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

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

data_Cj1543
_audit_block_doi                 10.5517/ccdc.csd.cc2czz4h
_database_code_depnum_ccdc_archive 'CCDC 2204507'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-dcqc3 2022
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-08-31 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Br2 O'
_chemical_formula_weight         424.17

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'
Br Br -0.2901 2.4595 '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      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                   9.6376(2)
_cell_length_b                   11.1383(3)
_cell_length_c                   17.1853(3)
_cell_angle_alpha                82.913(2)
_cell_angle_beta                 82.676(2)
_cell_angle_gamma                68.389(2)
_cell_volume                     1695.26(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14731
_cell_measurement_theta_min      3.4460
_cell_measurement_theta_max      29.2880

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.781
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34878
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.455
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7354
_reflns_number_gt                6257
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0312P)²+1.6281P] 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_number_reflns         7354
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.97868(3) 0.56191(3) 0.65145(2) 0.02920(8) Uani 1 1 d . . . . .
O1 O 0.6829(2) 0.71345(18) 0.59482(11) 0.0196(4) Uani 1 1 d . . . . .
C1 C 0.6609(3) 0.6708(2) 0.67238(15) 0.0170(5) Uani 1 1 d . . . . .
Br2 Br 0.78594(3) 0.75522(3) 0.42762(2) 0.02682(8) Uani 1 1 d . . . . .
O2 O 0.6841(2) 0.18239(18) 0.88799(11) 0.0182(4) Uani 1 1 d . . . . .
C2 C 0.7895(3) 0.5967(3) 0.70921(16) 0.0194(6) Uani 1 1 d . . . . .
Br3 Br 0.79758(3) 0.06704(3) 1.04211(2) 0.02475(8) Uani 1 1 d . . . . .
C3 C 0.7804(3) 0.5460(3) 0.78706(16) 0.0211(6) Uani 1 1 d . . . . .
H3 H 0.869176 0.494052 0.810961 0.025 Uiso 1 1 calc R U . . .
Br4 Br 0.97474(3) 0.15418(3) 0.80082(2) 0.03493(9) Uani 1 1 d . . . . .
C4 C 0.6425(3) 0.5711(3) 0.82970(16) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.5153(3) 0.6481(3) 0.79238(16) 0.0197(6) Uani 1 1 d . . . . .
H5 H 0.420240 0.666760 0.821612 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5205(3) 0.6992(2) 0.71403(15) 0.0164(5) Uani 1 1 d . . . . .
C7 C 0.3775(3) 0.7861(3) 0.67702(16) 0.0190(6) Uani 1 1 d . . . . .
C8 C 0.4126(3) 0.8197(2) 0.58955(15) 0.0163(5) Uani 1 1 d . . . . .
C9 C 0.2980(3) 0.8920(3) 0.54201(16) 0.0202(6) Uani 1 1 d . . . . .
H9 H 0.197644 0.918831 0.565247 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3231(3) 0.9269(3) 0.46249(17) 0.0213(6) Uani 1 1 d . . . . .
C11 C 0.4707(3) 0.8861(3) 0.42886(16) 0.0201(6) Uani 1 1 d . . . . .
H11 H 0.491911 0.907307 0.374516 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5868(3) 0.8142(3) 0.47512(16) 0.0187(6) Uani 1 1 d . . . . .
