# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_cj1749
_database_code_depnum_ccdc_archive 'CCDC 2456733'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H110 Mg N6 O'
_chemical_formula_weight         1184.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.61880(10)
_cell_length_b                   14.43510(10)
_cell_length_c                   39.6972(2)
_cell_angle_alpha                87.7400(10)
_cell_angle_beta                 84.0810(10)
_cell_angle_gamma                88.1770(10)
_cell_volume                     7184.04(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.00(10)
_cell_measurement_reflns_used    80596
_cell_measurement_theta_min      3.4930
_cell_measurement_theta_max      80.1420

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      123.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            150012
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         3.523
_diffrn_reflns_theta_max         80.729
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             30789
_reflns_number_gt                26613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1046P)²+5.1860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30789
_refine_ls_number_parameters     1700
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2057
_refine_ls_wR_factor_gt          0.1981
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.028
_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
Mg1 Mg 0.42465(4) 0.38473(4) 0.38351(2) 0.02392(12) Uani 1 1 d . . . . .
Mg2 Mg 1.05324(4) 0.12812(4) 0.11941(2) 0.02430(12) Uani 1 1 d . . . . .
O1 O 0.58565(9) 0.35834(8) 0.38870(3) 0.0271(2) Uani 1 1 d . . . . .
O2 O 0.89624(9) 0.15192(8) 0.10883(3) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.43055(11) 0.26504(10) 0.41849(4) 0.0295(3) Uani 1 1 d . . . . .
N2 N 0.50944(11) 0.49266(10) 0.35351(4) 0.0276(3) Uani 1 1 d . . . . .
N3 N 0.25145(12) 0.27572(11) 0.34401(4) 0.0324(3) Uani 1 1 d . . . . .
N4 N 0.40338(12) 0.27493(10) 0.31567(4) 0.0313(3) Uani 1 1 d . . . . .
N5 N 0.24676(13) 0.54726(11) 0.41253(4) 0.0392(4) Uani 1 1 d . . . . .
N6 N 0.36323(14) 0.51131(11) 0.44604(4) 0.0368(3) Uani 1 1 d . . . . .
N7 N 0.95965(11) 0.02776(10) 0.15046(4) 0.0276(3) Uani 1 1 d . . . . .
N8 N 1.05820(12) 0.24224(10) 0.08228(4) 0.0302(3) Uani 1 1 d . . . . .
N9 N 1.23028(16) -0.03895(13) 0.09713(6) 0.0545(5) Uani 1 1 d . . . . .
N10 N 1.12550(16) -0.00725(13) 0.05927(5) 0.0487(5) Uani 1 1 d . . . . .
N11 N 1.06165(13) 0.24447(11) 0.18677(4) 0.0361(3) Uani 1 1 d . . . . .
N12 N 1.21776(13) 0.24076(12) 0.16139(4) 0.0381(4) Uani 1 1 d . . . . .
C1 C 0.35602(14) 0.19243(13) 0.42268(5) 0.0338(4) Uani 1 1 d . . . . .
C2 C 0.25828(15) 0.20402(14) 0.44308(5) 0.0383(4) Uani 1 1 d . . . . .
C3 C 0.18219(17) 0.13479(16) 0.44361(6) 0.0465(5) Uani 1 1 d . . . . .
H3 H 0.115849 0.143467 0.456902 0.056 Uiso 1 1 calc R U . . .
C4 C 0.19972(19) 0.05392(16) 0.42549(6) 0.0489(5) Uani 1 1 d . . . . .
C5 C 0.29622(19) 0.04278(15) 0.40660(6) 0.0480(5) Uani 1 1 d . . . . .
H5 H 0.309859 -0.012152 0.394263 0.058 Uiso 1 1 calc R U . . .
C6 C 0.37503(17) 0.10860(14) 0.40474(5) 0.0404(4) Uani 1 1 d . . . . .
C7 C 0.23813(15) 0.28694(15) 0.46549(5) 0.0389(4) Uani 1 1 d . . . . .
H7 H 0.278166 0.339917 0.453924 0.047 Uiso 1 1 calc R U . . .
C8 C 0.12058(17) 0.31767(17) 0.47096(6) 0.0496(5) Uani 1 1 d . . . . .
H8A H 0.094917 0.335089 0.448775 0.059 Uiso 1 1 calc R U . . .
H8B H 0.078228 0.265068 0.481044 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1032(2) 0.39898(19) 0.49391(7) 0.0605(7) Uani 1 1 d . . . . .
H9A H 0.026018 0.414854 0.497499 0.073 Uiso 1 1 calc R U . . .
H9B H 0.139839 0.453489 0.482851 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1449(2) 0.3774(2) 0.52775(8) 0.0681(8) Uani 1 1 d . . . . .
H10T H 0.104070 0.326318 0.539715 0.082 Uiso 1 1 calc R U . . .
H10U H 0.134791 0.432653 0.541851 0.082 Uiso 1 1 calc R U . . .
C11 C 0.2628(2) 0.3493(2) 0.52303(7) 0.0668(7) Uani 1 1 d . . . . .
H11G H 0.304336 0.402627 0.513147 0.080 Uiso 1 1 calc R U . . .
H11H H 0.287625 0.332239 0.545358 0.080 Uiso 1 1 calc R U . . .
C12 C 0.28200(18) 0.26758(19) 0.49983(6) 0.0507(5) Uani 1 1 d . . . . .
H12Q H 0.247542 0.212298 0.511109 0.061 Uiso 1 1 calc R U . . .
H12R H 0.359527 0.253580 0.496017 0.061 Uiso 1 1 calc R U . . .
C13 C 0.11689(19) -0.02065(17) 0.42565(7) 0.0530(6) Uani 1 1 d . . . . .
H13 H 0.156065 -0.081942 0.424480 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0388(2) -0.0242(2) 0.45668(7) 0.0653(8) Uani 1 1 d . . . . .
H14R H 0.000505 0.036480 0.458928 0.078 Uiso 1 1 calc R U . . .
H14S H 0.077981 -0.035417 0.476890 0.078 Uiso 1 1 calc R U . . .
C15 C -0.0424(2) -0.10068(19) 0.45550(8) 0.0619(7) Uani 1 1 d . . . . .
H15J H -0.004866 -0.161966 0.455166 0.074 Uiso 1 1 calc R U . . .
H15K H -0.093569 -0.099333 0.476142 0.074 Uiso 1 1 calc R U . . .
C16 C -0.1016(2) -0.0881(2) 0.42489(9) 0.0718(8) Uani 1 1 d . . . . .
H16A H -0.150091 -0.140401 0.424083 0.086 Uiso 1 1 calc R U . . .
H16B H -0.145713 -0.030164 0.426574 0.086 Uiso 1 1 calc R U . . .
C17 C -0.0278(3) -0.0836(3) 0.39305(8) 0.0797(10) Uani 1 1 d . . . . .
H17A H -0.069810 -0.070518 0.373585 0.096 Uiso 1 1 calc R U . . .
H17B H 0.008969 -0.144706 0.389820 0.096 Uiso 1 1 calc R U . . .
C18 C 0.0560(2) -0.00875(19) 0.39342(7) 0.0554(6) Uani 1 1 d . . . . .
H18A H 0.020407 0.053353 0.392958 0.066 Uiso 1 1 calc R U . . .
H18B H 0.107387 -0.012946 0.372915 0.066 Uiso 1 1 calc R U . . .
C19 C 0.47950(17) 0.08545(13) 0.38428(6) 0.0429(5) Uani 1 1 d . . . . .
H19 H 0.523444 0.142177 0.382854 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5430(2) 0.00691(15) 0.40153(7) 0.0560(6) Uani 1 1 d . . . . .
H20A H 0.551265 0.023375 0.425077 0.067 Uiso 1 1 calc R U . . .
H20B H 0.502625 -0.050996 0.402494 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6525(2) -0.00959(19) 0.38256(9) 0.0692(8) Uani 1 1 d . . . . .
H21A H 0.689195 -0.062234 0.393692 0.083 Uiso 1 1 calc R U . . .
H21B H 0.695578 0.046143 0.383711 0.083 Uiso 1 1 calc R U . . .
C22 C 0.6455(2) -0.03060(19) 0.34560(9) 0.0689(8) Uani 1 1 d . . . . .
H22A H 0.613448 -0.091937 0.344326 0.083 Uiso 1 1 calc R U . . .
H22B H 0.718108 -0.033495 0.333536 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5785(2) 0.04302(17) 0.32826(8) 0.0594(6) Uani 1 1 d . . . . .
H23A H 0.569153 0.023855 0.305097 0.071 Uiso 1 1 calc R U . . .
H23B H 0.616359 0.102310 0.326271 0.071 Uiso 1 1 calc R U . . .
C24 C 0.46929(19) 0.05747(15) 0.34802(6) 0.0472(5) Uani 1 1 d . . . . .
H24A H 0.429362 -0.000602 0.348601 0.057 Uiso 1 1 calc R U . . .
H24B H 0.428492 0.106448 0.336339 0.057 Uiso 1 1 calc R U . . .
C25 C 0.61665(13) 0.29255(11) 0.41260(4) 0.0269(3) Uani 1 1 d . . . . .
C26 C 0.52886(14) 0.24466(11) 0.42918(5) 0.0291(3) Uani 1 1 d . . . . .
C27 C 0.55391(16) 0.18001(13) 0.45472(5) 0.0382(4) Uani 1 1 d . . . . .
H27 H 0.497971 0.148260 0.467750 0.046 Uiso 1 1 calc R U . . .
C28 C 0.65967(17) 0.16117(14) 0.46147(6) 0.0446(5) Uani 1 1 d D . . . .
C29 C 0.74172(15) 0.20622(14) 0.44264(6) 0.0392(4) Uani 1 1 d . . . . .
H29 H 0.813164 0.191638 0.446918 0.047 Uiso 1 1 calc R U . . .
C30 C 0.72191(14) 0.27340(12) 0.41721(5) 0.0312(4) Uani 1 1 d . . . . .
C31 C 0.81228(14) 0.31651(13) 0.39403(5) 0.0348(4) Uani 1 1 d . . . . .
C32 C 0.77054(14) 0.39040(13) 0.36975(5) 0.0322(4) Uani 1 1 d . . . . .
C33 C 0.83956(15) 0.44320(15) 0.34726(5) 0.0393(4) Uani 1 1 d . . . . .
H33 H 0.914338 0.432592 0.346949 0.047 Uiso 1 1 calc R U . . .
C34 C 0.80102(16) 0.51058(15) 0.32545(5) 0.0415(4) Uani 1 1 d . . . . .
C35 C 0.69142(15) 0.52886(14) 0.32630(5) 0.0363(4) Uani 1 1 d . . . . .
H35 H 0.665891 0.575154 0.311239 0.044 Uiso 1 1 calc R U . . .
C36 C 0.61783(14) 0.48016(12) 0.34900(4) 0.0293(3) Uani 1 1 d . . . . .
C37 C 0.66287(13) 0.40869(12) 0.36884(4) 0.0275(3) Uani 1 1 d . . . . .
C38 C 0.6577(5) 0.0023(3) 0.49107(15) 0.0739(18) Uani 0.557(7) 1 d D . P A 1
H38A H 0.702510 -0.021149 0.471417 0.111 Uiso 0.557(7) 1 calc R U P A 1
H38B H 0.582521 -0.005816 0.488039 0.111 Uiso 0.557(7) 1 calc R U P A 1
H38C H 0.675292 -0.032130 0.511624 0.111 Uiso 0.557(7) 1 calc R U P A 1
C39 C 0.6774(7) 0.1034(4) 0.49433(17) 0.052(2) Uani 0.557(7) 1 d D . P A 1
H39A H 0.751483 0.110614 0.499690 0.062 Uiso 0.557(7) 1 calc R U P A 1
H39B H 0.628874 0.127595 0.513367 0.062 Uiso 0.557(7) 1 calc R U P A 1
C40 C 0.87028(18) 0.23966(17) 0.37290(7) 0.0531(6) Uani 1 1 d . . . . .
H40A H 0.903026 0.194280 0.387961 0.080 Uiso 1 1 calc R U . . .
H40B H 0.925708 0.266981 0.356758 0.080 Uiso 1 1 calc R U . . .
H40C H 0.819054 0.208740 0.360499 0.080 Uiso 1 1 calc R U . . .
C41 C 0.89018(18) 0.36103(18) 0.41569(6) 0.0520(6) Uani 1 1 d . . . . .
H41A H 0.851953 0.408347 0.429657 0.078 Uiso 1 1 calc R U . . .
H41B H 0.947672 0.389863 0.400794 0.078 Uiso 1 1 calc R U . . .
H41C H 0.920442 0.313189 0.430382 0.078 Uiso 1 1 calc R U . . .
C42 C 0.9408(3) 0.6336(3) 0.31883(10) 0.0980(13) Uani 1 1 d . . . . .
H42A H 0.984981 0.670669 0.301948 0.147 Uiso 1 1 calc R U . . .
H42B H 0.986577 0.599079 0.333729 0.147 Uiso 1 1 calc R U . . .
H42C H 0.891419 0.674672 0.332350 0.147 Uiso 1 1 calc R U . . .
C43 C 0.87764(19) 0.56567(19) 0.30091(7) 0.0563(6) Uani 1 1 d . . . . .
H43A H 0.836852 0.600455 0.284284 0.068 Uiso 1 1 calc R U . . .
H43B H 0.927853 0.522196 0.288297 0.068 Uiso 1 1 calc R U . . .
C44 C 0.6399(6) 0.1005(5) 0.51987(14) 0.073(2) Uani 0.443(7) 1 d D . P A 2
H44A H 0.562042 0.105653 0.520689 0.109 Uiso 0.443(7) 1 calc R U P A 2
H44B H 0.667599 0.159574 0.525990 0.109 Uiso 0.443(7) 1 calc R U P A 2
H44C H 0.659920 0.051284 0.535905 0.109 Uiso 0.443(7) 1 calc R U P A 2
C45 C 0.6865(7) 0.0775(4) 0.48432(17) 0.0389(17) Uani 0.443(7) 1 d D . P A 2
H45A H 0.654587 0.020774 0.476981 0.047 Uiso 0.443(7) 1 calc R U P A 2
H45B H 0.764620 0.067097 0.483482 0.047 Uiso 0.443(7) 1 calc R U P A 2
C46 C 0.46601(14) 0.58004(12) 0.34301(4) 0.0280(3) Uani 1 1 d . . . . .
C47 C 0.47827(14) 0.66156(12) 0.36101(4) 0.0299(3) Uani 1 1 d . . . . .
C48 C 0.42363(16) 0.74331(12) 0.35240(5) 0.0348(4) Uani 1 1 d . . . . .
H48 H 0.432412 0.796995 0.364807 0.042 Uiso 1 1 calc R U . . .
C49 C 0.35700(16) 0.75003(13) 0.32654(5) 0.0360(4) Uani 1 1 d . . . . .
C50 C 0.34861(16) 0.67091(13) 0.30828(5) 0.0354(4) Uani 1 1 d . . . . .
H50 H 0.305544 0.673778 0.289975 0.043 Uiso 1 1 calc R U . . .
C51 C 0.40114(15) 0.58751(12) 0.31586(4) 0.0321(4) Uani 1 1 d . . . . .
C52 C 0.54799(15) 0.66254(13) 0.39020(5) 0.0331(4) Uani 1 1 d . . . . .
H52 H 0.561314 0.596829 0.397949 0.040 Uiso 1 1 calc R U . . .
C53 C 0.65620(17) 0.70538(16) 0.37905(5) 0.0441(5) Uani 1 1 d . . . . .
H53A H 0.692053 0.671506 0.359996 0.066 Uiso 1 1 calc R U . . .
H53B H 0.700340 0.701466 0.398001 0.066 Uiso 1 1 calc R U . . .
H53C H 0.645391 0.770550 0.372024 0.066 Uiso 1 1 calc R U . . .
C54 C 0.49418(17) 0.71457(14) 0.42043(5) 0.0390(4) Uani 1 1 d . . . . .
H54A H 0.493213 0.781322 0.414867 0.058 Uiso 1 1 calc R U . . .
H54B H 0.533884 0.701932 0.440137 0.058 Uiso 1 1 calc R U . . .
H54C H 0.420924 0.693817 0.425653 0.058 Uiso 1 1 calc R U . . .
C55 C 0.29830(19) 0.84048(14) 0.31855(6) 0.0458(5) Uani 1 1 d . . . . .
H55 H 0.304330 0.882249 0.337731 0.055 Uiso 1 1 calc R U . . .
C56 C 0.3500(3) 0.88872(18) 0.28662(7) 0.0649(7) Uani 1 1 d . . . . .
H56A H 0.342563 0.850964 0.267061 0.097 Uiso 1 1 calc R U . . .
H56B H 0.425767 0.896800 0.288801 0.097 Uiso 1 1 calc R U . . .
H56C H 0.314994 0.949546 0.283391 0.097 Uiso 1 1 calc R U . . .
C57 C 0.1799(2) 0.82751(18) 0.31626(8) 0.0627(7) Uani 1 1 d . . . . .
H57A H 0.144814 0.888025 0.312480 0.094 Uiso 1 1 calc R U . . .
H57B H 0.147855 0.798409 0.337450 0.094 Uiso 1 1 calc R U . . .
H57C H 0.170883 0.787743 0.297368 0.094 Uiso 1 1 calc R U . . .
C58 C 0.39037(18) 0.50491(13) 0.29420(5) 0.0394(4) Uani 1 1 d . . . . .
H58 H 0.420506 0.449372 0.306141 0.047 Uiso 1 1 calc R U . . .
C59 C 0.2755(2) 0.48423(16) 0.28906(6) 0.0517(6) Uani 1 1 d . . . . .
H59A H 0.233223 0.478528 0.311146 0.078 Uiso 1 1 calc R U . . .
H59B H 0.273836 0.426025 0.277251 0.078 Uiso 1 1 calc R U . . .
H59C H 0.245545 0.534855 0.275486 0.078 Uiso 1 1 calc R U . . .
C60 C 0.4566(2) 0.51715(19) 0.25991(6) 0.0569(6) Uani 1 1 d . . . . .
H60A H 0.428694 0.570829 0.247374 0.085 Uiso 1 1 calc R U . . .
H60B H 0.452591 0.461320 0.246878 0.085 Uiso 1 1 calc R U . . .
H60C H 0.531027 0.527145 0.263488 0.085 Uiso 1 1 calc R U . . .
C61 C 0.35077(13) 0.30837(12) 0.34426(4) 0.0282(3) Uani 1 1 d . . . . .
C62 C 0.16460(15) 0.29395(16) 0.37003(5) 0.0421(5) Uani 1 1 d . . . . .
H62A H 0.137403 0.235036 0.379944 0.063 Uiso 1 1 calc R U . . .
H62B H 0.107279 0.329066 0.359953 0.063 Uiso 1 1 calc R U . . .
H62C H 0.190481 0.330066 0.387748 0.063 Uiso 1 1 calc R U . . .
C63 C 0.1420(2) 0.1756(2) 0.31070(6) 0.0576(6) Uani 1 1 d . . . . .
H63A H 0.124599 0.130921 0.329548 0.086 Uiso 1 1 calc R U . . .
H63B H 0.152137 0.142904 0.289380 0.086 Uiso 1 1 calc R U . . .
H63C H 0.083657 0.221710 0.309758 0.086 Uiso 1 1 calc R U . . .
C64 C 0.24214(16) 0.22301(14) 0.31592(5) 0.0381(4) Uani 1 1 d . . . . .
C65 C 0.33851(17) 0.22289(13) 0.29782(5) 0.0371(4) Uani 1 1 d . . . . .
C66 C 0.3795(2) 0.17470(17) 0.26637(6) 0.0507(5) Uani 1 1 d . . . . .
H66A H 0.415682 0.219167 0.250147 0.076 Uiso 1 1 calc R U . . .
H66B H 0.319878 0.148460 0.256333 0.076 Uiso 1 1 calc R U . . .
H66C H 0.429952 0.124790 0.271950 0.076 Uiso 1 1 calc R U . . .
C67 C 0.51627(15) 0.28854(14) 0.30542(5) 0.0392(4) Uani 1 1 d . . . . .
H67A H 0.545964 0.326047 0.322032 0.059 Uiso 1 1 calc R U . . .
H67B H 0.524743 0.320558 0.283115 0.059 Uiso 1 1 calc R U . . .
H67C H 0.553986 0.228173 0.304223 0.059 Uiso 1 1 calc R U . . .
C68 C 0.33064(14) 0.48849(12) 0.41592(5) 0.0312(4) Uani 1 1 d . . . . .
C69 C 0.45799(18) 0.46983(16) 0.45926(5) 0.0425(4) Uani 1 1 d . . . . .
H69A H 0.474988 0.409876 0.448947 0.064 Uiso 1 1 calc R U . . .
H69B H 0.444686 0.460616 0.483902 0.064 Uiso 1 1 calc R U . . .
H69C H 0.518040 0.511084 0.453807 0.064 Uiso 1 1 calc R U . . .
C70 C 0.3193(3) 0.62042(19) 0.49441(7) 0.0643(7) Uani 1 1 d . . . . .
H70A H 0.266109 0.669832 0.500052 0.096 Uiso 1 1 calc R U . . .
H70B H 0.390848 0.645738 0.492803 0.096 Uiso 1 1 calc R U . . .
H70C H 0.312979 0.571123 0.512133 0.096 Uiso 1 1 calc R U . . .
C71 C 0.30092(18) 0.58175(14) 0.46131(6) 0.0445(5) Uani 1 1 d . . . . .
C72 C 0.22745(18) 0.60526(14) 0.43994(6) 0.0463(5) Uani 1 1 d . . . . .
C73 C 0.1427(2) 0.67965(19) 0.44161(9) 0.0702(8) Uani 1 1 d . . . . .
H73A H 0.132207 0.703051 0.464590 0.105 Uiso 1 1 calc R U . . .
H73B H 0.075957 0.654396 0.435846 0.105 Uiso 1 1 calc R U . . .
H73C H 0.164179 0.730439 0.425488 0.105 Uiso 1 1 calc R U . . .
C74 C 0.18785(19) 0.55232(17) 0.38286(7) 0.0525(6) Uani 1 1 d . . . . .
H74A H 0.197889 0.612929 0.371147 0.079 Uiso 1 1 calc R U . . .
H74B H 0.111884 0.544206 0.389928 0.079 Uiso 1 1 calc R U . . .
H74C H 0.214074 0.503240 0.367506 0.079 Uiso 1 1 calc R U . . .
C75 C 0.99692(14) -0.05968(12) 0.16297(5) 0.0306(4) Uani 1 1 d . . . . .
C76 C 0.98859(15) -0.14110(12) 0.14444(5) 0.0346(4) Uani 1 1 d . . . . .
C77 C 1.03902(18) -0.22320(14) 0.15474(6) 0.0448(5) Uani 1 1 d . . . . .
H77 H 1.034026 -0.276960 0.142001 0.054 Uiso 1 1 calc R U . . .
C78 C 1.0960(2) -0.22963(15) 0.18273(7) 0.0519(6) Uani 1 1 d . . . . .
C79 C 1.10032(19) -0.15112(16) 0.20136(6) 0.0501(5) Uani 1 1 d . . . . .
H79 H 1.137867 -0.154608 0.220935 0.060 Uiso 1 1 calc R U . . .
C80 C 1.05128(16) -0.06670(14) 0.19235(5) 0.0393(4) Uani 1 1 d . . . . .
C81 C 0.92728(17) -0.14123(13) 0.11327(5) 0.0386(4) Uani 1 1 d . . . . .
H81 H 0.923090 -0.075870 0.104070 0.046 Uiso 1 1 calc R U . . .
C82 C 0.9811(2) -0.20054(15) 0.08490(6) 0.0483(5) Uani 1 1 d . . . . .
H82A H 1.057238 -0.187515 0.081415 0.072 Uiso 1 1 calc R U . . .
H82B H 0.948449 -0.185735 0.063911 0.072 Uiso 1 1 calc R U . . .
H82C H 0.971942 -0.266338 0.091213 0.072 Uiso 1 1 calc R U . . .
C83 C 0.81327(18) -0.17344(17) 0.12190(6) 0.0468(5) Uani 1 1 d . . . . .
H83A H 0.814584 -0.238928 0.129401 0.070 Uiso 1 1 calc R U . . .
H83B H 0.774512 -0.165872 0.101760 0.070 Uiso 1 1 calc R U . . .
H83C H 0.777534 -0.136204 0.140061 0.070 Uiso 1 1 calc R U . . .
C84 C 1.1517(3) -0.32116(18) 0.19192(9) 0.0759(9) Uani 1 1 d . . . . .
H84 H 1.140670 -0.363153 0.173220 0.091 Uiso 1 1 calc R U . . .
C85 C 1.0972(4) -0.3663(2) 0.22300(11) 0.1051(14) Uani 1 1 d . . . . .
H85A H 1.128793 -0.428348 0.226490 0.158 Uiso 1 1 calc R U . . .
H85B H 1.021227 -0.371234 0.220409 0.158 Uiso 1 1 calc R U . . .
H85C H 1.105679 -0.328901 0.242581 0.158 Uiso 1 1 calc R U . . .
C86 C 1.2696(3) -0.3138(3) 0.19089(13) 0.1057(14) Uani 1 1 d . . . . .
H86A H 1.286239 -0.269877 0.207656 0.159 Uiso 1 1 calc R U . . .
H86B H 1.298551 -0.291904 0.168228 0.159 Uiso 1 1 calc R U . . .
H86C H 1.301348 -0.374854 0.196112 0.159 Uiso 1 1 calc R U . . .
C87 C 1.0553(2) 0.01565(16) 0.21449(6) 0.0490(5) Uani 1 1 d . . . . .
H87 H 1.024164 0.070376 0.202350 0.059 Uiso 1 1 calc R U . . .
C88 C 0.9867(3) 0.0012(2) 0.24811(7) 0.0661(7) Uani 1 1 d . . . . .
H88A H 1.015101 -0.052134 0.260733 0.099 Uiso 1 1 calc R U . . .
H88B H 0.913329 -0.010493 0.243775 0.099 Uiso 1 1 calc R U . . .
H88C H 0.987607 0.056811 0.261435 0.099 Uiso 1 1 calc R U . . .
C89 C 1.1689(2) 0.0395(2) 0.22048(7) 0.0650(7) Uani 1 1 d . . . . .
H89A H 1.167441 0.097637 0.232490 0.097 Uiso 1 1 calc R U . . .
H89B H 1.212252 0.046658 0.198647 0.097 Uiso 1 1 calc R U . . .
H89C H 1.199665 -0.010449 0.234145 0.097 Uiso 1 1 calc R U . . .
C90 C 0.81374(13) 0.10939(12) 0.12901(4) 0.0274(3) Uani 1 1 d . . . . .
C91 C 0.85171(14) 0.04324(12) 0.15246(4) 0.0289(3) Uani 1 1 d . . . . .
C92 C 0.77287(15) 0.00234(13) 0.17533(5) 0.0362(4) Uani 1 1 d . . . . .
H92 H 0.793808 -0.039813 0.192563 0.043 Uiso 1 1 calc R U . . .
C93 C 0.66475(16) 0.02188(15) 0.17343(6) 0.0435(5) Uani 1 1 d D . . . .
C94 C 0.63307(15) 0.08193(14) 0.14795(6) 0.0416(4) Uani 1 1 d . . . . .
H94 H 0.559181 0.092828 0.146157 0.050 Uiso 1 1 calc R U . . .
C95 C 0.70804(14) 0.12707(13) 0.12468(5) 0.0327(4) Uani 1 1 d . . . . .
C96 C 0.67541(14) 0.18513(14) 0.09415(5) 0.0379(4) Uani 1 1 d . . . . .
C97 C 0.77060(14) 0.23215(12) 0.07471(5) 0.0318(4) Uani 1 1 d . . . . .
C98 C 0.75950(16) 0.29452(14) 0.04702(6) 0.0410(4) Uani 1 1 d . . . . .
H98 H 0.690511 0.308346 0.040267 0.049 Uiso 1 1 calc R U . . .
C99 C 0.84739(18) 0.33627(15) 0.02938(6) 0.0465(5) Uani 1 1 d . . . . .
C100 C 0.94857(17) 0.32068(14) 0.04017(6) 0.0423(5) Uani 1 1 d . . . . .
H100 H 1.007828 0.350705 0.028244 0.051 Uiso 1 1 calc R U . . .
C101 C 0.96469(14) 0.26138(12) 0.06836(5) 0.0315(4) Uani 1 1 d . . . . .
C102 C 0.87267(13) 0.21551(11) 0.08321(4) 0.0277(3) Uani 1 1 d . . . . .
C103 C 0.4800(7) 0.0111(9) 0.2026(3) 0.101(5) Uani 0.354(9) 1 d D U P B 1
H10N H 0.442186 0.028870 0.182875 0.151 Uiso 0.354(9) 1 calc R U P B 1
H10O H 0.497522 0.066949 0.213894 0.151 Uiso 0.354(9) 1 calc R U P B 1
H10P H 0.434556 -0.027961 0.218439 0.151 Uiso 0.354(9) 1 calc R U P B 1
C104 C 0.5798(7) -0.0414(6) 0.1914(3) 0.056(3) Uani 0.354(9) 1 d D U P B 1
H10F H 0.563636 -0.089638 0.175748 0.067 Uiso 0.354(9) 1 calc R U P B 1
H10G H 0.608031 -0.072904 0.211305 0.067 Uiso 0.354(9) 1 calc R U P B 1
C105 C 0.5918(2) 0.2600(2) 0.10526(8) 0.0731(9) Uani 1 1 d . . . . .
H10H H 0.622015 0.302341 0.120208 0.110 Uiso 1 1 calc R U . . .
H10I H 0.529280 0.230777 0.117437 0.110 Uiso 1 1 calc R U . . .
H10J H 0.570517 0.294943 0.085255 0.110 Uiso 1 1 calc R U . . .
C106 C 0.6289(2) 0.1182(2) 0.07026(7) 0.0612(7) Uani 1 1 d . . . . .
H10A H 0.611108 0.152658 0.049728 0.092 Uiso 1 1 calc R U . . .
H10B H 0.564396 0.090738 0.081851 0.092 Uiso 1 1 calc R U . . .
H10C H 0.681738 0.068958 0.064088 0.092 Uiso 1 1 calc R U . . .
C107 C 0.8311(3) 0.4995(2) 0.00529(9) 0.0784(9) Uani 1 1 d . . . . .
H10K H 0.818694 0.535983 -0.015346 0.118 Uiso 1 1 calc R U . . .
H10L H 0.898771 0.516828 0.013053 0.118 Uiso 1 1 calc R U . . .
H10M H 0.772859 0.511787 0.022983 0.118 Uiso 1 1 calc R U . . .
C108 C 0.8357(2) 0.40015(18) -0.00195(7) 0.0610(7) Uani 1 1 d . . . . .
H10D H 0.896672 0.387987 -0.019114 0.073 Uiso 1 1 calc R U . . .
H10E H 0.769838 0.384664 -0.011836 0.073 Uiso 1 1 calc R U . . .
C109 C 0.4948(5) -0.0649(5) 0.18685(15) 0.095(2) Uani 0.646(9) 1 d D U P B 2
H10Q H 0.464460 -0.022693 0.170208 0.142 Uiso 0.646(9) 1 calc R U P B 2
H10R H 0.439205 -0.081538 0.204966 0.142 Uiso 0.646(9) 1 calc R U P B 2
H10S H 0.523292 -0.121160 0.175714 0.142 Uiso 0.646(9) 1 calc R U P B 2
C110 C 0.5847(3) -0.0171(3) 0.20194(10) 0.0379(10) Uani 0.646(9) 1 d D . P B 2
H11E H 0.621678 -0.062134 0.216464 0.045 Uiso 0.646(9) 1 calc R U P B 2
H11F H 0.554437 0.033978 0.216202 0.045 Uiso 0.646(9) 1 calc R U P B 2
C111 C 1.13624(15) 0.31192(13) 0.07783(5) 0.0350(4) Uani 1 1 d . . . . .
C112 C 1.23558(15) 0.29603(14) 0.05881(5) 0.0379(4) Uani 1 1 d . . . . .
C113 C 1.31455(18) 0.36245(17) 0.05831(6) 0.0485(5) Uani 1 1 d D . . . .
H113 H 1.381700 0.350442 0.045890 0.058 Uiso 1 1 calc R U . . .
C114 C 1.2988(2) 0.44527(19) 0.07526(7) 0.0587(7) Uani 1 1 d D . . . .
C115 C 1.2005(2) 0.46064(17) 0.09262(7) 0.0550(6) Uani 1 1 d D . . . .
H115 H 1.187476 0.517052 0.104087 0.066 Uiso 1 1 calc R U . . .
C116 C 1.11887(17) 0.39756(14) 0.09424(6) 0.0426(5) Uani 1 1 d . . . . .
C117 C 1.25645(16) 0.21211(15) 0.03710(5) 0.0401(4) Uani 1 1 d . . . . .
H117 H 1.204466 0.163987 0.046028 0.048 Uiso 1 1 calc R U . . .
C118 C 1.2362(3) 0.2366(2) 0.00066(7) 0.0658(7) Uani 1 1 d . . . . .
H11A H 1.279816 0.290141 -0.007753 0.079 Uiso 1 1 calc R U . . .
H11B H 1.160285 0.255382 -0.000008 0.079 Uiso 1 1 calc R U . . .
C119 C 1.2631(3) 0.1556(3) -0.02270(8) 0.0876(11) Uani 1 1 d . . . . .
H11C H 1.212236 0.105433 -0.016403 0.105 Uiso 1 1 calc R U . . .
H11D H 1.254876 0.176504 -0.046355 0.105 Uiso 1 1 calc R U . . .
C120 C 1.3752(3) 0.1178(2) -0.02059(7) 0.0734(9) Uani 1 1 d . . . . .
H12E H 1.388305 0.063751 -0.035180 0.088 Uiso 1 1 calc R U . . .
H12F H 1.426663 0.165919 -0.028970 0.088 Uiso 1 1 calc R U . . .
C121 C 1.3918(2) 0.0891(2) 0.01531(7) 0.0647(7) Uani 1 1 d . . . . .
H12C H 1.466466 0.066844 0.016362 0.078 Uiso 1 1 calc R U . . .
H12D H 1.344508 0.037394 0.023035 0.078 Uiso 1 1 calc R U . . .
C122 C 1.3680(2) 0.1699(2) 0.03863(7) 0.0636(7) Uani 1 1 d . . . . .
H12A H 1.420872 0.218430 0.032333 0.076 Uiso 1 1 calc R U . . .
H12B H 1.376181 0.148130 0.062215 0.076 Uiso 1 1 calc R U . . .
C123 C 1.3761(2) 0.5251(2) 0.07381(9) 0.0471(9) Uani 0.726(5) 1 d D U P C 1
H123 H 1.334940 0.585482 0.074291 0.056 Uiso 0.726(5) 1 calc R U P C 1
C124 C 1.4560(3) 0.5242(3) 0.04258(10) 0.0547(10) Uani 0.726(5) 1 d D U P C 1
H12G H 1.417516 0.530468 0.022059 0.066 Uiso 0.726(5) 1 calc R U P C 1
H12H H 1.495841 0.463978 0.041982 0.066 Uiso 0.726(5) 1 calc R U P C 1
C125 C 1.5346(3) 0.6030(3) 0.04224(13) 0.0644(12) Uani 0.726(5) 1 d D U P C 1
H12I H 1.585542 0.600598 0.021554 0.077 Uiso 0.726(5) 1 calc R U P C 1
H12J H 1.495459 0.663448 0.041920 0.077 Uiso 0.726(5) 1 calc R U P C 1
C126 C 1.5948(3) 0.5938(3) 0.07331(12) 0.0692(12) Uani 0.726(5) 1 d D U P C 1
H12K H 1.642684 0.646758 0.073437 0.083 Uiso 0.726(5) 1 calc R U P C 1
H12L H 1.639431 0.536134 0.072309 0.083 Uiso 0.726(5) 1 calc R U P C 1
C127 C 1.5198(4) 0.5915(4) 0.10578(12) 0.0696(12) Uani 0.726(5) 1 d D U P C 1
H12M H 1.481661 0.652223 0.108303 0.083 Uiso 0.726(5) 1 calc R U P C 1
H12N H 1.561572 0.580578 0.125414 0.083 Uiso 0.726(5) 1 calc R U P C 1
C128 C 1.4383(6) 0.5145(4) 0.10544(15) 0.0538(12) Uani 0.726(5) 1 d D U P C 1
H12O H 1.387595 0.517020 0.126163 0.065 Uiso 0.726(5) 1 calc R U P C 1
H12P H 1.475982 0.453246 0.105567 0.065 Uiso 0.726(5) 1 calc R U P C 1
C129 C 1.01269(18) 0.42574(14) 0.11254(7) 0.0484(5) Uani 1 1 d . . . . .
H129 H 0.967157 0.369938 0.114741 0.058 Uiso 1 1 calc R U . . .
C130 C 0.9555(2) 0.50138(17) 0.09194(9) 0.0695(8) Uani 1 1 d . . . . .
H13C H 0.998051 0.558167 0.089849 0.083 Uiso 1 1 calc R U . . .
H13D H 0.950125 0.479707 0.068845 0.083 Uiso 1 1 calc R U . . .
C131 C 0.8449(3) 0.5241(2) 0.10872(12) 0.0927(13) Uani 1 1 d . . . . .
H13I H 0.811865 0.574883 0.095536 0.111 Uiso 1 1 calc R U . . .
H13J H 0.800135 0.469002 0.108639 0.111 Uiso 1 1 calc R U . . .
C132 C 0.8478(2) 0.55275(19) 0.14447(12) 0.0890(12) Uani 1 1 d . . . . .
H13G H 0.773922 0.560706 0.155234 0.107 Uiso 1 1 calc R U . . .
H13H H 0.882485 0.613358 0.144256 0.107 Uiso 1 1 calc R U . . .
C133 C 0.9080(2) 0.48194(19) 0.16553(10) 0.0749(9) Uani 1 1 d . . . . .
H13E H 0.914467 0.506760 0.188098 0.090 Uiso 1 1 calc R U . . .
H13F H 0.867402 0.424169 0.168866 0.090 Uiso 1 1 calc R U . . .
C134 C 1.0188(2) 0.46025(16) 0.14804(7) 0.0543(6) Uani 1 1 d . . . . .
H13A H 1.061631 0.516842 0.146595 0.065 Uiso 1 1 calc R U . . .
H13B H 1.055003 0.412345 0.161658 0.065 Uiso 1 1 calc R U . . .
C135 C 1.4065(5) 0.4879(6) 0.0800(2) 0.050(2) Uani 0.274(5) 1 d D U P C 2
H135 H 1.460830 0.444858 0.068382 0.060 Uiso 0.274(5) 1 calc R U P C 2
C136 C 1.4136(7) 0.5750(6) 0.0587(3) 0.061(3) Uani 0.274(5) 1 d D U P C 2
H13K H 1.352572 0.616836 0.065974 0.073 Uiso 0.274(5) 1 calc R U P C 2
H13L H 1.407936 0.559989 0.034792 0.073 Uiso 0.274(5) 1 calc R U P C 2
C137 C 1.5178(9) 0.6257(8) 0.0607(4) 0.081(4) Uani 0.274(5) 1 d D U P C 2
H13M H 1.577723 0.589564 0.049033 0.097 Uiso 0.274(5) 1 calc R U P C 2
H13N H 1.513539 0.687000 0.048703 0.097 Uiso 0.274(5) 1 calc R U P C 2
C138 C 1.5396(10) 0.6393(8) 0.0970(4) 0.093(4) Uani 0.274(5) 1 d D U P C 2
H13Q H 1.608182 0.670532 0.097221 0.112 Uiso 0.274(5) 1 calc R U P C 2
H13R H 1.482571 0.679427 0.108262 0.112 Uiso 0.274(5) 1 calc R U P C 2
C139 C 1.5440(9) 0.5473(8) 0.1161(4) 0.078(4) Uani 0.274(5) 1 d D U P C 2
H13O H 1.555939 0.557672 0.139954 0.094 Uiso 0.274(5) 1 calc R U P C 2
H13P H 1.604792 0.509267 0.105957 0.094 Uiso 0.274(5) 1 calc R U P C 2
C140 C 1.4409(13) 0.4947(11) 0.1154(3) 0.054(3) Uani 0.274(5) 1 d D U P C 2
H14P H 1.450877 0.431325 0.125275 0.065 Uiso 0.274(5) 1 calc R U P C 2
H14Q H 1.383211 0.526341 0.129898 0.065 Uiso 0.274(5) 1 calc R U P C 2
C141 C 1.14921(16) 0.01981(13) 0.08999(5) 0.0379(4) Uani 1 1 d . . . . .
C142 C 1.2793(2) -0.0392(2) 0.12856(9) 0.0724(8) Uani 1 1 d . . . . .
H14G H 1.251251 0.013779 0.141771 0.109 Uiso 1 1 calc R U . . .
H14H H 1.356702 -0.034456 0.123547 0.109 Uiso 1 1 calc R U . . .
H14I H 1.263231 -0.096910 0.141626 0.109 Uiso 1 1 calc R U . . .
C143 C 1.3414(3) -0.1749(3) 0.07314(13) 0.1045(13) Uani 1 1 d . U . . .
H14M H 1.405229 -0.147659 0.080288 0.157 Uiso 1 1 calc R U . . .
H14N H 1.358719 -0.202085 0.050945 0.157 Uiso 1 1 calc R U . . .
H14O H 1.315959 -0.223299 0.089761 0.157 Uiso 1 1 calc R U . . .
C144 C 1.2555(2) -0.10046(18) 0.07073(10) 0.0701(9) Uani 1 1 d . . . . .
C145 C 1.1899(3) -0.08073(18) 0.04722(8) 0.0659(8) Uani 1 1 d . . . . .
C146 C 1.1799(3) -0.1246(2) 0.01451(9) 0.0934(12) Uani 1 1 d . U . . .
H14J H 1.108724 -0.150054 0.014883 0.140 Uiso 1 1 calc R U . . .
H14K H 1.233851 -0.174622 0.011146 0.140 Uiso 1 1 calc R U . . .
H14L H 1.190586 -0.078002 -0.004065 0.140 Uiso 1 1 calc R U . . .
C147 C 1.0385(2) 0.03322(18) 0.04192(6) 0.0561(6) Uani 1 1 d . . . . .
H14D H 0.977654 -0.007870 0.045146 0.084 Uiso 1 1 calc R U . . .
H14E H 1.061616 0.041132 0.017670 0.084 Uiso 1 1 calc R U . . .
H14F H 1.017452 0.093728 0.051225 0.084 Uiso 1 1 calc R U . . .
C148 C 1.11911(14) 0.20837(13) 0.15948(4) 0.0312(4) Uani 1 1 d . . . . .
C149 C 0.94702(17) 0.23452(15) 0.19464(6) 0.0439(5) Uani 1 1 d . . . . .
H14A H 0.911585 0.295919 0.194480 0.066 Uiso 1 1 calc R U . . .
H14B H 0.932596 0.204253 0.217107 0.066 Uiso 1 1 calc R U . . .
H14C H 0.919864 0.196715 0.177622 0.066 Uiso 1 1 calc R U . . .
C150 C 1.0751(3) 0.3472(2) 0.23620(6) 0.0651(7) Uani 1 1 d . . . . .
H15G H 1.023268 0.394640 0.229491 0.098 Uiso 1 1 calc R U . . .
H15H H 1.131742 0.376740 0.246662 0.098 Uiso 1 1 calc R U . . .
H15I H 1.039267 0.302720 0.252500 0.098 Uiso 1 1 calc R U . . .
C151 C 1.1223(2) 0.29756(15) 0.20560(5) 0.0459(5) Uani 1 1 d . . . . .
C152 C 1.22109(19) 0.29570(16) 0.18942(5) 0.0476(5) Uani 1 1 d . . . . .
C153 C 1.3194(2) 0.3445(2) 0.19589(7) 0.0710(9) Uani 1 1 d . . . . .
H15D H 1.379452 0.299643 0.195835 0.106 Uiso 1 1 calc R U . . .
H15E H 1.308034 0.373179 0.217979 0.106 Uiso 1 1 calc R U . . .
H15F H 1.335280 0.392475 0.178100 0.106 Uiso 1 1 calc R U . . .
C154 C 1.30863(16) 0.22163(18) 0.13700(6) 0.0487(5) Uani 1 1 d . . . . .
H15A H 1.286878 0.182762 0.119368 0.073 Uiso 1 1 calc R U . . .
H15B H 1.364803 0.189069 0.148500 0.073 Uiso 1 1 calc R U . . .
H15C H 1.335656 0.280124 0.126639 0.073 Uiso 1 1 calc R U . . .
C155 C 0.6428(3) 0.3773(3) 0.19538(10) 0.0975(12) Uani 1 1 d . . . . .
H15L H 0.647368 0.443257 0.199932 0.146 Uiso 1 1 calc R U . . .
H15M H 0.568061 0.362028 0.194531 0.146 Uiso 1 1 calc R U . . .
H15N H 0.683401 0.364299 0.173604 0.146 Uiso 1 1 calc R U . . .
C156 C 0.6877(2) 0.3204(2) 0.22279(8) 0.0706(8) Uani 1 1 d . . . . .
C157 C 0.6873(2) 0.2245(2) 0.22299(8) 0.0717(9) Uani 1 1 d . . . . .
H157 H 0.658293 0.195016 0.205173 0.086 Uiso 1 1 calc R U . . .
C158 C 0.7272(3) 0.1715(3) 0.24791(9) 0.0774(10) Uani 1 1 d . . . . .
H158 H 0.725261 0.105864 0.247458 0.093 Uiso 1 1 calc R U . . .
C159 C 0.7714(2) 0.2131(3) 0.27435(8) 0.0783(9) Uani 1 1 d . . . . .
H159 H 0.799710 0.176223 0.291840 0.094 Uiso 1 1 calc R U . . .
C160 C 0.7728(2) 0.3078(3) 0.27447(8) 0.0772(10) Uani 1 1 d . . . . .
H160 H 0.802451 0.336752 0.292287 0.093 Uiso 1 1 calc R U . . .
C161 C 0.7319(2) 0.3622(2) 0.24910(8) 0.0721(9) Uani 1 1 d . . . . .
H161 H 0.733858 0.427898 0.249555 0.087 Uiso 1 1 calc R U . . .
C162 C 0.5992(3) 0.6874(3) 0.19478(10) 0.0933(11) Uani 1 1 d . . . . .
H16C H 0.629702 0.712147 0.172671 0.140 Uiso 1 1 calc R U . . .
H16D H 0.523519 0.705664 0.198336 0.140 Uiso 1 1 calc R U . . .
H16E H 0.606648 0.619586 0.195424 0.140 Uiso 1 1 calc R U . . .
C163 C 0.6577(2) 0.72588(18) 0.22256(7) 0.0621(7) Uani 1 1 d . . . . .
C164 C 0.7649(2) 0.74696(18) 0.21694(7) 0.0631(7) Uani 1 1 d . . . . .
H164 H 0.803188 0.734817 0.195630 0.076 Uiso 1 1 calc R U . . .
C165 C 0.8165(3) 0.78523(19) 0.24179(8) 0.0695(8) Uani 1 1 d . . . . .
H165 H 0.889662 0.799763 0.237422 0.083 Uiso 1 1 calc R U . . .
C166 C 0.7622(3) 0.8025(2) 0.27297(8) 0.0774(9) Uani 1 1 d . . . . .
H166 H 0.797309 0.829406 0.290064 0.093 Uiso 1 1 calc R U . . .
C167 C 0.6568(3) 0.7803(2) 0.27904(7) 0.0755(9) Uani 1 1 d . . . . .
H167 H 0.619316 0.791029 0.300599 0.091 Uiso 1 1 calc R U . . .
C168 C 0.6048(3) 0.74260(18) 0.25425(8) 0.0686(8) Uani 1 1 d . . . . .
H168 H 0.531797 0.727849 0.258872 0.082 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
Mg1 O1 2.0847(12) . ?
Mg1 N2 2.1650(15) . ?
Mg1 N1 2.1778(15) . ?
Mg1 C61 2.2387(18) . ?
Mg1 C68 2.2428(19) . ?
Mg2 O2 2.0825(12) . ?
Mg2 N7 2.1634(15) . ?
Mg2 N8 2.1648(15) . ?
Mg2 C141 2.238(2) . ?
Mg2 C148 2.2454(18) . ?
O1 C25 1.3916(19) . ?
O1 C37 1.393(2) . ?
O2 C90 1.390(2) . ?
O2 C102 1.3915(19) . ?
N1 C26 1.372(2) . ?
N1 C1 1.424(2) . ?
N2 C36 1.368(2) . ?
N2 C46 1.424(2) . ?
N3 C61 1.354(2) . ?
N3 C64 1.392(2) . ?
N3 C62 1.451(2) . ?
N4 C61 1.352(2) . ?
N4 C65 1.392(2) . ?
N4 C67 1.458(2) . ?
N5 C68 1.350(2) . ?
N5 C72 1.396(3) . ?
N5 C74 1.454(3) . ?
N6 C68 1.360(2) . ?
N6 C71 1.385(3) . ?
N6 C69 1.457(3) . ?
N7 C91 1.368(2) . ?
N7 C75 1.422(2) . ?
N8 C101 1.370(2) . ?
N8 C111 1.423(2) . ?
N9 C141 1.353(3) . ?
N9 C144 1.405(4) . ?
N9 C142 1.449(4) . ?
N10 C141 1.360(3) . ?
N10 C145 1.385(3) . ?
N10 C147 1.450(4) . ?
N11 C148 1.352(2) . ?
N11 C151 1.390(2) . ?
N11 C149 1.458(3) . ?
N12 C148 1.354(2) . ?
N12 C152 1.396(3) . ?
N12 C154 1.449(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.429(3) . ?
C2 C3 1.406(3) . ?
C2 C7 1.519(3) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(3) . ?
C4 C13 1.523(3) . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C19 1.510(3) . ?
C7 C8 1.531(3) . ?
C7 C12 1.536(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.511(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.510(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(4) . ?
C10 H10T 0.9900 . ?
C10 H10U 0.9900 . ?
C11 C12 1.524(4) . ?
C11 H11G 0.9900 . ?
C11 H11H 0.9900 . ?
C12 H12Q 0.9900 . ?
C12 H12R 0.9900 . ?
C13 C14 1.496(4) . ?
C13 C18 1.560(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.535(3) . ?
C14 H14R 0.9900 . ?
C14 H14S 0.9900 . ?
C15 C16 1.493(4) . ?
C15 H15J 0.9900 . ?
C15 H15K 0.9900 . ?
C16 C17 1.492(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.537(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.530(3) . ?
C19 C20 1.546(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.521(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.524(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.377(2) . ?
C25 C26 1.415(2) . ?
C26 C27 1.404(2) . ?
C27 C28 1.404(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 C45 1.532(6) . ?
C28 C39 1.552(6) . ?
C29 C30 1.408(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.523(3) . ?
C31 C32 1.527(3) . ?
C31 C40 1.538(3) . ?
C31 C41 1.542(3) . ?
C32 C37 1.380(2) . ?
C32 C33 1.402(3) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(3) . ?
C34 C43 1.520(3) . ?
C35 C36 1.410(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.414(2) . ?
C38 C39 1.500(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.525(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.517(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.418(2) . ?
C46 C47 1.421(2) . ?
C47 C48 1.396(2) . ?
C47 C52 1.526(2) . ?
C48 C49 1.391(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(3) . ?
C49 C55 1.519(3) . ?
C50 C51 1.393(3) . ?
C50 H50 0.9500 . ?
C51 C58 1.515(3) . ?
C52 C54 1.528(3) . ?
C52 C53 1.533(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.519(4) . ?
C55 C57 1.524(4) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.525(3) . ?
C58 C60 1.529(3) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.493(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.347(3) . ?
C65 C66 1.491(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.490(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.347(4) . ?
C72 C73 1.490(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C80 1.411(3) . ?
C75 C76 1.423(3) . ?
C76 C77 1.394(3) . ?
C76 C81 1.525(3) . ?
C77 C78 1.383(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.383(4) . ?
C78 C84 1.526(3) . ?
C79 C80 1.400(3) . ?
C79 H79 0.9500 . ?
C80 C87 1.511(3) . ?
C81 C83 1.527(3) . ?
C81 C82 1.531(3) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.486(5) . ?
C84 C86 1.490(5) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.525(4) . ?
C87 C89 1.528(3) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C95 1.377(2) . ?
C90 C91 1.415(2) . ?
C91 C92 1.404(3) . ?
C92 C93 1.393(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.388(3) . ?
C93 C104 1.531(7) . ?
C93 C110 1.539(4) . ?
C94 C95 1.409(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.530(3) . ?
C96 C97 1.523(3) . ?
C96 C105 1.532(3) . ?
C96 C106 1.549(3) . ?
C97 C102 1.376(2) . ?
C97 C98 1.408(3) . ?
C98 C99 1.390(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.397(3) . ?
C99 C108 1.535(3) . ?
C100 C101 1.409(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.418(2) . ?
C103 C104 1.486(9) . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C103 H10P 0.9800 . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 C108 1.472(4) . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C108 H10D 0.9900 . ?
C108 H10E 0.9900 . ?
C109 C110 1.531(6) . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C110 H11E 0.9900 . ?
C110 H11F 0.9900 . ?
C111 C112 1.412(3) . ?
C111 C116 1.420(3) . ?
C112 C113 1.403(3) . ?
C112 C117 1.515(3) . ?
C113 C114 1.394(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.372(4) . ?
C114 C123 1.529(3) . ?
C114 C135 1.542(4) . ?
C115 C116 1.391(3) . ?
C115 H115 0.9500 . ?
C116 C129 1.509(3) . ?
C117 C118 1.521(3) . ?
C117 C122 1.523(3) . ?
C117 H117 1.0000 . ?
C118 C119 1.530(4) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C119 C120 1.509(5) . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
C120 C121 1.502(4) . ?
C120 H12E 0.9900 . ?
C120 H12F 0.9900 . ?
C121 C122 1.520(4) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.515(5) . ?
C123 C128 1.549(5) . ?
C123 H123 1.0000 . ?
C124 C125 1.532(4) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 C126 1.513(6) . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 C127 1.518(6) . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
C127 C128 1.540(6) . ?
C127 H12M 0.9900 . ?
C127 H12N 0.9900 . ?
C128 H12O 0.9900 . ?
C128 H12P 0.9900 . ?
C129 C134 1.523(4) . ?
C129 C130 1.544(3) . ?
C129 H129 1.0000 . ?
C130 C131 1.516(5) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 C132 1.498(6) . ?
C131 H13I 0.9900 . ?
C131 H13J 0.9900 . ?
C132 C133 1.528(5) . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C133 C134 1.525(4) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C135 C136 1.488(9) . ?
C135 C140 1.522(10) . ?
C135 H135 1.0000 . ?
C136 C137 1.536(9) . ?
C136 H13K 0.9900 . ?
C136 H13L 0.9900 . ?
C137 C138 1.518(11) . ?
C137 H13M 0.9900 . ?
C137 H13N 0.9900 . ?
C138 C139 1.506(10) . ?
C138 H13Q 0.9900 . ?
C138 H13R 0.9900 . ?
C139 C140 1.531(10) . ?
C139 H13O 0.9900 . ?
C139 H13P 0.9900 . ?
C140 H14P 0.9900 . ?
C140 H14Q 0.9900 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C144 1.509(4) . ?
C143 H14M 0.9800 . ?
C143 H14N 0.9800 . ?
C143 H14O 0.9800 . ?
C144 C145 1.327(5) . ?
C145 C146 1.485(4) . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C149 H14A 0.9800 . ?
C149 H14B 0.9800 . ?
C149 H14C 0.9800 . ?
C150 C151 1.495(3) . ?
C150 H15G 0.9800 . ?
C150 H15H 0.9800 . ?
C150 H15I 0.9800 . ?
C151 C152 1.342(3) . ?
C152 C153 1.496(3) . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 C156 1.486(5) . ?
C155 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C156 C157 1.384(5) . ?
C156 C161 1.399(4) . ?
C157 C158 1.355(5) . ?
C157 H157 0.9500 . ?
C158 C159 1.401(5) . ?
C158 H158 0.9500 . ?
C159 C160 1.368(5) . ?
C159 H159 0.9500 . ?
C160 C161 1.385(5) . ?
C160 H160 0.9500 . ?
C161 H161 0.9500 . ?
C162 C163 1.520(5) . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C163 C168 1.388(4) . ?
C163 C164 1.389(4) . ?
C164 C165 1.379(4) . ?
C164 H164 0.9500 . ?
C165 C166 1.379(4) . ?
C165 H165 0.9500 . ?
C166 C167 1.373(5) . ?
C166 H166 0.9500 . ?
C167 C168 1.376(5) . ?
C167 H167 0.9500 . ?
C168 H168 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N2 74.23(5) . . ?
O1 Mg1 N1 74.14(5) . . ?
N2 Mg1 N1 148.27(6) . . ?
O1 Mg1 C61 117.94(6) . . ?
N2 Mg1 C61 102.45(6) . . ?
N1 Mg1 C61 94.47(6) . . ?
O1 Mg1 C68 120.41(6) . . ?
N2 Mg1 C68 92.11(6) . . ?
N1 Mg1 C68 101.65(6) . . ?
C61 Mg1 C68 121.64(7) . . ?
O2 Mg2 N7 73.99(5) . . ?
O2 Mg2 N8 74.44(5) . . ?
N7 Mg2 N8 148.43(6) . . ?
O2 Mg2 C141 117.31(7) . . ?
N7 Mg2 C141 93.73(6) . . ?
N8 Mg2 C141 100.64(7) . . ?
O2 Mg2 C148 120.02(6) . . ?
N7 Mg2 C148 100.73(6) . . ?
N8 Mg2 C148 94.94(6) . . ?
C141 Mg2 C148 122.67(8) . . ?
C25 O1 C37 119.59(13) . . ?
C25 O1 Mg1 120.47(10) . . ?
C37 O1 Mg1 119.92(10) . . ?
C90 O2 C102 119.58(13) . . ?
C90 O2 Mg2 119.94(10) . . ?
C102 O2 Mg2 120.31(10) . . ?
C26 N1 C1 116.11(14) . . ?
C26 N1 Mg1 114.90(11) . . ?
C1 N1 Mg1 125.91(11) . . ?
C36 N2 C46 117.49(14) . . ?
C36 N2 Mg1 115.32(11) . . ?
C46 N2 Mg1 126.36(11) . . ?
C61 N3 C64 112.27(15) . . ?
C61 N3 C62 123.82(16) . . ?
C64 N3 C62 123.91(16) . . ?
C61 N4 C65 112.31(15) . . ?
C61 N4 C67 123.88(15) . . ?
C65 N4 C67 123.76(16) . . ?
C68 N5 C72 111.91(18) . . ?
C68 N5 C74 123.52(18) . . ?
C72 N5 C74 124.48(19) . . ?
C68 N6 C71 112.68(18) . . ?
C68 N6 C69 122.85(16) . . ?
C71 N6 C69 124.34(18) . . ?
C91 N7 C75 117.24(14) . . ?
C91 N7 Mg2 115.22(11) . . ?
C75 N7 Mg2 126.29(11) . . ?
C101 N8 C111 116.64(14) . . ?
C101 N8 Mg2 115.11(11) . . ?
C111 N8 Mg2 126.01(11) . . ?
C141 N9 C144 110.6(2) . . ?
C141 N9 C142 123.4(2) . . ?
C144 N9 C142 126.0(2) . . ?
C141 N10 C145 112.6(2) . . ?
C141 N10 C147 123.55(18) . . ?
C145 N10 C147 123.7(2) . . ?
C148 N11 C151 112.75(17) . . ?
C148 N11 C149 124.15(16) . . ?
C151 N11 C149 122.98(18) . . ?
C148 N12 C152 111.91(18) . . ?
C148 N12 C154 123.99(18) . . ?
C152 N12 C154 124.09(18) . . ?
C2 C1 N1 120.57(18) . . ?
C2 C1 C6 118.35(17) . . ?
N1 C1 C6 120.96(17) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C7 120.53(19) . . ?
C1 C2 C7 120.70(17) . . ?
C4 C3 C2 123.0(2) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C4 C3 117.45(19) . . ?
C5 C4 C13 119.5(2) . . ?
C3 C4 C13 123.1(2) . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C19 117.2(2) . . ?
C1 C6 C19 123.03(17) . . ?
C2 C7 C8 113.45(18) . . ?
C2 C7 C12 110.86(18) . . ?
C8 C7 C12 109.96(18) . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C12 C7 H7 107.4 . . ?
C9 C8 C7 112.0(2) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 111.4(2) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 110.7(2) . . ?
C9 C10 H10T 109.5 . . ?
C11 C10 H10T 109.5 . . ?
C9 C10 H10U 109.5 . . ?
C11 C10 H10U 109.5 . . ?
H10T C10 H10U 108.1 . . ?
C12 C11 C10 110.9(2) . . ?
C12 C11 H11G 109.5 . . ?
C10 C11 H11G 109.5 . . ?
C12 C11 H11H 109.5 . . ?
C10 C11 H11H 109.5 . . ?
H11G C11 H11H 108.0 . . ?
C11 C12 C7 112.2(2) . . ?
C11 C12 H12Q 109.2 . . ?
C7 C12 H12Q 109.2 . . ?
C11 C12 H12R 109.2 . . ?
C7 C12 H12R 109.2 . . ?
H12Q C12 H12R 107.9 . . ?
C14 C13 C4 114.4(2) . . ?
C14 C13 C18 109.7(2) . . ?
C4 C13 C18 110.26(19) . . ?
C14 C13 H13 107.4 . . ?
C4 C13 H13 107.4 . . ?
C18 C13 H13 107.4 . . ?
C13 C14 C15 112.1(3) . . ?
C13 C14 H14R 109.2 . . ?
C15 C14 H14R 109.2 . . ?
C13 C14 H14S 109.2 . . ?
C15 C14 H14S 109.2 . . ?
H14R C14 H14S 107.9 . . ?
C16 C15 C14 111.2(2) . . ?
C16 C15 H15J 109.4 . . ?
C14 C15 H15J 109.4 . . ?
C16 C15 H15K 109.4 . . ?
C14 C15 H15K 109.4 . . ?
H15J C15 H15K 108.0 . . ?
C17 C16 C15 111.7(3) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 112.6(3) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C13 111.1(2) . . ?
C17 C18 H18A 109.4 . . ?
C13 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C13 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C6 C19 C24 114.70(18) . . ?
C6 C19 C20 112.04(19) . . ?
C24 C19 C20 107.51(18) . . ?
C6 C19 H19 107.4 . . ?
C24 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C21 C20 C19 111.7(2) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 111.9(2) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 111.5(2) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.4(2) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 111.3(2) . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C19 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C30 C25 O1 122.60(16) . . ?
C30 C25 C26 125.16(16) . . ?
O1 C25 C26 112.09(14) . . ?
N1 C26 C27 127.55(16) . . ?
N1 C26 C25 117.36(15) . . ?
C27 C26 C25 115.08(15) . . ?
C26 C27 C28 121.58(18) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 119.88(18) . . ?
C29 C28 C45 118.8(4) . . ?
C27 C28 C45 120.1(4) . . ?
C29 C28 C39 121.9(3) . . ?
C27 C28 C39 117.3(4) . . ?
C28 C29 C30 121.39(17) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 116.56(17) . . ?
C25 C30 C31 121.64(16) . . ?
C29 C30 C31 121.60(16) . . ?
C30 C31 C32 111.52(14) . . ?
C30 C31 C40 108.48(17) . . ?
C32 C31 C40 108.29(17) . . ?
C30 C31 C41 109.36(17) . . ?
C32 C31 C41 109.12(16) . . ?
C40 C31 C41 110.07(18) . . ?
C37 C32 C33 116.53(17) . . ?
C37 C32 C31 121.70(16) . . ?
C33 C32 C31 121.77(16) . . ?
C34 C33 C32 121.40(18) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.96(18) . . ?
C33 C34 C43 120.27(19) . . ?
C35 C34 C43 119.8(2) . . ?
C34 C35 C36 121.51(18) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
N2 C36 C35 127.98(17) . . ?
N2 C36 C37 116.96(15) . . ?
C35 C36 C37 115.05(16) . . ?
C32 C37 O1 122.37(16) . . ?
C32 C37 C36 125.28(16) . . ?
O1 C37 C36 112.33(14) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38 C39 C28 112.3(5) . . ?
C38 C39 H39A 109.2 . . ?
C28 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C28 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C43 C42 112.4(2) . . ?
C34 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C34 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C44 C45 C28 106.1(4) . . ?
C44 C45 H45A 110.5 . . ?
C28 C45 H45A 110.5 . . ?
C44 C45 H45B 110.5 . . ?
C28 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C51 C46 C47 117.30(15) . . ?
C51 C46 N2 121.01(15) . . ?
C47 C46 N2 121.48(15) . . ?
C48 C47 C46 119.55(16) . . ?
C48 C47 C52 118.39(16) . . ?
C46 C47 C52 122.05(15) . . ?
C49 C48 C47 123.26(17) . . ?
C49 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C50 C49 C48 116.76(17) . . ?
C50 C49 C55 122.19(17) . . ?
C48 C49 C55 121.05(17) . . ?
C49 C50 C51 122.31(17) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
C50 C51 C46 120.74(16) . . ?
C50 C51 C58 119.23(16) . . ?
C46 C51 C58 120.02(16) . . ?
C47 C52 C54 112.35(16) . . ?
C47 C52 C53 111.72(15) . . ?
C54 C52 C53 108.89(16) . . ?
C47 C52 H52 107.9 . . ?
C54 C52 H52 107.9 . . ?
C53 C52 H52 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C49 111.4(2) . . ?
C56 C55 C57 111.0(2) . . ?
C49 C55 C57 112.53(18) . . ?
C56 C55 H55 107.2 . . ?
C49 C55 H55 107.2 . . ?
C57 C55 H55 107.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C58 C59 113.89(18) . . ?
C51 C58 C60 110.64(17) . . ?
C59 C58 C60 110.13(18) . . ?
C51 C58 H58 107.3 . . ?
C59 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 N3 103.16(15) . . ?
N4 C61 Mg1 125.40(12) . . ?
N3 C61 Mg1 131.09(13) . . ?
N3 C62 H62A 109.5 . . ?
N3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N3 106.12(16) . . ?
C65 C64 C63 131.2(2) . . ?
N3 C64 C63 122.56(19) . . ?
C64 C65 N4 106.14(17) . . ?
C64 C65 C66 131.29(19) . . ?
N4 C65 C66 122.45(19) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N4 C67 H67A 109.5 . . ?
N4 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N4 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 N6 103.07(16) . . ?
N5 C68 Mg1 136.11(14) . . ?
N6 C68 Mg1 120.49(13) . . ?
N6 C69 H69A 109.5 . . ?
N6 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N6 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N6 105.74(19) . . ?
C72 C71 C70 130.4(2) . . ?
N6 C71 C70 123.8(2) . . ?
C71 C72 N5 106.59(18) . . ?
C71 C72 C73 130.7(2) . . ?
N5 C72 C73 122.6(2) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N5 C74 H74A 109.5 . . ?
N5 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N5 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C80 C75 N7 120.97(16) . . ?
C80 C75 C76 118.29(16) . . ?
N7 C75 C76 120.51(16) . . ?
C77 C76 C75 119.20(18) . . ?
C77 C76 C81 118.74(18) . . ?
C75 C76 C81 122.06(16) . . ?
C78 C77 C76 122.7(2) . . ?
C78 C77 H77 118.6 . . ?
C76 C77 H77 118.6 . . ?
C77 C78 C79 117.72(19) . . ?
C77 C78 C84 119.8(2) . . ?
C79 C78 C84 122.4(2) . . ?
C78 C79 C80 122.2(2) . . ?
C78 C79 H79 118.9 . . ?
C80 C79 H79 118.9 . . ?
C79 C80 C75 119.70(19) . . ?
C79 C80 C87 119.73(19) . . ?
C75 C80 C87 120.56(17) . . ?
C76 C81 C83 112.22(16) . . ?
C76 C81 C82 113.64(18) . . ?
C83 C81 C82 108.31(17) . . ?
C76 C81 H81 107.5 . . ?
C83 C81 H81 107.5 . . ?
C82 C81 H81 107.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C86 116.2(3) . . ?
C85 C84 C78 111.5(3) . . ?
C86 C84 C78 113.0(2) . . ?
C85 C84 H84 105.0 . . ?
C86 C84 H84 105.0 . . ?
C78 C84 H84 105.0 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C80 C87 C88 111.1(2) . . ?
C80 C87 C89 112.9(2) . . ?
C88 C87 C89 110.6(2) . . ?
C80 C87 H87 107.3 . . ?
C88 C87 H87 107.3 . . ?
C89 C87 H87 107.3 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C95 C90 O2 122.63(16) . . ?
C95 C90 C91 125.07(16) . . ?
O2 C90 C91 112.19(14) . . ?
N7 C91 C92 128.08(16) . . ?
N7 C91 C90 116.67(15) . . ?
C92 C91 C90 115.24(16) . . ?
C93 C92 C91 121.81(18) . . ?
C93 C92 H92 119.1 . . ?
C91 C92 H92 119.1 . . ?
C94 C93 C92 119.63(18) . . ?
C94 C93 C104 116.8(5) . . ?
C92 C93 C104 121.1(4) . . ?
C94 C93 C110 121.9(2) . . ?
C92 C93 C110 118.2(2) . . ?
C93 C94 C95 121.47(18) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 H94 119.3 . . ?
C90 C95 C94 116.32(17) . . ?
C90 C95 C96 121.11(16) . . ?
C94 C95 C96 122.31(16) . . ?
C97 C96 C95 111.60(14) . . ?
C97 C96 C105 108.45(18) . . ?
C95 C96 C105 111.00(18) . . ?
C97 C96 C106 108.41(18) . . ?
C95 C96 C106 107.35(17) . . ?
C105 C96 C106 110.0(2) . . ?
C102 C97 C98 116.28(17) . . ?
C102 C97 C96 121.59(16) . . ?
C98 C97 C96 122.13(16) . . ?
C99 C98 C97 121.38(17) . . ?
C99 C98 H98 119.3 . . ?
C97 C98 H98 119.3 . . ?
C98 C99 C100 119.96(18) . . ?
C98 C99 C108 121.21(19) . . ?
C100 C99 C108 118.8(2) . . ?
C99 C100 C101 121.45(19) . . ?
C99 C100 H100 119.3 . . ?
C101 C100 H100 119.3 . . ?
N8 C101 C100 127.60(17) . . ?
N8 C101 C102 117.31(15) . . ?
C100 C101 C102 115.08(16) . . ?
C97 C102 O2 122.56(15) . . ?
C97 C102 C101 125.45(16) . . ?
O2 C102 C101 111.96(14) . . ?
C104 C103 H10N 109.5 . . ?
C104 C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C104 C103 H10P 109.5 . . ?
H10N C103 H10P 109.5 . . ?
H10O C103 H10P 109.5 . . ?
C103 C104 C93 111.9(7) . . ?
C103 C104 H10F 109.2 . . ?
C93 C104 H10F 109.2 . . ?
C103 C104 H10G 109.2 . . ?
C93 C104 H10G 109.2 . . ?
H10F C104 H10G 107.9 . . ?
C96 C105 H10H 109.5 . . ?
C96 C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C96 C105 H10J 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C96 C106 H10A 109.5 . . ?
C96 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C96 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C108 C107 H10K 109.5 . . ?
C108 C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C108 C107 H10M 109.5 . . ?
H10K C107 H10M 109.5 . . ?
H10L C107 H10M 109.5 . . ?
C107 C108 C99 113.7(3) . . ?
C107 C108 H10D 108.8 . . ?
C99 C108 H10D 108.8 . . ?
C107 C108 H10E 108.8 . . ?
C99 C108 H10E 108.8 . . ?
H10D C108 H10E 107.7 . . ?
C110 C109 H10Q 109.5 . . ?
C110 C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
C110 C109 H10S 109.5 . . ?
H10Q C109 H10S 109.5 . . ?
H10R C109 H10S 109.5 . . ?
C109 C110 C93 110.1(4) . . ?
C109 C110 H11E 109.6 . . ?
C93 C110 H11E 109.6 . . ?
C109 C110 H11F 109.6 . . ?
C93 C110 H11F 109.6 . . ?
H11E C110 H11F 108.1 . . ?
C112 C111 C116 117.97(17) . . ?
C112 C111 N8 121.23(18) . . ?
C116 C111 N8 120.68(18) . . ?
C113 C112 C111 119.2(2) . . ?
C113 C112 C117 119.09(19) . . ?
C111 C112 C117 121.59(16) . . ?
C114 C113 C112 122.9(2) . . ?
C114 C113 H113 118.6 . . ?
C112 C113 H113 118.6 . . ?
C115 C114 C113 116.91(19) . . ?
C115 C114 C123 116.2(3) . . ?
C113 C114 C123 126.6(3) . . ?
C115 C114 C135 129.4(4) . . ?
C113 C114 C135 110.6(4) . . ?
C114 C115 C116 123.1(2) . . ?
C114 C115 H115 118.4 . . ?
C116 C115 H115 118.4 . . ?
C115 C116 C111 119.8(2) . . ?
C115 C116 C129 117.5(2) . . ?
C111 C116 C129 122.57(17) . . ?
C112 C117 C118 110.42(19) . . ?
C112 C117 C122 112.76(18) . . ?
C118 C117 C122 110.7(2) . . ?
C112 C117 H117 107.6 . . ?
C118 C117 H117 107.6 . . ?
C122 C117 H117 107.6 . . ?
C117 C118 C119 112.3(2) . . ?
C117 C118 H11A 109.2 . . ?
C119 C118 H11A 109.2 . . ?
C117 C118 H11B 109.2 . . ?
C119 C118 H11B 109.2 . . ?
H11A C118 H11B 107.9 . . ?
C120 C119 C118 112.0(3) . . ?
C120 C119 H11C 109.2 . . ?
C118 C119 H11C 109.2 . . ?
C120 C119 H11D 109.2 . . ?
C118 C119 H11D 109.2 . . ?
H11C C119 H11D 107.9 . . ?
C121 C120 C119 110.6(2) . . ?
C121 C120 H12E 109.5 . . ?
C119 C120 H12E 109.5 . . ?
C121 C120 H12F 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12E C120 H12F 108.1 . . ?
C120 C121 C122 110.8(3) . . ?
C120 C121 H12C 109.5 . . ?
C122 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
C122 C121 H12D 109.5 . . ?
H12C C121 H12D 108.1 . . ?
C121 C122 C117 113.0(2) . . ?
C121 C122 H12A 109.0 . . ?
C117 C122 H12A 109.0 . . ?
C121 C122 H12B 109.0 . . ?
C117 C122 H12B 109.0 . . ?
H12A C122 H12B 107.8 . . ?
C124 C123 C114 112.6(3) . . ?
C124 C123 C128 108.1(4) . . ?
C114 C123 C128 107.7(3) . . ?
C124 C123 H123 109.5 . . ?
C114 C123 H123 109.5 . . ?
C128 C123 H123 109.5 . . ?
C123 C124 C125 111.6(3) . . ?
C123 C124 H12G 109.3 . . ?
C125 C124 H12G 109.3 . . ?
C123 C124 H12H 109.3 . . ?
C125 C124 H12H 109.3 . . ?
H12G C124 H12H 108.0 . . ?
C126 C125 C124 109.9(3) . . ?
C126 C125 H12I 109.7 . . ?
C124 C125 H12I 109.7 . . ?
C126 C125 H12J 109.7 . . ?
C124 C125 H12J 109.7 . . ?
H12I C125 H12J 108.2 . . ?
C125 C126 C127 111.8(3) . . ?
C125 C126 H12K 109.3 . . ?
C127 C126 H12K 109.3 . . ?
C125 C126 H12L 109.3 . . ?
C127 C126 H12L 109.3 . . ?
H12K C126 H12L 107.9 . . ?
C126 C127 C128 110.9(4) . . ?
C126 C127 H12M 109.5 . . ?
C128 C127 H12M 109.5 . . ?
C126 C127 H12N 109.5 . . ?
C128 C127 H12N 109.5 . . ?
H12M C127 H12N 108.0 . . ?
C127 C128 C123 111.3(3) . . ?
C127 C128 H12O 109.4 . . ?
C123 C128 H12O 109.4 . . ?
C127 C128 H12P 109.4 . . ?
C123 C128 H12P 109.4 . . ?
H12O C128 H12P 108.0 . . ?
C116 C129 C134 114.42(19) . . ?
C116 C129 C130 111.1(2) . . ?
C134 C129 C130 108.3(2) . . ?
C116 C129 H129 107.6 . . ?
C134 C129 H129 107.6 . . ?
C130 C129 H129 107.6 . . ?
C131 C130 C129 111.3(3) . . ?
C131 C130 H13C 109.4 . . ?
C129 C130 H13C 109.4 . . ?
C131 C130 H13D 109.4 . . ?
C129 C130 H13D 109.4 . . ?
H13C C130 H13D 108.0 . . ?
C132 C131 C130 111.7(3) . . ?
C132 C131 H13I 109.3 . . ?
C130 C131 H13I 109.3 . . ?
C132 C131 H13J 109.3 . . ?
C130 C131 H13J 109.3 . . ?
H13I C131 H13J 107.9 . . ?
C131 C132 C133 112.4(3) . . ?
C131 C132 H13G 109.1 . . ?
C133 C132 H13G 109.1 . . ?
C131 C132 H13H 109.1 . . ?
C133 C132 H13H 109.1 . . ?
H13G C132 H13H 107.9 . . ?
C134 C133 C132 110.9(3) . . ?
C134 C133 H13E 109.5 . . ?
C132 C133 H13E 109.5 . . ?
C134 C133 H13F 109.5 . . ?
C132 C133 H13F 109.5 . . ?
H13E C133 H13F 108.0 . . ?
C129 C134 C133 111.1(2) . . ?
C129 C134 H13A 109.4 . . ?
C133 C134 H13A 109.4 . . ?
C129 C134 H13B 109.4 . . ?
C133 C134 H13B 109.4 . . ?
H13A C134 H13B 108.0 . . ?
C136 C135 C140 115.4(8) . . ?
C136 C135 C114 106.8(6) . . ?
C140 C135 C114 119.9(7) . . ?
C136 C135 H135 104.3 . . ?
C140 C135 H135 104.3 . . ?
C114 C135 H135 104.3 . . ?
C135 C136 C137 112.9(7) . . ?
C135 C136 H13K 109.0 . . ?
C137 C136 H13K 109.0 . . ?
C135 C136 H13L 109.0 . . ?
C137 C136 H13L 109.0 . . ?
H13K C136 H13L 107.8 . . ?
C138 C137 C136 112.1(9) . . ?
C138 C137 H13M 109.2 . . ?
C136 C137 H13M 109.2 . . ?
C138 C137 H13N 109.2 . . ?
C136 C137 H13N 109.2 . . ?
H13M C137 H13N 107.9 . . ?
C139 C138 C137 110.5(9) . . ?
C139 C138 H13Q 109.5 . . ?
C137 C138 H13Q 109.5 . . ?
C139 C138 H13R 109.5 . . ?
C137 C138 H13R 109.5 . . ?
H13Q C138 H13R 108.1 . . ?
C138 C139 C140 111.5(9) . . ?
C138 C139 H13O 109.3 . . ?
C140 C139 H13O 109.3 . . ?
C138 C139 H13P 109.3 . . ?
C140 C139 H13P 109.3 . . ?
H13O C139 H13P 108.0 . . ?
C135 C140 C139 113.4(9) . . ?
C135 C140 H14P 108.9 . . ?
C139 C140 H14P 108.9 . . ?
C135 C140 H14Q 108.9 . . ?
C139 C140 H14Q 108.9 . . ?
H14P C140 H14Q 107.7 . . ?
N9 C141 N10 103.39(19) . . ?
N9 C141 Mg2 133.49(17) . . ?
N10 C141 Mg2 122.82(15) . . ?
N9 C142 H14G 109.5 . . ?
N9 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
N9 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C144 C143 H14M 109.5 . . ?
C144 C143 H14N 109.5 . . ?
H14M C143 H14N 109.5 . . ?
C144 C143 H14O 109.5 . . ?
H14M C143 H14O 109.5 . . ?
H14N C143 H14O 109.5 . . ?
C145 C144 N9 107.7(2) . . ?
C145 C144 C143 131.5(3) . . ?
N9 C144 C143 120.7(4) . . ?
C144 C145 N10 105.7(2) . . ?
C144 C145 C146 130.6(3) . . ?
N10 C145 C146 123.7(3) . . ?
C145 C146 H14J 109.5 . . ?
C145 C146 H14K 109.5 . . ?
H14J C146 H14K 109.5 . . ?
C145 C146 H14L 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
N10 C147 H14D 109.5 . . ?
N10 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
N10 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
N11 C148 N12 103.00(16) . . ?
N11 C148 Mg2 125.58(13) . . ?
N12 C148 Mg2 131.10(14) . . ?
N11 C149 H14A 109.5 . . ?
N11 C149 H14B 109.5 . . ?
H14A C149 H14B 109.5 . . ?
N11 C149 H14C 109.5 . . ?
H14A C149 H14C 109.5 . . ?
H14B C149 H14C 109.5 . . ?
C151 C150 H15G 109.5 . . ?
C151 C150 H15H 109.5 . . ?
H15G C150 H15H 109.5 . . ?
C151 C150 H15I 109.5 . . ?
H15G C150 H15I 109.5 . . ?
H15H C150 H15I 109.5 . . ?
C152 C151 N11 105.81(19) . . ?
C152 C151 C150 131.8(2) . . ?
N11 C151 C150 122.3(2) . . ?
C151 C152 N12 106.52(17) . . ?
C151 C152 C153 131.2(2) . . ?
N12 C152 C153 122.1(2) . . ?
C152 C153 H15D 109.5 . . ?
C152 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C152 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
N12 C154 H15A 109.5 . . ?
N12 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
N12 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C156 C155 H15L 109.5 . . ?
C156 C155 H15M 109.5 . . ?
H15L C155 H15M 109.5 . . ?
C156 C155 H15N 109.5 . . ?
H15L C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C157 C156 C161 118.1(4) . . ?
C157 C156 C155 121.0(3) . . ?
C161 C156 C155 120.9(3) . . ?
C158 C157 C156 121.8(3) . . ?
C158 C157 H157 119.1 . . ?
C156 C157 H157 119.1 . . ?
C157 C158 C159 120.4(3) . . ?
C157 C158 H158 119.8 . . ?
C159 C158 H158 119.8 . . ?
C160 C159 C158 118.6(4) . . ?
C160 C159 H159 120.7 . . ?
C158 C159 H159 120.7 . . ?
C159 C160 C161 121.2(3) . . ?
C159 C160 H160 119.4 . . ?
C161 C160 H160 119.4 . . ?
C160 C161 C156 119.9(3) . . ?
C160 C161 H161 120.0 . . ?
C156 C161 H161 120.0 . . ?
C163 C162 H16C 109.5 . . ?
C163 C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C163 C162 H16E 109.5 . . ?
H16C C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C168 C163 C164 117.9(3) . . ?
C168 C163 C162 120.8(3) . . ?
C164 C163 C162 121.3(3) . . ?
C165 C164 C163 121.1(3) . . ?
C165 C164 H164 119.4 . . ?
C163 C164 H164 119.4 . . ?
C164 C165 C166 120.1(3) . . ?
C164 C165 H165 119.9 . . ?
C166 C165 H165 119.9 . . ?
C167 C166 C165 119.3(3) . . ?
C167 C166 H166 120.3 . . ?
C165 C166 H166 120.3 . . ?
C166 C167 C168 120.7(3) . . ?
C166 C167 H167 119.6 . . ?
C168 C167 H167 119.6 . . ?
C167 C168 C163 120.8(3) . . ?
C167 C168 H168 119.6 . . ?
C163 C168 H168 119.6 . . ?

