 60.1(7) . . . . ?
C72 C77 C78 C81 -66.3(6) . . . . ?
C76 C77 C78 C81 -172.4(5) . . . . ?
C79 C77 C78 C74 178.7(5) . . . . ?
C72 C77 C78 C74 52.4(4) . . . . ?
C76 C77 C78 C74 -53.8(5) . . . . ?
C79 C77 C78 C80 -63.4(6) . . . . ?
C72 C77 C78 C80 170.3(5) . . . . ?
C76 C77 C78 C80 64.2(6) . . . . ?
O82 C82 N83 C90 -11.6(8) . . . . ?
C88A C82 N83 C90 167.1(5) . . . . ?
O82 C82 N83 C84 173.5(5) . . . . ?
C88A C82 N83 C84 -7.8(6) . . . . ?
C82 N83 C84 C84A -11.7(6) . . . . ?
C90 N83 C84 C84A 173.4(5) . . . . ?
N83 C84 C84A O89 -80.5(5) . . . . ?
N83 C84 C84A C85 156.0(5) . . . . ?
N83 C84 C84A C88A 26.0(5) . . . . ?
O89 C84A C85 C86 33.6(5) . . . . ?
C84 C84A C85 C86 161.2(5) . . . . ?
C88A C84A C85 C86 -70.7(5) . . . . ?
C84A C85 C86 C87 -0.9(6) . . . . ?
C85 C86 C87 O89 -32.1(5) . . . . ?
C85 C86 C87 C88 73.7(6) . . . . ?
O89 C87 C88 C98 -91.0(5) . . . . ?
C86 C87 C88 C98 162.0(4) . . . . ?
O89 C87 C88 C88A 35.5(5) . . . . ?
C86 C87 C88 C88A -71.4(5) . . . . ?
O82 C82 C88A C88 -47.8(7) . . . . ?
N83 C82 C88A C88 133.6(5) . . . . ?
O82 C82 C88A C84A -158.3(5) . . . . ?
N83 C82 C88A C84A 23.0(5) . . . . ?
C98 C88 C88A C82 15.6(7) . . . . ?
C87 C88 C88A C82 -107.6(5) . . . . ?
C98 C88 C88A C84A 125.6(5) . . . . ?
C87 C88 C88A C84A 2.4(5) . . . . ?
O89 C84A C88A C82 85.6(4) . . . . ?
C84 C84A C88A C82 -30.0(5) . . . . ?
C85 C84A C88A C82 -168.1(4) . . . . ?
O89 C84A C88A C88 -39.4(5) . . . . ?
C84 C84A C88A C88 -155.0(4) . . . . ?
C85 C84A C88A C88 67.0(5) . . . . ?
C86 C87 O89 C84A 50.4(4) . . . . ?
C88 C87 O89 C84A -61.5(4) . . . . ?
C84 C84A O89 C87 173.3(4) . . . . ?
C85 C84A O89 C87 -50.9(4) . . . . ?
C88A C84A O89 C87 62.3(4) . . . . ?
C82 N83 C90 C91 -107.1(6) . . . . ?
C84 N83 C90 C91 67.4(7) . . . . ?
N83 C90 C91 C92 59.8(6) . . . . ?
C90 C91 C92 C97 -91.7(6) . . . . ?
C90 C91 C92 C93 85.0(6) . . . . ?
C97 C92 C93 C94 0.9(9) . . . . ?
C91 C92 C93 C94 -175.9(5) . . . . ?
C92 C93 C94 C95 -0.5(10) . . . . ?
C93 C94 C95 C96 -0.2(10) . . . . ?
C94 C95 C96 C97 0.6(10) . . . . ?
C95 C96 C97 C92 -0.2(9) . . . . ?
C93 C92 C97 C96 -0.5(9) . . . . ?
C91 C92 C97 C96 176.3(5) . . . . ?
C88A C88 C98 O98 -111.0(5) . . . . ?
C87 C88 C98 O98 5.4(7) . . . . ?
C88A C88 C98 N98 72.0(6) . . . . ?
C87 C88 C98 N98 -171.5(4) . . . . ?
O98 C98 N98 N99 176.0(4) . . . . ?
C88 C98 N98 N99 -7.1(7) . . . . ?
C98 N98 N99 C99 -176.5(5) . . . . ?
N98 N99 C99 C104 176.8(5) . . . . ?
N98 N99 C99 C100 -2.6(8) . . . . ?
N99 C99 C100 C101 179.0(6) . . . . ?
C104 C99 C100 C101 -0.5(6) . . . . ?
C99 C100 C101 C102 -72.6(6) . . . . ?
C99 C100 C101 C105 35.3(6) . . . . ?
C100 C101 C102 C103 71.7(6) . . . . ?
C105 C101 C102 C103 -35.7(6) . . . . ?
C101 C102 C103 C104 0.9(6) . . . . ?
N99 C99 C104 C106 16.6(8) . . . . ?
C100 C99 C104 C106 -163.9(5) . . . . ?
N99 C99 C104 C105 146.4(5) . . . . ?
C100 C99 C104 C105 -34.1(5) . . . . ?
N99 C99 C104 C103 -109.8(6) . . . . ?
C100 C99 C104 C103 69.8(5) . . . . ?
C102 C103 C104 C99 -69.5(5) . . . . ?
C102 C103 C104 C106 162.5(5) . . . . ?
C102 C103 C104 C105 33.8(6) . . . . ?
C102 C101 C105 C107 -63.0(6) . . . . ?
C100 C101 C105 C107 -173.9(5) . . . . ?
C102 C101 C105 C108 173.3(4) . . . . ?
C100 C101 C105 C108 62.4(6) . . . . ?
C102 C101 C105 C104 55.8(5) . . . . ?
C100 C101 C105 C104 -55.2(5) . . . . ?
C99 C104 C105 C107 171.2(5) . . . . ?
C106 C104 C105 C107 -60.7(6) . . . . ?
C103 C104 C105 C107 64.6(6) . . . . ?
C99 C104 C105 C108 -66.0(6) . . . . ?
C106 C104 C105 C108 62.1(7) . . . . ?
C103 C104 C105 C108 -172.7(5) . . . . ?
C99 C104 C105 C101 53.2(4) . . . . ?
C106 C104 C105 C101 -178.7(5) . . . . ?
C103 C104 C105 C101 -53.4(5) . . . . ?
O109 C109 O110 C111 4.1(11) . . . . ?
C110 C109 O110 C111 179.5(6) . . . . ?
C109 O110 C111 C112 -177.4(6) . . . . ?
O113 C113 O114 C115 -1.4(11) . . . . ?
C114 C113 O114 C115 179.1(7) . . . . ?
C113 O114 C115 C116 179.7(6) . . . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4