C13 C 0.5592(3) 0.7817(2) 0.55480(15) 0.0176(6) Uani 1 1 d . . . . .
C14 C 0.6250(3) 0.5168(3) 0.91500(16) 0.0225(6) Uani 1 1 d . . . . .
H14A H 0.569240 0.590250 0.947353 0.027 Uiso 1 1 calc R U . . .
H14B H 0.562719 0.462575 0.917429 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7679(4) 0.4370(3) 0.95186(18) 0.0314(7) Uani 1 1 d . . . . .
H15A H 0.823489 0.362341 0.921409 0.047 Uiso 1 1 calc R U . . .
H15B H 0.743835 0.406587 1.006041 0.047 Uiso 1 1 calc R U . . .
H15C H 0.829217 0.490223 0.952111 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3114(4) 0.9125(3) 0.71840(17) 0.0315(7) Uani 1 1 d . . . . .
H16A H 0.387012 0.952791 0.715265 0.047 Uiso 1 1 calc R U . . .
H16B H 0.281281 0.893241 0.773762 0.047 Uiso 1 1 calc R U . . .
H16C H 0.223784 0.971977 0.692553 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2631(3) 0.7176(3) 0.68651(18) 0.0284(7) Uani 1 1 d . . . . .
H17A H 0.171602 0.774571 0.662889 0.043 Uiso 1 1 calc R U . . .
H17B H 0.239093 0.697598 0.742597 0.043 Uiso 1 1 calc R U . . .
H17C H 0.305700 0.637129 0.660094 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1907(4) 1.0063(3) 0.41573(18) 0.0293(7) Uani 1 1 d . . . . .
H18A H 0.121983 0.957734 0.419461 0.035 Uiso 1 1 calc R U . . .
H18B H 0.135850 1.087940 0.440992 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2279(4) 1.0401(3) 0.32952(18) 0.0288(7) Uani 1 1 d . . . . .
H19A H 0.281421 0.960328 0.303327 0.043 Uiso 1 1 calc R U . . .
H19B H 0.291278 1.092641 0.324680 0.043 Uiso 1 1 calc R U . . .
H19C H 0.135072 1.089303 0.304743 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5632(3) 0.1851(2) 0.94048(15) 0.0157(5) Uani 1 1 d . . . . .
C21 C 0.5953(3) 0.1321(2) 1.01709(16) 0.0176(5) Uani 1 1 d . . . . .
C22 C 0.4831(3) 0.1277(2) 1.07406(16) 0.0187(6) Uani 1 1 d . . . . .
H22 H 0.506784 0.092297 1.125982 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3351(3) 0.1748(3) 1.05590(16) 0.0189(6) Uani 1 1 d . . . . .
C24 C 0.3040(3) 0.2277(2) 0.98016(16) 0.0179(6) Uani 1 1 d . . . . .
H24 H 0.202746 0.260751 0.967681 0.021 Uiso 1 1 calc R U . . .
C25 C 0.4162(3) 0.2344(2) 0.92102(15) 0.0150(5) Uani 1 1 d . . . . .
C26 C 0.3772(3) 0.2897(3) 0.83722(16) 0.0185(6) Uani 1 1 d . . . . .
C27 C 0.5164(3) 0.2951(2) 0.78564(15) 0.0151(5) Uani 1 1 d . . . . .
C28 C 0.5076(3) 0.3488(2) 0.70812(16) 0.0178(6) Uani 1 1 d . . . . .
H28 H 0.411820 0.386160 0.688395 0.021 Uiso 1 1 calc R U . . .
C29 C 0.6329(3) 0.3506(3) 0.65791(16) 0.0186(6) Uani 1 1 d . . . . .
C30 C 0.7728(3) 0.2930(3) 0.68659(16) 0.0199(6) Uani 1 1 d . . . . .
H30 H 0.860470 0.291589 0.653772 0.024 Uiso 1 1 calc R U . . .
C31 C 0.7839(3) 0.2376(3) 0.76336(16) 0.0186(6) Uani 1 1 d . . . . .
C32 C 0.6583(3) 0.2391(2) 0.81293(15) 0.0156(5) Uani 1 1 d . . . . .
C33 C 0.2144(3) 0.1652(3) 1.12046(17) 0.0256(6) Uani 1 1 d . . . . .
H33A H 0.224410 0.073025 1.130545 0.031 Uiso 1 1 calc R U . . .