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
C26 N1 C1 C2 119.61(19) . . . . ?
Mg1 N1 C1 C2 -81.4(2) . . . . ?
C26 N1 C1 C6 -64.4(2) . . . . ?
Mg1 N1 C1 C6 94.65(19) . . . . ?
N1 C1 C2 C3 173.19(17) . . . . ?
C6 C1 C2 C3 -2.9(3) . . . . ?
N1 C1 C2 C7 -10.1(3) . . . . ?
C6 C1 C2 C7 173.75(17) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C7 C2 C3 C4 -175.1(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C13 -179.2(2) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C13 C4 C5 C6 178.9(2) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C19 177.2(2) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
N1 C1 C6 C5 -173.47(18) . . . . ?
C2 C1 C6 C19 -175.33(18) . . . . ?
N1 C1 C6 C19 8.6(3) . . . . ?
C3 C2 C7 C8 -33.3(3) . . . . ?
C1 C2 C7 C8 150.07(18) . . . . ?
C3 C2 C7 C12 91.0(2) . . . . ?
C1 C2 C7 C12 -85.6(2) . . . . ?
C2 C7 C8 C9 178.86(18) . . . . ?
C12 C7 C8 C9 54.1(3) . . . . ?
C7 C8 C9 C10 -56.7(3) . . . . ?
C8 C9 C10 C11 57.0(3) . . . . ?
C9 C10 C11 C12 -56.1(3) . . . . ?
C10 C11 C12 C7 55.1(3) . . . . ?
C2 C7 C12 C11 -179.80(19) . . . . ?
C8 C7 C12 C11 -53.5(3) . . . . ?
C5 C4 C13 C14 154.7(2) . . . . ?
C3 C4 C13 C14 -25.9(3) . . . . ?
C5 C4 C13 C18 -81.0(3) . . . . ?
C3 C4 C13 C18 98.4(3) . . . . ?
C4 C13 C14 C15 -179.8(2) . . . . ?
C18 C13 C14 C15 55.6(3) . . . . ?
C13 C14 C15 C16 -57.4(3) . . . . ?
C14 C15 C16 C17 55.5(4) . . . . ?
C15 C16 C17 C18 -54.5(4) . . . . ?
C16 C17 C18 C13 53.2(4) . . . . ?
C14 C13 C18 C17 -53.3(3) . . . . ?
C4 C13 C18 C17 179.8(2) . . . . ?
C5 C6 C19 C24 53.3(3) . . . . ?
C1 C6 C19 C24 -128.7(2) . . . . ?
C5 C6 C19 C20 -69.6(2) . . . . ?
C1 C6 C19 C20 108.4(2) . . . . ?
C6 C19 C20 C21 -174.50(19) . . . . ?
C24 C19 C20 C21 58.6(2) . . . . ?
C19 C20 C21 C22 -56.2(3) . . . . ?
C20 C21 C22 C23 52.3(3) . . . . ?
C21 C22 C23 C24 -53.0(3) . . . . ?
C22 C23 C24 C19 57.9(3) . . . . ?
C6 C19 C24 C23 175.33(17) . . . . ?
C20 C19 C24 C23 -59.3(2) . . . . ?
C37 O1 C25 C30 -1.2(2) . . . . ?
Mg1 O1 C25 C30 -179.29(13) . . . . ?
C37 O1 C25 C26 -176.87(14) . . . . ?
Mg1 O1 C25 C26 5.00(18) . . . . ?
C1 N1 C26 C27 -27.5(3) . . . . ?
Mg1 N1 C26 C27 171.09(16) . . . . ?
C1 N1 C26 C25 151.49(17) . . . . ?
Mg1 N1 C26 C25 -9.9(2) . . . . ?
C30 C25 C26 N1 -172.02(17) . . . . ?
O1 C25 C26 N1 3.6(2) . . . . ?
C30 C25 C26 C27 7.1(3) . . . . ?
O1 C25 C26 C27 -177.29(15) . . . . ?
N1 C26 C27 C28 175.3(2) . . . . ?
C25 C26 C27 C28 -3.8(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C26 C27 C28 C45 -167.8(3) . . . . ?
C26 C27 C28 C39 168.6(3) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
C45 C28 C29 C30 169.5(3) . . . . ?
C39 C28 C29 C30 -166.6(3) . . . . ?
O1 C25 C30 C29 179.05(16) . . . . ?
C26 C25 C30 C29 -5.8(3) . . . . ?
O1 C25 C30 C31 -6.0(3) . . . . ?
C26 C25 C30 C31 169.09(17) . . . . ?
C28 C29 C30 C25 1.0(3) . . . . ?
C28 C29 C30 C31 -173.91(19) . . . . ?
C25 C30 C31 C32 7.9(2) . . . . ?
C29 C30 C31 C32 -177.41(17) . . . . ?
C25 C30 C31 C40 -111.2(2) . . . . ?
C29 C30 C31 C40 63.4(2) . . . . ?
C25 C30 C31 C41 128.71(19) . . . . ?
C29 C30 C31 C41 -56.6(2) . . . . ?
C30 C31 C32 C37 -3.5(2) . . . . ?
C40 C31 C32 C37 115.8(2) . . . . ?
C41 C31 C32 C37 -124.4(2) . . . . ?
C30 C31 C32 C33 176.44(17) . . . . ?
C40 C31 C32 C33 -64.3(2) . . . . ?
C41 C31 C32 C33 55.5(2) . . . . ?
C37 C32 C33 C34 0.4(3) . . . . ?
C31 C32 C33 C34 -179.57(19) . . . . ?
C32 C33 C34 C35 1.9(3) . . . . ?
C32 C33 C34 C43 -179.0(2) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C43 C34 C35 C36 -179.1(2) . . . . ?
C46 N2 C36 C35 -21.8(3) . . . . ?
Mg1 N2 C36 C35 167.94(15) . . . . ?
C46 N2 C36 C37 159.65(15) . . . . ?
Mg1 N2 C36 C37 -10.66(19) . . . . ?
C34 C35 C36 N2 177.50(18) . . . . ?
C34 C35 C36 C37 -3.9(3) . . . . ?
C33 C32 C37 O1 176.93(16) . . . . ?
C31 C32 C37 O1 -3.1(3) . . . . ?
C33 C32 C37 C36 -4.8(3) . . . . ?
C31 C32 C37 C36 175.12(17) . . . . ?
C25 O1 C37 C32 5.8(2) . . . . ?
Mg1 O1 C37 C32 -176.02(13) . . . . ?
C25 O1 C37 C36 -172.61(14) . . . . ?
Mg1 O1 C37 C36 5.53(18) . . . . ?
N2 C36 C37 C32 -174.72(16) . . . . ?
C35 C36 C37 C32 6.5(3) . . . . ?
N2 C36 C37 O1 3.7(2) . . . . ?
C35 C36 C37 O1 -175.10(15) . . . . ?
C29 C28 C39 C38 -115.7(5) . . . . ?
C27 C28 C39 C38 75.5(6) . . . . ?
C33 C34 C43 C42 -70.6(3) . . . . ?
C35 C34 C43 C42 108.5(3) . . . . ?
C29 C28 C45 C44 122.5(6) . . . . ?
C27 C28 C45 C44 -69.9(7) . . . . ?
C36 N2 C46 C51 114.23(19) . . . . ?
Mg1 N2 C46 C51 -76.7(2) . . . . ?
C36 N2 C46 C47 -71.2(2) . . . . ?
Mg1 N2 C46 C47 97.93(18) . . . . ?
C51 C46 C47 C48 2.6(3) . . . . ?
N2 C46 C47 C48 -172.20(16) . . . . ?
C51 C46 C47 C52 -178.67(16) . . . . ?
N2 C46 C47 C52 6.5(3) . . . . ?
C46 C47 C48 C49 -0.4(3) . . . . ?
C52 C47 C48 C49 -179.22(18) . . . . ?
C47 C48 C49 C50 -1.9(3) . . . . ?
C47 C48 C49 C55 179.17(19) . . . . ?
C48 C49 C50 C51 2.0(3) . . . . ?
C55 C49 C50 C51 -179.1(2) . . . . ?
C49 C50 C51 C46 0.2(3) . . . . ?
C49 C50 C51 C58 -178.42(19) . . . . ?
C47 C46 C51 C50 -2.5(3) . . . . ?
N2 C46 C51 C50 172.33(17) . . . . ?
C47 C46 C51 C58 176.10(17) . . . . ?
N2 C46 C51 C58 -9.1(3) . . . . ?
C48 C47 C52 C54 42.9(2) . . . . ?
C46 C47 C52 C54 -135.87(18) . . . . ?
C48 C47 C52 C53 -79.8(2) . . . . ?
C46 C47 C52 C53 101.4(2) . . . . ?
C50 C49 C55 C56 -74.6(3) . . . . ?
C48 C49 C55 C56 104.2(2) . . . . ?
C50 C49 C55 C57 50.8(3) . . . . ?
C48 C49 C55 C57 -130.4(2) . . . . ?
C50 C51 C58 C59 -50.1(3) . . . . ?
C46 C51 C58 C59 131.26(19) . . . . ?
C50 C51 C58 C60 74.6(2) . . . . ?
C46 C51 C58 C60 -104.1(2) . . . . ?
C65 N4 C61 N3 0.3(2) . . . . ?
C67 N4 C61 N3 -177.34(16) . . . . ?
C65 N4 C61 Mg1 174.14(13) . . . . ?
C67 N4 C61 Mg1 -3.5(2) . . . . ?
C64 N3 C61 N4 0.0(2) . . . . ?
C62 N3 C61 N4 -179.76(17) . . . . ?
C64 N3 C61 Mg1 -173.34(14) . . . . ?
C62 N3 C61 Mg1 6.9(3) . . . . ?
C61 N3 C64 C65 -0.3(2) . . . . ?
C62 N3 C64 C65 179.47(18) . . . . ?
C61 N3 C64 C63 177.0(2) . . . . ?
C62 N3 C64 C63 -3.2(3) . . . . ?
N3 C64 C65 N4 0.4(2) . . . . ?
C63 C64 C65 N4 -176.5(2) . . . . ?
N3 C64 C65 C66 176.4(2) . . . . ?
C63 C64 C65 C66 -0.6(4) . . . . ?
C61 N4 C65 C64 -0.5(2) . . . . ?
C67 N4 C65 C64 177.14(18) . . . . ?
C61 N4 C65 C66 -176.85(19) . . . . ?
C67 N4 C65 C66 0.8(3) . . . . ?
C72 N5 C68 N6 -0.1(2) . . . . ?
C74 N5 C68 N6 176.77(18) . . . . ?
C72 N5 C68 Mg1 -173.10(15) . . . . ?
C74 N5 C68 Mg1 3.8(3) . . . . ?
C71 N6 C68 N5 0.6(2) . . . . ?
C69 N6 C68 N5 -175.43(17) . . . . ?
C71 N6 C68 Mg1 175.00(13) . . . . ?
C69 N6 C68 Mg1 -1.1(2) . . . . ?
C68 N6 C71 C72 -0.9(2) . . . . ?
C69 N6 C71 C72 175.07(19) . . . . ?
C68 N6 C71 C70 -179.7(2) . . . . ?
C69 N6 C71 C70 -3.8(3) . . . . ?
N6 C71 C72 N5 0.8(2) . . . . ?
C70 C71 C72 N5 179.5(2) . . . . ?
N6 C71 C72 C73 -176.3(2) . . . . ?
C70 C71 C72 C73 2.4(4) . . . . ?
C68 N5 C72 C71 -0.5(2) . . . . ?
C74 N5 C72 C71 -177.28(19) . . . . ?
C68 N5 C72 C73 176.9(2) . . . . ?
C74 N5 C72 C73 0.1(3) . . . . ?
C91 N7 C75 C80 -111.9(2) . . . . ?
Mg2 N7 C75 C80 81.5(2) . . . . ?
C91 N7 C75 C76 73.8(2) . . . . ?
Mg2 N7 C75 C76 -92.81(18) . . . . ?
C80 C75 C76 C77 -3.5(3) . . . . ?
N7 C75 C76 C77 171.00(17) . . . . ?
C80 C75 C76 C81 177.31(18) . . . . ?
N7 C75 C76 C81 -8.2(3) . . . . ?
C75 C76 C77 C78 1.0(3) . . . . ?
C81 C76 C77 C78 -179.8(2) . . . . ?
C76 C77 C78 C79 1.4(4) . . . . ?
C76 C77 C78 C84 -178.3(2) . . . . ?
C77 C78 C79 C80 -1.3(4) . . . . ?
C84 C78 C79 C80 178.4(3) . . . . ?
C78 C79 C80 C75 -1.2(4) . . . . ?
C78 C79 C80 C87 177.7(2) . . . . ?
N7 C75 C80 C79 -170.87(19) . . . . ?
C76 C75 C80 C79 3.6(3) . . . . ?
N7 C75 C80 C87 10.2(3) . . . . ?
C76 C75 C80 C87 -175.29(19) . . . . ?
C77 C76 C81 C83 85.2(2) . . . . ?
C75 C76 C81 C83 -95.7(2) . . . . ?
C77 C76 C81 C82 -38.2(3) . . . . ?
C75 C76 C81 C82 141.03(19) . . . . ?
C77 C78 C84 C85 -108.6(3) . . . . ?
C79 C78 C84 C85 71.7(4) . . . . ?
C77 C78 C84 C86 118.4(3) . . . . ?
C79 C78 C84 C86 -61.2(4) . . . . ?
C79 C80 C87 C88 -69.9(3) . . . . ?
C75 C80 C87 C88 109.0(2) . . . . ?
C79 C80 C87 C89 55.1(3) . . . . ?
C75 C80 C87 C89 -126.0(2) . . . . ?
C102 O2 C90 C95 0.4(2) . . . . ?
Mg2 O2 C90 C95 175.63(13) . . . . ?
C102 O2 C90 C91 176.76(14) . . . . ?
Mg2 O2 C90 C91 -7.99(18) . . . . ?
C75 N7 C91 C92 25.7(3) . . . . ?
Mg2 N7 C91 C92 -166.28(16) . . . . ?
C75 N7 C91 C90 -155.22(16) . . . . ?
Mg2 N7 C91 C90 12.84(19) . . . . ?
C95 C90 C91 N7 172.66(17) . . . . ?
O2 C90 C91 N7 -3.6(2) . . . . ?
C95 C90 C91 C92 -8.1(3) . . . . ?
O2 C90 C91 C92 175.62(15) . . . . ?
N7 C91 C92 C93 -177.09(19) . . . . ?
C90 C91 C92 C93 3.8(3) . . . . ?
C91 C92 C93 C94 1.3(3) . . . . ?
C91 C92 C93 C104 162.7(5) . . . . ?
C91 C92 C93 C110 -173.0(3) . . . . ?
C92 C93 C94 C95 -2.8(3) . . . . ?
C104 C93 C94 C95 -165.0(5) . . . . ?
C110 C93 C94 C95 171.2(3) . . . . ?
O2 C90 C95 C94 -177.34(17) . . . . ?
C91 C90 C95 C94 6.8(3) . . . . ?
O2 C90 C95 C96 8.4(3) . . . . ?
C91 C90 C95 C96 -167.54(17) . . . . ?
C93 C94 C95 C90 -1.0(3) . . . . ?
C93 C94 C95 C96 173.2(2) . . . . ?
C90 C95 C96 C97 -10.4(3) . . . . ?
C94 C95 C96 C97 175.61(18) . . . . ?
C90 C95 C96 C105 -131.5(2) . . . . ?
C94 C95 C96 C105 54.5(3) . . . . ?
C90 C95 C96 C106 108.2(2) . . . . ?
C94 C95 C96 C106 -65.7(2) . . . . ?
C95 C96 C97 C102 4.9(3) . . . . ?
C105 C96 C97 C102 127.5(2) . . . . ?
C106 C96 C97 C102 -113.1(2) . . . . ?
C95 C96 C97 C98 -175.42(18) . . . . ?
C105 C96 C97 C98 -52.8(3) . . . . ?
C106 C96 C97 C98 66.6(2) . . . . ?
C102 C97 C98 C99 0.2(3) . . . . ?
C96 C97 C98 C99 -179.5(2) . . . . ?
C97 C98 C99 C100 -3.6(4) . . . . ?
C97 C98 C99 C108 176.7(2) . . . . ?
C98 C99 C100 C101 1.5(4) . . . . ?
C108 C99 C100 C101 -178.8(2) . . . . ?
C111 N8 C101 C100 26.9(3) . . . . ?
Mg2 N8 C101 C100 -169.04(18) . . . . ?
C111 N8 C101 C102 -154.52(17) . . . . ?
Mg2 N8 C101 C102 9.6(2) . . . . ?
C99 C100 C101 N8 -177.7(2) . . . . ?
C99 C100 C101 C102 3.6(3) . . . . ?
C98 C97 C102 O2 -176.56(17) . . . . ?
C96 C97 C102 O2 3.1(3) . . . . ?
C98 C97 C102 C101 5.6(3) . . . . ?
C96 C97 C102 C101 -174.74(18) . . . . ?
C90 O2 C102 C97 -6.3(2) . . . . ?
Mg2 O2 C102 C97 178.46(13) . . . . ?
C90 O2 C102 C101 171.83(15) . . . . ?
Mg2 O2 C102 C101 -3.40(19) . . . . ?
N8 C101 C102 C97 173.79(18) . . . . ?
C100 C101 C102 C97 -7.4(3) . . . . ?
N8 C101 C102 O2 -4.3(2) . . . . ?
C100 C101 C102 O2 174.50(17) . . . . ?
C94 C93 C104 C103 -49.5(12) . . . . ?
C92 C93 C104 C103 148.6(9) . . . . ?
C98 C99 C108 C107 98.1(3) . . . . ?
C100 C99 C108 C107 -81.6(3) . . . . ?
C94 C93 C110 C109 54.8(6) . . . . ?
C92 C93 C110 C109 -131.0(5) . . . . ?
C101 N8 C111 C112 -115.6(2) . . . . ?
Mg2 N8 C111 C112 82.3(2) . . . . ?
C101 N8 C111 C116 68.4(2) . . . . ?
Mg2 N8 C111 C116 -93.7(2) . . . . ?
C116 C111 C112 C113 3.4(3) . . . . ?
N8 C111 C112 C113 -172.75(17) . . . . ?
C116 C111 C112 C117 -172.59(17) . . . . ?
N8 C111 C112 C117 11.3(3) . . . . ?
C111 C112 C113 C114 -1.5(3) . . . . ?
C117 C112 C113 C114 174.6(2) . . . . ?
C112 C113 C114 C115 -0.7(4) . . . . ?
C112 C113 C114 C123 -174.5(2) . . . . ?
C112 C113 C114 C135 161.4(4) . . . . ?
C113 C114 C115 C116 0.9(4) . . . . ?
C123 C114 C115 C116 175.4(2) . . . . ?
C135 C114 C115 C116 -157.2(5) . . . . ?
C114 C115 C116 C111 1.0(4) . . . . ?
C114 C115 C116 C129 -176.6(2) . . . . ?
C112 C111 C116 C115 -3.2(3) . . . . ?
N8 C111 C116 C115 172.98(19) . . . . ?
C112 C111 C116 C129 174.28(19) . . . . ?
N8 C111 C116 C129 -9.6(3) . . . . ?
C113 C112 C117 C118 -80.9(2) . . . . ?
C111 C112 C117 C118 95.0(2) . . . . ?
C113 C112 C117 C122 43.5(3) . . . . ?
C111 C112 C117 C122 -140.6(2) . . . . ?
C112 C117 C118 C119 176.4(2) . . . . ?
C122 C117 C118 C119 50.8(3) . . . . ?
C117 C118 C119 C120 -53.8(4) . . . . ?
C118 C119 C120 C121 56.5(4) . . . . ?
C119 C120 C121 C122 -57.0(3) . . . . ?
C120 C121 C122 C117 55.9(3) . . . . ?
C112 C117 C122 C121 -176.6(2) . . . . ?
C118 C117 C122 C121 -52.3(3) . . . . ?
C115 C114 C123 C124 -152.6(3) . . . . ?
C113 C114 C123 C124 21.2(4) . . . . ?
C115 C114 C123 C128 88.3(4) . . . . ?
C113 C114 C123 C128 -97.9(5) . . . . ?
C114 C123 C124 C125 -178.2(3) . . . . ?
C128 C123 C124 C125 -59.4(4) . . . . ?
C123 C124 C125 C126 59.5(5) . . . . ?
C124 C125 C126 C127 -56.1(5) . . . . ?
C125 C126 C127 C128 54.7(5) . . . . ?
C126 C127 C128 C123 -55.4(7) . . . . ?
C124 C123 C128 C127 57.2(6) . . . . ?
C114 C123 C128 C127 179.1(5) . . . . ?
C115 C116 C129 C134 -51.5(3) . . . . ?
C111 C116 C129 C134 131.0(2) . . . . ?
C115 C116 C129 C130 71.6(3) . . . . ?
C111 C116 C129 C130 -105.9(2) . . . . ?
C116 C129 C130 C131 175.1(2) . . . . ?
C134 C129 C130 C131 -58.4(3) . . . . ?
C129 C130 C131 C132 56.1(3) . . . . ?
C130 C131 C132 C133 -53.1(4) . . . . ?
C131 C132 C133 C134 53.2(4) . . . . ?
C116 C129 C134 C133 -176.71(19) . . . . ?
C130 C129 C134 C133 58.8(3) . . . . ?
C132 C133 C134 C129 -56.7(3) . . . . ?
C115 C114 C135 C136 -88.1(7) . . . . ?
C113 C114 C135 C136 112.7(7) . . . . ?
C115 C114 C135 C140 45.6(13) . . . . ?
C113 C114 C135 C140 -113.7(10) . . . . ?
C140 C135 C136 C137 44.2(14) . . . . ?
C114 C135 C136 C137 -179.8(8) . . . . ?
C135 C136 C137 C138 -50.8(14) . . . . ?
C136 C137 C138 C139 57.6(14) . . . . ?
C137 C138 C139 C140 -57.2(16) . . . . ?
C136 C135 C140 C139 -44.3(17) . . . . ?
C114 C135 C140 C139 -174.2(10) . . . . ?
C138 C139 C140 C135 50.4(19) . . . . ?
C144 N9 C141 N10 0.4(2) . . . . ?
C142 N9 C141 N10 -177.1(2) . . . . ?
C144 N9 C141 Mg2 173.88(16) . . . . ?
C142 N9 C141 Mg2 -3.6(3) . . . . ?
C145 N10 C141 N9 -0.2(2) . . . . ?
C147 N10 C141 N9 176.63(19) . . . . ?
C145 N10 C141 Mg2 -174.62(15) . . . . ?
C147 N10 C141 Mg2 2.3(3) . . . . ?
C141 N9 C144 C145 -0.4(3) . . . . ?
C142 N9 C144 C145 177.0(2) . . . . ?
C141 N9 C144 C143 -178.2(3) . . . . ?
C142 N9 C144 C143 -0.8(4) . . . . ?
N9 C144 C145 N10 0.2(3) . . . . ?
C143 C144 C145 N10 177.7(3) . . . . ?
N9 C144 C145 C146 -178.8(3) . . . . ?
C143 C144 C145 C146 -1.4(5) . . . . ?
C141 N10 C145 C144 0.0(3) . . . . ?
C147 N10 C145 C144 -176.9(2) . . . . ?
C141 N10 C145 C146 179.1(2) . . . . ?
C147 N10 C145 C146 2.2(4) . . . . ?
C151 N11 C148 N12 -0.5(2) . . . . ?
C149 N11 C148 N12 175.62(18) . . . . ?
C151 N11 C148 Mg2 -174.66(14) . . . . ?
C149 N11 C148 Mg2 1.5(3) . . . . ?
C152 N12 C148 N11 0.1(2) . . . . ?
C154 N12 C148 N11 -179.12(18) . . . . ?
C152 N12 C148 Mg2 173.84(15) . . . . ?
C154 N12 C148 Mg2 -5.4(3) . . . . ?
C148 N11 C151 C152 0.7(2) . . . . ?
C149 N11 C151 C152 -175.50(19) . . . . ?
C148 N11 C151 C150 177.8(2) . . . . ?
C149 N11 C151 C150 1.6(3) . . . . ?
N11 C151 C152 N12 -0.5(2) . . . . ?
C150 C151 C152 N12 -177.3(3) . . . . ?
N11 C151 C152 C153 175.3(2) . . . . ?
C150 C151 C152 C153 -1.4(5) . . . . ?
C148 N12 C152 C151 0.3(2) . . . . ?
C154 N12 C152 C151 179.52(19) . . . . ?
C148 N12 C152 C153 -176.1(2) . . . . ?
C154 N12 C152 C153 3.2(3) . . . . ?
C161 C156 C157 C158 0.7(4) . . . . ?
C155 C156 C157 C158 -179.5(3) . . . . ?
C156 C157 C158 C159 -0.5(4) . . . . ?
C157 C158 C159 C160 0.3(4) . . . . ?
C158 C159 C160 C161 -0.1(4) . . . . ?
C159 C160 C161 C156 0.2(4) . . . . ?
C157 C156 C161 C160 -0.5(4) . . . . ?
C155 C156 C161 C160 179.7(3) . . . . ?
C168 C163 C164 C165 -1.4(4) . . . . ?
C162 C163 C164 C165 177.4(3) . . . . ?
C163 C164 C165 C166 0.6(4) . . . . ?
C164 C165 C166 C167 0.6(5) . . . . ?
C165 C166 C167 C168 -1.0(5) . . . . ?
C166 C167 C168 C163 0.2(5) . . . . ?
C164 C163 C168 C167 1.0(4) . . . . ?
C162 C163 C168 C167 -177.8(3) . . . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.056



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

data_cj1743
_database_code_depnum_ccdc_archive 'CCDC 2456737'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2025-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H58 N2 O'
_chemical_formula_sum            'C43 H58 N2 O'
_chemical_formula_weight         618.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.99070(10)
_cell_length_b                   17.0201(2)
_cell_length_c                   23.3184(2)
_cell_angle_alpha                103.3550(10)
_cell_angle_beta                 102.2380(10)
_cell_angle_gamma                103.6610(10)
_cell_volume                     3596.71(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50957
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.7400
_cell_measurement_theta_min      3.8950
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.360
_diffrn_reflns_theta_min         3.914
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w\ scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13710
_reflns_number_total             15546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         15546
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+2.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C28-C90
 1.52 with sigma of 0.01
 C90-C89
 1.54 with sigma of 0.01
 C39-C38
 1.54 with sigma of 0.01
 C28-C39
 1.52 with sigma of 0.01
 C87-C88
 1.54 with sigma of 0.01
 C88-C77
 1.52 with sigma of 0.01
 C85-C86
 1.54 with sigma of 0.01
 C86-C77
 1.52 with sigma of 0.01
 C90-C29 = C90-C27
 2.52 with sigma of 0.005
 C39-C29 = C39-C27
 2.52 with sigma of 0.005
 C28-C26
 2.42 with sigma of 0.01
 C28-C30
 2.41 with sigma of 0.01
 C86-C78
 2.52 with sigma of 0.04
 C88-C76
 2.52 with sigma of 0.04
 C88-C78
 2.52 with sigma of 0.04
 C86-C76
 2.52 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C28 \\sim C90 \\sim C89: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C28 \\sim C39 \\sim C38: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C77 \\sim C86 \\sim C85 \\sim C87 \\sim C88: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C85) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C88) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C28, C90, C89
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C86, C85, C87, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C89)=Sof(H33)=Sof(H34)=Sof(H35)=Sof(C90)=Sof(H31)=Sof(H32)=1-FVAR(1)
 Sof(C38)=Sof(H28)=Sof(H29)=Sof(H30)=Sof(C39)=Sof(H26)=Sof(H27)=FVAR(1)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C88)=Sof(H88A)=Sof(H88B)=1-FVAR(2)
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C86)=Sof(H86A)=Sof(H86B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C7(HC), C13(HF), C19(HB), C50(H50), C56(H56), C62(H62)
5.b Secondary CH2 refined with riding coordinates:
 C8(HN,HO), C9(H9,H10), C10(H13,H14), C11(H5,H6), C12(HJ,HK), C14(H15,H16),
 C15(H20,H21), C16(H24,H25), C17(H22,H23), C18(H11,H12), C20(HH,HI), C21(H2,H4),
  C22(HY,HZ), C23(HW,HX), C24(HL,HM), C39(H26,H27), C43(H7,H8), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C63(H63A,
 H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B),
 C82(H82A,H82B), C86(H86A,H86B), C88(H88A,H88B), C90(H31,H32)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H), N3(H3), C3(HE), C5(HA), C27(HV), C29(H1), C33(HG), C35(HD), C46(H46),
 C48(H48), C70(H70), C72(H72), C76(H76), C78(H78)
5.d Idealised Me refined as rotating group:
 C38(H28,H29,H30), C40(HS,HT,HU), C41(HP,HQ,HR), C42(H17,H18,H19), C81(H81A,
 H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C87(H87A,H87B,H87C), C89(H33,H34,H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.21857(11) 0.92358(6) 0.85504(5) 0.0233(2) Uani 1 1 d . . . . .
O2 O 0.42577(13) 0.58558(7) 0.63816(5) 0.0272(2) Uani 1 1 d . . . . .
N1 N 0.42737(13) 1.06947(7) 0.89115(5) 0.0206(2) Uani 1 1 d . . . . .
H H 0.453457 1.028435 0.902874 0.025 Uiso 1 1 calc R U . . .
N2 N 0.24749(15) 0.83511(9) 0.93461(6) 0.0282(3) Uani 1 1 d . . . . .
N3 N 0.46591(14) 0.43452(8) 0.61356(6) 0.0232(2) Uani 1 1 d . . . . .
H3 H 0.506718 0.470612 0.596182 0.028 Uiso 1 1 calc R U . . .
N4 N 0.45407(18) 0.65803(10) 0.55012(7) 0.0347(3) Uani 1 1 d . . . . .
C1 C 0.49653(15) 1.15649(9) 0.92700(6) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.62058(15) 1.20292(9) 0.91663(7) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.67991(16) 1.28854(9) 0.94967(7) 0.0230(3) Uani 1 1 d . . . . .
HE H 0.762801 1.320577 0.942323 0.028 Uiso 1 1 calc R U . . .
C4 C 0.62193(16) 1.32875(9) 0.99308(7) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.50342(15) 1.27988(9) 1.00442(7) 0.0221(3) Uani 1 1 d . . . . .
HA H 0.464998 1.305778 1.035048 0.026 Uiso 1 1 calc R U . . .
C6 C 0.43879(15) 1.19421(9) 0.97248(6) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.69651(16) 1.16138(9) 0.87414(7) 0.0235(3) Uani 1 1 d . . . . .
HC H 0.638061 1.100688 0.854745 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7139(2) 1.20105(11) 0.82235(7) 0.0319(3) Uani 1 1 d . . . . .
HN H 0.618157 1.196610 0.796767 0.038 Uiso 1 1 calc R U . . .
HO H 0.768765 1.261819 0.840260 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7927(2) 1.15618(12) 0.78215(8) 0.0370(4) Uani 1 1 d . . . . .
H9 H 0.732982 1.096780 0.761208 0.044 Uiso 1 1 calc R U . . .
H10 H 0.806252 1.184304 0.750187 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9374(2) 1.15725(13) 0.81919(9) 0.0387(4) Uani 1 1 d . . . . .
H13 H 1.001107 1.216300 0.836576 0.046 Uiso 1 1 calc R U . . .
H14 H 0.982065 1.124822 0.792030 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9215(2) 1.11866(13) 0.87105(9) 0.0380(4) Uani 1 1 d . . . . .
H5 H 1.017694 1.123111 0.896232 0.046 Uiso 1 1 calc R U . . .
H6 H 0.866477 1.057883 0.853483 0.046 Uiso 1 1 calc R U . . .
C12 C 0.84445(18) 1.16354(11) 0.91174(7) 0.0291(3) Uani 1 1 d . . . . .
HJ H 0.903830 1.223113 0.932235 0.035 Uiso 1 1 calc R U . . .
HK H 0.832267 1.135784 0.944010 0.035 Uiso 1 1 calc R U . . .
C13 C 0.68572(16) 1.42215(9) 1.02768(7) 0.0226(3) Uani 1 1 d . . . . .
HF H 0.625116 1.436449 1.055202 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6809(2) 1.47773(11) 0.98490(8) 0.0401(4) Uani 1 1 d . . . . .
H15 H 0.580061 1.466848 0.961459 0.048 Uiso 1 1 calc R U . . .
H16 H 0.734924 1.462646 0.955144 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7452(3) 1.57162(12) 1.02053(10) 0.0570(6) Uani 1 1 d . . . . .
H20 H 0.743688 1.605620 0.991336 0.068 Uiso 1 1 calc R U . . .
H21 H 0.686276 1.587977 1.047697 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8966(3) 1.59030(14) 1.05842(14) 0.0704(9) Uani 1 1 d . . . . .
H24 H 0.934369 1.651021 1.082176 0.084 Uiso 1 1 calc R U . . .
H25 H 0.957235 1.578653 1.030937 0.084 Uiso 1 1 calc R U . . .
C17 C 0.9050(2) 1.53719(15) 1.10216(11) 0.0585(7) Uani 1 1 d . . . . .
H22 H 0.854939 1.554379 1.133073 0.070 Uiso 1 1 calc R U . . .
H23 H 1.006908 1.547915 1.124160 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8373(2) 1.44213(13) 1.06863(9) 0.0407(4) Uani 1 1 d . . . . .
H11 H 0.897821 1.422783 1.043249 0.049 Uiso 1 1 calc R U . . .
H12 H 0.834790 1.410583 1.099323 0.049 Uiso 1 1 calc R U . . .
C19 C 0.31652(15) 1.14100(9) 0.98908(7) 0.0218(3) Uani 1 1 d . . . . .
HB H 0.251488 1.097265 0.950503 0.026 Uiso 1 1 calc R U . . .
C20 C 0.37674(16) 1.09447(10) 1.03309(7) 0.0260(3) Uani 1 1 d . . . . .
HH H 0.429731 1.059367 1.013098 0.031 Uiso 1 1 calc R U . . .
HI H 0.445662 1.136816 1.070697 0.031 Uiso 1 1 calc R U . . .
C21 C 0.25975(19) 1.03791(11) 1.05117(8) 0.0334(4) Uani 1 1 d . . . . .
H2 H 0.199166 0.990186 1.014685 0.040 Uiso 1 1 calc R U . . .
H4 H 0.304824 1.014137 1.082396 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1659(2) 1.08736(12) 1.07698(8) 0.0373(4) Uani 1 1 d . . . . .
HY H 0.086120 1.048235 1.084829 0.045 Uiso 1 1 calc R U . . .
HZ H 0.223688 1.130155 1.116554 0.045 Uiso 1 1 calc R U . . .
C23 C 0.10527(18) 1.13113(11) 1.03249(9) 0.0345(4) Uani 1 1 d . . . . .
HW H 0.046803 1.163912 1.050584 0.041 Uiso 1 1 calc R U . . .
HX H 0.042021 1.088113 0.993938 0.041 Uiso 1 1 calc R U . . .
C24 C 0.22617(17) 1.19058(10) 1.01824(8) 0.0303(3) Uani 1 1 d . . . . .
HL H 0.288065 1.234487 1.056622 0.036 Uiso 1 1 calc R U . . .
HM H 0.184658 1.219272 0.989762 0.036 Uiso 1 1 calc R U . . .
C25 C 0.20674(15) 0.97402(9) 0.81671(6) 0.0201(3) Uani 1 1 d . . . . .
C26 C 0.31701(15) 1.05150(9) 0.83687(7) 0.0215(3) Uani 1 1 d D . . . .
C27 C 0.31312(18) 1.10657(11) 0.80144(8) 0.0341(4) Uani 1 1 d D . . . .
HV H 0.385481 1.159653 0.814554 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2045(2) 1.08513(13) 0.74687(10) 0.0497(5) Uani 1 1 d D U . . .
C29 C 0.09760(19) 1.00885(11) 0.72870(8) 0.0360(4) Uani 1 1 d D . . . .
H1 H 0.023625 0.994543 0.691537 0.043 Uiso 1 1 calc R U . . .
C30 C 0.09526(16) 0.95197(9) 0.76362(7) 0.0233(3) Uani 1 1 d D . . . .
C31 C -0.02798(16) 0.86966(9) 0.74331(7) 0.0244(3) Uani 1 1 d . . . . .
C32 C -0.00640(15) 0.81888(9) 0.78874(7) 0.0226(3) Uani 1 1 d . . . . .
C33 C -0.10651(16) 0.74068(10) 0.77936(7) 0.0267(3) Uani 1 1 d . . . . .
HG H -0.188318 0.719979 0.744516 0.032 Uiso 1 1 calc R U . . .
C34 C -0.08963(17) 0.69253(10) 0.81953(8) 0.0277(3) Uani 1 1 d . . . . .
C35 C 0.03001(16) 0.72405(9) 0.87094(7) 0.0253(3) Uani 1 1 d . . . . .
HD H 0.042143 0.691983 0.898974 0.030 Uiso 1 1 calc R U . . .
C36 C 0.13146(15) 0.80105(9) 0.88200(7) 0.0220(3) Uani 1 1 d . . . . .
C37 C 0.11131(15) 0.84771(9) 0.84009(7) 0.0204(3) Uani 1 1 d . . . . .
C38 C 0.2689(5) 1.1560(3) 0.67385(19) 0.0435(11) Uani 0.500(6) 1 d D U P A 1
H28 H 0.235434 1.099677 0.643762 0.065 Uiso 0.500(6) 1 calc R U P A 1
H29 H 0.370724 1.168815 0.695246 0.065 Uiso 0.500(6) 1 calc R U P A 1
H30 H 0.256508 1.198350 0.652685 0.065 Uiso 0.500(6) 1 calc R U P A 1
C39 C 0.1826(4) 1.1576(2) 0.71999(17) 0.0283(10) Uani 0.500(6) 1 d D U P A 1
H26 H 0.079811 1.147252 0.699664 0.034 Uiso 0.500(6) 1 calc R U P A 1
H27 H 0.218849 1.212635 0.752515 0.034 Uiso 0.500(6) 1 calc R U P A 1
C40 C -0.0335(2) 0.81641(11) 0.67917(7) 0.0342(4) Uani 1 1 d . . . . .
HS H -0.048301 0.848575 0.649764 0.051 Uiso 1 1 calc R U . . .
HT H -0.112897 0.763762 0.666038 0.051 Uiso 1 1 calc R U . . .
HU H 0.057191 0.803034 0.680929 0.051 Uiso 1 1 calc R U . . .
C41 C -0.17135(17) 0.89028(11) 0.74019(8) 0.0321(3) Uani 1 1 d . . . . .
HP H -0.169316 0.922903 0.781101 0.048 Uiso 1 1 calc R U . . .
HQ H -0.250667 0.837470 0.726020 0.048 Uiso 1 1 calc R U . . .
HR H -0.185032 0.923547 0.711484 0.048 Uiso 1 1 calc R U . . .
C42 C -0.2353(2) 0.58802(13) 0.86215(10) 0.0481(5) Uani 1 1 d . . . . .
H17 H -0.303158 0.531089 0.849951 0.072 Uiso 1 1 calc R U . . .
H18 H -0.279459 0.629662 0.880026 0.072 Uiso 1 1 calc R U . . .
H19 H -0.148270 0.591267 0.892603 0.072 Uiso 1 1 calc R U . . .
C43 C -0.1967(2) 0.60653(11) 0.80663(9) 0.0381(4) Uani 1 1 d . . . . .
H7 H -0.285644 0.602452 0.776128 0.046 Uiso 1 1 calc R U . . .
H8 H -0.156709 0.562378 0.787874 0.046 Uiso 1 1 calc R U . . .
C44 C 0.43119(16) 0.34532(9) 0.58484(6) 0.0217(3) Uani 1 1 d . . . . .
C45 C 0.53136(16) 0.30268(10) 0.59976(7) 0.0233(3) Uani 1 1 d . . . . .
C46 C 0.49673(16) 0.21652(10) 0.56937(7) 0.0254(3) Uani 1 1 d . . . . .
H46 H 0.563990 0.187200 0.579562 0.030 Uiso 1 1 calc R U . . .
C47 C 0.36693(17) 0.17201(10) 0.52460(7) 0.0257(3) Uani 1 1 d . . . . .
C48 C 0.26942(16) 0.21629(10) 0.51085(7) 0.0262(3) Uani 1 1 d . . . . .
H48 H 0.180318 0.186937 0.480493 0.031 Uiso 1 1 calc R U . . .
C49 C 0.29840(16) 0.30218(10) 0.54017(7) 0.0232(3) Uani 1 1 d . . . . .
C50 C 0.67780(16) 0.34985(10) 0.64519(7) 0.0257(3) Uani 1 1 d . . . . .
H50 H 0.673042 0.406019 0.668241 0.031 Uiso 1 1 calc R U . . .
C51 C 0.79172(19) 0.36656(13) 0.61129(8) 0.0373(4) Uani 1 1 d . . . . .
H51A H 0.762387 0.396370 0.581279 0.045 Uiso 1 1 calc R U . . .
H51B H 0.800095 0.312033 0.588393 0.045 Uiso 1 1 calc R U . . .
C52 C 0.9373(2) 0.42036(16) 0.65661(10) 0.0504(5) Uani 1 1 d . . . . .
H52A H 1.010327 0.428561 0.633984 0.061 Uiso 1 1 calc R U . . .
H52B H 0.930810 0.476759 0.676780 0.061 Uiso 1 1 calc R U . . .
C53 C 0.9838(2) 0.37853(15) 0.70540(10) 0.0466(5) Uani 1 1 d . . . . .
H53A H 1.001899 0.325406 0.685834 0.056 Uiso 1 1 calc R U . . .
H53B H 1.074392 0.416655 0.735742 0.056 Uiso 1 1 calc R U . . .
C54 C 0.8694(2) 0.35907(12) 0.73800(8) 0.0377(4) Uani 1 1 d . . . . .
H54A H 0.859642 0.412746 0.761638 0.045 Uiso 1 1 calc R U . . .
H54B H 0.899148 0.328450 0.767356 0.045 Uiso 1 1 calc R U . . .
C55 C 0.72438(18) 0.30528(11) 0.69239(8) 0.0318(3) Uani 1 1 d . . . . .
H55A H 0.651274 0.295262 0.714813 0.038 Uiso 1 1 calc R U . . .
H55B H 0.731836 0.249687 0.671034 0.038 Uiso 1 1 calc R U . . .
C56 C 0.33373(18) 0.07799(10) 0.49354(8) 0.0305(3) Uani 1 1 d . . . . .
H56 H 0.427799 0.065553 0.498924 0.037 Uiso 1 1 calc R U . . .
C57 C 0.2462(3) 0.02437(12) 0.52414(9) 0.0509(5) Uani 1 1 d . . . . .
H57A H 0.153401 0.036699 0.521147 0.061 Uiso 1 1 calc R U . . .
H57B H 0.298105 0.039901 0.568243 0.061 Uiso 1 1 calc R U . . .
C58 C 0.2175(3) -0.07075(13) 0.49491(10) 0.0576(6) Uani 1 1 d . . . . .
H58A H 0.309291 -0.084590 0.502438 0.069 Uiso 1 1 calc R U . . .
H58B H 0.154279 -0.103136 0.514333 0.069 Uiso 1 1 calc R U . . .
C59 C 0.1465(2) -0.09676(12) 0.42579(9) 0.0440(4) Uani 1 1 d . . . . .
H59A H 0.135604 -0.157331 0.407579 0.053 Uiso 1 1 calc R U . . .
H59B H 0.049645 -0.089265 0.418260 0.053 Uiso 1 1 calc R U . . .
C60 C 0.2359(2) -0.04383(11) 0.39552(9) 0.0396(4) Uani 1 1 d . . . . .
H60A H 0.186245 -0.059894 0.351129 0.047 Uiso 1 1 calc R U . . .
H60B H 0.329549 -0.055431 0.399858 0.047 Uiso 1 1 calc R U . . .
C61 C 0.2613(2) 0.05070(11) 0.42432(8) 0.0367(4) Uani 1 1 d . . . . .
H61A H 0.168208 0.063104 0.416933 0.044 Uiso 1 1 calc R U . . .
H61B H 0.322567 0.083623 0.404508 0.044 Uiso 1 1 calc R U . . .
C62 C 0.19427(16) 0.35014(10) 0.52175(7) 0.0253(3) Uani 1 1 d . . . . .
H62 H 0.209145 0.398887 0.558357 0.030 Uiso 1 1 calc R U . . .
C63 C 0.03562(18) 0.29822(11) 0.50187(9) 0.0337(4) Uani 1 1 d . . . . .
H63A H 0.016836 0.249289 0.465516 0.040 Uiso 1 1 calc R U . . .
H63B H 0.012157 0.276283 0.535479 0.040 Uiso 1 1 calc R U . . .
C64 C -0.05904(19) 0.35331(12) 0.48618(9) 0.0384(4) Uani 1 1 d . . . . .
H64A H -0.161337 0.319520 0.474121 0.046 Uiso 1 1 calc R U . . .
H64B H -0.041815 0.401398 0.522909 0.046 Uiso 1 1 calc R U . . .
C65 C -0.0269(2) 0.38683(13) 0.43401(8) 0.0405(4) Uani 1 1 d . . . . .
H65A H -0.087676 0.423333 0.425262 0.049 Uiso 1 1 calc R U . . .
H65B H -0.050531 0.338848 0.396473 0.049 Uiso 1 1 calc R U . . .
C66 C 0.1308(2) 0.43757(12) 0.45054(8) 0.0375(4) Uani 1 1 d . . . . .
H66A H 0.150673 0.490012 0.484246 0.045 Uiso 1 1 calc R U . . .
H66B H 0.151062 0.454065 0.414494 0.045 Uiso 1 1 calc R U . . .
C67 C 0.23002(19) 0.38695(11) 0.47053(7) 0.0299(3) Uani 1 1 d . . . . .
H67A H 0.330520 0.424155 0.485232 0.036 Uiso 1 1 calc R U . . .
H67B H 0.222264 0.340051 0.434578 0.036 Uiso 1 1 calc R U . . .
C68 C 0.41555(15) 0.54550(9) 0.68304(6) 0.0226(3) Uani 1 1 d . . . . .
C69 C 0.43547(15) 0.46473(9) 0.66900(6) 0.0220(3) Uani 1 1 d . . . . .
C70 C 0.42749(16) 0.41965(10) 0.71159(7) 0.0237(3) Uani 1 1 d . . . . .
H70 H 0.439226 0.364745 0.702615 0.028 Uiso 1 1 calc R U . . .
C71 C 0.40245(16) 0.45409(10) 0.76739(7) 0.0248(3) Uani 1 1 d . . . . .
C72 C 0.38179(16) 0.53332(10) 0.77900(7) 0.0254(3) Uani 1 1 d . . . . .
H72 H 0.363859 0.556540 0.816745 0.031 Uiso 1 1 calc R U . . .
C73 C 0.38638(16) 0.58040(10) 0.73712(7) 0.0236(3) Uani 1 1 d . . . . .
C74 C 0.35473(18) 0.66499(10) 0.75020(7) 0.0274(3) Uani 1 1 d . . . . .
C75 C 0.37812(17) 0.70671(10) 0.70050(7) 0.0265(3) Uani 1 1 d . . . . .
C76 C 0.3607(2) 0.78696(11) 0.70410(9) 0.0353(4) Uani 1 1 d D . . . .
H76 H 0.338774 0.816205 0.739126 0.042 Uiso 1 1 calc R U . . .
C77 C 0.3745(2) 0.82523(11) 0.65798(9) 0.0387(4) Uani 1 1 d D U . . .
C78 C 0.4119(2) 0.78346(11) 0.60803(9) 0.0356(4) Uani 1 1 d D . . . .
H78 H 0.425338 0.809773 0.577057 0.043 Uiso 1 1 calc R U . . .
C79 C 0.42990(17) 0.70370(10) 0.60257(8) 0.0280(3) Uani 1 1 d . . . . .
C80 C 0.41106(16) 0.66635(9) 0.64917(7) 0.0244(3) Uani 1 1 d . . . . .
C81 C 0.4921(2) 0.35056(11) 0.81858(8) 0.0327(3) Uani 1 1 d . . . . .
H81A H 0.463458 0.305051 0.779837 0.049 Uiso 1 1 calc R U . . .
H81B H 0.484395 0.326004 0.852279 0.049 Uiso 1 1 calc R U . . .
H81C H 0.591538 0.384655 0.826255 0.049 Uiso 1 1 calc R U . . .
C82 C 0.39429(19) 0.40626(11) 0.81448(8) 0.0315(3) Uani 1 1 d . . . . .
H82A H 0.294011 0.370336 0.804895 0.038 Uiso 1 1 calc R U . . .
H82B H 0.417603 0.447845 0.855361 0.038 Uiso 1 1 calc R U . . .
C83 C 0.4539(3) 0.72400(12) 0.81284(9) 0.0483(5) Uani 1 1 d . . . . .
H83A H 0.554270 0.732554 0.812584 0.073 Uiso 1 1 calc R U . . .
H83B H 0.436458 0.698411 0.845180 0.073 Uiso 1 1 calc R U . . .
H83C H 0.434262 0.778660 0.820696 0.073 Uiso 1 1 calc R U . . .
C84 C 0.1964(2) 0.64893(12) 0.75050(9) 0.0378(4) Uani 1 1 d . . . . .
H84A H 0.174702 0.702960 0.759407 0.057 Uiso 1 1 calc R U . . .
H84B H 0.179820 0.621585 0.782091 0.057 Uiso 1 1 calc R U . . .
H84C H 0.133961 0.612053 0.710187 0.057 Uiso 1 1 calc R U . . .
C85 C 0.4870(4) 0.9804(2) 0.7007(2) 0.0600(12) Uani 0.724(8) 1 d D U P B 1
H85A H 0.566616 0.973638 0.683650 0.090 Uiso 0.724(8) 1 calc R U P B 1
H85B H 0.508621 0.976677 0.742803 0.090 Uiso 0.724(8) 1 calc R U P B 1
H85C H 0.474015 1.035802 0.700924 0.090 Uiso 0.724(8) 1 calc R U P B 1
C86 C 0.3505(3) 0.91115(18) 0.66159(15) 0.0318(7) Uani 0.724(8) 1 d D U P B 1
H86A H 0.324145 0.917242 0.619807 0.038 Uiso 0.724(8) 1 calc R U P B 1
H86B H 0.270839 0.915781 0.679908 0.038 Uiso 0.724(8) 1 calc R U P B 1
C87 C 0.4618(16) 0.9764(5) 0.6526(5) 0.080(4) Uani 0.276(8) 1 d D U P B 2
H87A H 0.428739 0.954293 0.607632 0.120 Uiso 0.276(8) 1 calc R U P B 2
H87B H 0.564493 0.982709 0.666702 0.120 Uiso 0.276(8) 1 calc R U P B 2
H87C H 0.445811 1.031574 0.665596 0.120 Uiso 0.276(8) 1 calc R U P B 2
C88 C 0.381(2) 0.9170(6) 0.6792(8) 0.089(5) Uani 0.276(8) 1 d D U P B 2
H88A H 0.281470 0.920019 0.670889 0.106 Uiso 0.276(8) 1 calc R U P B 2
H88B H 0.423620 0.937560 0.724367 0.106 Uiso 0.276(8) 1 calc R U P B 2
C89 C 0.1509(4) 1.2024(2) 0.71167(17) 0.0330(10) Uani 0.500(6) 1 d D U P A 2
H33 H 0.166624 1.238412 0.684981 0.050 Uiso 0.500(6) 1 calc R U P A 2
H34 H 0.191525 1.236851 0.754752 0.050 Uiso 0.500(6) 1 calc R U P A 2
H35 H 0.047660 1.176064 0.703554 0.050 Uiso 0.500(6) 1 calc R U P A 2
C90 C 0.2240(4) 1.1336(2) 0.69880(15) 0.0275(9) Uani 0.500(6) 1 d D U P A 2
H31 H 0.327160 1.158952 0.703563 0.033 Uiso 0.500(6) 1 calc R U P A 2
H32 H 0.178413 1.094930 0.656535 0.033 Uiso 0.500(6) 1 calc R U P A 2
H4A H 0.493(3) 0.6917(15) 0.5275(11) 0.046(6) Uiso 1 1 d . . . . .
H4B H 0.506(3) 0.6209(17) 0.5574(12) 0.053(7) Uiso 1 1 d . . . . .
H36 H 0.324(3) 0.8725(15) 0.9316(10) 0.039(6) Uiso 1 1 d . . . . .
H37 H 0.270(3) 0.7974(16) 0.9532(11) 0.047(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C25 1.3811(17) . ?
O1 C37 1.3847(17) . ?
O2 C68 1.3831(18) . ?
O2 C80 1.3877(18) . ?
N1 H 0.8800 . ?
N1 C1 1.4387(18) . ?
N1 C26 1.4076(18) . ?
N2 C36 1.391(2) . ?
N2 H36 0.90(2) . ?
N2 H37 0.90(3) . ?
N3 H3 0.8800 . ?
N3 C44 1.4341(19) . ?
N3 C69 1.4006(18) . ?
N4 C79 1.390(2) . ?
N4 H4A 0.94(3) . ?
N4 H4B 0.93(3) . ?
C1 C2 1.404(2) . ?
C1 C6 1.410(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.518(2) . ?
C3 HE 0.9500 . ?
C3 C4 1.394(2) . ?
C4 C5 1.390(2) . ?
C4 C13 1.515(2) . ?
C5 HA 0.9500 . ?
C5 C6 1.395(2) . ?
C6 C19 1.5173(19) . ?
C7 HC 1.0000 . ?
C7 C8 1.535(2) . ?
C7 C12 1.538(2) . ?
C8 HN 0.9900 . ?
C8 HO 0.9900 . ?
C8 C9 1.532(2) . ?
C9 H9 0.9900 . ?
C9 H10 0.9900 . ?
C9 C10 1.512(3) . ?
C10 H13 0.9900 . ?
C10 H14 0.9900 . ?
C10 C11 1.522(3) . ?
C11 H5 0.9900 . ?
C11 H6 0.9900 . ?
C11 C12 1.526(2) . ?
C12 HJ 0.9900 . ?
C12 HK 0.9900 . ?
C13 HF 1.0000 . ?
C13 C14 1.526(2) . ?
C13 C18 1.521(2) . ?
C14 H15 0.9900 . ?
C14 H16 0.9900 . ?
C14 C15 1.527(3) . ?
C15 H20 0.9900 . ?
C15 H21 0.9900 . ?
C15 C16 1.498(4) . ?
C16 H24 0.9900 . ?
C16 H25 0.9900 . ?
C16 C17 1.513(4) . ?
C17 H22 0.9900 . ?
C17 H23 0.9900 . ?
C17 C18 1.537(3) . ?
C18 H11 0.9900 . ?
C18 H12 0.9900 . ?
C19 HB 1.0000 . ?
C19 C20 1.543(2) . ?
C19 C24 1.531(2) . ?
C20 HH 0.9900 . ?
C20 HI 0.9900 . ?
C20 C21 1.528(2) . ?
C21 H2 0.9900 . ?
C21 H4 0.9900 . ?
C21 C22 1.525(3) . ?
C22 HY 0.9900 . ?
C22 HZ 0.9900 . ?
C22 C23 1.517(3) . ?
C23 HW 0.9900 . ?
C23 HX 0.9900 . ?
C23 C24 1.530(2) . ?
C24 HL 0.9900 . ?
C24 HM 0.9900 . ?
C25 C26 1.408(2) . ?
C25 C30 1.385(2) . ?
C26 C27 1.387(2) . ?
C27 HV 0.9500 . ?
C27 C28 1.394(2) . ?
C28 C29 1.380(2) . ?
C28 C39 1.545(3) . ?
C28 C90 1.555(3) . ?
C29 H1 0.9500 . ?
C29 C30 1.401(2) . ?
C30 C31 1.528(2) . ?
C31 C32 1.526(2) . ?
C31 C40 1.542(2) . ?
C31 C41 1.544(2) . ?
C32 C33 1.401(2) . ?
C32 C37 1.384(2) . ?
C33 HG 0.9500 . ?
C33 C34 1.389(2) . ?
C34 C35 1.395(2) . ?
C34 C43 1.516(2) . ?
C35 HD 0.9500 . ?
C35 C36 1.384(2) . ?
C36 C37 1.406(2) . ?
C38 H28 0.9800 . ?
C38 H29 0.9800 . ?
C38 H30 0.9800 . ?
C38 C39 1.514(5) . ?
C39 H26 0.9900 . ?
C39 H27 0.9900 . ?
C40 HS 0.9800 . ?
C40 HT 0.9800 . ?
C40 HU 0.9800 . ?
C41 HP 0.9800 . ?
C41 HQ 0.9800 . ?
C41 HR 0.9800 . ?
C42 H17 0.9800 . ?
C42 H18 0.9800 . ?
C42 H19 0.9800 . ?
C42 C43 1.505(3) . ?
C43 H7 0.9900 . ?
C43 H8 0.9900 . ?
C44 C45 1.400(2) . ?
C44 C49 1.409(2) . ?
C45 C46 1.396(2) . ?
C45 C50 1.517(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(2) . ?
C47 C48 1.395(2) . ?
C47 C56 1.519(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(2) . ?
C49 C62 1.519(2) . ?
C50 H50 1.0000 . ?
C50 C51 1.528(2) . ?
C50 C55 1.530(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.530(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.524(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.517(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.529(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56 1.0000 . ?
C56 C57 1.515(3) . ?
C56 C61 1.531(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.535(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.528(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.513(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.530(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62 1.0000 . ?
C62 C63 1.532(2) . ?
C62 C67 1.539(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.529(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.519(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.525(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.528(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.409(2) . ?
C68 C73 1.385(2) . ?
C69 C70 1.392(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.398(2) . ?
C71 C72 1.386(2) . ?
C71 C82 1.515(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.400(2) . ?
C73 C74 1.523(2) . ?
C74 C75 1.523(2) . ?
C74 C83 1.537(2) . ?
C74 C84 1.543(2) . ?
C75 C76 1.403(2) . ?
C75 C80 1.381(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(3) . ?
C77 C78 1.389(3) . ?
C77 C86 1.523(3) . ?
C77 C88 1.506(9) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(2) . ?
C79 C80 1.404(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.517(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C86 1.516(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C88 1.475(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H33 0.9800 . ?
C89 H34 0.9800 . ?
C89 H35 0.9800 . ?
C89 C90 1.526(5) . ?
C90 H31 0.9900 . ?
C90 H32 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O1 C37 118.02(11) . . ?
C68 O2 C80 117.91(12) . . ?
C1 N1 H 120.8 . . ?
C26 N1 H 120.8 . . ?
C26 N1 C1 118.44(11) . . ?
C36 N2 H36 115.5(15) . . ?
C36 N2 H37 114.7(16) . . ?
H36 N2 H37 114(2) . . ?
C44 N3 H3 119.7 . . ?
C69 N3 H3 119.7 . . ?
C69 N3 C44 120.61(12) . . ?
C79 N4 H4A 113.9(15) . . ?
C79 N4 H4B 113.7(16) . . ?
H4A N4 H4B 111(2) . . ?
C2 C1 N1 119.92(13) . . ?
C2 C1 C6 120.67(13) . . ?
C6 C1 N1 119.40(12) . . ?
C1 C2 C7 121.92(13) . . ?
C3 C2 C1 118.37(13) . . ?
C3 C2 C7 119.58(13) . . ?
C2 C3 HE 118.8 . . ?
C4 C3 C2 122.38(13) . . ?
C4 C3 HE 118.8 . . ?
C3 C4 C13 121.79(13) . . ?
C5 C4 C3 117.70(13) . . ?
C5 C4 C13 120.50(13) . . ?
C4 C5 HA 118.8 . . ?
C4 C5 C6 122.45(13) . . ?
C6 C5 HA 118.8 . . ?
C1 C6 C19 120.37(13) . . ?
C5 C6 C1 118.28(13) . . ?
C5 C6 C19 121.20(13) . . ?
C2 C7 HC 107.7 . . ?
C2 C7 C8 113.99(12) . . ?
C2 C7 C12 109.72(12) . . ?
C8 C7 HC 107.7 . . ?
C8 C7 C12 109.68(13) . . ?
C12 C7 HC 107.7 . . ?
C7 C8 HN 109.5 . . ?
C7 C8 HO 109.5 . . ?
HN C8 HO 108.1 . . ?
C9 C8 C7 110.63(13) . . ?
C9 C8 HN 109.5 . . ?
C9 C8 HO 109.5 . . ?
C8 C9 H9 109.2 . . ?
C8 C9 H10 109.2 . . ?
H9 C9 H10 107.9 . . ?
C10 C9 C8 112.08(15) . . ?
C10 C9 H9 109.2 . . ?
C10 C9 H10 109.2 . . ?
C9 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
C9 C10 C11 110.67(15) . . ?
H13 C10 H14 108.1 . . ?
C11 C10 H13 109.5 . . ?
C11 C10 H14 109.5 . . ?
C10 C11 H5 109.4 . . ?
C10 C11 H6 109.4 . . ?
C10 C11 C12 111.11(15) . . ?
H5 C11 H6 108.0 . . ?
C12 C11 H5 109.4 . . ?
C12 C11 H6 109.4 . . ?
C7 C12 HJ 109.4 . . ?
C7 C12 HK 109.4 . . ?
C11 C12 C7 111.36(14) . . ?
C11 C12 HJ 109.4 . . ?
C11 C12 HK 109.4 . . ?
HJ C12 HK 108.0 . . ?
C4 C13 HF 107.1 . . ?
C4 C13 C14 112.29(12) . . ?
C4 C13 C18 111.76(13) . . ?
C14 C13 HF 107.1 . . ?
C18 C13 HF 107.1 . . ?
C18 C13 C14 111.16(15) . . ?
C13 C14 H15 109.3 . . ?
C13 C14 H16 109.3 . . ?
C13 C14 C15 111.59(15) . . ?
H15 C14 H16 108.0 . . ?
C15 C14 H15 109.3 . . ?
C15 C14 H16 109.3 . . ?
C14 C15 H20 109.4 . . ?
C14 C15 H21 109.4 . . ?
H20 C15 H21 108.0 . . ?
C16 C15 C14 111.0(2) . . ?
C16 C15 H20 109.4 . . ?
C16 C15 H21 109.4 . . ?
C15 C16 H24 109.4 . . ?
C15 C16 H25 109.4 . . ?
C15 C16 C17 111.34(17) . . ?
H24 C16 H25 108.0 . . ?
C17 C16 H24 109.4 . . ?
C17 C16 H25 109.4 . . ?
C16 C17 H22 109.2 . . ?
C16 C17 H23 109.2 . . ?
C16 C17 C18 112.07(18) . . ?
H22 C17 H23 107.9 . . ?
C18 C17 H22 109.2 . . ?
C18 C17 H23 109.2 . . ?
C13 C18 C17 112.18(16) . . ?
C13 C18 H11 109.2 . . ?
C13 C18 H12 109.2 . . ?
C17 C18 H11 109.2 . . ?
C17 C18 H12 109.2 . . ?
H11 C18 H12 107.9 . . ?
C6 C19 HB 107.8 . . ?
C6 C19 C20 109.51(12) . . ?
C6 C19 C24 114.65(12) . . ?
C20 C19 HB 107.8 . . ?
C24 C19 HB 107.8 . . ?
C24 C19 C20 108.98(12) . . ?
C19 C20 HH 109.0 . . ?
C19 C20 HI 109.0 . . ?
HH C20 HI 107.8 . . ?
C21 C20 C19 112.85(13) . . ?
C21 C20 HH 109.0 . . ?
C21 C20 HI 109.0 . . ?
C20 C21 H2 109.4 . . ?
C20 C21 H4 109.4 . . ?
H2 C21 H4 108.0 . . ?
C22 C21 C20 111.20(14) . . ?
C22 C21 H2 109.4 . . ?
C22 C21 H4 109.4 . . ?
C21 C22 HY 109.5 . . ?
C21 C22 HZ 109.5 . . ?
HY C22 HZ 108.1 . . ?
C23 C22 C21 110.88(14) . . ?
C23 C22 HY 109.5 . . ?
C23 C22 HZ 109.5 . . ?
C22 C23 HW 109.5 . . ?
C22 C23 HX 109.5 . . ?
C22 C23 C24 110.72(15) . . ?
HW C23 HX 108.1 . . ?
C24 C23 HW 109.5 . . ?
C24 C23 HX 109.5 . . ?
C19 C24 HL 109.6 . . ?
C19 C24 HM 109.6 . . ?
C23 C24 C19 110.47(13) . . ?
C23 C24 HL 109.6 . . ?
C23 C24 HM 109.6 . . ?
HL C24 HM 108.1 . . ?
O1 C25 C26 114.13(12) . . ?
O1 C25 C30 123.57(13) . . ?
C30 C25 C26 122.29(13) . . ?
N1 C26 C25 119.17(13) . . ?
C27 C26 N1 122.71(13) . . ?
C27 C26 C25 118.10(13) . . ?
C26 C27 HV 119.5 . . ?
C26 C27 C28 120.93(15) . . ?
C28 C27 HV 119.5 . . ?
C27 C28 C39 117.33(19) . . ?
C27 C28 C90 120.04(19) . . ?
C29 C28 C27 119.39(15) . . ?
C29 C28 C39 120.61(18) . . ?
C29 C28 C90 118.61(19) . . ?
C28 C29 H1 119.1 . . ?
C28 C29 C30 121.74(15) . . ?
C30 C29 H1 119.1 . . ?
C25 C30 C29 117.50(14) . . ?
C25 C30 C31 122.25(13) . . ?
C29 C30 C31 120.24(13) . . ?
C30 C31 C40 109.46(13) . . ?
C30 C31 C41 109.48(13) . . ?
C32 C31 C30 110.33(12) . . ?
C32 C31 C40 109.20(13) . . ?
C32 C31 C41 109.19(13) . . ?
C40 C31 C41 109.16(13) . . ?
C33 C32 C31 120.43(13) . . ?
C37 C32 C31 121.79(13) . . ?
C37 C32 C33 117.78(14) . . ?
C32 C33 HG 119.0 . . ?
C34 C33 C32 121.93(14) . . ?
C34 C33 HG 119.0 . . ?
C33 C34 C35 118.52(14) . . ?
C33 C34 C43 120.58(15) . . ?
C35 C34 C43 120.87(15) . . ?
C34 C35 HD 119.3 . . ?
C36 C35 C34 121.45(14) . . ?
C36 C35 HD 119.3 . . ?
N2 C36 C37 119.51(13) . . ?
C35 C36 N2 121.99(14) . . ?
C35 C36 C37 118.42(13) . . ?
O1 C37 C36 114.06(12) . . ?
C32 C37 O1 124.03(13) . . ?
C32 C37 C36 121.90(13) . . ?
H28 C38 H29 109.5 . . ?
H28 C38 H30 109.5 . . ?
H29 C38 H30 109.5 . . ?
C39 C38 H28 109.5 . . ?
C39 C38 H29 109.5 . . ?
C39 C38 H30 109.5 . . ?
C28 C39 H26 111.0 . . ?
C28 C39 H27 111.0 . . ?
C38 C39 C28 104.0(3) . . ?
C38 C39 H26 111.0 . . ?
C38 C39 H27 111.0 . . ?
H26 C39 H27 109.0 . . ?
C31 C40 HS 109.5 . . ?
C31 C40 HT 109.5 . . ?
C31 C40 HU 109.5 . . ?
HS C40 HT 109.5 . . ?
HS C40 HU 109.5 . . ?
HT C40 HU 109.5 . . ?
C31 C41 HP 109.5 . . ?
C31 C41 HQ 109.5 . . ?
C31 C41 HR 109.5 . . ?
HP C41 HQ 109.5 . . ?
HP C41 HR 109.5 . . ?
HQ C41 HR 109.5 . . ?
H17 C42 H18 109.5 . . ?
H17 C42 H19 109.5 . . ?
H18 C42 H19 109.5 . . ?
C43 C42 H17 109.5 . . ?
C43 C42 H18 109.5 . . ?
C43 C42 H19 109.5 . . ?
C34 C43 H7 108.6 . . ?
C34 C43 H8 108.6 . . ?
C42 C43 C34 114.77(16) . . ?
C42 C43 H7 108.6 . . ?
C42 C43 H8 108.6 . . ?
H7 C43 H8 107.6 . . ?
C45 C44 N3 119.81(13) . . ?
C45 C44 C49 120.72(13) . . ?
C49 C44 N3 119.43(13) . . ?
C44 C45 C50 120.91(13) . . ?
C46 C45 C44 118.53(13) . . ?
C46 C45 C50 120.47(13) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 C45 122.29(14) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 117.76(14) . . ?
C46 C47 C56 120.17(13) . . ?
C48 C47 C56 122.05(14) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.18(14) . . ?
C49 C48 H48 118.9 . . ?
C44 C49 C62 120.21(13) . . ?
C48 C49 C44 118.52(13) . . ?
C48 C49 C62 121.15(13) . . ?
C45 C50 H50 107.5 . . ?
C45 C50 C51 110.42(13) . . ?
C45 C50 C55 114.09(13) . . ?
C51 C50 H50 107.5 . . ?
C51 C50 C55 109.56(13) . . ?
C55 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 C52 110.59(15) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.33(17) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C52 110.95(16) . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 111.37(15) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C54 C55 C50 110.52(14) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C47 C56 H56 106.8 . . ?
C47 C56 C61 113.93(13) . . ?
C57 C56 C47 111.92(15) . . ?
C57 C56 H56 106.8 . . ?
C57 C56 C61 110.17(15) . . ?
C61 C56 H56 106.8 . . ?
C56 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C56 C57 C58 112.41(19) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 C57 111.11(18) . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 C58 110.56(17) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
C59 C60 C61 111.31(16) . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
C56 C61 H61A 109.4 . . ?
C56 C61 H61B 109.4 . . ?
C60 C61 C56 111.28(14) . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C49 C62 H62 107.4 . . ?
C49 C62 C63 114.60(13) . . ?
C49 C62 C67 109.87(12) . . ?
C63 C62 H62 107.4 . . ?
C63 C62 C67 109.85(13) . . ?
C67 C62 H62 107.4 . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 C62 110.07(14) . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 C63 110.82(15) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 C66 110.84(14) . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C65 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
C65 C66 C67 111.74(15) . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 H66A 109.3 . . ?
C67 C66 H66B 109.3 . . ?
C62 C67 H67A 109.1 . . ?
C62 C67 H67B 109.1 . . ?
C66 C67 C62 112.68(14) . . ?
C66 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
O2 C68 C69 114.34(12) . . ?
O2 C68 C73 123.53(13) . . ?
C73 C68 C69 122.13(14) . . ?
N3 C69 C68 118.43(13) . . ?
C70 C69 N3 123.12(13) . . ?
C70 C69 C68 118.43(13) . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.88(14) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 C82 121.67(14) . . ?
C72 C71 C70 118.76(14) . . ?
C72 C71 C82 119.56(14) . . ?
C71 C72 H72 118.8 . . ?
C71 C72 C73 122.40(14) . . ?
C73 C72 H72 118.8 . . ?
C68 C73 C72 117.37(14) . . ?
C68 C73 C74 121.99(14) . . ?
C72 C73 C74 120.60(13) . . ?
C73 C74 C83 109.82(14) . . ?
C73 C74 C84 108.52(13) . . ?
C75 C74 C73 110.48(13) . . ?
C75 C74 C83 109.19(15) . . ?
C75 C74 C84 108.75(13) . . ?
C83 C74 C84 110.07(16) . . ?
C76 C75 C74 120.70(14) . . ?
C80 C75 C74 121.92(14) . . ?
C80 C75 C76 117.33(15) . . ?
C75 C76 H76 118.9 . . ?
C77 C76 C75 122.19(16) . . ?
C77 C76 H76 118.9 . . ?
C76 C77 C86 121.5(2) . . ?
C76 C77 C88 110.8(6) . . ?
C78 C77 C76 118.53(16) . . ?
C78 C77 C86 119.9(2) . . ?
C78 C77 C88 128.8(5) . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.13(16) . . ?
C79 C78 H78 119.4 . . ?
N4 C79 C78 121.53(15) . . ?
N4 C79 C80 119.72(14) . . ?
C78 C79 C80 118.53(15) . . ?
O2 C80 C79 113.98(13) . . ?
C75 C80 O2 123.76(14) . . ?
C75 C80 C79 122.24(14) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C71 C82 C81 115.77(14) . . ?
C71 C82 H82A 108.3 . . ?
C71 C82 H82B 108.3 . . ?
C81 C82 H82A 108.3 . . ?
C81 C82 H82B 108.3 . . ?
H82A C82 H82B 107.4 . . ?
C74 C83 H83A 109.5 . . ?
C74 C83 H83B 109.5 . . ?
C74 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C74 C84 H84A 109.5 . . ?
C74 C84 H84B 109.5 . . ?
C74 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C77 C86 H86A 109.8 . . ?
C77 C86 H86B 109.8 . . ?
C85 C86 C77 109.2(3) . . ?
C85 C86 H86A 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.3 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
C77 C88 H88A 107.8 . . ?
C77 C88 H88B 107.8 . . ?
C87 C88 C77 118.0(9) . . ?
C87 C88 H88A 107.8 . . ?
C87 C88 H88B 107.8 . . ?
H88A C88 H88B 107.1 . . ?
H33 C89 H34 109.5 . . ?
H33 C89 H35 109.5 . . ?
H34 C89 H35 109.5 . . ?
C90 C89 H33 109.5 . . ?
C90 C89 H34 109.5 . . ?
C90 C89 H35 109.5 . . ?
C28 C90 H31 110.6 . . ?
C28 C90 H32 110.6 . . ?
C89 C90 C28 105.5(3) . . ?
C89 C90 H31 110.6 . . ?
C89 C90 H32 110.6 . . ?
H31 C90 H32 108.8 . . ?