H33B H 0.234402 0.192191 1.169348 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0545(4) 0.2438(4) 1.1043(2) 0.0371(8) Uani 1 1 d . . . . .
H34A H 0.030012 0.213780 1.058449 0.056 Uiso 1 1 calc R U . . .
H34B H 0.042459 0.335471 1.093758 0.056 Uiso 1 1 calc R U . . .
H34C H -0.012779 0.233394 1.150279 0.056 Uiso 1 1 calc R U . . .
C35 C 0.2567(3) 0.4271(3) 0.83951(19) 0.0326(8) Uani 1 1 d . . . . .
H35A H 0.167761 0.423047 0.872797 0.049 Uiso 1 1 calc R U . . .
H35B H 0.229361 0.461281 0.786030 0.049 Uiso 1 1 calc R U . . .
H35C H 0.296386 0.484012 0.861137 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3191(4) 0.1990(4) 0.80189(18) 0.0366(8) Uani 1 1 d . . . . .
H36A H 0.400507 0.115382 0.795346 0.055 Uiso 1 1 calc R U . . .
H36B H 0.282977 0.237818 0.750542 0.055 Uiso 1 1 calc R U . . .
H36C H 0.236816 0.185849 0.837246 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6142(3) 0.4140(3) 0.57435(16) 0.0229(6) Uani 1 1 d . . . . .
H37A H 0.558133 0.374159 0.548108 0.027 Uiso 1 1 calc R U . . .
H37B H 0.551645 0.506731 0.577354 0.027 Uiso 1 1 calc R U . . .
C38 C 0.7558(4) 0.4052(3) 0.52306(18) 0.0287(7) Uani 1 1 d . . . . .
H38A H 0.730333 0.453219 0.471936 0.043 Uiso 1 1 calc R U . . .
H38B H 0.815228 0.314157 0.515301 0.043 Uiso 1 1 calc R U . . .
H38C H 0.814118 0.442575 0.548538 0.043 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
Br1 C2 1.890(3) . ?
O1 C13 1.373(3) . ?
O1 C1 1.376(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.391(4) . ?
Br2 C12 1.893(3) . ?
O2 C20 1.373(3) . ?
O2 C32 1.375(3) . ?
C2 C3 1.391(4) . ?
Br3 C21 1.899(3) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
Br4 C31 1.886(3) . ?
C4 C5 1.393(4) . ?
C4 C14 1.529(4) . ?
C5 C6 1.398(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.526(4) . ?
C7 C8 1.529(4) . ?
C7 C16 1.538(4) . ?
C7 C17 1.538(4) . ?
C8 C13 1.392(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C18 1.520(4) . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C14 C15 1.506(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.514(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.387(4) . ?
C20 C21 1.398(4) . ?
C21 C22 1.374(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 C33 1.526(4) . ?
C24 C25 1.403(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.531(4) . ?
C26 C27 1.527(4) . ?
C26 C36 1.536(4) . ?
C26 C35 1.544(4) . ?
C27 C28 1.391(4) . ?
C27 C32 1.394(4) . ?
C28 C29 1.397(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 C37 1.522(4) . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C33 C34 1.508(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.505(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O1 C1 118.2(2) . . ?
O1 C1 C2 116.0(2) . . ?
O1 C1 C6 123.8(2) . . ?
C2 C1 C6 120.2(2) . . ?
C20 O2 C32 118.5(2) . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 Br1 119.2(2) . . ?
C3 C2 Br1 119.8(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C14 122.7(3) . . ?
C5 C4 C14 119.4(3) . . ?
C4 C5 C6 123.2(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 117.4(3) . . ?
C1 C6 C7 121.7(2) . . ?