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 C25 C26 N1 1.58(19) . . . . ?
O1 C25 C26 C27 -179.47(14) . . . . ?
O1 C25 C30 C29 -179.34(14) . . . . ?
O1 C25 C30 C31 1.5(2) . . . . ?
O2 C68 C69 N3 1.39(19) . . . . ?
O2 C68 C69 C70 179.82(13) . . . . ?
O2 C68 C73 C72 -178.85(13) . . . . ?
O2 C68 C73 C74 3.4(2) . . . . ?
N1 C1 C2 C3 176.23(13) . . . . ?
N1 C1 C2 C7 -8.0(2) . . . . ?
N1 C1 C6 C5 -176.71(12) . . . . ?
N1 C1 C6 C19 7.7(2) . . . . ?
N1 C26 C27 C28 177.78(18) . . . . ?
N2 C36 C37 O1 3.51(19) . . . . ?
N2 C36 C37 C32 -176.49(14) . . . . ?
N3 C44 C45 C46 -177.60(13) . . . . ?
N3 C44 C45 C50 -1.1(2) . . . . ?
N3 C44 C49 C48 177.17(13) . . . . ?
N3 C44 C49 C62 1.2(2) . . . . ?
N3 C69 C70 C71 177.41(14) . . . . ?
N4 C79 C80 O2 2.8(2) . . . . ?
N4 C79 C80 C75 -175.98(15) . . . . ?
C1 N1 C26 C25 -150.78(13) . . . . ?
C1 N1 C26 C27 30.3(2) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C1 C2 C7 C8 123.92(15) . . . . ?
C1 C2 C7 C12 -112.65(15) . . . . ?
C1 C6 C19 C20 80.18(16) . . . . ?
C1 C6 C19 C24 -156.98(14) . . . . ?
C2 C1 C6 C5 3.5(2) . . . . ?
C2 C1 C6 C19 -172.17(13) . . . . ?
C2 C3 C4 C5 2.0(2) . . . . ?
C2 C3 C4 C13 -178.75(13) . . . . ?
C2 C7 C8 C9 179.41(14) . . . . ?
C2 C7 C12 C11 177.34(13) . . . . ?
C3 C2 C7 C8 -60.36(19) . . . . ?
C3 C2 C7 C12 63.07(17) . . . . ?
C3 C4 C5 C6 -2.5(2) . . . . ?
C3 C4 C13 C14 61.51(19) . . . . ?
C3 C4 C13 C18 -64.21(19) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C4 C5 C6 C19 175.44(13) . . . . ?
C4 C13 C14 C15 179.84(17) . . . . ?
C4 C13 C18 C17 177.94(17) . . . . ?
C5 C4 C13 C14 -119.28(16) . . . . ?
C5 C4 C13 C18 115.01(16) . . . . ?
C5 C6 C19 C20 -95.31(16) . . . . ?
C5 C6 C19 C24 27.5(2) . . . . ?
C6 C1 C2 C3 -3.9(2) . . . . ?
C6 C1 C2 C7 171.83(13) . . . . ?
C6 C19 C20 C21 -178.90(13) . . . . ?
C6 C19 C24 C23 179.36(13) . . . . ?
C7 C2 C3 C4 -174.71(14) . . . . ?
C7 C8 C9 C10 -56.5(2) . . . . ?
C8 C7 C12 C11 -56.73(18) . . . . ?
C8 C9 C10 C11 55.9(2) . . . . ?
C9 C10 C11 C12 -55.7(2) . . . . ?
C10 C11 C12 C7 56.8(2) . . . . ?
C12 C7 C8 C9 55.95(18) . . . . ?
C13 C4 C5 C6 178.22(13) . . . . ?
C13 C14 C15 C16 57.0(2) . . . . ?
C14 C13 C18 C17 51.6(2) . . . . ?
C14 C15 C16 C17 -56.9(2) . . . . ?
C15 C16 C17 C18 54.7(2) . . . . ?
C16 C17 C18 C13 -52.2(2) . . . . ?
C18 C13 C14 C15 -54.1(2) . . . . ?
C19 C20 C21 C22 -53.59(18) . . . . ?
C20 C19 C24 C23 -57.52(17) . . . . ?
C20 C21 C22 C23 54.14(19) . . . . ?
C21 C22 C23 C24 -57.79(19) . . . . ?
C22 C23 C24 C19 60.20(18) . . . . ?
C24 C19 C20 C21 54.96(17) . . . . ?
C25 O1 C37 C32 0.7(2) . . . . ?
C25 O1 C37 C36 -179.34(12) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C25 C30 C31 C32 -0.7(2) . . . . ?
C25 C30 C31 C40 -120.89(16) . . . . ?
C25 C30 C31 C41 119.49(15) . . . . ?
C26 N1 C1 C2 -91.79(16) . . . . ?
C26 N1 C1 C6 88.38(16) . . . . ?
C26 C25 C30 C29 2.0(2) . . . . ?
C26 C25 C30 C31 -177.16(13) . . . . ?
C26 C27 C28 C29 1.6(3) . . . . ?
C26 C27 C28 C39 163.2(2) . . . . ?
C26 C27 C28 C90 -162.3(2) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C27 C28 C39 C38 95.1(3) . . . . ?
C27 C28 C90 C89 -95.7(3) . . . . ?
C28 C29 C30 C25 -1.6(3) . . . . ?
C28 C29 C30 C31 177.64(19) . . . . ?
C29 C28 C39 C38 -103.5(3) . . . . ?
C29 C28 C90 C89 100.3(3) . . . . ?
C29 C30 C31 C32 -179.86(15) . . . . ?
C29 C30 C31 C40 59.9(2) . . . . ?
C29 C30 C31 C41 -59.67(19) . . . . ?
C30 C25 C26 N1 -179.66(13) . . . . ?
C30 C25 C26 C27 -0.7(2) . . . . ?
C30 C31 C32 C33 -179.89(13) . . . . ?
C30 C31 C32 C37 -0.01(19) . . . . ?
C31 C32 C33 C34 179.50(14) . . . . ?
C31 C32 C37 O1 0.0(2) . . . . ?
C31 C32 C37 C36 -179.99(13) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C32 C33 C34 C43 -177.46(15) . . . . ?
C33 C32 C37 O1 179.90(13) . . . . ?
C33 C32 C37 C36 -0.1(2) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C33 C34 C43 C42 -139.40(18) . . . . ?
C34 C35 C36 N2 176.81(14) . . . . ?
C34 C35 C36 C37 0.2(2) . . . . ?
C35 C34 C43 C42 42.4(2) . . . . ?
C35 C36 C37 O1 -179.83(13) . . . . ?
C35 C36 C37 C32 0.2(2) . . . . ?
C37 O1 C25 C26 177.33(12) . . . . ?
C37 O1 C25 C30 -1.4(2) . . . . ?
C37 C32 C33 C34 -0.4(2) . . . . ?
C39 C28 C29 C30 -161.2(3) . . . . ?
C40 C31 C32 C33 -59.54(18) . . . . ?
C40 C31 C32 C37 120.35(15) . . . . ?
C41 C31 C32 C33 59.75(18) . . . . ?
C41 C31 C32 C37 -120.37(15) . . . . ?
C43 C34 C35 C36 177.54(15) . . . . ?
C44 N3 C69 C68 -154.71(13) . . . . ?
C44 N3 C69 C70 26.9(2) . . . . ?
C44 C45 C46 C47 0.5(2) . . . . ?
C44 C45 C50 C51 -101.08(17) . . . . ?
C44 C45 C50 C55 135.02(15) . . . . ?
C44 C49 C62 C63 -149.38(14) . . . . ?
C44 C49 C62 C67 86.39(17) . . . . ?
C45 C44 C49 C48 -0.5(2) . . . . ?
C45 C44 C49 C62 -176.47(13) . . . . ?
C45 C46 C47 C48 -0.6(2) . . . . ?
C45 C46 C47 C56 -179.16(15) . . . . ?
C45 C50 C51 C52 175.38(16) . . . . ?
C45 C50 C55 C54 -177.32(14) . . . . ?
C46 C45 C50 C51 75.34(18) . . . . ?
C46 C45 C50 C55 -48.6(2) . . . . ?
C46 C47 C48 C49 0.1(2) . . . . ?
C46 C47 C56 C57 95.3(2) . . . . ?
C46 C47 C56 C61 -138.91(16) . . . . ?
C47 C48 C49 C44 0.4(2) . . . . ?
C47 C48 C49 C62 176.36(15) . . . . ?
C47 C56 C57 C58 -177.53(17) . . . . ?
C47 C56 C61 C60 177.87(15) . . . . ?
C48 C47 C56 C57 -83.2(2) . . . . ?
C48 C47 C56 C61 42.6(2) . . . . ?
C48 C49 C62 C63 34.7(2) . . . . ?
C48 C49 C62 C67 -89.51(17) . . . . ?
C49 C44 C45 C46 0.0(2) . . . . ?
C49 C44 C45 C50 176.51(13) . . . . ?
C49 C62 C63 C64 178.40(14) . . . . ?
C49 C62 C67 C66 -178.93(14) . . . . ?
C50 C45 C46 C47 -176.00(14) . . . . ?
C50 C51 C52 C53 56.8(2) . . . . ?
C51 C50 C55 C54 58.32(19) . . . . ?
C51 C52 C53 C54 -54.9(3) . . . . ?
C52 C53 C54 C55 55.2(2) . . . . ?
C53 C54 C55 C50 -57.3(2) . . . . ?
C55 C50 C51 C52 -58.1(2) . . . . ?
C56 C47 C48 C49 178.66(15) . . . . ?
C56 C57 C58 C59 -55.0(3) . . . . ?
C57 C56 C61 C60 -55.4(2) . . . . ?
C57 C58 C59 C60 55.1(3) . . . . ?
C58 C59 C60 C61 -56.6(2) . . . . ?
C59 C60 C61 C56 57.2(2) . . . . ?
C61 C56 C57 C58 54.6(2) . . . . ?
C62 C63 C64 C65 60.2(2) . . . . ?
C63 C62 C67 C66 54.12(18) . . . . ?
C63 C64 C65 C66 -57.8(2) . . . . ?
C64 C65 C66 C67 53.6(2) . . . . ?
C65 C66 C67 C62 -52.5(2) . . . . ?
C67 C62 C63 C64 -57.35(18) . . . . ?
C68 O2 C80 C75 -4.2(2) . . . . ?
C68 O2 C80 C79 177.05(13) . . . . ?
C68 C69 C70 C71 -0.9(2) . . . . ?
C68 C73 C74 C75 -6.8(2) . . . . ?
C68 C73 C74 C83 -127.30(17) . . . . ?
C68 C73 C74 C84 112.34(16) . . . . ?
C69 N3 C44 C45 -89.27(17) . . . . ?
C69 N3 C44 C49 93.08(16) . . . . ?
C69 C68 C73 C72 2.0(2) . . . . ?
C69 C68 C73 C74 -175.70(14) . . . . ?
C69 C70 C71 C72 1.7(2) . . . . ?
C69 C70 C71 C82 -179.63(14) . . . . ?
C70 C71 C72 C73 -0.6(2) . . . . ?
C70 C71 C82 C81 34.2(2) . . . . ?
C71 C72 C73 C68 -1.2(2) . . . . ?
C71 C72 C73 C74 176.53(14) . . . . ?
C72 C71 C82 C81 -147.09(16) . . . . ?
C72 C73 C74 C75 175.53(14) . . . . ?
C72 C73 C74 C83 55.0(2) . . . . ?
C72 C73 C74 C84 -65.33(18) . . . . ?
C73 C68 C69 N3 -179.42(13) . . . . ?
C73 C68 C69 C70 -1.0(2) . . . . ?
C73 C74 C75 C76 -177.57(15) . . . . ?
C73 C74 C75 C80 5.2(2) . . . . ?
C74 C75 C76 C77 -176.86(17) . . . . ?
C74 C75 C80 O2 0.0(2) . . . . ?
C74 C75 C80 C79 178.68(14) . . . . ?
C75 C76 C77 C78 -2.4(3) . . . . ?
C75 C76 C77 C86 178.0(2) . . . . ?
C75 C76 C77 C88 -168.2(9) . . . . ?
C76 C75 C80 O2 -177.35(15) . . . . ?
C76 C75 C80 C79 1.4(2) . . . . ?
C76 C77 C78 C79 2.5(3) . . . . ?
C76 C77 C86 C85 83.3(3) . . . . ?
C76 C77 C88 C87 151.0(13) . . . . ?
C77 C78 C79 N4 173.92(17) . . . . ?
C77 C78 C79 C80 -0.7(3) . . . . ?
C78 C77 C86 C85 -96.3(3) . . . . ?
C78 C77 C88 C87 -13(2) . . . . ?
C78 C79 C80 O2 177.55(15) . . . . ?
C78 C79 C80 C75 -1.3(2) . . . . ?
C80 O2 C68 C69 -178.40(13) . . . . ?
C80 O2 C68 C73 2.4(2) . . . . ?
C80 C75 C76 C77 0.5(3) . . . . ?
C82 C71 C72 C73 -179.29(14) . . . . ?
C83 C74 C75 C76 -56.7(2) . . . . ?
C83 C74 C75 C80 126.06(17) . . . . ?
C84 C74 C75 C76 63.4(2) . . . . ?
C84 C74 C75 C80 -113.81(17) . . . . ?
C86 C77 C78 C79 -177.9(2) . . . . ?
C88 C77 C78 C79 165.4(11) . . . . ?
C90 C28 C29 C30 163.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cj1748
_database_code_depnum_ccdc_archive 'CCDC 2456740'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H110 Mg N2 O3'
_chemical_formula_weight         1172.00

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'
Mg Mg 0.0486 0.0363 '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                   17.500(4)
_cell_length_b                   17.780(4)
_cell_length_c                   22.860(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.86(3)
_cell_angle_gamma                90
_cell_volume                     6875(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28099
_cell_measurement_theta_min      0.922
_cell_measurement_theta_max      26.372

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  MX1
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean 13.3000
_diffrn_reflns_number            188359
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.922
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28099
_reflns_number_gt                27361
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.998
_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       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+1.0741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 12852 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         28099
_refine_ls_number_parameters     1573
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.043
_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
Mg1 Mg 0.17786(4) 0.69327(3) 0.01536(3) 0.01905(13) Uani 1 1 d . . . . .
Mg2 Mg 0.82160(4) 0.31652(3) 0.48732(3) 0.01880(12) Uani 1 1 d . . . . .
O1 O 0.15762(8) 0.65485(7) 0.09481(6) 0.0201(3) Uani 1 1 d . . . . .
O2 O 0.08464(8) 0.63348(8) -0.03895(6) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.21893(9) 0.74555(8) -0.05039(6) 0.0246(3) Uani 1 1 d . . . . .
O4 O 0.83812(8) 0.35367(7) 0.40683(6) 0.0208(3) Uani 1 1 d . . . . .
O5 O 0.78577(8) 0.26149(8) 0.55445(6) 0.0242(3) Uani 1 1 d . . . . .
O6 O 0.90480(8) 0.38713(8) 0.53906(6) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.12830(10) 0.78569(9) 0.04901(7) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.25983(10) 0.60633(9) 0.04097(7) 0.0220(3) Uani 1 1 d . . . . .
N3 N 0.88954(9) 0.23250(9) 0.46209(7) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.72744(9) 0.39012(9) 0.45487(7) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.13399(11) 0.86141(10) 0.03079(8) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.08832(11) 0.88535(10) -0.02677(9) 0.0217(4) Uani 1 1 d . . . . .
C3 C 0.10643(12) 0.95386(11) -0.05027(9) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.076249 0.969326 -0.089111 0.030 Uiso 1 1 calc R U . . .
C4 C 0.16751(12) 1.00022(11) -0.01838(9) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.20686(12) 0.97885(11) 0.04017(9) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.245935 1.011512 0.063518 0.028 Uiso 1 1 calc R U . . .
C6 C 0.19105(11) 0.91099(11) 0.06601(9) 0.0216(4) Uani 1 1 d . . . . .
C7 C 0.01804(12) 0.83847(11) -0.06025(9) 0.0225(4) Uani 1 1 d . . . . .
H7 H 0.034717 0.784516 -0.056178 0.027 Uiso 1 1 calc R U . . .
C8 C -0.05006(12) 0.84754(13) -0.02967(10) 0.0299(4) Uani 1 1 d . . . . .
H8A H -0.031724 0.832124 0.013267 0.036 Uiso 1 1 calc R U . . .
H8B H -0.065588 0.901160 -0.030731 0.036 Uiso 1 1 calc R U . . .
C9 C -0.12198(13) 0.80026(13) -0.06095(10) 0.0323(5) Uani 1 1 d . . . . .
H9A H -0.107787 0.746249 -0.057340 0.039 Uiso 1 1 calc R U . . .
H9B H -0.165131 0.808574 -0.040887 0.039 Uiso 1 1 calc R U . . .
C10 C -0.15028(13) 0.82168(13) -0.12773(11) 0.0332(5) Uani 1 1 d . . . . .
H10Q H -0.167536 0.874888 -0.131277 0.040 Uiso 1 1 calc R U . . .
H10R H -0.196158 0.790070 -0.147607 0.040 Uiso 1 1 calc R U . . .
C11 C -0.08415(13) 0.81083(13) -0.15948(10) 0.0329(5) Uani 1 1 d . . . . .
H11G H -0.070417 0.756794 -0.159273 0.039 Uiso 1 1 calc R U . . .
H11H H -0.102764 0.827273 -0.202151 0.039 Uiso 1 1 calc R U . . .
C12 C -0.01075(14) 0.85588(14) -0.12808(10) 0.0341(5) Uani 1 1 d . . . . .
H12W H -0.022869 0.910215 -0.133423 0.041 Uiso 1 1 calc R U . . .
H12X H 0.032242 0.844589 -0.147693 0.041 Uiso 1 1 calc R U . . .
C13 C 0.18954(13) 1.07152(11) -0.04658(9) 0.0266(4) Uani 1 1 d . . . . .
H13 H 0.237504 1.092921 -0.017749 0.032 Uiso 1 1 calc R U . . .
C14 C 0.12404(14) 1.13120(12) -0.05606(11) 0.0326(5) Uani 1 1 d . . . . .
H14A H 0.074586 1.110149 -0.082147 0.039 Uiso 1 1 calc R U . . .
H14B H 0.114180 1.144063 -0.016493 0.039 Uiso 1 1 calc R U . . .
C15 C 0.14599(16) 1.20282(13) -0.08536(13) 0.0422(6) Uani 1 1 d . . . . .
H15A H 0.101260 1.238681 -0.092730 0.051 Uiso 1 1 calc R U . . .
H15B H 0.192194 1.226962 -0.057464 0.051 Uiso 1 1 calc R U . . .
C16 C 0.16544(18) 1.18492(16) -0.14441(12) 0.0485(7) Uani 1 1 d . . . . .
H16A H 0.180954 1.231679 -0.161890 0.058 Uiso 1 1 calc R U . . .
H16B H 0.117918 1.164441 -0.173358 0.058 Uiso 1 1 calc R U . . .
C17 C 0.23222(18) 1.12817(15) -0.13533(12) 0.0463(6) Uani 1 1 d . . . . .
H17A H 0.280989 1.150204 -0.109038 0.056 Uiso 1 1 calc R U . . .
H17B H 0.242510 1.116066 -0.174889 0.056 Uiso 1 1 calc R U . . .
C18 C 0.21110(17) 1.05570(14) -0.10617(12) 0.0392(5) Uani 1 1 d . . . . .
H18A H 0.165913 1.030832 -0.134624 0.047 Uiso 1 1 calc R U . . .
H18B H 0.256667 1.020792 -0.098523 0.047 Uiso 1 1 calc R U . . .
C19 C 0.23613(11) 0.89089(11) 0.13047(9) 0.0227(4) Uani 1 1 d . . . . .
H19 H 0.199869 0.859442 0.147764 0.027 Uiso 1 1 calc R U . . .
C20 C 0.31002(13) 0.84355(13) 0.13346(10) 0.0318(5) Uani 1 1 d . . . . .
H20A H 0.348640 0.873410 0.118246 0.038 Uiso 1 1 calc R U . . .
H20B H 0.295606 0.798703 0.107286 0.038 Uiso 1 1 calc R U . . .
C21 C 0.34780(14) 0.81857(14) 0.19891(10) 0.0361(5) Uani 1 1 d . . . . .
H21A H 0.310711 0.785099 0.212719 0.043 Uiso 1 1 calc R U . . .
H21B H 0.396502 0.789595 0.200148 0.043 Uiso 1 1 calc R U . . .
C22 C 0.36808(14) 0.88528(14) 0.24145(10) 0.0361(5) Uani 1 1 d . . . . .
H22A H 0.410199 0.915365 0.230835 0.043 Uiso 1 1 calc R U . . .
H22B H 0.388517 0.866971 0.283466 0.043 Uiso 1 1 calc R U . . .
C23 C 0.29624(15) 0.93468(14) 0.23778(10) 0.0370(5) Uani 1 1 d . . . . .
H23A H 0.312074 0.979670 0.263552 0.044 Uiso 1 1 calc R U . . .
H23B H 0.256689 0.906562 0.253279 0.044 Uiso 1 1 calc R U . . .
C24 C 0.25900(14) 0.95942(12) 0.17214(10) 0.0325(5) Uani 1 1 d . . . . .
H24A H 0.211365 0.990139 0.170656 0.039 Uiso 1 1 calc R U . . .
H24B H 0.297126 0.990918 0.157718 0.039 Uiso 1 1 calc R U . . .
C25 C 0.11849(10) 0.70054(10) 0.12695(8) 0.0196(3) Uani 1 1 d . . . . .
C26 C 0.10146(11) 0.77204(11) 0.09960(8) 0.0211(4) Uani 1 1 d . . . . .
C27 C 0.06045(12) 0.82095(11) 0.12885(9) 0.0234(4) Uani 1 1 d . . . . .
H27 H 0.045246 0.869113 0.111819 0.028 Uiso 1 1 calc R U . . .
C28 C 0.04131(12) 0.80057(11) 0.18258(9) 0.0264(4) Uani 1 1 d . . . . .
C29 C 0.06372(12) 0.73058(11) 0.20855(9) 0.0244(4) Uani 1 1 d . . . . .
H29 H 0.051587 0.717597 0.245469 0.029 Uiso 1 1 calc R U . . .
C30 C 0.10418(11) 0.67872(10) 0.18077(9) 0.0206(4) Uani 1 1 d . . . . .
C31 C 0.13333(11) 0.60257(10) 0.20962(8) 0.0202(4) Uani 1 1 d . . . . .
C32 C 0.19163(11) 0.56677(10) 0.17806(8) 0.0202(4) Uani 1 1 d . . . . .
C33 C 0.23838(12) 0.50386(11) 0.20246(9) 0.0234(4) Uani 1 1 d . . . . .
H33 H 0.232637 0.481687 0.238898 0.028 Uiso 1 1 calc R U . . .
C34 C 0.29246(12) 0.47415(11) 0.17388(9) 0.0245(4) Uani 1 1 d . . . . .
C35 C 0.30249(12) 0.50674(11) 0.12052(9) 0.0242(4) Uani 1 1 d . . . . .
H35 H 0.340945 0.486448 0.102215 0.029 Uiso 1 1 calc R U . . .
C36 C 0.25696(11) 0.56885(11) 0.09333(9) 0.0215(4) Uani 1 1 d . . . . .
C37 C 0.20184(11) 0.59477(10) 0.12449(9) 0.0204(4) Uani 1 1 d . . . . .
C38 C 0.0458(3) 0.92647(15) 0.23336(15) 0.0623(9) Uani 1 1 d D U . . .
H38A H 0.059044 0.950306 0.198571 0.093 Uiso 1 1 calc R U . . .
H38B H 0.094569 0.913387 0.263727 0.093 Uiso 1 1 calc R U . . .
H38C H 0.014663 0.961422 0.251079 0.093 Uiso 1 1 calc R U . . .
C39 C -0.00155(16) 0.85634(13) 0.21298(11) 0.0378(5) Uani 1 1 d D . . . .
H39A H -0.052267 0.870307 0.184345 0.045 Uiso 1 1 calc R U . . .
H39B H -0.013781 0.832002 0.248464 0.045 Uiso 1 1 calc R U . . .
C40 C 0.06185(13) 0.55051(12) 0.20493(11) 0.0302(4) Uani 1 1 d . . . . .
H40A H 0.035097 0.542131 0.162212 0.045 Uiso 1 1 calc R U . . .
H40B H 0.024987 0.573970 0.225279 0.045 Uiso 1 1 calc R U . . .
H40C H 0.079893 0.502247 0.224293 0.045 Uiso 1 1 calc R U . . .
C41 C 0.17544(13) 0.61507(12) 0.27682(9) 0.0289(4) Uani 1 1 d . . . . .
H41A H 0.195081 0.566859 0.295514 0.043 Uiso 1 1 calc R U . . .
H41B H 0.138110 0.636645 0.297662 0.043 Uiso 1 1 calc R U . . .
H41C H 0.219917 0.649677 0.280043 0.043 Uiso 1 1 calc R U . . .
C42 C 0.32416(13) 0.36622(12) 0.25241(10) 0.0292(4) Uani 1 1 d . . . . .
H42A H 0.268590 0.350634 0.241097 0.044 Uiso 1 1 calc R U . . .
H42B H 0.333263 0.400388 0.287156 0.044 Uiso 1 1 calc R U . . .
H42C H 0.358004 0.321804 0.263203 0.044 Uiso 1 1 calc R U . . .
C43 C 0.34382(13) 0.40646(12) 0.19911(10) 0.0292(4) Uani 1 1 d . . . . .
H43A H 0.399544 0.423320 0.211869 0.035 Uiso 1 1 calc R U . . .
H43B H 0.339709 0.369605 0.165983 0.035 Uiso 1 1 calc R U . . .
C44 C 0.32294(12) 0.58493(11) 0.01534(9) 0.0231(4) Uani 1 1 d . . . . .
C45 C 0.39952(12) 0.61431(12) 0.03896(9) 0.0260(4) Uani 1 1 d . . . . .
C46 C 0.46035(13) 0.59447(14) 0.01256(10) 0.0323(5) Uani 1 1 d . . . . .
H46 H 0.511780 0.614152 0.029319 0.039 Uiso 1 1 calc R U . . .
C47 C 0.44857(14) 0.54725(15) -0.03704(10) 0.0364(5) Uani 1 1 d . . . . .
C48 C 0.37254(14) 0.51900(14) -0.06025(10) 0.0337(5) Uani 1 1 d . . . . .
H48 H 0.363072 0.486786 -0.094520 0.040 Uiso 1 1 calc R U . . .
C49 C 0.30965(13) 0.53605(12) -0.03525(9) 0.0266(4) Uani 1 1 d . . . . .
C50 C 0.41784(12) 0.66884(13) 0.09212(10) 0.0291(4) Uani 1 1 d . . . . .
H50 H 0.366897 0.681718 0.101919 0.035 Uiso 1 1 calc R U . . .
C51 C 0.47263(15) 0.63370(15) 0.14849(11) 0.0390(5) Uani 1 1 d . . . . .
H51A H 0.447846 0.588396 0.159750 0.059 Uiso 1 1 calc R U . . .
H51B H 0.482154 0.669899 0.181907 0.059 Uiso 1 1 calc R U . . .
H51C H 0.522996 0.620274 0.139946 0.059 Uiso 1 1 calc R U . . .
C52 C 0.45411(16) 0.74190(15) 0.07618(12) 0.0409(5) Uani 1 1 d . . . . .
H52A H 0.505602 0.731126 0.068502 0.061 Uiso 1 1 calc R U . . .
H52B H 0.461024 0.777350 0.109955 0.061 Uiso 1 1 calc R U . . .
H52C H 0.418942 0.763998 0.039862 0.061 Uiso 1 1 calc R U . . .
C53 C 0.51893(16) 0.5294(2) -0.06279(13) 0.0488(7) Uani 1 1 d . . . . .
H53 H 0.552522 0.575644 -0.054435 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5696(2) 0.4691(3) -0.02716(17) 0.0780(13) Uani 1 1 d . . . . .
H54A H 0.583479 0.482512 0.015867 0.117 Uiso 1 1 calc R U . . .
H54B H 0.617939 0.463937 -0.040945 0.117 Uiso 1 1 calc R U . . .
H54C H 0.540630 0.421409 -0.033002 0.117 Uiso 1 1 calc R U . . .
C55 C 0.49950(17) 0.5211(2) -0.12927(13) 0.0510(7) Uani 1 1 d . . . . .
H55A H 0.469625 0.474449 -0.141033 0.076 Uiso 1 1 calc R U . . .
H55B H 0.548446 0.519183 -0.142553 0.076 Uiso 1 1 calc R U . . .
H55C H 0.467547 0.564000 -0.148312 0.076 Uiso 1 1 calc R U . . .
C56 C 0.22812(13) 0.50304(12) -0.06132(10) 0.0280(4) Uani 1 1 d . . . . .
H56 H 0.188856 0.539249 -0.052397 0.034 Uiso 1 1 calc R U . . .
C57 C 0.21756(16) 0.42804(13) -0.03084(11) 0.0373(5) Uani 1 1 d . . . . .
H57A H 0.255405 0.391149 -0.038586 0.056 Uiso 1 1 calc R U . . .
H57B H 0.163615 0.409457 -0.047384 0.056 Uiso 1 1 calc R U . . .
H57C H 0.226933 0.435716 0.012883 0.056 Uiso 1 1 calc R U . . .
C58 C 0.20749(14) 0.49217(13) -0.13022(10) 0.0335(5) Uani 1 1 d . . . . .
H58A H 0.217091 0.539170 -0.149569 0.050 Uiso 1 1 calc R U . . .
H58B H 0.151657 0.478218 -0.144831 0.050 Uiso 1 1 calc R U . . .
H58C H 0.240544 0.452184 -0.140229 0.050 Uiso 1 1 calc R U . . .
C59 C 0.05245(12) 0.57071(12) -0.01075(10) 0.0266(4) Uani 1 1 d . . . . .
H59A H 0.023590 0.589670 0.018254 0.032 Uiso 1 1 calc R U . . .
H59B H 0.095359 0.536924 0.010962 0.032 Uiso 1 1 calc R U . . .
C60 C -0.00343(13) 0.52954(12) -0.06299(10) 0.0299(4) Uani 1 1 d . . . . .
H60A H -0.048900 0.507848 -0.050490 0.036 Uiso 1 1 calc R U . . .
H60B H 0.024271 0.488970 -0.078985 0.036 Uiso 1 1 calc R U . . .
C61 C -0.02984(13) 0.59217(12) -0.10954(10) 0.0293(4) Uani 1 1 d . . . . .
H61A H -0.050410 0.571649 -0.150854 0.035 Uiso 1 1 calc R U . . .
H61B H -0.070608 0.624536 -0.099335 0.035 Uiso 1 1 calc R U . . .
C62 C 0.04685(12) 0.63426(11) -0.10348(9) 0.0251(4) Uani 1 1 d . . . . .
H62A H 0.080287 0.608750 -0.126409 0.030 Uiso 1 1 calc R U . . .
H62B H 0.036672 0.686468 -0.118524 0.030 Uiso 1 1 calc R U . . .
C63 C 0.22846(13) 0.70886(12) -0.10491(9) 0.0269(4) Uani 1 1 d . . . . .
H63A H 0.188883 0.727603 -0.141056 0.032 Uiso 1 1 calc R U . . .
H63B H 0.222536 0.653681 -0.102240 0.032 Uiso 1 1 calc R U . . .
C64 C 0.31122(13) 0.72903(13) -0.10801(10) 0.0305(4) Uani 1 1 d . . . . .
H64A H 0.316368 0.726580 -0.150095 0.037 Uiso 1 1 calc R U . . .
H64B H 0.350885 0.695278 -0.082195 0.037 Uiso 1 1 calc R U . . .
C65 C 0.32034(12) 0.80981(12) -0.08401(9) 0.0274(4) Uani 1 1 d . . . . .
H65A H 0.375809 0.820172 -0.061897 0.033 Uiso 1 1 calc R U . . .
H65B H 0.304003 0.846395 -0.117548 0.033 Uiso 1 1 calc R U . . .
C66 C 0.26618(14) 0.81410(13) -0.04177(11) 0.0351(5) Uani 1 1 d . . . . .
H66A H 0.297739 0.818040 0.000766 0.042 Uiso 1 1 calc R U . . .
H66B H 0.231463 0.858773 -0.051409 0.042 Uiso 1 1 calc R U . . .
C67 C 0.88919(11) 0.15526(10) 0.47826(8) 0.0202(4) Uani 1 1 d . . . . .
C68 C 0.83384(11) 0.10529(11) 0.44156(8) 0.0205(4) Uani 1 1 d . . . . .
C69 C 0.82516(11) 0.03258(11) 0.46220(9) 0.0219(4) Uani 1 1 d . . . . .
H69 H 0.787998 -0.000436 0.437256 0.026 Uiso 1 1 calc R U . . .
C70 C 0.86954(12) 0.00710(11) 0.51844(9) 0.0231(4) Uani 1 1 d . . . . .
C71 C 0.92603(12) 0.05550(11) 0.55230(9) 0.0233(4) Uani 1 1 d . . . . .
H71 H 0.958139 0.038390 0.589989 0.028 Uiso 1 1 calc R U . . .
C72 C 0.93770(11) 0.12827(10) 0.53335(9) 0.0210(4) Uani 1 1 d . . . . .
C73 C 0.85761(12) -0.06931(11) 0.54492(9) 0.0242(4) Uani 1 1 d . . . . .
H73 H 0.911191 -0.091374 0.562312 0.029 Uiso 1 1 calc R U . . .
C74 C 0.81086(15) -0.12573(12) 0.49911(10) 0.0328(5) Uani 1 1 d . . . . .
H74A H 0.838046 -0.133467 0.466564 0.039 Uiso 1 1 calc R U . . .
H74B H 0.757663 -0.105045 0.480468 0.039 Uiso 1 1 calc R U . . .
C75 C 0.80244(16) -0.20146(12) 0.52883(11) 0.0373(5) Uani 1 1 d . . . . .
H75A H 0.770495 -0.236085 0.498245 0.045 Uiso 1 1 calc R U . . .
H75B H 0.855341 -0.224204 0.544711 0.045 Uiso 1 1 calc R U . . .
C76 C 0.76280(16) -0.19113(14) 0.58033(12) 0.0413(6) Uani 1 1 d . . . . .
H76A H 0.760083 -0.240195 0.600166 0.050 Uiso 1 1 calc R U . . .
H76B H 0.708088 -0.172793 0.563817 0.050 Uiso 1 1 calc R U . . .
C77 C 0.80838(16) -0.13510(14) 0.62701(11) 0.0388(5) Uani 1 1 d . . . . .
H77A H 0.861208 -0.155913 0.646632 0.047 Uiso 1 1 calc R U . . .
H77B H 0.779818 -0.127210 0.658707 0.047 Uiso 1 1 calc R U . . .
C78 C 0.81794(14) -0.05967(13) 0.59738(10) 0.0327(5) Uani 1 1 d . . . . .
H78A H 0.850353 -0.025539 0.628138 0.039 Uiso 1 1 calc R U . . .
H78B H 0.765310 -0.036252 0.581818 0.039 Uiso 1 1 calc R U . . .
C79 C 0.78369(11) 0.13002(11) 0.37980(9) 0.0230(4) Uani 1 1 d . . . . .
H79 H 0.787450 0.186057 0.378015 0.028 Uiso 1 1 calc R U . . .
C80 C 0.81638(13) 0.09796(14) 0.32866(9) 0.0310(4) Uani 1 1 d . . . . .
H80A H 0.872924 0.111412 0.335844 0.037 Uiso 1 1 calc R U . . .
H80B H 0.812187 0.042426 0.328286 0.037 Uiso 1 1 calc R U . . .
C81 C 0.77006(15) 0.12941(16) 0.26736(10) 0.0401(5) Uani 1 1 d . . . . .
H81A H 0.776792 0.184675 0.266959 0.048 Uiso 1 1 calc R U . . .
H81B H 0.791181 0.107783 0.234779 0.048 Uiso 1 1 calc R U . . .
C82 C 0.68228(16) 0.11043(15) 0.25558(10) 0.0404(6) Uani 1 1 d . . . . .
H82A H 0.652978 0.133206 0.216793 0.048 Uiso 1 1 calc R U . . .
H82B H 0.675132 0.055226 0.252249 0.048 Uiso 1 1 calc R U . . .
C83 C 0.64913(13) 0.13982(14) 0.30657(11) 0.0360(5) Uani 1 1 d . . . . .
H83A H 0.593170 0.124236 0.299326 0.043 Uiso 1 1 calc R U . . .
H83B H 0.650874 0.195478 0.306839 0.043 Uiso 1 1 calc R U . . .
C84 C 0.69602(12) 0.11009(13) 0.36825(10) 0.0290(4) Uani 1 1 d . . . . .
H84A H 0.674632 0.132176 0.400524 0.035 Uiso 1 1 calc R U . . .
H84B H 0.690055 0.054788 0.369483 0.035 Uiso 1 1 calc R U . . .
C85 C 1.00502(11) 0.17478(11) 0.57124(9) 0.0225(4) Uani 1 1 d . . . . .
H85 H 1.000121 0.226924 0.554294 0.027 Uiso 1 1 calc R U . . .
C86 C 1.08493(12) 0.14239(12) 0.56636(10) 0.0288(4) Uani 1 1 d . . . . .
H86A H 1.088794 0.089169 0.579527 0.035 Uiso 1 1 calc R U . . .
H86B H 1.087044 0.143702 0.523507 0.035 Uiso 1 1 calc R U . . .
C87 C 1.15554(13) 0.18603(14) 0.60486(10) 0.0326(5) Uani 1 1 d . . . . .
H87A H 1.205331 0.161828 0.601825 0.039 Uiso 1 1 calc R U . . .
H87B H 1.154903 0.238078 0.589359 0.039 Uiso 1 1 calc R U . . .
C88 C 1.15237(12) 0.18785(12) 0.67106(10) 0.0294(4) Uani 1 1 d . . . . .
H88A H 1.157235 0.136038 0.687461 0.035 Uiso 1 1 calc R U . . .
H88B H 1.197356 0.217687 0.695029 0.035 Uiso 1 1 calc R U . . .
C89 C 1.07513(12) 0.22234(12) 0.67694(9) 0.0267(4) Uani 1 1 d . . . . .
H89A H 1.072684 0.275655 0.664109 0.032 Uiso 1 1 calc R U . . .
H89B H 1.073320 0.220864 0.719854 0.032 Uiso 1 1 calc R U . . .
C90 C 1.00358(12) 0.18002(11) 0.63812(9) 0.0246(4) Uani 1 1 d . . . . .
H90A H 0.954575 0.205987 0.640870 0.030 Uiso 1 1 calc R U . . .
H90B H 1.002490 0.128588 0.654489 0.030 Uiso 1 1 calc R U . . .
C91 C 0.89069(11) 0.31640(11) 0.38105(8) 0.0199(3) Uani 1 1 d . . . . .
C92 C 0.92051(11) 0.25076(10) 0.41443(8) 0.0205(4) Uani 1 1 d . . . . .
C93 C 0.97822(11) 0.21203(11) 0.39300(9) 0.0229(4) Uani 1 1 d . . . . .
H93 H 1.002577 0.168664 0.414052 0.027 Uiso 1 1 calc R U . . .
C94 C 1.00048(12) 0.23605(11) 0.34134(9) 0.0243(4) Uani 1 1 d . . . . .
C95 C 0.96418(12) 0.29845(11) 0.30872(9) 0.0247(4) Uani 1 1 d . . . . .
H95 H 0.978594 0.313293 0.273083 0.030 Uiso 1 1 calc R U . . .
C96 C 0.90641(11) 0.33965(10) 0.32806(9) 0.0209(4) Uani 1 1 d . . . . .
C97 C 0.86140(11) 0.40506(11) 0.29084(9) 0.0217(4) Uani 1 1 d . . . . .
C98 C 0.79511(11) 0.43299(11) 0.31814(9) 0.0212(4) Uani 1 1 d . . . . .
C99 C 0.73811(12) 0.48565(11) 0.28841(9) 0.0257(4) Uani 1 1 d . . . . .
H99 H 0.741183 0.506132 0.250699 0.031 Uiso 1 1 calc R U . . .
C100 C 0.67727(12) 0.50800(12) 0.31373(9) 0.0263(4) Uani 1 1 d . . . . .
C101 C 0.67178(12) 0.47910(11) 0.36943(9) 0.0246(4) Uani 1 1 d . . . . .
H101 H 0.630404 0.495730 0.386250 0.030 Uiso 1 1 calc R U . . .
C102 C 0.72648(11) 0.42585(10) 0.40094(9) 0.0211(4) Uani 1 1 d . . . . .
C103 C 0.78694(11) 0.40646(10) 0.37275(9) 0.0201(4) Uani 1 1 d . . . . .
C104 C 1.02817(16) 0.12568(15) 0.28023(12) 0.0433(6) Uani 1 1 d . . . . .
H10K H 0.988702 0.143151 0.244195 0.065 Uiso 1 1 calc R U . . .
H10L H 1.003166 0.091230 0.303207 0.065 Uiso 1 1 calc R U . . .
H10M H 1.070754 0.099421 0.267902 0.065 Uiso 1 1 calc R U . . .
C105 C 1.06209(12) 0.19268(12) 0.31957(10) 0.0281(4) Uani 1 1 d . . . . .
H10A H 1.103260 0.174756 0.355093 0.034 Uiso 1 1 calc R U . . .
H10B H 1.087750 0.226896 0.296198 0.034 Uiso 1 1 calc R U . . .
C106 C 0.82421(13) 0.37690(12) 0.22595(9) 0.0296(4) Uani 1 1 d . . . . .
H10H H 0.788772 0.334612 0.227281 0.044 Uiso 1 1 calc R U . . .
H10I H 0.866110 0.360415 0.207485 0.044 Uiso 1 1 calc R U . . .
H10J H 0.794110 0.417776 0.201845 0.044 Uiso 1 1 calc R U . . .
C107 C 0.91874(13) 0.47000(12) 0.28866(11) 0.0294(4) Uani 1 1 d . . . . .
H10E H 0.889927 0.510951 0.263794 0.044 Uiso 1 1 calc R U . . .
H10F H 0.960836 0.451992 0.271005 0.044 Uiso 1 1 calc R U . . .
H10G H 0.941983 0.488427 0.329780 0.044 Uiso 1 1 calc R U . . .
C108 C 0.64295(14) 0.64410(14) 0.28611(13) 0.0417(6) Uani 1 1 d . . . . .
H10N H 0.687194 0.649950 0.267501 0.063 Uiso 1 1 calc R U . . .
H10O H 0.660209 0.657716 0.329030 0.063 Uiso 1 1 calc R U . . .
H10P H 0.599387 0.677035 0.265618 0.063 Uiso 1 1 calc R U . . .
C109 C 0.61533(12) 0.56347(12) 0.28026(10) 0.0297(4) Uani 1 1 d . . . . .
H10C H 0.599739 0.549762 0.236838 0.036 Uiso 1 1 calc R U . . .
H10D H 0.567828 0.559068 0.296004 0.036 Uiso 1 1 calc R U . . .
C110 C 0.66339(11) 0.40789(10) 0.48069(9) 0.0212(4) Uani 1 1 d . . . . .
C111 C 0.67267(12) 0.46277(11) 0.52652(9) 0.0238(4) Uani 1 1 d . . . . .
C112 C 0.60981(12) 0.47822(11) 0.55232(10) 0.0254(4) Uani 1 1 d . . . . .
H112 H 0.616872 0.515229 0.583224 0.030 Uiso 1 1 calc R U . . .
C113 C 0.53755(12) 0.44134(11) 0.53433(9) 0.0249(4) Uani 1 1 d . . . . .
C114 C 0.52969(12) 0.38656(11) 0.48926(9) 0.0252(4) Uani 1 1 d . . . . .
H114 H 0.480991 0.360270 0.476446 0.030 Uiso 1 1 calc R U . . .
C115 C 0.59048(12) 0.36909(11) 0.46246(9) 0.0239(4) Uani 1 1 d . . . . .
C116 C 0.74948(13) 0.50655(12) 0.54774(10) 0.0295(4) Uani 1 1 d . . . . .
H116 H 0.791886 0.476864 0.536165 0.035 Uiso 1 1 calc R U . . .
C117 C 0.77508(13) 0.51825(13) 0.61625(11) 0.0336(5) Uani 1 1 d . . . . .
H11D H 0.827975 0.540704 0.627508 0.050 Uiso 1 1 calc R U . . .
H11E H 0.776091 0.469678 0.636696 0.050 Uiso 1 1 calc R U . . .
H11F H 0.737566 0.551881 0.628473 0.050 Uiso 1 1 calc R U . . .
C118 C 0.74366(18) 0.58249(15) 0.51546(13) 0.0459(6) Uani 1 1 d . . . . .
H11A H 0.703432 0.613527 0.526782 0.069 Uiso 1 1 calc R U . . .
H11B H 0.728904 0.574497 0.471581 0.069 Uiso 1 1 calc R U . . .
H11C H 0.794900 0.608096 0.527350 0.069 Uiso 1 1 calc R U . . .
C119 C 0.46817(12) 0.45881(12) 0.56105(10) 0.0289(4) Uani 1 1 d . . . . .
H119 H 0.446869 0.409676 0.571173 0.035 Uiso 1 1 calc R U . . .
C120 C 0.49123(13) 0.50477(15) 0.61929(11) 0.0349(5) Uani 1 1 d . . . . .
H12K H 0.535509 0.480270 0.648009 0.052 Uiso 1 1 calc R U . . .
H12L H 0.445994 0.508138 0.637062 0.052 Uiso 1 1 calc R U . . .
H12M H 0.507017 0.555442 0.610201 0.052 Uiso 1 1 calc R U . . .
C121 C 0.40190(14) 0.49799(18) 0.51499(12) 0.0431(6) Uani 1 1 d . . . . .
H12T H 0.420720 0.546666 0.504170 0.065 Uiso 1 1 calc R U . . .
H12U H 0.356902 0.505884 0.532448 0.065 Uiso 1 1 calc R U . . .
H12V H 0.385388 0.466659 0.478660 0.065 Uiso 1 1 calc R U . . .
C122 C 0.57761(12) 0.30765(13) 0.41426(10) 0.0290(4) Uani 1 1 d . . . . .
H122 H 0.630432 0.293604 0.408295 0.035 Uiso 1 1 calc R U . . .
C123 C 0.52635(18) 0.33528(15) 0.35378(11) 0.0444(6) Uani 1 1 d . . . . .
H12Q H 0.473132 0.346580 0.357813 0.067 Uiso 1 1 calc R U . . .
H12R H 0.523237 0.296174 0.323046 0.067 Uiso 1 1 calc R U . . .
H12S H 0.549726 0.380864 0.341578 0.067 Uiso 1 1 calc R U . . .
C124 C 0.54073(15) 0.23694(13) 0.43337(11) 0.0367(5) Uani 1 1 d . . . . .
H12N H 0.569050 0.223352 0.474799 0.055 Uiso 1 1 calc R U . . .
H12O H 0.544425 0.195534 0.405929 0.055 Uiso 1 1 calc R U . . .
H12P H 0.485055 0.246568 0.431631 0.055 Uiso 1 1 calc R U . . .
C125 C 0.74169(14) 0.19087(13) 0.54255(11) 0.0340(5) Uani 1 1 d . . . . .
H12I H 0.778462 0.147566 0.548999 0.041 Uiso 1 1 calc R U . . .
H12J H 0.708865 0.189546 0.500272 0.041 Uiso 1 1 calc R U . . .
C126 C 0.68973(12) 0.18760(12) 0.58645(9) 0.0272(4) Uani 1 1 d . . . . .
H12C H 0.711753 0.152239 0.619984 0.033 Uiso 1 1 calc R U . . .
H12D H 0.635448 0.171453 0.565579 0.033 Uiso 1 1 calc R U . . .
C127 C 0.68986(13) 0.26807(13) 0.61005(10) 0.0307(4) Uani 1 1 d . . . . .
H12G H 0.647222 0.298412 0.583715 0.037 Uiso 1 1 calc R U . . .
H12H H 0.683665 0.268792 0.651898 0.037 Uiso 1 1 calc R U . . .
C128 C 0.77067(13) 0.29646(12) 0.60783(10) 0.0276(4) Uani 1 1 d . . . . .
H12A H 0.770677 0.351953 0.604311 0.033 Uiso 1 1 calc R U . . .
H12B H 0.811299 0.281447 0.644709 0.033 Uiso 1 1 calc R U . . .
C129 C 0.93470(12) 0.45108(11) 0.51121(9) 0.0254(4) Uani 1 1 d . . . . .
H12E H 0.890567 0.480914 0.486100 0.030 Uiso 1 1 calc R U . . .
H12F H 0.968997 0.433803 0.485525 0.030 Uiso 1 1 calc R U . . .
C130 C 0.98148(13) 0.49703(12) 0.56418(10) 0.0298(4) Uani 1 1 d . . . . .
H13C H 0.946806 0.531473 0.579725 0.036 Uiso 1 1 calc R U . . .
H13D H 1.023599 0.526528 0.553017 0.036 Uiso 1 1 calc R U . . .
C131 C 1.01602(13) 0.43592(13) 0.61010(10) 0.0318(5) Uani 1 1 d . . . . .
H13E H 1.061659 0.410808 0.600251 0.038 Uiso 1 1 calc R U . . .
H13F H 1.032561 0.456439 0.651697 0.038 Uiso 1 1 calc R U . . .
C132 C 0.94627(12) 0.38272(12) 0.60266(9) 0.0280(4) Uani 1 1 d . . . . .
H13A H 0.964634 0.330740 0.613796 0.034 Uiso 1 1 calc R U . . .
H13B H 0.911500 0.398644 0.628395 0.034 Uiso 1 1 calc R U . . .
C133 C 0.4309(2) 0.23122(19) 0.57543(16) 0.0617(8) Uani 1 1 d . . . . .
H13G H 0.390493 0.244041 0.596563 0.093 Uiso 1 1 calc R U . . .
H13H H 0.405392 0.210650 0.535418 0.093 Uiso 1 1 calc R U . . .
H13I H 0.460686 0.276534 0.570785 0.093 Uiso 1 1 calc R U . . .
C134 C 0.48646(15) 0.17346(14) 0.61162(12) 0.0374(5) Uani 1 1 d . . . . .
C135 C 0.53580(15) 0.19097(14) 0.66852(12) 0.0401(5) Uani 1 1 d . . . . .
H135 H 0.534525 0.240171 0.684439 0.048 Uiso 1 1 calc R U . . .
C136 C 0.58609(14) 0.13817(16) 0.70177(12) 0.0410(6) Uani 1 1 d . . . . .
H136 H 0.619165 0.151135 0.740302 0.049 Uiso 1 1 calc R U . . .
C137 C 0.58866(14) 0.06664(15) 0.67944(12) 0.0399(5) Uani 1 1 d . . . . .
H137 H 0.623749 0.030289 0.702249 0.048 Uiso 1 1 calc R U . . .
C138 C 0.53965(14) 0.04795(13) 0.62339(12) 0.0361(5) Uani 1 1 d . . . . .
H138 H 0.540765 -0.001564 0.608023 0.043 Uiso 1 1 calc R U . . .
C139 C 0.48915(14) 0.10105(14) 0.58973(11) 0.0337(5) Uani 1 1 d . . . . .
H139 H 0.456045 0.087756 0.551295 0.040 Uiso 1 1 calc R U . . .
C140 C 0.34169(16) 0.31510(16) 0.84903(12) 0.0433(6) Uani 1 1 d . . . . .
H14F H 0.353830 0.261208 0.851837 0.065 Uiso 1 1 calc R U . . .
H14G H 0.291230 0.323862 0.859059 0.065 Uiso 1 1 calc R U . . .
H14H H 0.383737 0.342730 0.877474 0.065 Uiso 1 1 calc R U . . .
C141 C 0.33595(14) 0.34197(12) 0.78561(11) 0.0347(5) Uani 1 1 d . . . . .
C142 C 0.26334(14) 0.35645(14) 0.74483(12) 0.0391(5) Uani 1 1 d . . . . .
H142 H 0.216116 0.351560 0.757739 0.047 Uiso 1 1 calc R U . . .
C143 C 0.25890(15) 0.37791(15) 0.68569(12) 0.0428(6) Uani 1 1 d . . . . .
H143 H 0.208876 0.387504 0.658521 0.051 Uiso 1 1 calc R U . . .
C144 C 0.32735(16) 0.38539(15) 0.66608(12) 0.0422(6) Uani 1 1 d . . . . .
H144 H 0.324438 0.399667 0.625517 0.051 Uiso 1 1 calc R U . . .
C145 C 0.39983(16) 0.37181(16) 0.70629(13) 0.0439(6) Uani 1 1 d . . . . .
H145 H 0.447045 0.376977 0.693411 0.053 Uiso 1 1 calc R U . . .
C146 C 0.40366(14) 0.35071(15) 0.76529(12) 0.0395(5) Uani 1 1 d . . . . .
H146 H 0.453856 0.342010 0.792510 0.047 Uiso 1 1 calc R U . . .
C147 C 0.71052(16) 0.66135(15) 0.87917(11) 0.0412(5) Uani 1 1 d . . . . .
H14C H 0.764149 0.642383 0.896420 0.062 Uiso 1 1 calc R U . . .
H14D H 0.672516 0.629909 0.892905 0.062 Uiso 1 1 calc R U . . .
H14E H 0.706750 0.713312 0.892471 0.062 Uiso 1 1 calc R U . . .
C148 C 0.69227(14) 0.65899(12) 0.81108(10) 0.0310(4) Uani 1 1 d . . . . .
C149 C 0.61438(13) 0.65443(13) 0.77647(11) 0.0335(5) Uani 1 1 d . . . . .
H149 H 0.572827 0.650125 0.796081 0.040 Uiso 1 1 calc R U . . .
C150 C 0.59658(13) 0.65610(13) 0.71382(11) 0.0345(5) Uani 1 1 d . . . . .
H150 H 0.543087 0.653195 0.690870 0.041 Uiso 1 1 calc R U . . .
C151 C 0.65673(14) 0.66199(13) 0.68442(11) 0.0353(5) Uani 1 1 d . . . . .
H151 H 0.644672 0.663692 0.641482 0.042 Uiso 1 1 calc R U . . .
C152 C 0.73456(14) 0.66536(13) 0.71861(12) 0.0360(5) Uani 1 1 d . . . . .
H152 H 0.776151 0.669184 0.699000 0.043 Uiso 1 1 calc R U . . .
C153 C 0.75189(13) 0.66320(13) 0.78102(11) 0.0337(5) Uani 1 1 d . . . . .
H153 H 0.805523 0.664605 0.803834 0.040 Uiso 1 1 calc R U . . .
C154 C 0.6005(2) 0.7863(3) -0.02564(15) 0.0732(11) Uani 1 1 d D U . . .
H15C H 0.586326 0.734163 -0.019290 0.110 Uiso 1 1 calc R U . . .
H15D H 0.597875 0.816718 0.009526 0.110 Uiso 1 1 calc R U . . .
H15E H 0.654390 0.787853 -0.030841 0.110 Uiso 1 1 calc R U . . .
C155 C 0.54316(16) 0.81753(18) -0.08200(12) 0.0471(6) Uani 1 1 d D U . . .
C156 C 0.50874(16) 0.76959(15) -0.12914(12) 0.0411(5) Uani 1 1 d D U . . .
H156 H 0.520645 0.717405 -0.125289 0.049 Uiso 1 1 calc R U . . .
C157 C 0.45778(16) 0.79563(17) -0.18133(13) 0.0461(6) Uani 1 1 d D U . . .
H157 H 0.435983 0.761660 -0.213330 0.055 Uiso 1 1 calc R U . . .
C158 C 0.4379(2) 0.8715(2) -0.18755(16) 0.0605(8) Uani 1 1 d D U . . .
H158 H 0.402258 0.890438 -0.223065 0.073 Uiso 1 1 calc R U . . .
C159 C 0.4734(2) 0.91910(18) -0.13851(18) 0.0661(9) Uani 1 1 d D U . . .
H159 H 0.461077 0.971235 -0.141279 0.079 Uiso 1 1 calc R U . . .
C160 C 0.5240(2) 0.89263(18) -0.08796(16) 0.0576(8) Uani 1 1 d D U . . .
H160 H 0.546844 0.926348 -0.056010 0.069 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
Mg1 O3 2.0478(16) . ?
Mg1 O1 2.0544(15) . ?
Mg1 O2 2.0723(16) . ?
Mg1 N2 2.0880(18) . ?
Mg1 N1 2.0942(18) . ?
Mg2 O4 2.0442(15) . ?
Mg2 O5 2.0490(16) . ?
Mg2 O6 2.0525(16) . ?
Mg2 N3 2.0808(17) . ?
Mg2 N4 2.0860(17) . ?
O1 C25 1.388(2) . ?
O1 C37 1.390(2) . ?
O2 C62 1.454(2) . ?
O2 C59 1.471(2) . ?
O3 C63 1.454(2) . ?
O3 C66 1.458(3) . ?
O4 C91 1.382(2) . ?
O4 C103 1.390(2) . ?
O5 C128 1.453(2) . ?
O5 C125 1.462(3) . ?
O6 C132 1.451(2) . ?
O6 C129 1.464(2) . ?
N1 C26 1.377(3) . ?
N1 C1 1.420(2) . ?
N2 C36 1.382(3) . ?
N2 C44 1.428(3) . ?
N3 C92 1.375(3) . ?
N3 C67 1.423(2) . ?
N4 C102 1.383(2) . ?
N4 C110 1.430(2) . ?
C1 C6 1.418(3) . ?
C1 C2 1.418(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.520(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 C13 1.516(3) . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C19 1.525(3) . ?
C7 C12 1.534(3) . ?
C7 C8 1.537(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.530(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.528(3) . ?
C10 H10Q 0.9900 . ?
C10 H10R 0.9900 . ?
C11 C12 1.528(3) . ?
C11 H11G 0.9900 . ?
C11 H11H 0.9900 . ?
C12 H12W 0.9900 . ?
C12 H12X 0.9900 . ?
C13 C18 1.530(3) . ?
C13 C14 1.536(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.533(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.517(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.539(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(3) . ?
C19 C24 1.535(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.538(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.517(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.539(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.373(3) . ?
C25 C26 1.414(3) . ?
C26 C27 1.402(3) . ?
C27 C28 1.401(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(3) . ?
C28 C39 1.515(3) . ?
C29 C30 1.409(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.535(2) . ?
C31 C32 1.531(3) . ?
C31 C40 1.538(3) . ?
C31 C41 1.540(3) . ?
C32 C37 1.375(3) . ?
C32 C33 1.413(3) . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(3) . ?
C34 C43 1.524(3) . ?
C35 C36 1.410(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.415(3) . ?
C38 C39 1.504(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.526(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.410(3) . ?
C44 C49 1.417(3) . ?
C45 C46 1.397(3) . ?
C45 C50 1.523(3) . ?
C46 C47 1.383(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 C53 1.528(3) . ?
C48 C49 1.397(3) . ?
C48 H48 0.9500 . ?
C49 C56 1.516(3) . ?
C50 C51 1.529(3) . ?
C50 C52 1.530(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.477(4) . ?
C53 C54 1.492(4) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.535(3) . ?
C56 C57 1.538(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.523(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.528(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.512(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.511(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.531(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.518(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.410(3) . ?
C67 C68 1.419(3) . ?
C68 C69 1.398(3) . ?
C68 C79 1.524(3) . ?
C69 C70 1.396(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(3) . ?
C70 C73 1.523(3) . ?
C71 C72 1.396(3) . ?
C71 H71 0.9500 . ?
C72 C85 1.516(3) . ?
C73 C74 1.527(3) . ?
C73 C78 1.541(3) . ?
C73 H73 1.0000 . ?
C74 C75 1.532(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.523(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.527(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.531(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C84 1.530(3) . ?
C79 C80 1.537(3) . ?
C79 H79 1.0000 . ?
C80 C81 1.533(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.528(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.521(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.532(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.538(3) . ?
C85 C86 1.543(3) . ?
C85 H85 1.0000 . ?
C86 C87 1.532(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.529(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.521(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.534(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C96 1.373(3) . ?
C91 C92 1.419(3) . ?
C92 C93 1.410(3) . ?
C93 C94 1.402(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.395(3) . ?
C94 C105 1.510(3) . ?
C95 C96 1.408(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.534(3) . ?
C97 C98 1.534(3) . ?
C97 C107 1.539(3) . ?
C97 C106 1.543(3) . ?
C98 C103 1.376(3) . ?
C98 C99 1.409(3) . ?
C99 C100 1.394(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.399(3) . ?
C100 C109 1.519(3) . ?
C101 C102 1.407(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.415(3) . ?
C104 C105 1.519(3) . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C108 C109 1.508(3) . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C110 C111 1.410(3) . ?
C110 C115 1.416(3) . ?
C111 C112 1.402(3) . ?
C111 C116 1.521(3) . ?
C112 C113 1.390(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.399(3) . ?
C113 C119 1.524(3) . ?
C114 C115 1.392(3) . ?
C114 H114 0.9500 . ?
C115 C122 1.527(3) . ?
C116 C117 1.529(3) . ?
C116 C118 1.529(3) . ?
C116 H116 1.0000 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C119 C121 1.521(3) . ?
C119 C120 1.526(3) . ?
C119 H119 1.0000 . ?
C120 H12K 0.9800 . ?
C120 H12L 0.9800 . ?
C120 H12M 0.9800 . ?
C121 H12T 0.9800 . ?
C121 H12U 0.9800 . ?
C121 H12V 0.9800 . ?
C122 C123 1.524(3) . ?
C122 C124 1.527(3) . ?
C122 H122 1.0000 . ?
C123 H12Q 0.9800 . ?
C123 H12R 0.9800 . ?