C5 C6 C7 120.8(2) . . ?
C6 C7 C8 110.3(2) . . ?
C6 C7 C16 108.6(2) . . ?
C8 C7 C16 108.5(2) . . ?
C6 C7 C17 110.3(2) . . ?
C8 C7 C17 109.5(2) . . ?
C16 C7 C17 109.7(2) . . ?
C13 C8 C9 117.7(2) . . ?
C13 C8 C7 121.5(2) . . ?
C9 C8 C7 120.8(2) . . ?
C10 C9 C8 123.4(3) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 C18 119.5(3) . . ?
C11 C10 C18 122.7(3) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 Br2 119.4(2) . . ?
C11 C12 Br2 119.1(2) . . ?
O1 C13 C12 116.1(2) . . ?
O1 C13 C8 123.9(2) . . ?
C12 C13 C8 119.9(3) . . ?
C15 C14 C4 116.2(3) . . ?
C15 C14 H14A 108.2 . . ?
C4 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C4 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
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 . . ?
C19 C18 C10 116.1(3) . . ?
C19 C18 H18A 108.3 . . ?
C10 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C10 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C25 123.9(2) . . ?
O2 C20 C21 116.1(2) . . ?
C25 C20 C21 120.0(2) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 Br3 120.0(2) . . ?
C20 C21 Br3 119.0(2) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 C33 123.0(3) . . ?
C22 C23 C33 118.4(2) . . ?
C23 C24 C25 122.5(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C20 C25 C24 117.8(2) . . ?
C20 C25 C26 121.5(2) . . ?
C24 C25 C26 120.7(2) . . ?
C27 C26 C25 110.6(2) . . ?
C27 C26 C36 107.9(2) . . ?
C25 C26 C36 108.3(2) . . ?
C27 C26 C35 109.9(2) . . ?
C25 C26 C35 109.5(2) . . ?
C36 C26 C35 110.6(3) . . ?
C28 C27 C32 117.4(2) . . ?
C28 C27 C26 121.3(2) . . ?
C32 C27 C26 121.2(2) . . ?
C27 C28 C29 123.1(3) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C30 C29 C28 118.1(2) . . ?
C30 C29 C37 121.8(3) . . ?
C28 C29 C37 120.2(3) . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 Br4 118.9(2) . . ?
C30 C31 Br4 119.4(2) . . ?
O2 C32 C31 116.0(2) . . ?
O2 C32 C27 123.9(2) . . ?
C31 C32 C27 120.1(2) . . ?
C34 C33 C23 116.4(3) . . ?
C34 C33 H33A 108.2 . . ?
C23 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C23 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
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 . . ?
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 . . ?
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 . . ?
C38 C37 C29 116.5(3) . . ?
C38 C37 H37A 108.2 . . ?
C29 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
C29 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
C13 O1 C1 C2 177.0(2) . . . . ?
C13 O1 C1 C6 -3.9(4) . . . . ?
O1 C1 C2 C3 -178.6(2) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
O1 C1 C2 Br1 0.1(3) . . . . ?
C6 C1 C2 Br1 -179.06(19) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
Br1 C2 C3 C4 180.0(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 C14 179.2(2) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C14 C4 C5 C6 -178.4(2) . . . . ?
O1 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
O1 C1 C6 C7 -2.4(4) . . . . ?
C2 C1 C6 C7 176.7(2) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C7 -178.3(2) . . . . ?