C123 H12S 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C124 H12P 0.9800 . ?
C125 C126 1.518(3) . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 C127 1.529(3) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C127 C128 1.515(3) . ?
C127 H12G 0.9900 . ?
C127 H12H 0.9900 . ?
C128 H12A 0.9900 . ?
C128 H12B 0.9900 . ?
C129 C130 1.515(3) . ?
C129 H12E 0.9900 . ?
C129 H12F 0.9900 . ?
C130 C131 1.524(3) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 C132 1.519(3) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 C134 1.507(4) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C139 1.387(3) . ?
C134 C135 1.399(4) . ?
C135 C136 1.375(4) . ?
C135 H135 0.9500 . ?
C136 C137 1.375(4) . ?
C136 H136 0.9500 . ?
C137 C138 1.387(4) . ?
C137 H137 0.9500 . ?
C138 C139 1.384(3) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C140 C141 1.505(4) . ?
C140 H14F 0.9800 . ?
C140 H14G 0.9800 . ?
C140 H14H 0.9800 . ?
C141 C146 1.388(4) . ?
C141 C142 1.394(3) . ?
C142 C143 1.388(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.389(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.384(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.385(4) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.507(3) . ?
C147 H14C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C148 C153 1.391(3) . ?
C148 C149 1.392(3) . ?
C149 C150 1.386(3) . ?
C149 H149 0.9500 . ?
C150 C151 1.390(3) . ?
C150 H150 0.9500 . ?
C151 C152 1.387(3) . ?
C151 H151 0.9500 . ?
C152 C153 1.381(4) . ?
C152 H152 0.9500 . ?
C153 H153 0.9500 . ?
C154 C155 1.521(5) . ?
C154 H15C 0.9800 . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C155 C160 1.375(5) . ?
C155 C156 1.385(4) . ?
C156 C157 1.374(4) . ?
C156 H156 0.9500 . ?
C157 C158 1.391(4) . ?
C157 H157 0.9500 . ?
C158 C159 1.415(5) . ?
C158 H158 0.9500 . ?
C159 C160 1.348(5) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mg1 O1 166.48(6) . . ?
O3 Mg1 O2 99.42(6) . . ?
O1 Mg1 O2 94.10(6) . . ?
O3 Mg1 N2 101.34(7) . . ?
O1 Mg1 N2 76.57(6) . . ?
O2 Mg1 N2 99.61(7) . . ?
O3 Mg1 N1 99.77(7) . . ?
O1 Mg1 N1 75.80(6) . . ?
O2 Mg1 N1 106.62(7) . . ?
N2 Mg1 N1 142.88(7) . . ?
O4 Mg2 O5 165.81(7) . . ?
O4 Mg2 O6 94.47(6) . . ?
O5 Mg2 O6 99.70(6) . . ?
O4 Mg2 N3 76.10(6) . . ?
O5 Mg2 N3 99.85(7) . . ?
O6 Mg2 N3 103.15(7) . . ?
O4 Mg2 N4 76.02(6) . . ?
O5 Mg2 N4 101.56(7) . . ?
O6 Mg2 N4 101.55(7) . . ?
N3 Mg2 N4 143.83(7) . . ?
C25 O1 C37 118.69(14) . . ?
C25 O1 Mg1 119.58(11) . . ?
C37 O1 Mg1 119.11(11) . . ?
C62 O2 C59 109.04(14) . . ?
C62 O2 Mg1 133.35(12) . . ?
C59 O2 Mg1 117.24(11) . . ?
C63 O3 C66 107.77(15) . . ?
C63 O3 Mg1 124.37(12) . . ?
C66 O3 Mg1 125.03(13) . . ?
C91 O4 C103 119.25(15) . . ?
C91 O4 Mg2 119.47(11) . . ?
C103 O4 Mg2 120.20(12) . . ?
C128 O5 C125 108.83(15) . . ?
C128 O5 Mg2 125.54(12) . . ?
C125 O5 Mg2 121.26(13) . . ?
C132 O6 C129 109.58(15) . . ?
C132 O6 Mg2 130.02(12) . . ?
C129 O6 Mg2 120.29(11) . . ?
C26 N1 C1 118.56(16) . . ?
C26 N1 Mg1 115.64(12) . . ?
C1 N1 Mg1 124.70(13) . . ?
C36 N2 C44 115.50(16) . . ?
C36 N2 Mg1 115.14(13) . . ?
C44 N2 Mg1 129.07(12) . . ?
C92 N3 C67 117.57(15) . . ?
C92 N3 Mg2 114.81(12) . . ?
C67 N3 Mg2 125.47(13) . . ?
C102 N4 C110 115.79(15) . . ?
C102 N4 Mg2 115.66(12) . . ?
C110 N4 Mg2 128.55(12) . . ?
C6 C1 C2 119.19(17) . . ?
C6 C1 N1 120.99(17) . . ?
C2 C1 N1 119.42(17) . . ?
C3 C2 C1 119.19(17) . . ?
C3 C2 C7 121.16(17) . . ?
C1 C2 C7 119.57(17) . . ?
C4 C3 C2 122.07(18) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 117.66(18) . . ?
C5 C4 C13 121.33(18) . . ?
C3 C4 C13 121.01(18) . . ?
C4 C5 C6 122.52(18) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.83(17) . . ?
C5 C6 C19 119.98(17) . . ?
C1 C6 C19 121.17(17) . . ?
C2 C7 C12 114.33(17) . . ?
C2 C7 C8 109.57(16) . . ?
C12 C7 C8 110.27(17) . . ?
C2 C7 H7 107.5 . . ?
C12 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C8 C7 111.76(17) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 110.31(19) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.63(18) . . ?
C9 C10 H10Q 109.5 . . ?
C11 C10 H10Q 109.5 . . ?
C9 C10 H10R 109.5 . . ?
C11 C10 H10R 109.5 . . ?
H10Q C10 H10R 108.1 . . ?
C12 C11 C10 111.01(19) . . ?
C12 C11 H11G 109.4 . . ?
C10 C11 H11G 109.4 . . ?
C12 C11 H11H 109.4 . . ?
C10 C11 H11H 109.4 . . ?
H11G C11 H11H 108.0 . . ?
C11 C12 C7 112.82(18) . . ?
C11 C12 H12W 109.0 . . ?
C7 C12 H12W 109.0 . . ?
C11 C12 H12X 109.0 . . ?
C7 C12 H12X 109.0 . . ?
H12W C12 H12X 107.8 . . ?
C4 C13 C18 111.86(17) . . ?
C4 C13 C14 112.07(18) . . ?
C18 C13 C14 110.30(19) . . ?
C4 C13 H13 107.5 . . ?
C18 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C14 C13 112.0(2) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 110.8(2) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 111.1(2) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 110.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 111.9(2) . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C6 C19 C20 113.21(17) . . ?
C6 C19 C24 113.67(16) . . ?
C20 C19 C24 109.03(17) . . ?
C6 C19 H19 106.8 . . ?
C20 C19 H19 106.8 . . ?
C24 C19 H19 106.8 . . ?
C19 C20 C21 110.49(18) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 111.7(2) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 111.26(19) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 110.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 110.85(18) . . ?
C19 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C30 C25 O1 122.48(17) . . ?
C30 C25 C26 125.74(17) . . ?
O1 C25 C26 111.64(16) . . ?
N1 C26 C27 128.17(17) . . ?
N1 C26 C25 116.82(17) . . ?
C27 C26 C25 114.99(17) . . ?
C28 C27 C26 121.63(18) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 120.06(18) . . ?
C29 C28 C39 120.54(19) . . ?
C27 C28 C39 119.37(19) . . ?
C28 C29 C30 120.82(18) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 116.55(17) . . ?
C25 C30 C31 121.17(17) . . ?
C29 C30 C31 122.26(17) . . ?
C32 C31 C30 110.64(15) . . ?
C32 C31 C40 110.20(16) . . ?
C30 C31 C40 109.04(15) . . ?
C32 C31 C41 108.90(16) . . ?
C30 C31 C41 108.82(16) . . ?
C40 C31 C41 109.22(17) . . ?
C37 C32 C33 116.34(17) . . ?
C37 C32 C31 121.57(17) . . ?
C33 C32 C31 122.09(17) . . ?
C34 C33 C32 120.81(18) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.40(18) . . ?
C33 C34 C43 122.06(18) . . ?
C35 C34 C43 117.54(18) . . ?
C34 C35 C36 121.66(18) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
N2 C36 C35 128.16(18) . . ?
N2 C36 C37 117.37(17) . . ?
C35 C36 C37 114.47(17) . . ?
C32 C37 O1 121.99(17) . . ?
C32 C37 C36 126.25(17) . . ?
O1 C37 C36 111.76(16) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38 C39 C28 112.7(2) . . ?
C38 C39 H39A 109.0 . . ?
C28 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C28 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C43 C42 116.13(18) . . ?
C34 C43 H43A 108.3 . . ?
C42 C43 H43A 108.3 . . ?
C34 C43 H43B 108.3 . . ?
C42 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C45 C44 C49 118.72(18) . . ?
C45 C44 N2 120.21(18) . . ?
C49 C44 N2 121.04(18) . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 C50 118.53(19) . . ?
C44 C45 C50 121.75(18) . . ?
C47 C46 C45 122.5(2) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 117.3(2) . . ?
C46 C47 C53 118.4(2) . . ?
C48 C47 C53 124.3(2) . . ?
C47 C48 C49 122.8(2) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C48 C49 C44 119.0(2) . . ?
C48 C49 C56 121.05(19) . . ?
C44 C49 C56 119.94(18) . . ?
C45 C50 C51 111.76(18) . . ?
C45 C50 C52 111.45(19) . . ?
C51 C50 C52 109.81(19) . . ?
C45 C50 H50 107.9 . . ?
C51 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
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 . . ?
C55 C53 C54 115.9(3) . . ?
C55 C53 C47 114.9(2) . . ?
C54 C53 C47 111.3(2) . . ?
C55 C53 H53 104.4 . . ?
C54 C53 H53 104.4 . . ?
C47 C53 H53 104.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C56 C58 113.71(18) . . ?
C49 C56 C57 111.58(18) . . ?
C58 C56 C57 109.38(18) . . ?
C49 C56 H56 107.3 . . ?
C58 C56 H56 107.3 . . ?
C57 C56 H56 107.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2 C59 C60 105.20(16) . . ?
O2 C59 H59A 110.7 . . ?
C60 C59 H59A 110.7 . . ?
O2 C59 H59B 110.7 . . ?
C60 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
C59 C60 C61 102.40(17) . . ?
C59 C60 H60A 111.3 . . ?
C61 C60 H60A 111.3 . . ?
C59 C60 H60B 111.3 . . ?
C61 C60 H60B 111.3 . . ?
H60A C60 H60B 109.2 . . ?
C62 C61 C60 101.19(16) . . ?
C62 C61 H61A 111.5 . . ?
C60 C61 H61A 111.5 . . ?
C62 C61 H61B 111.5 . . ?
C60 C61 H61B 111.5 . . ?
H61A C61 H61B 109.3 . . ?
O2 C62 C61 104.51(16) . . ?
O2 C62 H62A 110.9 . . ?
C61 C62 H62A 110.9 . . ?
O2 C62 H62B 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
O3 C63 C64 104.81(16) . . ?
O3 C63 H63A 110.8 . . ?
C64 C63 H63A 110.8 . . ?
O3 C63 H63B 110.8 . . ?
C64 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C63 C64 C65 102.65(17) . . ?
C63 C64 H64A 111.2 . . ?
C65 C64 H64A 111.2 . . ?
C63 C64 H64B 111.2 . . ?
C65 C64 H64B 111.2 . . ?
H64A C64 H64B 109.1 . . ?
C66 C65 C64 104.48(17) . . ?
C66 C65 H65A 110.9 . . ?
C64 C65 H65A 110.9 . . ?
C66 C65 H65B 110.9 . . ?
C64 C65 H65B 110.9 . . ?
H65A C65 H65B 108.9 . . ?
O3 C66 C65 107.29(17) . . ?
O3 C66 H66A 110.3 . . ?
C65 C66 H66A 110.3 . . ?
O3 C66 H66B 110.3 . . ?
C65 C66 H66B 110.3 . . ?
H66A C66 H66B 108.5 . . ?
C72 C67 C68 118.57(17) . . ?
C72 C67 N3 121.24(17) . . ?
C68 C67 N3 119.90(16) . . ?
C69 C68 C67 119.74(17) . . ?
C69 C68 C79 119.55(17) . . ?
C67 C68 C79 120.71(17) . . ?
C70 C69 C68 121.88(18) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C71 C70 C69 117.45(18) . . ?
C71 C70 C73 118.82(17) . . ?
C69 C70 C73 123.70(18) . . ?
C70 C71 C72 122.81(18) . . ?
C70 C71 H71 118.6 . . ?
C72 C71 H71 118.6 . . ?
C71 C72 C67 119.33(18) . . ?
C71 C72 C85 118.84(17) . . ?
C67 C72 C85 121.76(17) . . ?
C70 C73 C74 114.65(17) . . ?
C70 C73 C78 110.18(17) . . ?
C74 C73 C78 109.73(18) . . ?
C70 C73 H73 107.3 . . ?
C74 C73 H73 107.3 . . ?
C78 C73 H73 107.3 . . ?
C73 C74 C75 111.62(18) . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C74 110.6(2) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 C77 111.0(2) . . ?
C75 C76 H76A 109.4 . . ?
C77 C76 H76A 109.4 . . ?
C75 C76 H76B 109.4 . . ?
C77 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C76 C77 C78 111.0(2) . . ?
C76 C77 H77A 109.4 . . ?
C78 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
C78 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C77 C78 C73 111.65(18) . . ?
C77 C78 H78A 109.3 . . ?
C73 C78 H78A 109.3 . . ?
C77 C78 H78B 109.3 . . ?
C73 C78 H78B 109.3 . . ?
H78A C78 H78B 108.0 . . ?
C68 C79 C84 114.01(16) . . ?
C68 C79 C80 111.07(16) . . ?
C84 C79 C80 109.58(17) . . ?
C68 C79 H79 107.3 . . ?
C84 C79 H79 107.3 . . ?
C80 C79 H79 107.3 . . ?
C81 C80 C79 110.33(19) . . ?
C81 C80 H80A 109.6 . . ?
C79 C80 H80A 109.6 . . ?
C81 C80 H80B 109.6 . . ?
C79 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
C82 C81 C80 110.6(2) . . ?
C82 C81 H81A 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C83 C82 C81 110.66(19) . . ?
C83 C82 H82A 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C82 C83 C84 111.5(2) . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C79 C84 C83 110.83(18) . . ?
C79 C84 H84A 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C72 C85 C90 113.11(16) . . ?
C72 C85 C86 109.94(16) . . ?
C90 C85 C86 109.92(16) . . ?
C72 C85 H85 107.9 . . ?
C90 C85 H85 107.9 . . ?
C86 C85 H85 107.9 . . ?
C87 C86 C85 112.46(17) . . ?
C87 C86 H86A 109.1 . . ?
C85 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C85 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C88 C87 C86 110.54(19) . . ?
C88 C87 H87A 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 108.1 . . ?
C89 C88 C87 110.76(17) . . ?
C89 C88 H88A 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C88 C89 C90 111.31(17) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C89 C90 C85 112.69(17) . . ?
C89 C90 H90A 109.1 . . ?
C85 C90 H90A 109.1 . . ?
C89 C90 H90B 109.1 . . ?
C85 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
C96 C91 O4 122.52(17) . . ?
C96 C91 C92 126.37(17) . . ?
O4 C91 C92 111.01(16) . . ?
N3 C92 C93 128.55(17) . . ?
N3 C92 C91 117.08(16) . . ?
C93 C92 C91 114.36(17) . . ?
C94 C93 C92 121.49(18) . . ?
C94 C93 H93 119.3 . . ?
C92 C93 H93 119.3 . . ?
C95 C94 C93 120.38(18) . . ?
C95 C94 C105 119.71(18) . . ?
C93 C94 C105 119.88(18) . . ?
C94 C95 C96 120.73(18) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C91 C96 C95 116.27(18) . . ?
C91 C96 C97 121.81(17) . . ?
C95 C96 C97 121.88(17) . . ?
C96 C97 C98 110.74(15) . . ?
C96 C97 C107 109.90(16) . . ?
C98 C97 C107 109.73(16) . . ?
C96 C97 C106 108.50(16) . . ?
C98 C97 C106 108.64(16) . . ?
C107 C97 C106 109.28(17) . . ?
C103 C98 C99 116.11(18) . . ?
C103 C98 C97 121.57(17) . . ?
C99 C98 C97 122.31(17) . . ?
C100 C99 C98 120.71(18) . . ?
C100 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C99 C100 C101 120.75(18) . . ?
C99 C100 C109 119.89(18) . . ?
C101 C100 C109 119.36(19) . . ?
C100 C101 C102 121.13(19) . . ?
C100 C101 H101 119.4 . . ?
C102 C101 H101 119.4 . . ?
N4 C102 C101 128.08(18) . . ?
N4 C102 C103 117.03(16) . . ?
C101 C102 C103 114.88(17) . . ?
C98 C103 O4 122.55(17) . . ?
C98 C103 C102 126.40(17) . . ?
O4 C103 C102 111.03(16) . . ?
C105 C104 H10K 109.5 . . ?
C105 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C105 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
C94 C105 C104 113.08(18) . . ?
C94 C105 H10A 109.0 . . ?
C104 C105 H10A 109.0 . . ?
C94 C105 H10B 109.0 . . ?
C104 C105 H10B 109.0 . . ?
H10A C105 H10B 107.8 . . ?
C97 C106 H10H 109.5 . . ?
C97 C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C97 C106 H10J 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
C97 C107 H10E 109.5 . . ?
C97 C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C97 C107 H10G 109.5 . . ?
H10E C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C109 C108 H10N 109.5 . . ?
C109 C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C109 C108 H10P 109.5 . . ?
H10N C108 H10P 109.5 . . ?
H10O C108 H10P 109.5 . . ?
C108 C109 C100 113.67(18) . . ?
C108 C109 H10C 108.8 . . ?
C100 C109 H10C 108.8 . . ?
C108 C109 H10D 108.8 . . ?
C100 C109 H10D 108.8 . . ?
H10C C109 H10D 107.7 . . ?
C111 C110 C115 118.64(18) . . ?
C111 C110 N4 120.43(17) . . ?
C115 C110 N4 120.90(17) . . ?
C112 C111 C110 119.65(18) . . ?
C112 C111 C116 119.34(18) . . ?
C110 C111 C116 121.00(18) . . ?
C113 C112 C111 122.38(19) . . ?
C113 C112 H112 118.8 . . ?
C111 C112 H112 118.8 . . ?
C112 C113 C114 117.17(18) . . ?
C112 C113 C119 122.89(18) . . ?
C114 C113 C119 119.94(18) . . ?
C115 C114 C113 122.52(19) . . ?
C115 C114 H114 118.7 . . ?
C113 C114 H114 118.7 . . ?
C114 C115 C110 119.63(18) . . ?
C114 C115 C122 119.29(18) . . ?
C110 C115 C122 121.08(18) . . ?
C111 C116 C117 113.53(18) . . ?
C111 C116 C118 110.72(19) . . ?
C117 C116 C118 109.87(19) . . ?
C111 C116 H116 107.5 . . ?
C117 C116 H116 107.5 . . ?
C118 C116 H116 107.5 . . ?
C116 C117 H11D 109.5 . . ?
C116 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C116 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C116 C118 H11A 109.5 . . ?
C116 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C116 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C121 C119 C113 111.11(18) . . ?
C121 C119 C120 110.07(19) . . ?
C113 C119 C120 113.52(18) . . ?
C121 C119 H119 107.3 . . ?
C113 C119 H119 107.3 . . ?
C120 C119 H119 107.3 . . ?
C119 C120 H12K 109.5 . . ?
C119 C120 H12L 109.5 . . ?
H12K C120 H12L 109.5 . . ?
C119 C120 H12M 109.5 . . ?
H12K C120 H12M 109.5 . . ?
H12L C120 H12M 109.5 . . ?
C119 C121 H12T 109.5 . . ?
C119 C121 H12U 109.5 . . ?
H12T C121 H12U 109.5 . . ?
C119 C121 H12V 109.5 . . ?
H12T C121 H12V 109.5 . . ?
H12U C121 H12V 109.5 . . ?
C123 C122 C115 111.58(19) . . ?
C123 C122 C124 109.35(18) . . ?
C115 C122 C124 112.18(18) . . ?
C123 C122 H122 107.9 . . ?
C115 C122 H122 107.9 . . ?
C124 C122 H122 107.9 . . ?
C122 C123 H12Q 109.5 . . ?
C122 C123 H12R 109.5 . . ?
H12Q C123 H12R 109.5 . . ?
C122 C123 H12S 109.5 . . ?
H12Q C123 H12S 109.5 . . ?
H12R C123 H12S 109.5 . . ?
C122 C124 H12N 109.5 . . ?
C122 C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
C122 C124 H12P 109.5 . . ?
H12N C124 H12P 109.5 . . ?
H12O C124 H12P 109.5 . . ?
O5 C125 C126 106.67(17) . . ?
O5 C125 H12I 110.4 . . ?
C126 C125 H12I 110.4 . . ?
O5 C125 H12J 110.4 . . ?
C126 C125 H12J 110.4 . . ?
H12I C125 H12J 108.6 . . ?
C125 C126 C127 104.51(17) . . ?
C125 C126 H12C 110.9 . . ?
C127 C126 H12C 110.9 . . ?
C125 C126 H12D 110.9 . . ?
C127 C126 H12D 110.9 . . ?
H12C C126 H12D 108.9 . . ?
C128 C127 C126 102.53(17) . . ?
C128 C127 H12G 111.3 . . ?
C126 C127 H12G 111.3 . . ?
C128 C127 H12H 111.3 . . ?
C126 C127 H12H 111.3 . . ?
H12G C127 H12H 109.2 . . ?
O5 C128 C127 104.95(16) . . ?
O5 C128 H12A 110.8 . . ?
C127 C128 H12A 110.8 . . ?
O5 C128 H12B 110.8 . . ?
C127 C128 H12B 110.8 . . ?
H12A C128 H12B 108.8 . . ?
O6 C129 C130 104.56(16) . . ?
O6 C129 H12E 110.8 . . ?
C130 C129 H12E 110.8 . . ?
O6 C129 H12F 110.8 . . ?
C130 C129 H12F 110.8 . . ?
H12E C129 H12F 108.9 . . ?
C129 C130 C131 101.75(17) . . ?
C129 C130 H13C 111.4 . . ?
C131 C130 H13C 111.4 . . ?
C129 C130 H13D 111.4 . . ?
C131 C130 H13D 111.4 . . ?
H13C C130 H13D 109.3 . . ?
C132 C131 C130 101.62(17) . . ?
C132 C131 H13E 111.4 . . ?
C130 C131 H13E 111.4 . . ?
C132 C131 H13F 111.4 . . ?
C130 C131 H13F 111.4 . . ?
H13E C131 H13F 109.3 . . ?
O6 C132 C131 105.04(17) . . ?
O6 C132 H13A 110.7 . . ?
C131 C132 H13A 110.7 . . ?
O6 C132 H13B 110.7 . . ?
C131 C132 H13B 110.7 . . ?
H13A C132 H13B 108.8 . . ?
C134 C133 H13G 109.5 . . ?
C134 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C134 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C139 C134 C135 118.2(2) . . ?
C139 C134 C133 120.8(3) . . ?
C135 C134 C133 121.1(3) . . ?
C136 C135 C134 121.1(2) . . ?
C136 C135 H135 119.4 . . ?
C134 C135 H135 119.4 . . ?
C135 C136 C137 120.2(2) . . ?
C135 C136 H136 119.9 . . ?
C137 C136 H136 119.9 . . ?
C136 C137 C138 119.5(2) . . ?
C136 C137 H137 120.2 . . ?
C138 C137 H137 120.2 . . ?
C139 C138 C137 120.4(2) . . ?
C139 C138 H138 119.8 . . ?
C137 C138 H138 119.8 . . ?
C138 C139 C134 120.6(2) . . ?
C138 C139 H139 119.7 . . ?
C134 C139 H139 119.7 . . ?
C141 C140 H14F 109.5 . . ?
C141 C140 H14G 109.5 . . ?
H14F C140 H14G 109.5 . . ?
C141 C140 H14H 109.5 . . ?
H14F C140 H14H 109.5 . . ?
H14G C140 H14H 109.5 . . ?
C146 C141 C142 117.8(2) . . ?
C146 C141 C140 120.4(2) . . ?
C142 C141 C140 121.8(2) . . ?
C143 C142 C141 121.1(2) . . ?
C143 C142 H142 119.5 . . ?
C141 C142 H142 119.5 . . ?
C142 C143 C144 120.2(2) . . ?
C142 C143 H143 119.9 . . ?
C144 C143 H143 119.9 . . ?
C145 C144 C143 119.2(3) . . ?
C145 C144 H144 120.4 . . ?
C143 C144 H144 120.4 . . ?
C144 C145 C146 120.1(3) . . ?
C144 C145 H145 119.9 . . ?
C146 C145 H145 119.9 . . ?
C145 C146 C141 121.6(2) . . ?
C145 C146 H146 119.2 . . ?
C141 C146 H146 119.2 . . ?
C148 C147 H14C 109.5 . . ?
C148 C147 H14D 109.5 . . ?
H14C C147 H14D 109.5 . . ?
C148 C147 H14E 109.5 . . ?
H14C C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C153 C148 C149 118.1(2) . . ?
C153 C148 C147 121.4(2) . . ?
C149 C148 C147 120.4(2) . . ?
C150 C149 C148 120.9(2) . . ?
C150 C149 H149 119.5 . . ?
C148 C149 H149 119.5 . . ?
C149 C150 C151 120.3(2) . . ?
C149 C150 H150 119.9 . . ?
C151 C150 H150 119.9 . . ?
C152 C151 C150 119.1(2) . . ?
C152 C151 H151 120.4 . . ?
C150 C151 H151 120.4 . . ?
C153 C152 C151 120.3(2) . . ?
C153 C152 H152 119.8 . . ?
C151 C152 H152 119.8 . . ?
C152 C153 C148 121.2(2) . . ?
C152 C153 H153 119.4 . . ?
C148 C153 H153 119.4 . . ?
C155 C154 H15C 109.5 . . ?
C155 C154 H15D 109.5 . . ?
H15C C154 H15D 109.5 . . ?
C155 C154 H15E 109.5 . . ?
H15C C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C160 C155 C156 118.3(3) . . ?
C160 C155 C154 122.0(3) . . ?
C156 C155 C154 119.7(3) . . ?
C157 C156 C155 121.6(3) . . ?
C157 C156 H156 119.2 . . ?
C155 C156 H156 119.2 . . ?
C156 C157 C158 120.3(3) . . ?
C156 C157 H157 119.8 . . ?
C158 C157 H157 119.8 . . ?
C157 C158 C159 116.9(3) . . ?
C157 C158 H158 121.6 . . ?
C159 C158 H158 121.6 . . ?
C160 C159 C158 121.9(3) . . ?
C160 C159 H159 119.0 . . ?
C158 C159 H159 119.0 . . ?
C159 C160 C155 120.9(3) . . ?
C159 C160 H160 119.5 . . ?
C155 C160 H160 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 N1 C1 C6 68.9(2) . . . . ?
Mg1 N1 C1 C6 -98.62(19) . . . . ?
C26 N1 C1 C2 -118.5(2) . . . . ?
Mg1 N1 C1 C2 74.0(2) . . . . ?
C6 C1 C2 C3 6.9(3) . . . . ?
N1 C1 C2 C3 -165.89(18) . . . . ?
C6 C1 C2 C7 -169.82(17) . . . . ?
N1 C1 C2 C7 17.4(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C7 C2 C3 C4 175.67(19) . . . . ?
C2 C3 C4 C5 -4.6(3) . . . . ?
C2 C3 C4 C13 175.81(19) . . . . ?
C3 C4 C5 C6 4.5(3) . . . . ?
C13 C4 C5 C6 -175.99(19) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C19 -179.89(18) . . . . ?
C2 C1 C6 C5 -7.1(3) . . . . ?
N1 C1 C6 C5 165.61(18) . . . . ?
C2 C1 C6 C19 174.19(17) . . . . ?
N1 C1 C6 C19 -13.1(3) . . . . ?
C3 C2 C7 C12 20.9(3) . . . . ?
C1 C2 C7 C12 -162.48(19) . . . . ?
C3 C2 C7 C8 -103.5(2) . . . . ?
C1 C2 C7 C8 73.2(2) . . . . ?
C2 C7 C8 C9 -178.95(17) . . . . ?
C12 C7 C8 C9 54.4(2) . . . . ?
C7 C8 C9 C10 -57.6(2) . . . . ?
C8 C9 C10 C11 58.1(2) . . . . ?
C9 C10 C11 C12 -56.4(2) . . . . ?
C10 C11 C12 C7 54.4(3) . . . . ?
C2 C7 C12 C11 -176.83(19) . . . . ?
C8 C7 C12 C11 -52.8(3) . . . . ?
C5 C4 C13 C18 123.6(2) . . . . ?
C3 C4 C13 C18 -56.9(3) . . . . ?
C5 C4 C13 C14 -112.0(2) . . . . ?
C3 C4 C13 C14 67.6(3) . . . . ?
C4 C13 C14 C15 -179.23(19) . . . . ?
C18 C13 C14 C15 -53.9(3) . . . . ?
C13 C14 C15 C16 56.1(3) . . . . ?
C14 C15 C16 C17 -57.4(3) . . . . ?
C15 C16 C17 C18 57.2(3) . . . . ?
C4 C13 C18 C17 179.1(2) . . . . ?
C14 C13 C18 C17 53.7(3) . . . . ?
C16 C17 C18 C13 -55.6(3) . . . . ?
C5 C6 C19 C20 -92.8(2) . . . . ?
C1 C6 C19 C20 85.9(2) . . . . ?
C5 C6 C19 C24 32.3(3) . . . . ?
C1 C6 C19 C24 -149.00(19) . . . . ?
C6 C19 C20 C21 -174.24(18) . . . . ?
C24 C19 C20 C21 58.2(2) . . . . ?
C19 C20 C21 C22 -57.0(3) . . . . ?
C20 C21 C22 C23 54.9(3) . . . . ?
C21 C22 C23 C24 -54.8(3) . . . . ?
C6 C19 C24 C23 173.95(19) . . . . ?
C20 C19 C24 C23 -58.7(2) . . . . ?
C22 C23 C24 C19 57.3(3) . . . . ?
C37 O1 C25 C30 -17.5(3) . . . . ?
Mg1 O1 C25 C30 -178.98(14) . . . . ?
C37 O1 C25 C26 158.30(16) . . . . ?
Mg1 O1 C25 C26 -3.2(2) . . . . ?
C1 N1 C26 C27 16.9(3) . . . . ?
Mg1 N1 C26 C27 -174.52(16) . . . . ?
C1 N1 C26 C25 -161.49(17) . . . . ?
Mg1 N1 C26 C25 7.1(2) . . . . ?
C30 C25 C26 N1 172.95(18) . . . . ?
O1 C25 C26 N1 -2.7(2) . . . . ?
C30 C25 C26 C27 -5.6(3) . . . . ?
O1 C25 C26 C27 178.76(16) . . . . ?
N1 C26 C27 C28 -175.78(19) . . . . ?
C25 C26 C27 C28 2.6(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 C39 178.7(2) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
C39 C28 C29 C30 -179.5(2) . . . . ?
O1 C25 C30 C29 -179.88(17) . . . . ?
C26 C25 C30 C29 5.0(3) . . . . ?
O1 C25 C30 C31 1.9(3) . . . . ?
C26 C25 C30 C31 -173.24(17) . . . . ?
C28 C29 C30 C25 -1.2(3) . . . . ?
C28 C29 C30 C31 176.99(18) . . . . ?
C25 C30 C31 C32 11.8(2) . . . . ?
C29 C30 C31 C32 -166.31(17) . . . . ?
C25 C30 C31 C40 -109.6(2) . . . . ?
C29 C30 C31 C40 72.3(2) . . . . ?
C25 C30 C31 C41 131.40(19) . . . . ?
C29 C30 C31 C41 -46.7(2) . . . . ?
C30 C31 C32 C37 -11.4(2) . . . . ?
C40 C31 C32 C37 109.3(2) . . . . ?
C41 C31 C32 C37 -130.93(19) . . . . ?
C30 C31 C32 C33 167.97(17) . . . . ?
C40 C31 C32 C33 -71.4(2) . . . . ?
C41 C31 C32 C33 48.4(2) . . . . ?
C37 C32 C33 C34 1.5(3) . . . . ?
C31 C32 C33 C34 -177.91(18) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C32 C33 C34 C43 179.90(19) . . . . ?
C33 C34 C35 C36 -1.8(3) . . . . ?
C43 C34 C35 C36 179.12(18) . . . . ?
C44 N2 C36 C35 -8.0(3) . . . . ?
Mg1 N2 C36 C35 177.65(16) . . . . ?
C44 N2 C36 C37 172.11(17) . . . . ?
Mg1 N2 C36 C37 -2.2(2) . . . . ?
C34 C35 C36 N2 -179.56(19) . . . . ?
C34 C35 C36 C37 0.3(3) . . . . ?
C33 C32 C37 O1 177.83(16) . . . . ?
C31 C32 C37 O1 -2.8(3) . . . . ?
C33 C32 C37 C36 -3.1(3) . . . . ?
C31 C32 C37 C36 176.23(17) . . . . ?
C25 O1 C37 C32 17.9(3) . . . . ?
Mg1 O1 C37 C32 179.48(14) . . . . ?
C25 O1 C37 C36 -161.26(16) . . . . ?
Mg1 O1 C37 C36 0.3(2) . . . . ?
N2 C36 C37 C32 -177.84(18) . . . . ?
C35 C36 C37 C32 2.2(3) . . . . ?
N2 C36 C37 O1 1.3(2) . . . . ?
C35 C36 C37 O1 -178.65(16) . . . . ?
C29 C28 C39 C38 115.4(3) . . . . ?
C27 C28 C39 C38 -62.7(3) . . . . ?
C33 C34 C43 C42 8.5(3) . . . . ?
C35 C34 C43 C42 -172.40(19) . . . . ?
C36 N2 C44 C45 -80.6(2) . . . . ?
Mg1 N2 C44 C45 92.8(2) . . . . ?
C36 N2 C44 C49 101.5(2) . . . . ?
Mg1 N2 C44 C49 -85.1(2) . . . . ?
C49 C44 C45 C46 -0.4(3) . . . . ?
N2 C44 C45 C46 -178.40(18) . . . . ?
C49 C44 C45 C50 178.29(18) . . . . ?
N2 C44 C45 C50 0.3(3) . . . . ?
C44 C45 C46 C47 0.9(3) . . . . ?
C50 C45 C46 C47 -177.9(2) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C45 C46 C47 C53 179.6(2) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C53 C47 C48 C49 179.5(2) . . . . ?
C47 C48 C49 C44 0.9(3) . . . . ?
C47 C48 C49 C56 -179.0(2) . . . . ?
C45 C44 C49 C48 -0.4(3) . . . . ?
N2 C44 C49 C48 177.53(18) . . . . ?
C45 C44 C49 C56 179.48(18) . . . . ?
N2 C44 C49 C56 -2.6(3) . . . . ?
C46 C45 C50 C51 -68.5(3) . . . . ?
C44 C45 C50 C51 112.7(2) . . . . ?
C46 C45 C50 C52 54.8(3) . . . . ?
C44 C45 C50 C52 -124.0(2) . . . . ?
C46 C47 C53 C55 -144.6(3) . . . . ?
C48 C47 C53 C55 35.4(4) . . . . ?
C46 C47 C53 C54 81.0(4) . . . . ?
C48 C47 C53 C54 -99.0(3) . . . . ?
C48 C49 C56 C58 -33.8(3) . . . . ?
C44 C49 C56 C58 146.27(19) . . . . ?
C48 C49 C56 C57 90.4(2) . . . . ?
C44 C49 C56 C57 -89.4(2) . . . . ?
C62 O2 C59 C60 3.9(2) . . . . ?
Mg1 O2 C59 C60 -170.00(13) . . . . ?
O2 C59 C60 C61 -27.9(2) . . . . ?
C59 C60 C61 C62 40.5(2) . . . . ?
C59 O2 C62 C61 22.1(2) . . . . ?
Mg1 O2 C62 C61 -165.32(13) . . . . ?
C60 C61 C62 O2 -38.8(2) . . . . ?
C66 O3 C63 C64 31.2(2) . . . . ?
Mg1 O3 C63 C64 -130.54(15) . . . . ?
O3 C63 C64 C65 -36.4(2) . . . . ?
C63 C64 C65 C66 27.9(2) . . . . ?
C63 O3 C66 C65 -13.0(2) . . . . ?
Mg1 O3 C66 C65 148.57(14) . . . . ?
C64 C65 C66 O3 -10.0(2) . . . . ?
C92 N3 C67 C72 111.6(2) . . . . ?
Mg2 N3 C67 C72 -86.0(2) . . . . ?
C92 N3 C67 C68 -74.6(2) . . . . ?
Mg2 N3 C67 C68 87.7(2) . . . . ?
C72 C67 C68 C69 3.9(3) . . . . ?
N3 C67 C68 C69 -170.02(17) . . . . ?
C72 C67 C68 C79 -176.09(17) . . . . ?
N3 C67 C68 C79 10.0(3) . . . . ?
C67 C68 C69 C70 0.1(3) . . . . ?
C79 C68 C69 C70 -179.91(18) . . . . ?
C68 C69 C70 C71 -3.2(3) . . . . ?
C68 C69 C70 C73 175.03(18) . . . . ?
C69 C70 C71 C72 2.3(3) . . . . ?
C73 C70 C71 C72 -175.96(18) . . . . ?
C70 C71 C72 C67 1.6(3) . . . . ?
C70 C71 C72 C85 -175.42(18) . . . . ?
C68 C67 C72 C71 -4.7(3) . . . . ?
N3 C67 C72 C71 169.13(18) . . . . ?
C68 C67 C72 C85 172.23(17) . . . . ?
N3 C67 C72 C85 -13.9(3) . . . . ?
C71 C70 C73 C74 -164.86(19) . . . . ?
C69 C70 C73 C74 16.9(3) . . . . ?
C71 C70 C73 C78 70.8(2) . . . . ?
C69 C70 C73 C78 -107.4(2) . . . . ?
C70 C73 C74 C75 179.10(19) . . . . ?
C78 C73 C74 C75 -56.3(2) . . . . ?
C73 C74 C75 C76 57.4(3) . . . . ?
C74 C75 C76 C77 -56.5(3) . . . . ?
C75 C76 C77 C78 55.9(3) . . . . ?
C76 C77 C78 C73 -55.6(3) . . . . ?
C70 C73 C78 C77 -177.43(19) . . . . ?
C74 C73 C78 C77 55.4(2) . . . . ?
C69 C68 C79 C84 46.4(2) . . . . ?
C67 C68 C79 C84 -133.56(19) . . . . ?
C69 C68 C79 C80 -77.9(2) . . . . ?
C67 C68 C79 C80 102.1(2) . . . . ?
C68 C79 C80 C81 -174.62(18) . . . . ?
C84 C79 C80 C81 58.5(2) . . . . ?
C79 C80 C81 C82 -58.4(3) . . . . ?
C80 C81 C82 C83 56.5(3) . . . . ?
C81 C82 C83 C84 -55.5(3) . . . . ?
C68 C79 C84 C83 177.49(18) . . . . ?
C80 C79 C84 C83 -57.3(2) . . . . ?
C82 C83 C84 C79 56.4(3) . . . . ?
C71 C72 C85 C90 -53.2(2) . . . . ?
C67 C72 C85 C90 129.82(19) . . . . ?
C71 C72 C85 C86 70.1(2) . . . . ?
C67 C72 C85 C86 -106.9(2) . . . . ?
C72 C85 C86 C87 -178.74(18) . . . . ?
C90 C85 C86 C87 -53.6(2) . . . . ?
C85 C86 C87 C88 56.5(2) . . . . ?
C86 C87 C88 C89 -57.2(2) . . . . ?
C87 C88 C89 C90 56.5(2) . . . . ?
C88 C89 C90 C85 -54.9(2) . . . . ?
C72 C85 C90 C89 175.87(16) . . . . ?
C86 C85 C90 C89 52.6(2) . . . . ?
C103 O4 C91 C96 13.9(3) . . . . ?
Mg2 O4 C91 C96 -177.99(14) . . . . ?
C103 O4 C91 C92 -162.56(16) . . . . ?
Mg2 O4 C91 C92 5.6(2) . . . . ?
C67 N3 C92 C93 -26.9(3) . . . . ?
Mg2 N3 C92 C93 168.89(16) . . . . ?
C67 N3 C92 C91 152.13(17) . . . . ?
Mg2 N3 C92 C91 -12.1(2) . . . . ?
C96 C91 C92 N3 -171.79(18) . . . . ?
O4 C91 C92 N3 4.5(2) . . . . ?
C96 C91 C92 C93 7.4(3) . . . . ?
O4 C91 C92 C93 -176.38(16) . . . . ?
N3 C92 C93 C94 176.42(19) . . . . ?
C91 C92 C93 C94 -2.6(3) . . . . ?
C92 C93 C94 C95 -1.6(3) . . . . ?
C92 C93 C94 C105 -179.54(18) . . . . ?
C93 C94 C95 C96 1.9(3) . . . . ?
C105 C94 C95 C96 179.83(18) . . . . ?
O4 C91 C96 C95 176.95(17) . . . . ?
C92 C91 C96 C95 -7.2(3) . . . . ?
O4 C91 C96 C97 -5.2(3) . . . . ?
C92 C91 C96 C97 170.67(18) . . . . ?
C94 C95 C96 C91 2.2(3) . . . . ?
C94 C95 C96 C97 -175.67(18) . . . . ?
C91 C96 C97 C98 -5.0(2) . . . . ?
C95 C96 C97 C98 172.70(17) . . . . ?
C91 C96 C97 C107 116.4(2) . . . . ?
C95 C96 C97 C107 -65.9(2) . . . . ?
C91 C96 C97 C106 -124.2(2) . . . . ?
C95 C96 C97 C106 53.5(2) . . . . ?
C96 C97 C98 C103 7.2(2) . . . . ?
C107 C97 C98 C103 -114.3(2) . . . . ?
C106 C97 C98 C103 126.27(19) . . . . ?
C96 C97 C98 C99 -171.26(17) . . . . ?
C107 C97 C98 C99 67.2(2) . . . . ?
C106 C97 C98 C99 -52.2(2) . . . . ?
C103 C98 C99 C100 -0.5(3) . . . . ?
C97 C98 C99 C100 178.00(18) . . . . ?
C98 C99 C100 C101 0.5(3) . . . . ?
C98 C99 C100 C109 -178.59(19) . . . . ?
C99 C100 C101 C102 -1.1(3) . . . . ?
C109 C100 C101 C102 177.98(19) . . . . ?
C110 N4 C102 C101 2.2(3) . . . . ?
Mg2 N4 C102 C101 -178.46(16) . . . . ?
C110 N4 C102 C103 -176.88(16) . . . . ?
Mg2 N4 C102 C103 2.5(2) . . . . ?
C100 C101 C102 N4 -177.41(19) . . . . ?
C100 C101 C102 C103 1.7(3) . . . . ?
C99 C98 C103 O4 179.19(17) . . . . ?
C97 C98 C103 O4 0.7(3) . . . . ?
C99 C98 C103 C102 1.3(3) . . . . ?
C97 C98 C103 C102 -177.28(17) . . . . ?
C91 O4 C103 C98 -11.5(3) . . . . ?
Mg2 O4 C103 C98 -179.60(14) . . . . ?
C91 O4 C103 C102 166.67(16) . . . . ?
Mg2 O4 C103 C102 -1.4(2) . . . . ?
N4 C102 C103 C98 177.35(18) . . . . ?
C101 C102 C103 C98 -1.8(3) . . . . ?
N4 C102 C103 O4 -0.8(2) . . . . ?
C101 C102 C103 O4 -179.94(16) . . . . ?
C95 C94 C105 C104 -94.1(2) . . . . ?
C93 C94 C105 C104 83.8(3) . . . . ?
C99 C100 C109 C108 -78.8(3) . . . . ?
C101 C100 C109 C108 102.1(3) . . . . ?
C102 N4 C110 C111 -97.2(2) . . . . ?
Mg2 N4 C110 C111 83.6(2) . . . . ?
C102 N4 C110 C115 85.1(2) . . . . ?
Mg2 N4 C110 C115 -94.2(2) . . . . ?
C115 C110 C111 C112 -0.7(3) . . . . ?
N4 C110 C111 C112 -178.51(17) . . . . ?
C115 C110 C111 C116 -179.67(18) . . . . ?
N4 C110 C111 C116 2.5(3) . . . . ?
C110 C111 C112 C113 -0.2(3) . . . . ?
C116 C111 C112 C113 178.8(2) . . . . ?
C111 C112 C113 C114 0.8(3) . . . . ?
C111 C112 C113 C119 -178.63(19) . . . . ?
C112 C113 C114 C115 -0.5(3) . . . . ?
C119 C113 C114 C115 178.89(19) . . . . ?
C113 C114 C115 C110 -0.3(3) . . . . ?
C113 C114 C115 C122 179.03(19) . . . . ?
C111 C110 C115 C114 0.9(3) . . . . ?
N4 C110 C115 C114 178.73(18) . . . . ?
C111 C110 C115 C122 -178.39(18) . . . . ?
N4 C110 C115 C122 -0.6(3) . . . . ?
C112 C111 C116 C117 41.6(3) . . . . ?
C110 C111 C116 C117 -139.5(2) . . . . ?
C112 C111 C116 C118 -82.5(3) . . . . ?
C110 C111 C116 C118 96.4(2) . . . . ?
C112 C113 C119 C121 110.0(2) . . . . ?
C114 C113 C119 C121 -69.4(3) . . . . ?
C112 C113 C119 C120 -14.7(3) . . . . ?
C114 C113 C119 C120 165.9(2) . . . . ?
C114 C115 C122 C123 76.4(3) . . . . ?
C110 C115 C122 C123 -104.3(2) . . . . ?
C114 C115 C122 C124 -46.7(3) . . . . ?
C110 C115 C122 C124 132.6(2) . . . . ?
C128 O5 C125 C126 7.0(2) . . . . ?
Mg2 O5 C125 C126 -150.76(14) . . . . ?
O5 C125 C126 C127 15.4(2) . . . . ?
C125 C126 C127 C128 -30.8(2) . . . . ?
C125 O5 C128 C127 -26.9(2) . . . . ?
Mg2 O5 C128 C127 129.67(15) . . . . ?
C126 C127 C128 O5 35.4(2) . . . . ?
C132 O6 C129 C130 -14.0(2) . . . . ?
Mg2 O6 C129 C130 169.51(13) . . . . ?
O6 C129 C130 C131 34.4(2) . . . . ?
C129 C130 C131 C132 -41.3(2) . . . . ?
C129 O6 C132 C131 -12.4(2) . . . . ?
Mg2 O6 C132 C131 163.61(14) . . . . ?
C130 C131 C132 O6 33.5(2) . . . . ?
C139 C134 C135 C136 0.5(4) . . . . ?
C133 C134 C135 C136 179.5(3) . . . . ?
C134 C135 C136 C137 -0.1(4) . . . . ?
C135 C136 C137 C138 -0.6(4) . . . . ?
C136 C137 C138 C139 0.8(4) . . . . ?
C137 C138 C139 C134 -0.4(4) . . . . ?
C135 C134 C139 C138 -0.3(3) . . . . ?
C133 C134 C139 C138 -179.3(2) . . . . ?
C146 C141 C142 C143 0.8(4) . . . . ?
C140 C141 C142 C143 -177.0(2) . . . . ?
C141 C142 C143 C144 -0.1(4) . . . . ?
C142 C143 C144 C145 -0.5(4) . . . . ?
C143 C144 C145 C146 0.3(4) . . . . ?
C144 C145 C146 C141 0.6(4) . . . . ?
C142 C141 C146 C145 -1.1(4) . . . . ?
C140 C141 C146 C145 176.8(2) . . . . ?
C153 C148 C149 C150 -1.7(3) . . . . ?
C147 C148 C149 C150 176.7(2) . . . . ?
C148 C149 C150 C151 0.3(3) . . . . ?
C149 C150 C151 C152 0.7(4) . . . . ?
C150 C151 C152 C153 -0.3(4) . . . . ?
C151 C152 C153 C148 -1.2(4) . . . . ?
C149 C148 C153 C152 2.1(3) . . . . ?
C147 C148 C153 C152 -176.2(2) . . . . ?
C160 C155 C156 C157 1.2(4) . . . . ?
C154 C155 C156 C157 -178.7(3) . . . . ?
C155 C156 C157 C158 -1.5(4) . . . . ?
C156 C157 C158 C159 0.9(4) . . . . ?
C157 C158 C159 C160 0.0(4) . . . . ?
C158 C159 C160 C155 -0.3(5) . . . . ?
C156 C155 C160 C159 -0.3(4) . . . . ?
C154 C155 C160 C159 179.6(3) . . . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.043



# start Validation Reply Form
_vrf_TYPE047_cj1748              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_TYPE048_cj1748              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT058_cj1748              
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT059_cj1748              
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cj1746
_database_code_depnum_ccdc_archive 'CCDC 2456736'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H80 N2 O'
_chemical_formula_weight         821.24

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7070(2)
_cell_length_b                   28.0723(3)
_cell_length_c                   14.6372(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.6530(10)
_cell_angle_gamma                90
_cell_volume                     5161.87(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.01(10)
_cell_measurement_reflns_used    19160
_cell_measurement_theta_min      3.8400
_cell_measurement_theta_max      78.8300

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.458
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      123.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            55342
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         80.503
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10992
_reflns_number_gt                8613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1643P)²+2.6967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10992
_refine_ls_number_parameters     756
_refine_ls_number_restraints     967
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2954
_refine_ls_wR_factor_gt          0.2770
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.26914(14) 0.65665(6) 0.73493(11) 0.0505(4) Uani 1 1 d . . . . .
N1 N 0.45534(18) 0.66291(7) 0.83349(13) 0.0514(5) Uani 1 1 d . . . . .
H1 H 0.444743 0.651884 0.776573 0.062 Uiso 1 1 calc R U . . .
N2 N 0.2802(2) 0.60111(8) 0.59490(16) 0.0589(6) Uani 1 1 d . . . . .
H2 H 0.336509 0.610929 0.632716 0.071 Uiso 1 1 calc R U . . .
C1 C 0.55494(19) 0.65328(7) 0.88868(15) 0.0436(5) Uani 1 1 d D . . . .
C2 C 0.6466(2) 0.67548(8) 0.86755(19) 0.0547(6) Uani 1 1 d . . . . .
C3 C 0.7432(2) 0.66288(9) 0.9188(2) 0.0605(7) Uani 1 1 d D . . . .
H3 H 0.805981 0.677496 0.904092 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7532(2) 0.63062(10) 0.9894(2) 0.0559(6) Uani 1 1 d D . . . .
C5 C 0.6591(2) 0.60962(8) 1.01116(17) 0.0475(5) Uani 1 1 d D . . . .
H5 H 0.663853 0.587445 1.060639 0.057 Uiso 1 1 calc R U . . .
C6 C 0.55977(18) 0.62059(7) 0.96205(15) 0.0399(5) Uani 1 1 d . . . . .
C7 C 0.6249(4) 0.70930(19) 0.7822(4) 0.0487(14) Uani 0.590(7) 1 d D U P A 1
H7 H 0.547232 0.716934 0.769401 0.058 Uiso 0.590(7) 1 calc R U P A 1
C8 C 0.6597(14) 0.6876(3) 0.6961(6) 0.059(2) Uani 0.590(7) 1 d D U P A 1
H8A H 0.619638 0.657753 0.679873 0.071 Uiso 0.590(7) 1 calc R U P A 1
H8B H 0.736391 0.679657 0.708777 0.071 Uiso 0.590(7) 1 calc R U P A 1
C9 C 0.6393(7) 0.7227(3) 0.6144(5) 0.078(2) Uani 0.590(7) 1 d D U P A 1
H9A H 0.662241 0.708181 0.559014 0.093 Uiso 0.590(7) 1 calc R U P A 1
H9B H 0.562244 0.729710 0.600109 0.093 Uiso 0.590(7) 1 calc R U P A 1
C10 C 0.7013(5) 0.7691(2) 0.6390(4) 0.0790(18) Uani 0.590(7) 1 d D U P A 1
H10A H 0.778596 0.762294 0.648633 0.095 Uiso 0.590(7) 1 calc R U P A 1
H10B H 0.685978 0.791837 0.586987 0.095 Uiso 0.590(7) 1 calc R U P A 1
C11 C 0.6711(9) 0.7909(3) 0.7245(5) 0.086(3) Uani 0.590(7) 1 d D U P A 1
H11A H 0.595106 0.800235 0.712937 0.103 Uiso 0.590(7) 1 calc R U P A 1
H11B H 0.713866 0.820098 0.740086 0.103 Uiso 0.590(7) 1 calc R U P A 1
C12 C 0.6895(5) 0.75628(16) 0.8060(4) 0.0663(16) Uani 0.590(7) 1 d D U P A 1
H12A H 0.667016 0.771336 0.861115 0.080 Uiso 0.590(7) 1 calc R U P A 1
H12B H 0.766315 0.748745 0.820667 0.080 Uiso 0.590(7) 1 calc R U P A 1
C13 C 0.8641(3) 0.62061(13) 1.0372(3) 0.0479(9) Uani 0.734(7) 1 d D U P B 1
H13 H 0.906597 0.650489 1.035295 0.057 Uiso 0.734(7) 1 calc R U P B 1
C14 C 0.9154(3) 0.58278(18) 0.9858(4) 0.0600(12) Uani 0.734(7) 1 d D U P B 1
H14A H 0.917725 0.593779 0.921856 0.072 Uiso 0.734(7) 1 calc R U P B 1
H14B H 0.871602 0.553493 0.982353 0.072 Uiso 0.734(7) 1 calc R U P B 1
C15 C 1.0281(3) 0.5712(2) 1.0323(4) 0.0754(14) Uani 0.734(7) 1 d D U P B 1
H15A H 1.055116 0.543669 1.000545 0.090 Uiso 0.734(7) 1 calc R U P B 1
H15B H 1.074864 0.598765 1.025282 0.090 Uiso 0.734(7) 1 calc R U P B 1
C16 C 1.0341(4) 0.55978(19) 1.1338(4) 0.0768(14) Uani 0.734(7) 1 d D U P B 1
H16A H 0.999404 0.528656 1.140341 0.092 Uiso 0.734(7) 1 calc R U P B 1
H16B H 1.109805 0.556832 1.161656 0.092 Uiso 0.734(7) 1 calc R U P B 1
C17 C 0.9826(4) 0.5964(2) 1.1848(4) 0.0743(13) Uani 0.734(7) 1 d D U P B 1
H17A H 1.024628 0.626161 1.187610 0.089 Uiso 0.734(7) 1 calc R U P B 1
H17B H 0.981691 0.585319 1.248916 0.089 Uiso 0.734(7) 1 calc R U P B 1
C18 C 0.8687(4) 0.6064(2) 1.1387(3) 0.0751(15) Uani 0.734(7) 1 d D U P B 1
H18A H 0.838486 0.632474 1.172330 0.090 Uiso 0.734(7) 1 calc R U P B 1
H18B H 0.824593 0.577663 1.142702 0.090 Uiso 0.734(7) 1 calc R U P B 1
C19 C 0.45728(18) 0.59869(7) 0.98487(16) 0.0432(5) Uani 1 1 d . . . . .
H19 H 0.402037 0.624318 0.975820 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4648(2) 0.58214(9) 1.08509(17) 0.0546(6) Uani 1 1 d . . . . .
H20A H 0.516028 0.555453 1.096541 0.066 Uiso 1 1 calc R U . . .
H20B H 0.490849 0.608581 1.127254 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3554(3) 0.56594(10) 1.1042(2) 0.0655(8) Uani 1 1 d . . . . .
H21A H 0.361387 0.554490 1.168746 0.079 Uiso 1 1 calc R U . . .
H21B H 0.305964 0.593399 1.097188 0.079 Uiso 1 1 calc R U . . .
C22 C 0.3103(2) 0.52637(9) 1.0389(2) 0.0601(7) Uani 1 1 d . . . . .
H22A H 0.237180 0.518765 1.049899 0.072 Uiso 1 1 calc R U . . .
H22B H 0.354343 0.497383 1.052056 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3078(2) 0.54038(11) 0.9381(2) 0.0627(7) Uani 1 1 d . . . . .
H23A H 0.254157 0.565784 0.921942 0.075 Uiso 1 1 calc R U . . .
H23B H 0.286125 0.512509 0.898210 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4162(2) 0.55804(9) 0.91967(17) 0.0496(5) Uani 1 1 d . . . . .
H24A H 0.410242 0.569196 0.854934 0.059 Uiso 1 1 calc R U . . .
H24B H 0.467706 0.531375 0.927860 0.059 Uiso 1 1 calc R U . . .
C25 C 0.27366(19) 0.68632(7) 0.81112(15) 0.0438(5) Uani 1 1 d . . . . .
C26 C 0.37402(19) 0.68848(7) 0.86342(15) 0.0424(5) Uani 1 1 d . . . . .
C27 C 0.3877(2) 0.71503(8) 0.94436(16) 0.0475(5) Uani 1 1 d . . . . .
H27 H 0.456152 0.717203 0.980623 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3012(2) 0.73857(8) 0.97269(18) 0.0532(6) Uani 1 1 d . . . . .
C29 C 0.2042(2) 0.73680(9) 0.9173(2) 0.0581(7) Uani 1 1 d . . . . .
H29 H 0.146123 0.753727 0.935660 0.070 Uiso 1 1 calc R U . . .
C30 C 0.1879(2) 0.71080(9) 0.83443(19) 0.0532(6) Uani 1 1 d . . . . .
C31 C 0.0798(2) 0.70802(13) 0.7726(3) 0.0754(9) Uani 1 1 d D . . . .
C32 C 0.0902(8) 0.6737(3) 0.6934(6) 0.055(2) Uani 0.492(8) 1 d D U P C 1
C33 C -0.0007(5) 0.6655(2) 0.6295(5) 0.0529(15) Uani 0.492(8) 1 d D U P C 1
H33 H -0.065675 0.680202 0.638406 0.064 Uiso 0.492(8) 1 calc R U P C 1
C34 C 0.0010(4) 0.6364(2) 0.5532(5) 0.0568(16) Uani 0.492(8) 1 d D U P C 1
C35 C 0.0948(5) 0.6133(2) 0.5407(6) 0.0539(19) Uani 0.492(8) 1 d D U P C 1
H35 H 0.094989 0.590827 0.492281 0.065 Uiso 0.492(8) 1 calc R U P C 1
C36 C 0.1855(2) 0.62329(10) 0.5983(2) 0.0630(7) Uani 1 1 d D U . . .
C37 C 0.1767(2) 0.65397(10) 0.67445(19) 0.0558(6) Uani 1 1 d D U . . .
C38 C 0.3214(3) 0.72512(11) 1.1429(2) 0.0785(10) Uani 1 1 d . . . . .
H38A H 0.255133 0.706724 1.136770 0.118 Uiso 1 1 calc R U . . .
H38B H 0.332582 0.741270 1.202972 0.118 Uiso 1 1 calc R U . . .
H38C H 0.381188 0.703624 1.138605 0.118 Uiso 1 1 calc R U . . .
C39 C 0.3140(3) 0.76178(10) 1.0664(2) 0.0675(8) Uani 1 1 d . . . . .
H39A H 0.252454 0.782971 1.070034 0.081 Uiso 1 1 calc R U . . .
H39B H 0.379184 0.781581 1.074962 0.081 Uiso 1 1 calc R U . . .
C40 C -0.0004(3) 0.6846(2) 0.8273(4) 0.1128(15) Uani 1 1 d . U . . .
H40A H -0.067899 0.679400 0.786420 0.169 Uiso 1 1 calc R U . . .
H40B H -0.012355 0.705426 0.878469 0.169 Uiso 1 1 calc R U . . .
H40C H 0.027838 0.653923 0.851981 0.169 Uiso 1 1 calc R U . . .
C41 C 0.0428(3) 0.75844(17) 0.7443(4) 0.1043(14) Uani 1 1 d . . . . .
H41A H 0.092085 0.772643 0.706575 0.156 Uiso 1 1 calc R U . . .
H41B H 0.041463 0.777849 0.799796 0.156 Uiso 1 1 calc R U . . .
H41C H -0.028763 0.757148 0.708496 0.156 Uiso 1 1 calc R U . . .
C42 C -0.1157(12) 0.6746(5) 0.4364(11) 0.145(5) Uani 0.492(8) 1 d D U P C 1
H42A H -0.176772 0.672354 0.386988 0.218 Uiso 0.492(8) 1 calc R U P C 1
H42B H -0.051776 0.682848 0.409665 0.218 Uiso 0.492(8) 1 calc R U P C 1
H42C H -0.129169 0.699296 0.480469 0.218 Uiso 0.492(8) 1 calc R U P C 1
C43 C -0.0990(5) 0.6270(3) 0.4859(6) 0.083(2) Uani 0.492(8) 1 d D U P C 1
H43A H -0.159577 0.618976 0.518381 0.100 Uiso 0.492(8) 1 calc R U P C 1
H43B H -0.088387 0.600954 0.442557 0.100 Uiso 0.492(8) 1 calc R U P C 1
C44 C 0.2933(2) 0.56259(9) 0.53293(19) 0.0590(6) Uani 1 1 d D U . . .
C45 C 0.2933(3) 0.51448(10) 0.5640(2) 0.0624(7) Uani 1 1 d . . . . .
C46 C 0.3057(3) 0.47905(10) 0.5008(2) 0.0666(7) Uani 1 1 d . . . . .
H46 H 0.306204 0.446766 0.520317 0.080 Uiso 1 1 calc R U . . .
C47 C 0.3172(3) 0.48879(10) 0.4103(2) 0.0640(7) Uani 1 1 d . . . . .
C48 C 0.3202(3) 0.53660(10) 0.38301(19) 0.0638(7) Uani 1 1 d D U . . .
H48 H 0.329836 0.543604 0.321304 0.077 Uiso 1 1 calc R U . . .
C49 C 0.3096(2) 0.57427(9) 0.44316(18) 0.0586(6) Uani 1 1 d D U . . .
C50 C 0.2779(3) 0.50218(12) 0.6630(2) 0.0733(8) Uani 1 1 d . . . . .
H50 H 0.310805 0.528470 0.703731 0.088 Uiso 1 1 calc R U . . .
C51 C 0.1635(4) 0.50047(15) 0.6726(3) 0.0908(11) Uani 1 1 d . . . . .
H51A H 0.126630 0.527641 0.640173 0.136 Uiso 1 1 calc R U . . .
H51B H 0.156018 0.501885 0.738232 0.136 Uiso 1 1 calc R U . . .
H51C H 0.132317 0.470748 0.645839 0.136 Uiso 1 1 calc R U . . .
C52 C 0.3308(4) 0.45662(15) 0.6987(3) 0.0971(13) Uani 1 1 d . . . . .
H52A H 0.298337 0.429808 0.661855 0.146 Uiso 1 1 calc R U . . .
H52B H 0.321717 0.452167 0.763461 0.146 Uiso 1 1 calc R U . . .
H52C H 0.406855 0.458149 0.694064 0.146 Uiso 1 1 calc R U . . .
C53 C 0.3277(3) 0.44819(11) 0.3420(2) 0.0740(9) Uani 1 1 d . . . . .
H53 H 0.326752 0.417661 0.377103 0.089 Uiso 1 1 calc R U . . .
C54 C 0.2356(4) 0.44683(15) 0.2659(3) 0.1068(15) Uani 1 1 d . . . . .
H54A H 0.170024 0.440853 0.291814 0.160 Uiso 1 1 calc R U . . .
H54B H 0.246216 0.421315 0.222559 0.160 Uiso 1 1 calc R U . . .
H54C H 0.229878 0.477447 0.233379 0.160 Uiso 1 1 calc R U . . .
C55 C 0.4321(4) 0.45003(14) 0.3050(3) 0.0967(13) Uani 1 1 d . . . . .
H55A H 0.434458 0.478772 0.267386 0.145 Uiso 1 1 calc R U . . .
H55B H 0.438785 0.421800 0.266907 0.145 Uiso 1 1 calc R U . . .
H55C H 0.490883 0.450701 0.356671 0.145 Uiso 1 1 calc R U . . .
C56 C 0.3347(12) 0.6254(2) 0.4184(6) 0.065(3) Uani 0.54(3) 1 d D U P D 1
H56 H 0.291073 0.646206 0.453703 0.079 Uiso 0.54(3) 1 calc R U P D 1
C57 C 0.308(2) 0.6409(5) 0.3172(6) 0.121(6) Uani 0.54(3) 1 d D U P D 1
H57A H 0.305014 0.675731 0.313833 0.182 Uiso 0.54(3) 1 calc R U P D 1
H57B H 0.238839 0.627624 0.290504 0.182 Uiso 0.54(3) 1 calc R U P D 1
H57C H 0.363053 0.629183 0.282650 0.182 Uiso 0.54(3) 1 calc R U P D 1
C58 C 0.4512(10) 0.6382(4) 0.4531(13) 0.087(3) Uani 0.54(3) 1 d D U P D 1
H58A H 0.497831 0.619231 0.419705 0.131 Uiso 0.54(3) 1 calc R U P D 1
H58B H 0.467668 0.631359 0.519413 0.131 Uiso 0.54(3) 1 calc R U P D 1
H58C H 0.462689 0.672137 0.442479 0.131 Uiso 0.54(3) 1 calc R U P D 1
C59 C 0.6626(8) 0.7143(2) 0.8017(5) 0.059(2) Uani 0.410(7) 1 d D U P A 2
H59 H 0.740691 0.720708 0.816969 0.071 Uiso 0.410(7) 1 calc R U P A 2
C60 C 0.6531(17) 0.6943(5) 0.7061(8) 0.053(3) Uani 0.410(7) 1 d D U P A 2
H60A H 0.579868 0.682256 0.686892 0.063 Uiso 0.410(7) 1 calc R U P A 2
H60B H 0.702807 0.667110 0.705731 0.063 Uiso 0.410(7) 1 calc R U P A 2
C61 C 0.6785(9) 0.7320(4) 0.6378(7) 0.073(3) Uani 0.410(7) 1 d D U P A 2
H61A H 0.755824 0.738883 0.648320 0.087 Uiso 0.410(7) 1 calc R U P A 2
H61B H 0.659329 0.719968 0.573846 0.087 Uiso 0.410(7) 1 calc R U P A 2
C62 C 0.6171(10) 0.7770(3) 0.6497(6) 0.091(3) Uani 0.410(7) 1 d D U P A 2
H62A H 0.540095 0.770288 0.633377 0.109 Uiso 0.410(7) 1 calc R U P A 2
H62B H 0.636192 0.801360 0.606183 0.109 Uiso 0.410(7) 1 calc R U P A 2
C63 C 0.6379(13) 0.7969(4) 0.7465(7) 0.079(3) Uani 0.410(7) 1 d D U P A 2
H63A H 0.591826 0.825019 0.750337 0.094 Uiso 0.410(7) 1 calc R U P A 2
H63B H 0.712850 0.807500 0.760134 0.094 Uiso 0.410(7) 1 calc R U P A 2
C64 C 0.6166(6) 0.7604(2) 0.8192(5) 0.0556(17) Uani 0.410(7) 1 d D U P A 2
H64A H 0.647781 0.771833 0.881393 0.067 Uiso 0.410(7) 1 calc R U P A 2
H64B H 0.538847 0.756864 0.817946 0.067 Uiso 0.410(7) 1 calc R U P A 2
C65 C 0.8446(8) 0.6038(5) 1.0605(10) 0.071(4) Uani 0.266(7) 1 d D U P B 2
H65 H 0.804278 0.582208 1.097260 0.086 Uiso 0.266(7) 1 calc R U P B 2
C66 C 0.9019(9) 0.6377(4) 1.1305(10) 0.078(4) Uani 0.266(7) 1 d D U P B 2
H66A H 0.851838 0.647786 1.172512 0.094 Uiso 0.266(7) 1 calc R U P B 2
H66B H 0.921086 0.666452 1.097491 0.094 Uiso 0.266(7) 1 calc R U P B 2
C67 C 1.0017(10) 0.6189(6) 1.1887(10) 0.095(5) Uani 0.266(7) 1 d D U P B 2
H67A H 0.980866 0.599162 1.239169 0.114 Uiso 0.266(7) 1 calc R U P B 2
H67B H 1.043487 0.646197 1.217537 0.114 Uiso 0.266(7) 1 calc R U P B 2
C68 C 1.0723(10) 0.5894(7) 1.1359(13) 0.116(5) Uani 0.266(7) 1 d D U P B 2
H68A H 1.128995 0.574160 1.180154 0.140 Uiso 0.266(7) 1 calc R U P B 2
H68B H 1.106901 0.610518 1.095156 0.140 Uiso 0.266(7) 1 calc R U P B 2
C69 C 1.0093(12) 0.5508(5) 1.0773(15) 0.100(5) Uani 0.266(7) 1 d D U P B 2
H69A H 1.056820 0.534599 1.039351 0.121 Uiso 0.266(7) 1 calc R U P B 2
H69B H 0.984644 0.526697 1.118728 0.121 Uiso 0.266(7) 1 calc R U P B 2
C70 C 0.9135(12) 0.5708(6) 1.0140(10) 0.091(6) Uani 0.266(7) 1 d D U P B 2
H70A H 0.939218 0.588292 0.962889 0.110 Uiso 0.266(7) 1 calc R U P B 2
H70B H 0.869282 0.543945 0.986495 0.110 Uiso 0.266(7) 1 calc R U P B 2
C71 C 0.3153(10) 0.6261(2) 0.4147(6) 0.060(3) Uani 0.46(3) 1 d D U P D 2
H71 H 0.294102 0.647222 0.463787 0.072 Uiso 0.46(3) 1 calc R U P D 2
C72 C 0.4306(9) 0.6350(5) 0.4044(16) 0.090(4) Uani 0.46(3) 1 d D U P D 2
H72A H 0.444876 0.621595 0.345664 0.135 Uiso 0.46(3) 1 calc R U P D 2
H72B H 0.477133 0.619722 0.455587 0.135 Uiso 0.46(3) 1 calc R U P D 2
H72C H 0.444315 0.669327 0.405369 0.135 Uiso 0.46(3) 1 calc R U P D 2
C73 C 0.2422(13) 0.6344(3) 0.3235(6) 0.073(3) Uani 0.46(3) 1 d D U P D 2
H73A H 0.236475 0.668681 0.310948 0.110 Uiso 0.46(3) 1 calc R U P D 2
H73B H 0.171409 0.621465 0.327654 0.110 Uiso 0.46(3) 1 calc R U P D 2
H73C H 0.271590 0.618468 0.273448 0.110 Uiso 0.46(3) 1 calc R U P D 2
C74 C 0.0810(8) 0.6843(4) 0.6789(5) 0.073(3) Uani 0.508(8) 1 d D U P C 2
C75 C -0.0020(6) 0.6834(4) 0.5978(5) 0.094(3) Uani 0.508(8) 1 d D U P C 2
H75 H -0.064231 0.702016 0.598524 0.113 Uiso 0.508(8) 1 calc R U P C 2
C76 C 0.0064(6) 0.6569(4) 0.5216(5) 0.099(3) Uani 0.508(8) 1 d D U P C 2
C77 C 0.0973(7) 0.6292(4) 0.5207(7) 0.090(3) Uani 0.508(8) 1 d D U P C 2
H77 H 0.103091 0.612510 0.465228 0.107 Uiso 0.508(8) 1 calc R U P C 2
C78 C -0.1931(5) 0.6452(3) 0.4713(5) 0.081(2) Uani 0.508(8) 1 d D U P C 2
H78A H -0.249564 0.652751 0.420088 0.121 Uiso 0.508(8) 1 calc R U P C 2
H78B H -0.197657 0.667042 0.522877 0.121 Uiso 0.508(8) 1 calc R U P C 2
H78C H -0.201423 0.612372 0.491565 0.121 Uiso 0.508(8) 1 calc R U P C 2
C79 C -0.0851(5) 0.6508(5) 0.4394(7) 0.107(3) Uani 0.508(8) 1 d D U P C 2
H79A H -0.086933 0.678951 0.398414 0.128 Uiso 0.508(8) 1 calc R U P C 2
H79B H -0.070870 0.622404 0.403105 0.128 Uiso 0.508(8) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C37 1.363(3) . ?
O1 C25 1.386(3) . ?
N1 C26 1.382(3) . ?
N1 C1 1.421(3) . ?
N1 H1 0.8800 . ?
N2 C36 1.363(4) . ?
N2 C44 1.437(3) . ?
N2 H2 0.8800 . ?
C1 C2 1.396(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.385(4) . ?
C2 C59 1.490(6) . ?
C2 C7 1.560(5) . ?
C3 C4 1.365(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(4) . ?
C4 C13 1.503(5) . ?
C4 C65 1.624(12) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C19 1.522(3) . ?
C7 C8 1.524(9) . ?
C7 C12 1.565(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.541(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.536(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.495(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.530(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(5) . ?
C13 C18 1.532(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.525(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.479(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.529(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(3) . ?
C19 C24 1.528(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.528(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.523(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.374(3) . ?
C25 C26 1.386(4) . ?
C26 C27 1.388(3) . ?
C27 C28 1.398(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(4) . ?
C28 C39 1.506(4) . ?
C29 C30 1.405(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.529(5) . ?
C31 C74 1.527(5) . ?
C31 C41 1.529(6) . ?
C31 C32 1.530(6) . ?
C31 C40 1.535(5) . ?
C32 C37 1.296(9) . ?
C32 C33 1.392(10) . ?
C33 C34 1.385(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(7) . ?
C34 C43 1.509(6) . ?
C35 C36 1.350(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.426(4) . ?
C36 C77 1.479(9) . ?
C37 C74 1.494(10) . ?
C38 C39 1.513(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.520(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.400(4) . ?
C44 C45 1.425(4) . ?
C45 C46 1.384(4) . ?
C45 C50 1.531(4) . ?
C46 C47 1.382(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(4) . ?
C47 C53 1.535(4) . ?
C48 C49 1.395(4) . ?
C48 H48 0.9500 . ?
C49 C71 1.517(6) . ?
C49 C56 1.526(6) . ?
C50 C51 1.481(6) . ?
C50 C52 1.502(5) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.490(6) . ?
C53 C55 1.507(6) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.531(7) . ?
C56 C58 1.534(8) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C64 1.457(8) . ?
C59 C60 1.497(10) . ?
C59 H59 1.0000 . ?
C60 C61 1.524(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.508(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.509(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.530(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.505(7) . ?
C65 C70 1.505(8) . ?
C65 H65 1.0000 . ?
C66 C67 1.512(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.517(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.530(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.522(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.516(9) . ?
C71 C73 1.525(8) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.466(10) . ?
C75 C76 1.357(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.394(12) . ?
C76 C79 1.552(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.522(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?

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
C37 O1 C25 118.89(19) . . ?
C26 N1 C1 124.26(19) . . ?
C26 N1 H1 117.9 . . ?
C1 N1 H1 117.9 . . ?
C36 N2 C44 123.6(2) . . ?
C36 N2 H2 118.2 . . ?
C44 N2 H2 118.2 . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 N1 119.4(2) . . ?
C6 C1 N1 119.4(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C59 110.0(4) . . ?
C1 C2 C59 132.0(4) . . ?
C3 C2 C7 128.7(3) . . ?
C1 C2 C7 113.3(3) . . ?
C4 C3 C2 123.6(2) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C13 116.8(3) . . ?
C5 C4 C13 125.7(3) . . ?
C3 C4 C65 140.3(7) . . ?
C5 C4 C65 102.1(6) . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C19 122.52(19) . . ?
C1 C6 C19 119.4(2) . . ?
C8 C7 C2 112.4(5) . . ?
C8 C7 C12 108.3(7) . . ?
C2 C7 C12 108.1(4) . . ?
C8 C7 H7 109.3 . . ?
C2 C7 H7 109.3 . . ?
C12 C7 H7 109.3 . . ?
C7 C8 C9 110.5(7) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 109.9(7) . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 110.9(6) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.3(6) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C7 110.4(5) . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C4 C13 C14 110.2(3) . . ?
C4 C13 C18 113.4(3) . . ?
C14 C13 C18 110.2(4) . . ?
C4 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C18 C13 H13 107.6 . . ?
C13 C14 C15 112.0(4) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 112.9(4) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 112.8(4) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 111.6(4) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C13 111.8(4) . . ?
C17 C18 H18A 109.3 . . ?
C13 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C13 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C6 C19 C20 113.7(2) . . ?
C6 C19 C24 112.83(18) . . ?
C20 C19 C24 109.79(19) . . ?
C6 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
C24 C19 H19 106.7 . . ?
C21 C20 C19 109.8(2) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 111.7(2) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 111.8(2) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 111.5(2) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 111.4(2) . . ?
C23 C24 H24A 109.3 . . ?
C19 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C30 C25 O1 124.2(2) . . ?
C30 C25 C26 122.6(2) . . ?
O1 C25 C26 113.20(19) . . ?
N1 C26 C25 118.1(2) . . ?
N1 C26 C27 123.0(2) . . ?
C25 C26 C27 118.8(2) . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 C39 121.2(2) . . ?
C27 C28 C39 119.6(3) . . ?
C28 C29 C30 122.2(2) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 117.1(3) . . ?
C25 C30 C31 120.2(2) . . ?
C29 C30 C31 122.7(2) . . ?
C74 C31 C41 101.8(6) . . ?
C74 C31 C30 115.1(4) . . ?
C41 C31 C30 109.0(3) . . ?
C41 C31 C32 115.9(5) . . ?
C30 C31 C32 107.9(4) . . ?
C74 C31 C40 112.3(5) . . ?
C41 C31 C40 109.7(3) . . ?
C30 C31 C40 108.7(3) . . ?
C32 C31 C40 105.4(5) . . ?
C37 C32 C33 115.5(5) . . ?
C37 C32 C31 127.2(7) . . ?
C33 C32 C31 117.1(7) . . ?
C34 C33 C32 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.8(5) . . ?
C33 C34 C43 121.0(5) . . ?
C35 C34 C43 119.0(6) . . ?
C36 C35 C34 119.2(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 N2 123.9(4) . . ?
C35 C36 C37 116.9(4) . . ?
N2 C36 C37 118.5(3) . . ?
N2 C36 C77 126.5(5) . . ?
C37 C36 C77 113.1(5) . . ?
C32 C37 O1 120.9(4) . . ?
C32 C37 C36 126.4(4) . . ?
O1 C37 C36 112.3(2) . . ?
O1 C37 C74 124.6(3) . . ?
C36 C37 C74 122.6(3) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C39 C38 111.5(2) . . ?
C28 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C28 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C43 C42 101.5(7) . . ?
C34 C43 H43A 111.5 . . ?
C42 C43 H43A 111.5 . . ?
C34 C43 H43B 111.5 . . ?
C42 C43 H43B 111.5 . . ?
H43A C43 H43B 109.3 . . ?
C49 C44 C45 121.9(2) . . ?
C49 C44 N2 117.6(2) . . ?
C45 C44 N2 120.4(2) . . ?
C46 C45 C44 117.5(3) . . ?
C46 C45 C50 121.0(3) . . ?
C44 C45 C50 121.5(3) . . ?
C47 C46 C45 122.6(3) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 118.3(3) . . ?
C46 C47 C53 120.6(3) . . ?
C48 C47 C53 121.1(3) . . ?
C49 C48 C47 122.4(3) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C48 C49 C44 117.2(2) . . ?
C48 C49 C71 122.7(4) . . ?
C44 C49 C71 120.1(4) . . ?
C48 C49 C56 121.3(4) . . ?
C44 C49 C56 120.6(4) . . ?
C51 C50 C52 109.5(3) . . ?
C51 C50 C45 111.4(3) . . ?
C52 C50 C45 114.0(3) . . ?
C51 C50 H50 107.2 . . ?
C52 C50 H50 107.2 . . ?
C45 C50 H50 107.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
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 . . ?
C54 C53 C55 111.5(3) . . ?
C54 C53 C47 111.7(3) . . ?
C55 C53 C47 112.1(3) . . ?
C54 C53 H53 107.1 . . ?
C55 C53 H53 107.1 . . ?
C47 C53 H53 107.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C56 C57 118.2(8) . . ?
C49 C56 C58 111.5(8) . . ?
C57 C56 C58 108.4(7) . . ?
C49 C56 H56 106.0 . . ?
C57 C56 H56 106.0 . . ?
C58 C56 H56 106.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C59 C2 116.0(5) . . ?
C64 C59 C60 121.4(8) . . ?
C2 C59 C60 109.2(7) . . ?
C64 C59 H59 102.3 . . ?
C2 C59 H59 102.3 . . ?
C60 C59 H59 102.3 . . ?
C59 C60 C61 110.9(9) . . ?
C59 C60 H60A 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C62 C61 C60 110.0(9) . . ?
C62 C61 H61A 109.7 . . ?
C60 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 C63 113.5(9) . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
C63 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C64 112.4(8) . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
C59 C64 C63 110.7(6) . . ?
C59 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C66 C65 C70 116.2(7) . . ?
C66 C65 C4 111.7(9) . . ?
C70 C65 C4 113.8(9) . . ?
C66 C65 H65 104.6 . . ?
C70 C65 H65 104.6 . . ?
C4 C65 H65 104.6 . . ?
C65 C66 C67 116.2(7) . . ?
C65 C66 H66A 108.2 . . ?
C67 C66 H66A 108.2 . . ?
C65 C66 H66B 108.2 . . ?
C67 C66 H66B 108.2 . . ?
H66A C66 H66B 107.4 . . ?
C66 C67 C68 114.4(8) . . ?
C66 C67 H67A 108.6 . . ?
C68 C67 H67A 108.7 . . ?
C66 C67 H67B 108.7 . . ?
C68 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 C69 111.9(11) . . ?
C67 C68 H68A 109.2 . . ?
C69 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
C69 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C70 C69 C68 112.5(8) . . ?
C70 C69 H69A 109.1 . . ?
C68 C69 H69A 109.1 . . ?
C70 C69 H69B 109.1 . . ?
C68 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C65 C70 C69 114.7(8) . . ?
C65 C70 H70A 108.6 . . ?
C69 C70 H70A 108.6 . . ?
C65 C70 H70B 108.6 . . ?
C69 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C72 C71 C49 105.8(8) . . ?
C72 C71 C73 111.0(7) . . ?
C49 C71 C73 109.8(7) . . ?
C72 C71 H71 110.0 . . ?
C49 C71 H71 110.0 . . ?
C73 C71 H71 110.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C37 116.4(5) . . ?
C75 C74 C31 129.2(7) . . ?
C37 C74 C31 114.0(6) . . ?
C76 C75 C74 122.7(8) . . ?
C76 C75 H75 118.7 . . ?
C74 C75 H75 118.7 . . ?
C75 C76 C77 118.7(8) . . ?
C75 C76 C79 123.7(8) . . ?
C77 C76 C79 117.2(8) . . ?
C76 C77 C36 126.0(9) . . ?
C76 C77 H77 117.0 . . ?
C36 C77 H77 117.0 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C78 C79 C76 112.2(7) . . ?
C78 C79 H79A 109.2 . . ?
C76 C79 H79A 109.2 . . ?
C78 C79 H79B 109.2 . . ?
C76 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 N1 C1 C2 -110.4(3) . . . . ?
C26 N1 C1 C6 71.3(3) . . . . ?
C6 C1 C2 C3 2.5(3) . . . . ?
N1 C1 C2 C3 -175.8(2) . . . . ?
C6 C1 C2 C59 -172.7(5) . . . . ?
N1 C1 C2 C59 9.1(5) . . . . ?
C6 C1 C2 C7 178.3(3) . . . . ?
N1 C1 C2 C7 0.0(4) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C59 C2 C3 C4 175.2(4) . . . . ?
C7 C2 C3 C4 -176.1(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 C13 179.3(3) . . . . ?
C2 C3 C4 C65 175.2(6) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C13 C4 C5 C6 -179.0(3) . . . . ?
C65 C4 C5 C6 -176.4(4) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C19 -179.5(2) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
N1 C1 C6 C5 176.04(19) . . . . ?
C2 C1 C6 C19 177.68(19) . . . . ?
N1 C1 C6 C19 -4.0(3) . . . . ?
C3 C2 C7 C8 71.0(8) . . . . ?
C1 C2 C7 C8 -104.2(8) . . . . ?
C3 C2 C7 C12 -48.5(6) . . . . ?
C1 C2 C7 C12 136.3(4) . . . . ?
C2 C7 C8 C9 -178.6(8) . . . . ?
C12 C7 C8 C9 -59.2(12) . . . . ?
C7 C8 C9 C10 59.3(13) . . . . ?
C8 C9 C10 C11 -57.3(10) . . . . ?
C9 C10 C11 C12 57.0(9) . . . . ?
C10 C11 C12 C7 -57.6(9) . . . . ?
C8 C7 C12 C11 58.1(9) . . . . ?
C2 C7 C12 C11 -179.9(5) . . . . ?
C3 C4 C13 C14 -85.4(4) . . . . ?
C5 C4 C13 C14 94.7(4) . . . . ?
C3 C4 C13 C18 150.5(4) . . . . ?
C5 C4 C13 C18 -29.4(5) . . . . ?
C4 C13 C14 C15 -179.6(4) . . . . ?
C18 C13 C14 C15 -53.8(5) . . . . ?
C13 C14 C15 C16 52.0(6) . . . . ?
C14 C15 C16 C17 -51.3(6) . . . . ?
C15 C16 C17 C18 52.6(6) . . . . ?
C16 C17 C18 C13 -55.3(6) . . . . ?
C4 C13 C18 C17 179.8(4) . . . . ?
C14 C13 C18 C17 55.7(6) . . . . ?
C5 C6 C19 C20 24.9(3) . . . . ?
C1 C6 C19 C20 -155.0(2) . . . . ?
C5 C6 C19 C24 -100.9(3) . . . . ?
C1 C6 C19 C24 79.1(2) . . . . ?
C6 C19 C20 C21 173.69(19) . . . . ?
C24 C19 C20 C21 -58.9(3) . . . . ?
C19 C20 C21 C22 57.5(3) . . . . ?
C20 C21 C22 C23 -54.2(3) . . . . ?
C21 C22 C23 C24 52.3(3) . . . . ?
C22 C23 C24 C19 -54.6(3) . . . . ?
C6 C19 C24 C23 -174.1(2) . . . . ?
C20 C19 C24 C23 58.0(3) . . . . ?
C37 O1 C25 C30 5.4(3) . . . . ?
C37 O1 C25 C26 -175.60(19) . . . . ?
C1 N1 C26 C25 -165.8(2) . . . . ?
C1 N1 C26 C27 12.4(3) . . . . ?
C30 C25 C26 N1 -179.3(2) . . . . ?
O1 C25 C26 N1 1.7(3) . . . . ?
C30 C25 C26 C27 2.4(3) . . . . ?
O1 C25 C26 C27 -176.63(18) . . . . ?
N1 C26 C27 C28 -177.4(2) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 C27 C28 C29 -3.0(3) . . . . ?
C26 C27 C28 C39 172.0(2) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C39 C28 C29 C30 -172.7(2) . . . . ?
O1 C25 C30 C29 175.8(2) . . . . ?
C26 C25 C30 C29 -3.2(3) . . . . ?
O1 C25 C30 C31 -2.7(4) . . . . ?
C26 C25 C30 C31 178.4(2) . . . . ?
C28 C29 C30 C25 0.9(4) . . . . ?
C28 C29 C30 C31 179.2(3) . . . . ?
C25 C30 C31 C74 -10.3(7) . . . . ?
C29 C30 C31 C74 171.4(6) . . . . ?
C25 C30 C31 C41 -123.8(3) . . . . ?
C29 C30 C31 C41 57.9(4) . . . . ?
C25 C30 C31 C32 2.8(6) . . . . ?
C29 C30 C31 C32 -175.5(5) . . . . ?
C25 C30 C31 C40 116.6(3) . . . . ?
C29 C30 C31 C40 -61.7(4) . . . . ?
C41 C31 C32 C37 115.5(9) . . . . ?
C30 C31 C32 C37 -6.9(12) . . . . ?
C40 C31 C32 C37 -123.0(10) . . . . ?
C41 C31 C32 C33 -58.5(10) . . . . ?
C30 C31 C32 C33 179.0(7) . . . . ?
C40 C31 C32 C33 63.0(9) . . . . ?
C37 C32 C33 C34 2.8(12) . . . . ?
C31 C32 C33 C34 177.5(7) . . . . ?
C32 C33 C34 C35 2.1(9) . . . . ?
C32 C33 C34 C43 178.5(8) . . . . ?
C33 C34 C35 C36 -6.5(9) . . . . ?
C43 C34 C35 C36 177.1(7) . . . . ?
C34 C35 C36 N2 176.8(5) . . . . ?
C34 C35 C36 C37 5.8(8) . . . . ?
C44 N2 C36 C35 -3.7(6) . . . . ?
C44 N2 C36 C37 167.1(2) . . . . ?
C44 N2 C36 C77 -29.5(6) . . . . ?
C33 C32 C37 O1 -175.4(5) . . . . ?
C31 C32 C37 O1 10.5(13) . . . . ?
C33 C32 C37 C36 -3.5(12) . . . . ?
C31 C32 C37 C36 -177.7(6) . . . . ?
C25 O1 C37 C32 -9.0(7) . . . . ?
C25 O1 C37 C36 178.1(2) . . . . ?
C25 O1 C37 C74 6.0(6) . . . . ?
C35 C36 C37 C32 -0.8(8) . . . . ?
N2 C36 C37 C32 -172.2(7) . . . . ?
C35 C36 C37 O1 171.7(4) . . . . ?
N2 C36 C37 O1 0.2(4) . . . . ?
C77 C36 C37 O1 -165.2(4) . . . . ?
N2 C36 C37 C74 172.5(6) . . . . ?
C77 C36 C37 C74 7.0(7) . . . . ?
C29 C28 C39 C38 102.6(3) . . . . ?
C27 C28 C39 C38 -72.2(4) . . . . ?
C33 C34 C43 C42 72.4(11) . . . . ?
C35 C34 C43 C42 -111.3(10) . . . . ?
C36 N2 C44 C49 84.4(4) . . . . ?
C36 N2 C44 C45 -97.9(4) . . . . ?
C49 C44 C45 C46 -2.7(5) . . . . ?
N2 C44 C45 C46 179.7(3) . . . . ?
C49 C44 C45 C50 178.6(3) . . . . ?
N2 C44 C45 C50 0.9(5) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
C50 C45 C46 C47 178.4(3) . . . . ?
C45 C46 C47 C48 2.3(5) . . . . ?
C45 C46 C47 C53 -178.4(3) . . . . ?
C46 C47 C48 C49 -1.4(5) . . . . ?
C53 C47 C48 C49 179.2(3) . . . . ?
C47 C48 C49 C44 -1.3(5) . . . . ?
C47 C48 C49 C71 178.6(6) . . . . ?
C47 C48 C49 C56 167.8(7) . . . . ?
C45 C44 C49 C48 3.4(5) . . . . ?
N2 C44 C49 C48 -178.8(3) . . . . ?
C45 C44 C49 C71 -176.5(6) . . . . ?
N2 C44 C49 C71 1.2(7) . . . . ?
C45 C44 C49 C56 -165.8(7) . . . . ?
N2 C44 C49 C56 11.9(8) . . . . ?
C46 C45 C50 C51 -94.6(4) . . . . ?
C44 C45 C50 C51 84.1(4) . . . . ?
C46 C45 C50 C52 29.9(5) . . . . ?
C44 C45 C50 C52 -151.4(3) . . . . ?
C46 C47 C53 C54 115.0(4) . . . . ?
C48 C47 C53 C54 -65.7(5) . . . . ?
C46 C47 C53 C55 -119.0(4) . . . . ?
C48 C47 C53 C55 60.4(5) . . . . ?
C48 C49 C56 C57 35.5(11) . . . . ?
C44 C49 C56 C57 -155.7(9) . . . . ?
C48 C49 C56 C58 -91.1(8) . . . . ?
C44 C49 C56 C58 77.7(12) . . . . ?
C3 C2 C59 C64 -112.8(7) . . . . ?
C1 C2 C59 C64 62.6(10) . . . . ?
C3 C2 C59 C60 105.5(10) . . . . ?
C1 C2 C59 C60 -79.0(11) . . . . ?
C64 C59 C60 C61 45.8(18) . . . . ?
C2 C59 C60 C61 -175.0(11) . . . . ?
C59 C60 C61 C62 -49.1(18) . . . . ?
C60 C61 C62 C63 56.9(14) . . . . ?
C61 C62 C63 C64 -55.3(14) . . . . ?
C2 C59 C64 C63 -179.6(8) . . . . ?
C60 C59 C64 C63 -42.9(14) . . . . ?
C62 C63 C64 C59 45.1(13) . . . . ?
C3 C4 C65 C66 69.4(14) . . . . ?
C5 C4 C65 C66 -114.2(12) . . . . ?
C3 C4 C65 C70 -64.6(13) . . . . ?
C5 C4 C65 C70 111.8(11) . . . . ?
C70 C65 C66 C67 -36(2) . . . . ?
C4 C65 C66 C67 -168.9(12) . . . . ?
C65 C66 C67 C68 41(2) . . . . ?
C66 C67 C68 C69 -50(2) . . . . ?
C67 C68 C69 C70 53(2) . . . . ?
C66 C65 C70 C69 40(2) . . . . ?
C4 C65 C70 C69 171.6(13) . . . . ?
C68 C69 C70 C65 -48(2) . . . . ?
C48 C49 C71 C72 -70.5(11) . . . . ?
C44 C49 C71 C72 109.5(10) . . . . ?
C48 C49 C71 C73 49.4(11) . . . . ?
C44 C49 C71 C73 -130.6(8) . . . . ?
O1 C37 C74 C75 167.6(5) . . . . ?
C36 C37 C74 C75 -3.6(11) . . . . ?
O1 C37 C74 C31 -18.4(11) . . . . ?
C36 C37 C74 C31 170.4(5) . . . . ?
C41 C31 C74 C75 -50.1(11) . . . . ?
C30 C31 C74 C75 -167.8(8) . . . . ?
C40 C31 C74 C75 67.1(11) . . . . ?
C41 C31 C74 C37 136.8(7) . . . . ?
C30 C31 C74 C37 19.1(10) . . . . ?
C40 C31 C74 C37 -105.9(7) . . . . ?
C37 C74 C75 C76 -0.6(11) . . . . ?
C31 C74 C75 C76 -173.5(10) . . . . ?
C74 C75 C76 C77 0.6(11) . . . . ?
C74 C75 C76 C79 173.0(10) . . . . ?
C75 C76 C77 C36 3.7(12) . . . . ?
C79 C76 C77 C36 -169.2(8) . . . . ?
N2 C36 C77 C76 -171.4(6) . . . . ?
C37 C36 C77 C76 -7.3(10) . . . . ?
C75 C76 C79 C78 -39.8(13) . . . . ?
C77 C76 C79 C78 132.7(9) . . . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_cj1742
_database_code_depnum_ccdc_archive 'CCDC 2456735'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H24 N2 O'
_chemical_formula_weight         296.40

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.4224(3)
_cell_length_b                   26.1026(3)
_cell_length_c                   17.6208(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.172(2)
_cell_angle_gamma                90
_cell_volume                     6719.9(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    122.9(2)
_cell_measurement_reflns_used    24044
_cell_measurement_theta_min      4.5180
_cell_measurement_theta_max      79.9130

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_min  0.38281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      122.9(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            54341
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.490
_diffrn_reflns_theta_max         80.128
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14255
_reflns_number_gt                11911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 75.7 16.9 '2 H2O'
2 0.000 0.500 0.500 75.7 16.9 '2 H2O'

_smtbx_masks_special_details     
;
The unit cell contains 4 water solvates that were poorly ordered, such 
that a suitable crystallographic model could not be derived. Consequently,
these solvates were treated as a diffuse contribution to the overall 
scattering without specific atom positions using the Olex2 implementation of
SQUEEZE (Acta Cryst. (2015). C71, 9-18), also known as Solvent Mask. 
(Acta Cryst. A 1990, A46, 194., J. Appl. Cryst., 42: 339-341. & J. Molec. 
Biol. 1994, 243, 100).
;