C1 C6 C7 C8 6.4(3) . . . . ?
C5 C6 C7 C8 -175.4(2) . . . . ?
C1 C6 C7 C16 -112.3(3) . . . . ?
C5 C6 C7 C16 65.8(3) . . . . ?
C1 C6 C7 C17 127.5(3) . . . . ?
C5 C6 C7 C17 -54.4(3) . . . . ?
C6 C7 C8 C13 -5.0(3) . . . . ?
C16 C7 C8 C13 113.8(3) . . . . ?
C17 C7 C8 C13 -126.5(3) . . . . ?
C6 C7 C8 C9 176.2(2) . . . . ?
C16 C7 C8 C9 -65.0(3) . . . . ?
C17 C7 C8 C9 54.7(3) . . . . ?
C13 C8 C9 C10 0.3(4) . . . . ?
C7 C8 C9 C10 179.2(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C8 C9 C10 C18 -179.8(3) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C18 C10 C11 C12 179.6(3) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C10 C11 C12 Br2 178.1(2) . . . . ?
C1 O1 C13 C12 -175.2(2) . . . . ?
C1 O1 C13 C8 5.5(4) . . . . ?
C11 C12 C13 O1 -178.3(2) . . . . ?
Br2 C12 C13 O1 3.5(3) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
Br2 C12 C13 C8 -177.18(19) . . . . ?
C9 C8 C13 O1 178.2(2) . . . . ?
C7 C8 C13 O1 -0.7(4) . . . . ?
C9 C8 C13 C12 -1.1(4) . . . . ?
C7 C8 C13 C12 -179.9(2) . . . . ?
C3 C4 C14 C15 2.0(4) . . . . ?
C5 C4 C14 C15 -178.6(2) . . . . ?
C9 C10 C18 C19 180.0(3) . . . . ?
C11 C10 C18 C19 -0.4(4) . . . . ?
C32 O2 C20 C25 4.4(4) . . . . ?
C32 O2 C20 C21 -176.8(2) . . . . ?
O2 C20 C21 C22 -178.9(2) . . . . ?
C25 C20 C21 C22 0.1(4) . . . . ?
O2 C20 C21 Br3 1.7(3) . . . . ?
C25 C20 C21 Br3 -179.36(19) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
Br3 C21 C22 C23 -179.81(19) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C21 C22 C23 C33 178.6(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C33 C23 C24 C25 -179.1(3) . . . . ?
O2 C20 C25 C24 178.3(2) . . . . ?
C21 C20 C25 C24 -0.6(4) . . . . ?
O2 C20 C25 C26 0.5(4) . . . . ?
C21 C20 C25 C26 -178.3(2) . . . . ?
C23 C24 C25 C20 0.2(4) . . . . ?
C23 C24 C25 C26 178.0(2) . . . . ?
C20 C25 C26 C27 -6.3(3) . . . . ?
C24 C25 C26 C27 176.1(2) . . . . ?
C20 C25 C26 C36 111.8(3) . . . . ?
C24 C25 C26 C36 -65.9(3) . . . . ?
C20 C25 C26 C35 -127.5(3) . . . . ?
C24 C25 C26 C35 54.8(3) . . . . ?
C25 C26 C27 C28 -176.2(2) . . . . ?
C36 C26 C27 C28 65.4(3) . . . . ?
C35 C26 C27 C28 -55.2(3) . . . . ?
C25 C26 C27 C32 7.8(3) . . . . ?
C36 C26 C27 C32 -110.5(3) . . . . ?
C35 C26 C27 C32 128.8(3) . . . . ?
C32 C27 C28 C29 -1.0(4) . . . . ?
C26 C27 C28 C29 -177.1(2) . . . . ?
C27 C28 C29 C30 1.6(4) . . . . ?
C27 C28 C29 C37 -178.6(2) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C37 C29 C30 C31 179.4(2) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C29 C30 C31 Br4 177.8(2) . . . . ?
C20 O2 C32 C31 177.7(2) . . . . ?
C20 O2 C32 C27 -2.6(4) . . . . ?
C30 C31 C32 O2 -179.2(2) . . . . ?
Br4 C31 C32 O2 2.4(3) . . . . ?
C30 C31 C32 C27 1.2(4) . . . . ?
Br4 C31 C32 C27 -177.18(19) . . . . ?
C28 C27 C32 O2 -180.0(2) . . . . ?
C26 C27 C32 O2 -3.9(4) . . . . ?
C28 C27 C32 C31 -0.4(4) . . . . ?
C26 C27 C32 C31 175.7(2) . . . . ?
C24 C23 C33 C34 -14.0(4) . . . . ?
C22 C23 C33 C34 166.3(3) . . . . ?
C30 C29 C37 C38 3.0(4) . . . . ?
C28 C29 C37 C38 -176.9(2) . . . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.086