_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1151P)²+3.7984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14255
_refine_ls_number_parameters     949
_refine_ls_number_restraints     338
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1989
_refine_ls_wR_factor_gt          0.1877
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.094
_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
O2 O 0.37235(8) 0.71737(5) 0.50573(8) 0.0221(3) Uani 1 1 d . . . . .
O1 O 0.70500(8) 0.57243(5) 0.63410(8) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.42821(9) 0.44216(5) 0.66014(8) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.60940(10) 0.63133(5) 0.80272(8) 0.0266(3) Uani 1 1 d . . . . .
N7 N 0.53776(12) 0.55128(6) 0.69929(11) 0.0275(3) Uani 1 1 d . . . . .
C20 C 0.37248(12) 0.76161(6) 0.46191(11) 0.0195(3) Uani 1 1 d . . . . .
C32 C 0.29759(12) 0.70862(7) 0.52005(11) 0.0199(3) Uani 1 1 d . . . . .
C27 C 0.22129(12) 0.74030(7) 0.49021(11) 0.0216(3) Uani 1 1 d . . . . .
C25 C 0.29749(12) 0.79388(7) 0.42297(11) 0.0213(3) Uani 1 1 d . . . . .
C69 C 0.59282(13) 0.71940(7) 0.81337(12) 0.0229(3) Uani 1 1 d . . . . .
C50 C 0.51814(12) 0.38143(7) 0.63451(11) 0.0212(3) Uani 1 1 d . . . . .
C21 C 0.45541(12) 0.77126(7) 0.45896(11) 0.0212(3) Uani 1 1 d . . . . .
C22 C 0.45965(13) 0.81317(7) 0.41240(11) 0.0231(3) Uani 1 1 d . . . . .
H22 H 0.515115 0.820221 0.409882 0.028 Uiso 1 1 calc R U . . .
C48 C 0.61574(13) 0.32217(7) 0.74462(12) 0.0243(4) Uani 1 1 d . . . . .
C70 C 0.64619(13) 0.67570(7) 0.84858(11) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.75700(13) 0.52947(7) 0.64226(11) 0.0231(3) Uani 1 1 d . . . . .
C51 C 0.48770(12) 0.40078(6) 0.69148(11) 0.0212(3) Uani 1 1 d . . . . .
C31 C 0.30346(12) 0.66419(7) 0.56754(11) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.70472(14) 0.48551(7) 0.60565(11) 0.0256(4) Uani 1 1 d . . . . .
C46 C 0.51472(13) 0.37992(7) 0.77168(11) 0.0225(3) Uani 1 1 d . . . . .
C49 C 0.58319(13) 0.34271(7) 0.66278(11) 0.0231(3) Uani 1 1 d . . . . .
H49 H 0.606033 0.329918 0.625717 0.028 Uiso 1 1 calc R U . . .
C39 C 0.37793(13) 0.45538(7) 0.70267(11) 0.0221(3) Uani 1 1 d . . . . .
C28 C 0.15206(13) 0.72851(7) 0.51336(12) 0.0252(4) Uani 1 1 d . . . . .
H28 H 0.099341 0.749753 0.493389 0.030 Uiso 1 1 calc R U . . .
C23 C 0.38442(13) 0.84516(7) 0.36925(11) 0.0242(4) Uani 1 1 d . . . . .
C24 C 0.30456(13) 0.83530(7) 0.37558(11) 0.0239(4) Uani 1 1 d . . . . .
H24 H 0.253311 0.857228 0.346999 0.029 Uiso 1 1 calc R U . . .
C40 C 0.30896(13) 0.49131(7) 0.65993(12) 0.0246(4) Uani 1 1 d . . . . .
C47 C 0.58028(13) 0.34082(7) 0.79756(11) 0.0242(4) Uani 1 1 d . . . . .
H47 H 0.601250 0.326560 0.852935 0.029 Uiso 1 1 calc R U . . .
C12 C 0.69027(12) 0.65750(7) 0.66596(12) 0.0253(4) Uani 1 1 d D U . . .
C30 C 0.23423(13) 0.65421(7) 0.58963(12) 0.0252(4) Uani 1 1 d . . . . .
H30 H 0.238230 0.624626 0.622547 0.030 Uiso 1 1 calc R U . . .
C58 C 0.66226(13) 0.58736(7) 0.82655(12) 0.0246(4) Uani 1 1 d . . . . .
C44 C 0.39411(13) 0.43445(7) 0.78069(11) 0.0243(4) Uani 1 1 d . . . . .
C65 C 0.72767(14) 0.67730(7) 0.92335(12) 0.0254(4) Uani 1 1 d . . . . .
C13 C 0.74893(12) 0.61731(7) 0.67098(12) 0.0234(4) Uani 1 1 d D U . . .
C29 C 0.15853(13) 0.68665(7) 0.56464(12) 0.0265(4) Uani 1 1 d . . . . .
C26 C 0.21001(12) 0.78532(7) 0.43115(11) 0.0226(3) Uani 1 1 d . . . . .
C68 C 0.62129(13) 0.76540(7) 0.85718(12) 0.0251(4) Uani 1 1 d . . . . .
H68 H 0.585828 0.795437 0.834229 0.030 Uiso 1 1 calc R U . . .
C67 C 0.70142(13) 0.76824(7) 0.93464(13) 0.0270(4) Uani 1 1 d . . . . .
C43 C 0.33566(14) 0.44939(8) 0.81478(12) 0.0289(4) Uani 1 1 d . . . . .
H43 H 0.344706 0.435362 0.867805 0.035 Uiso 1 1 calc R U . . .
C41 C 0.25252(14) 0.50499(8) 0.69601(13) 0.0290(4) Uani 1 1 d . . . . .
H41 H 0.204660 0.528998 0.667471 0.035 Uiso 1 1 calc R U . . .
C59 C 0.62200(14) 0.54543(7) 0.77250(12) 0.0259(4) Uani 1 1 d . . . . .
C63 C 0.74656(14) 0.58443(7) 0.89764(12) 0.0282(4) Uani 1 1 d . . . . .
C66 C 0.75392(14) 0.72430(7) 0.96615(12) 0.0268(4) Uani 1 1 d . . . . .
H66 H 0.809048 0.726175 1.018060 0.032 Uiso 1 1 calc R U . . .
C60 C 0.67037(15) 0.49967(7) 0.79098(14) 0.0304(4) Uani 1 1 d . . . . .
H60 H 0.644531 0.470915 0.754822 0.037 Uiso 1 1 calc R U . . .
C33 C 0.39060(15) 0.88960(7) 0.31728(13) 0.0284(4) Uani 1 1 d . . . . .
H33A H 0.330416 0.906969 0.289627 0.034 Uiso 1 1 calc R U . . .
H33B H 0.403873 0.876140 0.271562 0.034 Uiso 1 1 calc R U . . .
C57 C 0.68908(14) 0.28146(7) 0.77415(13) 0.0292(4) Uani 1 1 d . . . . .
H57A H 0.672360 0.255033 0.729190 0.035 Uiso 1 1 calc R U . . .
H57B H 0.692387 0.264679 0.825875 0.035 Uiso 1 1 calc R U . . .
C42 C 0.26489(14) 0.48409(8) 0.77346(13) 0.0311(4) Uani 1 1 d . . . . .
C36 C 0.18793(15) 0.83441(8) 0.46705(14) 0.0315(4) Uani 1 1 d . . . . .
H36A H 0.130691 0.829602 0.470793 0.047 Uiso 1 1 calc R U . . .
H36B H 0.181324 0.863308 0.429153 0.047 Uiso 1 1 calc R U . . .
H36C H 0.237756 0.841487 0.523982 0.047 Uiso 1 1 calc R U . . .
C45 C 0.47321(14) 0.39765(8) 0.82900(12) 0.0287(4) Uani 1 1 d . . . . .
C6 C 0.85128(14) 0.52906(8) 0.68203(14) 0.0326(4) Uani 1 1 d . . . . .
C35 C 0.13029(14) 0.77343(9) 0.34274(13) 0.0319(4) Uani 1 1 d . . . . .
H35A H 0.143567 0.741855 0.320398 0.048 Uiso 1 1 calc R U . . .
H35B H 0.122838 0.801822 0.303709 0.048 Uiso 1 1 calc R U . . .
H35C H 0.073751 0.769056 0.347902 0.048 Uiso 1 1 calc R U . . .
C34 C 0.46371(17) 0.92896(8) 0.36926(14) 0.0345(4) Uani 1 1 d . . . . .
H34A H 0.465421 0.955910 0.331294 0.052 Uiso 1 1 calc R U . . .
H34B H 0.523553 0.912089 0.397405 0.052 Uiso 1 1 calc R U . . .
H34C H 0.449089 0.944133 0.412438 0.052 Uiso 1 1 calc R U . . .
C62 C 0.79264(15) 0.53728(8) 0.91388(14) 0.0328(4) Uani 1 1 d . . . . .
H62 H 0.850776 0.534132 0.962311 0.039 Uiso 1 1 calc R U . . .
C61 C 0.75558(16) 0.49511(8) 0.86108(16) 0.0348(5) Uani 1 1 d . . . . .
C7 C 0.90693(14) 0.57772(8) 0.72035(16) 0.0361(5) Uani 1 1 d . . . . .
C3 C 0.75027(16) 0.43956(8) 0.61244(14) 0.0360(5) Uani 1 1 d D . . . .
H3 H 0.715869 0.409332 0.588453 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8404(6) 0.6238(4) 0.6999(6) 0.030(2) Uani 0.452(8) 1 d D U P A 1
C64 C 0.78777(17) 0.62991(8) 0.95772(13) 0.0365(5) Uani 1 1 d . . . . .
C38 C 0.08895(16) 0.67528(9) 0.59658(16) 0.0370(5) Uani 1 1 d . . . . .
H38A H 0.066583 0.639824 0.579734 0.044 Uiso 1 1 calc R U . . .
H38B H 0.120738 0.676404 0.659698 0.044 Uiso 1 1 calc R U . . .
C76 C 0.72919(15) 0.81852(8) 0.98207(16) 0.0374(5) Uani 1 1 d . . . . .
H76A H 0.676138 0.832758 0.987375 0.045 Uiso 1 1 calc R U . . .
H76B H 0.778434 0.812001 1.040397 0.045 Uiso 1 1 calc R U . . .
C56 C 0.78230(16) 0.30332(9) 0.79402(16) 0.0393(5) Uani 1 1 d . . . . .
H56A H 0.778104 0.322510 0.744559 0.059 Uiso 1 1 calc R U . . .
H56B H 0.826397 0.275303 0.807002 0.059 Uiso 1 1 calc R U . . .
H56C H 0.802594 0.326272 0.843328 0.059 Uiso 1 1 calc R U . . .
C53 C 0.20156(17) 0.49893(11) 0.81103(16) 0.0433(5) Uani 1 1 d . . . . .
H53A H 0.164979 0.468576 0.810102 0.052 Uiso 1 1 calc R U . . .
H53B H 0.158530 0.525458 0.774281 0.052 Uiso 1 1 calc R U . . .
C17 C 0.96918(15) 0.56891(9) 0.81591(17) 0.0417(5) Uani 1 1 d . . . . .
H17A H 0.931564 0.560721 0.844321 0.063 Uiso 1 1 calc R U . . .
H17B H 1.004738 0.600012 0.841115 0.063 Uiso 1 1 calc R U . . .
H17C H 1.010935 0.540388 0.823235 0.063 Uiso 1 1 calc R U . . .
C52 C 0.25048(19) 0.51929(10) 0.90213(17) 0.0435(6) Uani 1 1 d . . . . .
H52A H 0.286726 0.549498 0.903843 0.065 Uiso 1 1 calc R U . . .
H52B H 0.291000 0.492712 0.939717 0.065 Uiso 1 1 calc R U . . .
H52C H 0.205140 0.528752 0.921350 0.065 Uiso 1 1 calc R U . . .
C37 C 0.00662(16) 0.71046(11) 0.56577(18) 0.0447(6) Uani 1 1 d . . . . .
H37A H -0.028523 0.707934 0.503593 0.067 Uiso 1 1 calc R U . . .
H37B H 0.027277 0.745861 0.581668 0.067 Uiso 1 1 calc R U . . .
H37C H -0.032128 0.700354 0.592133 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7269(4) 0.7066(2) 0.6820(4) 0.0229(13) Uani 0.452(8) 1 d D U P A 1
H11 H 0.687678 0.735203 0.672473 0.027 Uiso 0.452(8) 1 calc R U P A 1
C55 C 0.54738(17) 0.42554(11) 0.90694(13) 0.0467(6) Uani 1 1 d . . . . .
H55A H 0.572385 0.453896 0.887613 0.070 Uiso 1 1 calc R U . . .
H55B H 0.596550 0.401469 0.940504 0.070 Uiso 1 1 calc R U . . .
H55C H 0.520391 0.438993 0.942312 0.070 Uiso 1 1 calc R U . . .
C16 C 0.96519(17) 0.59012(10) 0.6752(2) 0.0481(6) Uani 1 1 d . . . . .
H16A H 1.004945 0.560917 0.680435 0.072 Uiso 1 1 calc R U . . .
H16B H 1.002840 0.620402 0.701463 0.072 Uiso 1 1 calc R U . . .
H16C H 0.925020 0.596955 0.614688 0.072 Uiso 1 1 calc R U . . .
C4 C 0.84425(19) 0.43709(9) 0.65328(18) 0.0506(7) Uani 1 1 d D . . . .
C75 C 0.76224(18) 0.85783(9) 0.93984(19) 0.0485(6) Uani 1 1 d . . . . .
H75A H 0.714971 0.863481 0.881160 0.073 Uiso 1 1 calc R U . . .
H75B H 0.818284 0.845470 0.939232 0.073 Uiso 1 1 calc R U . . .
H75C H 0.774949 0.890093 0.971659 0.073 Uiso 1 1 calc R U . . .
C5 C 0.89385(17) 0.48184(9) 0.6864(2) 0.0524(7) Uani 1 1 d D . . . .
H5 H 0.958804 0.480354 0.712909 0.063 Uiso 1 1 calc R U . . .
C54 C 0.4377(2) 0.35018(10) 0.85706(19) 0.0501(7) Uani 1 1 d . . . . .
H54A H 0.408715 0.361061 0.892210 0.075 Uiso 1 1 calc R U . . .
H54B H 0.489051 0.327268 0.890267 0.075 Uiso 1 1 calc R U . . .
H54C H 0.392824 0.332076 0.806509 0.075 Uiso 1 1 calc R U . . .
C72 C 0.8044(2) 0.44401(9) 0.8777(2) 0.0559(7) Uani 1 1 d . . . . .
H72A H 0.770950 0.419821 0.896700 0.067 Uiso 1 1 calc R U . . .
H72B H 0.798140 0.431146 0.822430 0.067 Uiso 1 1 calc R U . . .
C73 C 0.88262(18) 0.64175(10) 0.9653(2) 0.0657(9) Uani 1 1 d . U . . .
H73A H 0.911523 0.668982 1.007440 0.099 Uiso 1 1 calc R U . . .
H73B H 0.876306 0.652980 0.909784 0.099 Uiso 1 1 calc R U . . .
H73C H 0.920653 0.610855 0.983452 0.099 Uiso 1 1 calc R U . . .
C9 C 0.8769(3) 0.67287(18) 0.7200(4) 0.0260(11) Uani 0.452(8) 1 d D U P A 1
H9 H 0.940541 0.678049 0.739272 0.031 Uiso 0.452(8) 1 calc R U P A 1
C74 C 0.7953(3) 0.61604(12) 1.04525(17) 0.0771(11) Uani 1 1 d . U . . .
H74A H 0.838475 0.587641 1.069889 0.116 Uiso 1 1 calc R U . . .
H74B H 0.734987 0.605762 1.038696 0.116 Uiso 1 1 calc R U . . .
H74C H 0.817074 0.645851 1.083098 0.116 Uiso 1 1 calc R U . . .
C15 C 0.8875(3) 0.38422(14) 0.6674(3) 0.0426(11) Uani 0.673(8) 1 d D . P B 1
H15A H 0.838503 0.358474 0.653932 0.051 Uiso 0.673(8) 1 calc R U P B 1
H15B H 0.912000 0.379456 0.625980 0.051 Uiso 0.673(8) 1 calc R U P B 1
C10 C 0.8205(3) 0.71437(15) 0.7119(4) 0.0244(11) Uani 0.452(8) 1 d D U P A 1
C71 C 0.8962(3) 0.44135(14) 0.9360(3) 0.0817(11) Uani 1 1 d . U . . .
H71A H 0.933117 0.455899 0.910590 0.123 Uiso 1 1 calc R U . . .
H71B H 0.913513 0.405478 0.951291 0.123 Uiso 1 1 calc R U . . .
H71C H 0.906811 0.460776 0.987261 0.123 Uiso 1 1 calc R U . . .
C18 C 0.8776(7) 0.7808(4) 0.8276(5) 0.074(3) Uani 0.452(8) 1 d D U P A 1
H18A H 0.819141 0.785851 0.828928 0.112 Uiso 0.452(8) 1 calc R U P A 1
H18B H 0.913679 0.812419 0.845599 0.112 Uiso 0.452(8) 1 calc R U P A 1
H18C H 0.911506 0.752916 0.866482 0.112 Uiso 0.452(8) 1 calc R U P A 1
C14 C 0.9619(3) 0.37294(15) 0.7538(3) 0.0661(16) Uani 0.673(8) 1 d D . P B 1
H14A H 0.980282 0.336985 0.756695 0.099 Uiso 0.673(8) 1 calc R U P B 1
H14B H 0.940099 0.379261 0.796306 0.099 Uiso 0.673(8) 1 calc R U P B 1
H14C H 1.014490 0.395101 0.765570 0.099 Uiso 0.673(8) 1 calc R U P B 1
C19 C 0.8601(3) 0.76741(16) 0.7387(3) 0.0328(14) Uani 0.452(8) 1 d D U P A 1
H19A H 0.918354 0.769685 0.734994 0.039 Uiso 0.452(8) 1 calc R U P A 1
H19B H 0.817255 0.792781 0.698566 0.039 Uiso 0.452(8) 1 calc R U P A 1
C80 C 0.8784(3) 0.67006(16) 0.7571(4) 0.0318(11) Uani 0.548(8) 1 d D U P A 2
H80 H 0.942694 0.674861 0.787707 0.038 Uiso 0.548(8) 1 calc R U P A 2
C81 C 0.8220(3) 0.71048(15) 0.7530(4) 0.0320(11) Uani 0.548(8) 1 d D U P A 2
C83 C 0.8434(7) 0.8039(3) 0.7345(5) 0.098(3) Uani 0.548(8) 1 d D U P A 2
H83A H 0.855678 0.792218 0.687813 0.147 Uiso 0.548(8) 1 calc R U P A 2
H83B H 0.883515 0.832887 0.763585 0.147 Uiso 0.548(8) 1 calc R U P A 2
H83C H 0.779355 0.814683 0.711333 0.147 Uiso 0.548(8) 1 calc R U P A 2
C84 C 0.8612(3) 0.76122(17) 0.7963(4) 0.0481(15) Uani 0.548(8) 1 d D U P A 2
H84A H 0.834231 0.770033 0.834666 0.058 Uiso 0.548(8) 1 calc R U P A 2
H84B H 0.928132 0.757489 0.831788 0.058 Uiso 0.548(8) 1 calc R U P A 2
C82 C 0.7278(3) 0.7033(2) 0.7098(4) 0.0246(11) Uani 0.548(8) 1 d D U P A 2
H82 H 0.688155 0.729832 0.709946 0.030 Uiso 0.548(8) 1 calc R U P A 2
C79 C 0.8451(6) 0.6217(4) 0.7179(7) 0.0320(16) Uani 0.548(8) 1 d . U P A 2
C77 C 0.9730(7) 0.3988(5) 0.6034(8) 0.078(4) Uani 0.327(8) 1 d D . P B 2
H77A H 0.948858 0.422349 0.554784 0.117 Uiso 0.327(8) 1 calc R U P B 2
H77B H 0.984073 0.365211 0.584994 0.117 Uiso 0.327(8) 1 calc R U P B 2
H77C H 1.030611 0.412356 0.648184 0.117 Uiso 0.327(8) 1 calc R U P B 2
C78 C 0.9017(6) 0.3931(3) 0.6394(6) 0.047(3) Uani 0.327(8) 1 d D . P B 2
H78A H 0.935225 0.376185 0.695582 0.057 Uiso 0.327(8) 1 calc R U P B 2
H78B H 0.856182 0.367750 0.601847 0.057 Uiso 0.327(8) 1 calc R U P B 2
N2 N 0.59484(10) 0.64926(6) 0.62771(10) 0.0222(3) Uani 1 1 d . . . . .
N6 N 0.48482(11) 0.40197(6) 0.55206(10) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.38013(11) 0.63178(6) 0.59467(10) 0.0241(3) Uani 1 1 d . . . . .
N4 N 0.53100(12) 0.74072(7) 0.50327(11) 0.0285(3) Uani 1 1 d . . . . .
N8 N 0.51539(11) 0.71605(6) 0.73384(11) 0.0263(3) Uani 1 1 d . . . . .
N1 N 0.61020(12) 0.48999(7) 0.55993(11) 0.0299(4) Uani 1 1 d . . . . .
N5 N 0.30040(13) 0.51455(6) 0.58425(11) 0.0284(3) Uani 1 1 d . . . . .
H1 H 0.5830(17) 0.6178(10) 0.6373(15) 0.027(6) Uiso 1 1 d . . . . .
H7 H 0.570(2) 0.6705(11) 0.6519(18) 0.039(7) Uiso 1 1 d . . . . .
H8 H 0.5264(18) 0.7122(10) 0.5316(17) 0.032(6) Uiso 1 1 d . . . . .
H2 H 0.497(2) 0.5773(12) 0.7048(19) 0.046(8) Uiso 1 1 d . . . . .
H10 H 0.579(2) 0.7461(11) 0.4915(18) 0.040(7) Uiso 1 1 d . . . . .
H4 H 0.508(2) 0.5196(11) 0.6836(18) 0.039(7) Uiso 1 1 d . . . . .
H13 H 0.5780(18) 0.4609(11) 0.5550(17) 0.033(6) Uiso 1 1 d . . . . .
H14 H 0.4086(17) 0.6373(9) 0.5655(16) 0.026(6) Uiso 1 1 d . . . . .
H6 H 0.330(2) 0.4995(11) 0.5599(19) 0.042(7) Uiso 1 1 d . . . . .
H15 H 0.436(2) 0.4216(12) 0.5358(19) 0.041(7) Uiso 1 1 d . . . . .
H16 H 0.476(2) 0.3779(13) 0.513(2) 0.050(8) Uiso 1 1 d . . . . .
H17 H 0.369(2) 0.5997(12) 0.5968(19) 0.043(7) Uiso 1 1 d . . . . .
H18 H 0.5877(19) 0.5176(11) 0.5735(18) 0.037(7) Uiso 1 1 d . . . . .
H19 H 0.486(2) 0.6844(12) 0.7253(19) 0.043(7) Uiso 1 1 d . . . . .
H12 H 0.482(2) 0.7426(13) 0.726(2) 0.047(8) Uiso 1 1 d . . . . .
H20 H 0.245(2) 0.5237(12) 0.551(2) 0.044(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C32 1.381(2) . ?
O2 C20 1.390(2) . ?
O1 C13 1.373(2) . ?
O1 C1 1.377(2) . ?
O3 C39 1.388(2) . ?
O3 C51 1.390(2) . ?
O4 C70 1.383(2) . ?
O4 C58 1.384(2) . ?
N7 C59 1.404(3) . ?
N7 H2 0.98(3) . ?
N7 H4 0.94(3) . ?
C20 C25 1.388(2) . ?
C20 C21 1.409(2) . ?
C32 C27 1.389(2) . ?
C32 C31 1.407(2) . ?
C27 C28 1.406(2) . ?
C27 C26 1.524(2) . ?
C25 C24 1.403(2) . ?
C25 C26 1.524(2) . ?
C69 C68 1.388(3) . ?
C69 C70 1.399(3) . ?
C69 N8 1.400(2) . ?
C50 C49 1.387(3) . ?
C50 C51 1.404(2) . ?
C50 N6 1.404(2) . ?
C21 N4 1.379(2) . ?
C21 C22 1.388(2) . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C48 C47 1.394(3) . ?
C48 C49 1.396(3) . ?
C48 C57 1.510(3) . ?
C70 C65 1.385(3) . ?
C1 C6 1.377(3) . ?
C1 C2 1.402(3) . ?
C51 C46 1.385(2) . ?
C31 C30 1.384(2) . ?
C31 N3 1.407(2) . ?
C2 N1 1.389(3) . ?
C2 C3 1.389(3) . ?
C46 C47 1.400(3) . ?
C46 C45 1.526(2) . ?
C49 H49 0.9500 . ?
C39 C44 1.388(2) . ?
C39 C40 1.397(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C23 C24 1.390(3) . ?
C23 C33 1.510(2) . ?
C24 H24 0.9500 . ?
C40 C41 1.389(3) . ?
C40 N5 1.412(2) . ?
C47 H47 0.9500 . ?
C12 C11 1.388(6) . ?
C12 C13 1.400(2) . ?
C12 C82 1.405(5) . ?
C12 N2 1.411(2) . ?
C30 C29 1.399(3) . ?
C30 H30 0.9500 . ?
C58 C63 1.381(3) . ?
C58 C59 1.402(3) . ?
C44 C43 1.400(3) . ?
C44 C45 1.525(3) . ?
C65 C66 1.401(3) . ?
C65 C64 1.525(3) . ?
C13 C8 1.359(9) . ?
C13 C79 1.414(9) . ?
C29 C38 1.516(2) . ?
C26 C35 1.541(3) . ?
C26 C36 1.544(3) . ?
C68 C67 1.400(3) . ?
C68 H68 0.9500 . ?
C67 C66 1.389(3) . ?
C67 C76 1.510(3) . ?
C43 C42 1.389(3) . ?
C43 H43 0.9500 . ?
C41 C42 1.396(3) . ?
C41 H41 0.9500 . ?
C59 C60 1.388(3) . ?
C63 C62 1.404(3) . ?
C63 C64 1.528(3) . ?
C66 H66 0.9500 . ?
C60 C61 1.385(3) . ?
C60 H60 0.9500 . ?
C33 C34 1.527(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C57 C56 1.517(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C42 C53 1.516(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C45 C55 1.540(3) . ?
C45 C54 1.544(3) . ?
C6 C5 1.402(3) . ?
C6 C7 1.530(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C62 C61 1.390(3) . ?
C62 H62 0.9500 . ?
C61 C72 1.514(3) . ?
C7 C79 1.520(12) . ?
C7 C16 1.533(3) . ?
C7 C17 1.537(3) . ?
C7 C8 1.553(12) . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C8 C9 1.389(10) . ?
C64 C73 1.533(4) . ?
C64 C74 1.534(4) . ?
C38 C37 1.515(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C76 C75 1.507(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C53 C52 1.525(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C11 C10 1.394(6) . ?
C11 H11 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 C5 1.391(4) . ?
C4 C15 1.519(4) . ?
C4 C78 1.575(6) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C5 H5 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C72 C71 1.385(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C9 C10 1.390(6) . ?
C9 H9 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C15 C14 1.483(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10 C19 1.511(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C18 C19 1.499(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C80 C81 1.384(5) . ?
C80 C79 1.422(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.390(6) . ?
C81 C84 1.517(5) . ?
C83 C84 1.491(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C82 H82 0.9500 . ?
C77 C78 1.573(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
N2 H1 0.88(3) . ?
N2 H7 0.90(3) . ?
N6 H15 0.88(3) . ?
N6 H16 0.89(3) . ?
N3 H14 0.85(3) . ?
N3 H17 0.86(3) . ?
N4 H8 0.92(3) . ?
N4 H10 0.91(3) . ?
N8 H19 0.93(3) . ?
N8 H12 0.86(3) . ?
N1 H13 0.91(3) . ?
N1 H18 0.89(3) . ?
N5 H6 0.87(3) . ?
N5 H20 0.86(3) . ?

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
C32 O2 C20 117.80(13) . . ?
C13 O1 C1 118.59(14) . . ?
C39 O3 C51 117.50(13) . . ?
C70 O4 C58 118.11(15) . . ?
C59 N7 H2 114.2(18) . . ?
C59 N7 H4 109.8(17) . . ?
H2 N7 H4 111(2) . . ?
C25 C20 O2 123.57(15) . . ?
C25 C20 C21 121.85(16) . . ?
O2 C20 C21 114.58(15) . . ?
O2 C32 C27 123.78(15) . . ?
O2 C32 C31 114.83(15) . . ?
C27 C32 C31 121.39(16) . . ?
C32 C27 C28 117.97(16) . . ?
C32 C27 C26 121.67(15) . . ?
C28 C27 C26 120.31(16) . . ?
C20 C25 C24 117.78(16) . . ?
C20 C25 C26 121.76(15) . . ?
C24 C25 C26 120.46(16) . . ?
C68 C69 C70 118.36(17) . . ?
C68 C69 N8 122.14(17) . . ?
C70 C69 N8 119.43(16) . . ?
C49 C50 C51 118.20(16) . . ?
C49 C50 N6 121.47(16) . . ?
C51 C50 N6 120.31(16) . . ?
N4 C21 C22 121.01(16) . . ?
N4 C21 C20 120.74(16) . . ?
C22 C21 C20 118.23(16) . . ?
C21 C22 C23 121.55(16) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C47 C48 C49 118.52(17) . . ?
C47 C48 C57 121.78(16) . . ?
C49 C48 C57 119.69(16) . . ?
O4 C70 C65 123.75(16) . . ?
O4 C70 C69 113.93(16) . . ?
C65 C70 C69 122.32(17) . . ?
O1 C1 C6 123.98(17) . . ?
O1 C1 C2 113.49(16) . . ?
C6 C1 C2 122.53(18) . . ?
C46 C51 O3 123.39(15) . . ?
C46 C51 C50 122.37(16) . . ?
O3 C51 C50 114.24(15) . . ?
C30 C31 N3 120.92(16) . . ?
C30 C31 C32 118.69(16) . . ?
N3 C31 C32 120.34(16) . . ?
N1 C2 C3 122.53(18) . . ?
N1 C2 C1 119.03(17) . . ?
C3 C2 C1 118.33(19) . . ?
C51 C46 C47 117.35(16) . . ?
C51 C46 C45 121.63(16) . . ?
C47 C46 C45 121.01(16) . . ?
C50 C49 C48 121.30(16) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C44 C39 O3 123.03(16) . . ?
C44 C39 C40 122.67(17) . . ?
O3 C39 C40 114.30(15) . . ?
C29 C28 C27 121.90(17) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C24 C23 C22 118.61(16) . . ?
C24 C23 C33 121.22(17) . . ?
C22 C23 C33 120.18(17) . . ?
C23 C24 C25 121.88(17) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C41 C40 C39 118.18(17) . . ?
C41 C40 N5 121.48(18) . . ?
C39 C40 N5 120.27(17) . . ?
C48 C47 C46 122.06(16) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C11 C12 C13 117.2(3) . . ?
C13 C12 C82 119.2(3) . . ?
C11 C12 N2 121.4(3) . . ?
C13 C12 N2 119.87(16) . . ?
C82 C12 N2 120.3(3) . . ?
C31 C30 C29 121.58(17) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C63 C58 O4 123.45(17) . . ?
C63 C58 C59 122.63(18) . . ?
O4 C58 C59 113.91(17) . . ?
C39 C44 C43 117.18(17) . . ?
C39 C44 C45 122.00(16) . . ?
C43 C44 C45 120.80(16) . . ?
C70 C65 C66 117.68(17) . . ?
C70 C65 C64 121.49(17) . . ?
C66 C65 C64 120.82(18) . . ?
C8 C13 O1 122.4(5) . . ?
C8 C13 C12 122.7(5) . . ?
O1 C13 C12 114.31(15) . . ?
O1 C13 C79 123.5(5) . . ?
C12 C13 C79 121.9(5) . . ?
C28 C29 C30 118.25(16) . . ?
C28 C29 C38 123.24(18) . . ?
C30 C29 C38 118.49(17) . . ?
C27 C26 C25 110.59(14) . . ?
C27 C26 C35 108.49(15) . . ?
C25 C26 C35 109.65(15) . . ?
C27 C26 C36 109.77(15) . . ?
C25 C26 C36 108.97(15) . . ?
C35 C26 C36 109.34(16) . . ?
C69 C68 C67 121.07(17) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C66 C67 C68 118.77(17) . . ?
C66 C67 C76 121.39(19) . . ?
C68 C67 C76 119.84(18) . . ?
C42 C43 C44 122.03(17) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C40 C41 C42 121.17(18) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C60 C59 C58 118.05(19) . . ?
C60 C59 N7 121.82(18) . . ?
C58 C59 N7 120.02(17) . . ?
C58 C63 C62 117.20(19) . . ?
C58 C63 C64 121.92(17) . . ?
C62 C63 C64 120.87(19) . . ?
C67 C66 C65 121.72(18) . . ?
C67 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C61 C60 C59 121.32(19) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C23 C33 C34 113.91(17) . . ?
C23 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C23 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C48 C57 C56 112.13(16) . . ?
C48 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C48 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C43 C42 C41 118.73(18) . . ?
C43 C42 C53 120.97(19) . . ?
C41 C42 C53 120.30(19) . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C44 C45 C46 110.23(15) . . ?
C44 C45 C55 108.99(17) . . ?
C46 C45 C55 108.86(17) . . ?
C44 C45 C54 109.54(18) . . ?
C46 C45 C54 108.46(17) . . ?
C55 C45 C54 110.8(2) . . ?
C1 C6 C5 116.8(2) . . ?
C1 C6 C7 121.62(18) . . ?
C5 C6 C7 121.55(19) . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C61 C62 C63 121.8(2) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C60 C61 C62 118.95(19) . . ?
C60 C61 C72 118.6(2) . . ?
C62 C61 C72 122.5(2) . . ?
C79 C7 C6 111.0(3) . . ?
C79 C7 C16 113.1(4) . . ?
C6 C7 C16 109.6(2) . . ?
C79 C7 C17 104.2(5) . . ?
C6 C7 C17 108.90(18) . . ?
C16 C7 C17 109.88(19) . . ?
C6 C7 C8 109.0(4) . . ?
C16 C7 C8 104.8(4) . . ?
C17 C7 C8 114.6(4) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C13 C8 C9 119.0(9) . . ?
C13 C8 C7 122.0(7) . . ?
C9 C8 C7 118.7(6) . . ?
C65 C64 C63 110.71(17) . . ?
C65 C64 C73 108.59(19) . . ?
C63 C64 C73 109.1(2) . . ?
C65 C64 C74 109.3(2) . . ?
C63 C64 C74 108.7(2) . . ?
C73 C64 C74 110.4(3) . . ?
C37 C38 C29 116.67(18) . . ?
C37 C38 H38A 108.1 . . ?
C29 C38 H38A 108.1 . . ?
C37 C38 H38B 108.1 . . ?
C29 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
C75 C76 C67 113.8(2) . . ?
C75 C76 H76A 108.8 . . ?
C67 C76 H76A 108.8 . . ?
C75 C76 H76B 108.8 . . ?
C67 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C53 C52 114.3(2) . . ?
C42 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C42 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C45 C55 H55A 109.5 . . ?
C45 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C45 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C15 117.2(3) . . ?
C5 C4 C15 123.6(3) . . ?
C3 C4 C78 124.2(4) . . ?
C5 C4 C78 113.6(4) . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C45 C54 H54A 109.5 . . ?
C45 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C45 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C71 C72 C61 119.2(3) . . ?
C71 C72 H72A 107.5 . . ?
C61 C72 H72A 107.5 . . ?
C71 C72 H72B 107.5 . . ?
C61 C72 H72B 107.5 . . ?
H72A C72 H72B 107.0 . . ?
C64 C73 H73A 109.5 . . ?
C64 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C64 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C64 C74 H74A 109.5 . . ?
C64 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C64 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C14 C15 C4 116.9(3) . . ?
C14 C15 H15A 108.1 . . ?
C4 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
C4 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 C19 120.7(4) . . ?
C11 C10 C19 119.7(4) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 C10 113.0(5) . . ?
C18 C19 H19A 109.0 . . ?
C10 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C10 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C81 C80 C79 123.5(5) . . ?
C81 C80 H80 118.2 . . ?
C79 C80 H80 118.2 . . ?
C80 C81 C82 118.5(4) . . ?
C80 C81 C84 121.3(4) . . ?
C82 C81 C84 120.2(4) . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C83 C84 C81 112.9(6) . . ?
C83 C84 H84A 109.0 . . ?
C81 C84 H84A 109.0 . . ?
C83 C84 H84B 109.0 . . ?
C81 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C81 C82 C12 120.9(4) . . ?
C81 C82 H82 119.5 . . ?
C12 C82 H82 119.5 . . ?
C13 C79 C80 115.8(8) . . ?
C13 C79 C7 120.5(7) . . ?
C80 C79 C7 123.6(6) . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C77 C78 C4 127.0(7) . . ?
C77 C78 H78A 105.6 . . ?
C4 C78 H78A 105.6 . . ?
C77 C78 H78B 105.6 . . ?
C4 C78 H78B 105.6 . . ?
H78A C78 H78B 106.1 . . ?
C12 N2 H1 110.2(16) . . ?
C12 N2 H7 108.8(18) . . ?
H1 N2 H7 107(2) . . ?
C50 N6 H15 115.1(19) . . ?
C50 N6 H16 112(2) . . ?
H15 N6 H16 111(3) . . ?
C31 N3 H14 110.2(17) . . ?
C31 N3 H17 115(2) . . ?
H14 N3 H17 112(3) . . ?
C21 N4 H8 120.0(16) . . ?
C21 N4 H10 115.4(18) . . ?
H8 N4 H10 123(2) . . ?
C69 N8 H19 112.5(18) . . ?
C69 N8 H12 109(2) . . ?
H19 N8 H12 116(3) . . ?
C2 N1 H13 115.7(17) . . ?
C2 N1 H18 113.8(18) . . ?
H13 N1 H18 114(2) . . ?
C40 N5 H6 115.6(19) . . ?
C40 N5 H20 113(2) . . ?
H6 N5 H20 116(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 O2 C20 C25 -8.2(2) . . . . ?
C32 O2 C20 C21 172.44(14) . . . . ?
C20 O2 C32 C27 2.7(2) . . . . ?
C20 O2 C32 C31 -177.69(14) . . . . ?
O2 C32 C27 C28 -176.54(16) . . . . ?
C31 C32 C27 C28 3.9(3) . . . . ?
O2 C32 C27 C26 6.0(3) . . . . ?
C31 C32 C27 C26 -173.58(16) . . . . ?
O2 C20 C25 C24 -175.51(16) . . . . ?
C21 C20 C25 C24 3.8(3) . . . . ?
O2 C20 C25 C26 4.8(3) . . . . ?
C21 C20 C25 C26 -175.90(16) . . . . ?
C25 C20 C21 N4 175.29(17) . . . . ?
O2 C20 C21 N4 -5.4(2) . . . . ?
C25 C20 C21 C22 -2.8(3) . . . . ?
O2 C20 C21 C22 176.52(15) . . . . ?
N4 C21 C22 C23 -178.22(17) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C58 O4 C70 C65 -8.6(2) . . . . ?
C58 O4 C70 C69 172.29(14) . . . . ?
C68 C69 C70 O4 176.50(15) . . . . ?
N8 C69 C70 O4 -6.5(2) . . . . ?
C68 C69 C70 C65 -2.6(3) . . . . ?
N8 C69 C70 C65 174.43(16) . . . . ?
C13 O1 C1 C6 -3.1(3) . . . . ?
C13 O1 C1 C2 177.11(14) . . . . ?
C39 O3 C51 C46 -15.1(2) . . . . ?
C39 O3 C51 C50 164.53(15) . . . . ?
C49 C50 C51 C46 -5.2(3) . . . . ?
N6 C50 C51 C46 176.36(17) . . . . ?
C49 C50 C51 O3 175.09(15) . . . . ?
N6 C50 C51 O3 -3.3(2) . . . . ?
O2 C32 C31 C30 175.86(16) . . . . ?
C27 C32 C31 C30 -4.6(3) . . . . ?
O2 C32 C31 N3 -1.7(2) . . . . ?
C27 C32 C31 N3 177.89(16) . . . . ?
O1 C1 C2 N1 5.6(2) . . . . ?
C6 C1 C2 N1 -174.16(18) . . . . ?
O1 C1 C2 C3 -178.10(17) . . . . ?
C6 C1 C2 C3 2.1(3) . . . . ?
O3 C51 C46 C47 -175.28(16) . . . . ?
C50 C51 C46 C47 5.1(3) . . . . ?
O3 C51 C46 C45 6.3(3) . . . . ?
C50 C51 C46 C45 -173.36(17) . . . . ?
C51 C50 C49 C48 2.0(3) . . . . ?
N6 C50 C49 C48 -179.60(17) . . . . ?
C47 C48 C49 C50 1.1(3) . . . . ?
C57 C48 C49 C50 -177.73(17) . . . . ?
C51 O3 C39 C44 9.8(2) . . . . ?
C51 O3 C39 C40 -169.74(15) . . . . ?
C32 C27 C28 C29 0.1(3) . . . . ?
C26 C27 C28 C29 177.68(17) . . . . ?
C21 C22 C23 C24 1.9(3) . . . . ?
C21 C22 C23 C33 -178.37(17) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C33 C23 C24 C25 179.39(17) . . . . ?
C20 C25 C24 C23 -1.9(3) . . . . ?
C26 C25 C24 C23 177.79(17) . . . . ?
C44 C39 C40 C41 -2.4(3) . . . . ?
O3 C39 C40 C41 177.10(16) . . . . ?
C44 C39 C40 N5 174.68(17) . . . . ?
O3 C39 C40 N5 -5.8(2) . . . . ?
C49 C48 C47 C46 -1.2(3) . . . . ?
C57 C48 C47 C46 177.58(17) . . . . ?
C51 C46 C47 C48 -1.8(3) . . . . ?
C45 C46 C47 C48 176.66(17) . . . . ?
N3 C31 C30 C29 178.65(17) . . . . ?
C32 C31 C30 C29 1.1(3) . . . . ?
C70 O4 C58 C63 5.4(2) . . . . ?
C70 O4 C58 C59 -175.45(15) . . . . ?
O3 C39 C44 C43 -177.17(17) . . . . ?
C40 C39 C44 C43 2.3(3) . . . . ?
O3 C39 C44 C45 4.2(3) . . . . ?
C40 C39 C44 C45 -176.34(18) . . . . ?
O4 C70 C65 C66 -175.97(16) . . . . ?
C69 C70 C65 C66 3.0(3) . . . . ?
O4 C70 C65 C64 4.9(3) . . . . ?
C69 C70 C65 C64 -176.14(18) . . . . ?
C1 O1 C13 C8 13.6(5) . . . . ?
C1 O1 C13 C12 -174.43(15) . . . . ?
C1 O1 C13 C79 -0.7(6) . . . . ?
C11 C12 C13 C8 7.7(5) . . . . ?
N2 C12 C13 C8 173.9(5) . . . . ?
C11 C12 C13 O1 -164.3(3) . . . . ?
C82 C12 C13 O1 172.8(3) . . . . ?
N2 C12 C13 O1 1.9(2) . . . . ?
C82 C12 C13 C79 -1.0(6) . . . . ?
N2 C12 C13 C79 -171.9(5) . . . . ?
C27 C28 C29 C30 -3.4(3) . . . . ?
C27 C28 C29 C38 174.95(19) . . . . ?
C31 C30 C29 C28 2.8(3) . . . . ?
C31 C30 C29 C38 -175.68(19) . . . . ?
C32 C27 C26 C25 -8.5(2) . . . . ?
C28 C27 C26 C25 174.03(16) . . . . ?
C32 C27 C26 C35 111.78(19) . . . . ?
C28 C27 C26 C35 -65.7(2) . . . . ?
C32 C27 C26 C36 -128.79(18) . . . . ?
C28 C27 C26 C36 53.8(2) . . . . ?
C20 C25 C26 C27 3.4(2) . . . . ?
C24 C25 C26 C27 -176.24(16) . . . . ?
C20 C25 C26 C35 -116.18(19) . . . . ?
C24 C25 C26 C35 64.2(2) . . . . ?
C20 C25 C26 C36 124.18(18) . . . . ?
C24 C25 C26 C36 -55.5(2) . . . . ?
C70 C69 C68 C67 0.1(3) . . . . ?
N8 C69 C68 C67 -176.85(16) . . . . ?
C69 C68 C67 C66 1.8(3) . . . . ?
C69 C68 C67 C76 -178.25(17) . . . . ?
C39 C44 C43 C42 -0.7(3) . . . . ?
C45 C44 C43 C42 177.93(19) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
N5 C40 C41 C42 -176.15(19) . . . . ?
C63 C58 C59 C60 -1.3(3) . . . . ?
O4 C58 C59 C60 179.50(15) . . . . ?
C63 C58 C59 N7 -177.50(17) . . . . ?
O4 C58 C59 N7 3.3(2) . . . . ?
O4 C58 C63 C62 -179.87(17) . . . . ?
C59 C58 C63 C62 1.0(3) . . . . ?
O4 C58 C63 C64 1.5(3) . . . . ?
C59 C58 C63 C64 -177.63(18) . . . . ?
C68 C67 C66 C65 -1.3(3) . . . . ?
C76 C67 C66 C65 178.72(18) . . . . ?
C70 C65 C66 C67 -1.0(3) . . . . ?
C64 C65 C66 C67 178.16(18) . . . . ?
C58 C59 C60 C61 0.6(3) . . . . ?
N7 C59 C60 C61 176.71(18) . . . . ?
C24 C23 C33 C34 119.0(2) . . . . ?
C22 C23 C33 C34 -60.8(2) . . . . ?
C47 C48 C57 C56 -104.8(2) . . . . ?
C49 C48 C57 C56 73.9(2) . . . . ?
C44 C43 C42 C41 -0.7(3) . . . . ?
C44 C43 C42 C53 178.9(2) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C40 C41 C42 C53 -179.0(2) . . . . ?
C39 C44 C45 C46 -12.0(3) . . . . ?
C43 C44 C45 C46 169.47(17) . . . . ?
C39 C44 C45 C55 107.5(2) . . . . ?
C43 C44 C45 C55 -71.1(2) . . . . ?
C39 C44 C45 C54 -131.2(2) . . . . ?
C43 C44 C45 C54 50.2(3) . . . . ?
C51 C46 C45 C44 6.9(3) . . . . ?
C47 C46 C45 C44 -171.44(17) . . . . ?
C51 C46 C45 C55 -112.6(2) . . . . ?
C47 C46 C45 C55 69.1(2) . . . . ?
C51 C46 C45 C54 126.9(2) . . . . ?
C47 C46 C45 C54 -51.5(3) . . . . ?
O1 C1 C6 C5 178.8(2) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
O1 C1 C6 C7 -0.7(3) . . . . ?
C2 C1 C6 C7 179.04(19) . . . . ?
C58 C63 C62 C61 0.0(3) . . . . ?
C64 C63 C62 C61 178.6(2) . . . . ?
C59 C60 C61 C62 0.3(3) . . . . ?
C59 C60 C61 C72 179.7(2) . . . . ?
C63 C62 C61 C60 -0.6(3) . . . . ?
C63 C62 C61 C72 180.0(2) . . . . ?
C1 C6 C7 C79 7.2(5) . . . . ?
C5 C6 C7 C79 -172.2(5) . . . . ?
C1 C6 C7 C16 -118.4(2) . . . . ?
C5 C6 C7 C16 62.2(3) . . . . ?
C1 C6 C7 C17 121.4(2) . . . . ?
C5 C6 C7 C17 -58.0(3) . . . . ?
C1 C6 C7 C8 -4.2(5) . . . . ?
C5 C6 C7 C8 176.3(4) . . . . ?
N1 C2 C3 C4 175.6(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
O1 C13 C8 C9 166.8(5) . . . . ?
C12 C13 C8 C9 -4.5(9) . . . . ?
O1 C13 C8 C7 -19.8(9) . . . . ?
C12 C13 C8 C7 168.9(5) . . . . ?
C6 C7 C8 C13 14.1(9) . . . . ?
C16 C7 C8 C13 131.3(7) . . . . ?
C17 C7 C8 C13 -108.2(7) . . . . ?
C6 C7 C8 C9 -172.5(6) . . . . ?
C16 C7 C8 C9 -55.2(8) . . . . ?
C17 C7 C8 C9 65.2(8) . . . . ?
C70 C65 C64 C63 1.9(3) . . . . ?
C66 C65 C64 C63 -177.30(17) . . . . ?
C70 C65 C64 C73 121.7(2) . . . . ?
C66 C65 C64 C73 -57.5(3) . . . . ?
C70 C65 C64 C74 -117.8(2) . . . . ?
C66 C65 C64 C74 63.0(3) . . . . ?
C58 C63 C64 C65 -4.8(3) . . . . ?
C62 C63 C64 C65 176.53(18) . . . . ?
C58 C63 C64 C73 -124.3(2) . . . . ?
C62 C63 C64 C73 57.1(3) . . . . ?
C58 C63 C64 C74 115.2(3) . . . . ?
C62 C63 C64 C74 -63.4(3) . . . . ?
C28 C29 C38 C37 3.4(3) . . . . ?
C30 C29 C38 C37 -178.2(2) . . . . ?
C66 C67 C76 C75 108.8(2) . . . . ?
C68 C67 C76 C75 -71.2(2) . . . . ?
C43 C42 C53 C52 54.9(3) . . . . ?
C41 C42 C53 C52 -125.5(2) . . . . ?
C13 C12 C11 C10 -7.6(6) . . . . ?
N2 C12 C11 C10 -173.6(4) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C2 C3 C4 C15 172.4(3) . . . . ?
C2 C3 C4 C78 -159.4(5) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
C15 C4 C5 C6 -171.3(3) . . . . ?
C78 C4 C5 C6 162.3(5) . . . . ?
C1 C6 C5 C4 -0.7(4) . . . . ?
C7 C6 C5 C4 178.8(3) . . . . ?
C60 C61 C72 C71 166.8(3) . . . . ?
C62 C61 C72 C71 -13.8(5) . . . . ?
C13 C8 C9 C10 1.1(11) . . . . ?
C7 C8 C9 C10 -172.5(6) . . . . ?
C3 C4 C15 C14 -133.1(4) . . . . ?
C5 C4 C15 C14 40.4(6) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C8 C9 C10 C19 176.1(7) . . . . ?
C12 C11 C10 C9 4.6(8) . . . . ?
C12 C11 C10 C19 -172.8(5) . . . . ?
C9 C10 C19 C18 -95.4(7) . . . . ?
C11 C10 C19 C18 81.9(7) . . . . ?
C79 C80 C81 C82 1.3(9) . . . . ?
C79 C80 C81 C84 179.9(7) . . . . ?
C80 C81 C84 C83 113.1(7) . . . . ?
C82 C81 C84 C83 -68.3(8) . . . . ?
C80 C81 C82 C12 -4.5(8) . . . . ?
C84 C81 C82 C12 176.9(6) . . . . ?
C13 C12 C82 C81 4.4(6) . . . . ?
N2 C12 C82 C81 175.3(4) . . . . ?
O1 C13 C79 C80 -175.3(5) . . . . ?
C12 C13 C79 C80 -2.0(10) . . . . ?
O1 C13 C79 C7 8.1(11) . . . . ?
C12 C13 C79 C7 -178.6(5) . . . . ?
C81 C80 C79 C13 1.9(11) . . . . ?
C81 C80 C79 C7 178.4(6) . . . . ?
C6 C7 C79 C13 -10.6(10) . . . . ?
C16 C7 C79 C13 113.0(7) . . . . ?
C17 C7 C79 C13 -127.6(7) . . . . ?
C6 C7 C79 C80 173.1(7) . . . . ?
C16 C7 C79 C80 -63.3(10) . . . . ?
C17 C7 C79 C80 56.0(9) . . . . ?
C3 C4 C78 C77 118.1(9) . . . . ?
C5 C4 C78 C77 -40.8(10) . . . . ?

_refine_diff_density_max         1.979
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.065