# start Validation Reply Form
_vrf_PLAT910_Cj1543              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# 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_Cj1544
_audit_block_doi                 10.5517/ccdc.csd.cc2czz6k
_database_code_depnum_ccdc_archive 'CCDC 2204509'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-dcqc3 2022
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-08-31 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H92 N2 O'
_chemical_formula_weight         941.42

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

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

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

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

_cell_length_a                   12.74090(10)
_cell_length_b                   13.90020(10)
_cell_length_c                   16.96350(10)
_cell_angle_alpha                91.6110(10)
_cell_angle_beta                 98.2900(10)
_cell_angle_gamma                106.0580(10)
_cell_volume                     2849.55(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    33256
_cell_measurement_theta_min      3.6690
_cell_measurement_theta_max      79.7720

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.473
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55552
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         6.442
_diffrn_reflns_theta_max         68.991
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10567
_reflns_number_gt                9039
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0509P)²+1.0111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         10567
_refine_ls_number_parameters     663
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.063
_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 0.77872(7) 0.70844(7) 0.74592(5) 0.0254(2) Uani 1 1 d . . . . .
N1 N 0.65557(9) 0.70904(8) 0.85990(7) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.81779(10) 0.67789(9) 0.81882(7) 0.0225(3) Uani 1 1 d . . . . .
H1 H 0.6300(14) 0.7062(12) 0.8097(11) 0.040(4) Uiso 1 1 d . . . . .
N2 N 0.69255(11) 0.76271(9) 0.60717(7) 0.0332(3) Uani 1 1 d . . . . .
C2 C 0.74995(10) 0.67656(9) 0.87763(7) 0.0229(3) Uani 1 1 d . . . . .
H2 H 0.6774(14) 0.7739(13) 0.6545(11) 0.042(5) Uiso 1 1 d . . . . .
C3 C 0.78206(10) 0.64605(9) 0.95211(7) 0.0251(3) Uani 1 1 d . . . . .
H3 H 0.735623 0.641701 0.991727 0.030 Uiso 1 1 calc R U . . .
C4 C 0.88171(11) 0.62160(9) 0.96982(8) 0.0261(3) Uani 1 1 d . . . . .
C5 C 0.94649(10) 0.62469(10) 0.91093(8) 0.0262(3) Uani 1 1 d . . . . .
H5 H 1.014430 0.608407 0.923038 0.031 Uiso 1 1 calc R U . . .
C6 C 0.91518(10) 0.65116(9) 0.83364(7) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.98833(11) 0.65169(10) 0.76993(8) 0.0278(3) Uani 1 1 d . . . . .
C8 C 0.93368(12) 0.67697(10) 0.69066(8) 0.0306(3) Uani 1 1 d . . . . .
C9 C 0.98366(16) 0.67634(13) 0.62255(10) 0.0487(4) Uani 1 1 d . . . . .
H9 H 1.050523 0.657809 0.626464 0.058 Uiso 1 1 calc R U . . .
C10 C 0.93891(19) 0.70178(17) 0.54972(11) 0.0646(6) Uani 1 1 d D . . . .
C11 C 0.84088(17) 0.72942(14) 0.54448(9) 0.0533(5) Uani 1 1 d . . . . .
H11 H 0.808931 0.746321 0.494566 0.064 Uiso 1 1 calc R U . . .
C12 C 0.78919(13) 0.73267(11) 0.61079(8) 0.0339(3) Uani 1 1 d . . . . .
C13 C 0.83638(11) 0.70428(10) 0.68311(8) 0.0273(3) Uani 1 1 d . . . . .
C14 C 0.91836(12) 0.59578(10) 1.05325(8) 0.0304(3) Uani 1 1 d . . . . .
H14A H 0.987553 0.576175 1.054379 0.037 Uiso 1 1 calc R U . . .
H14B H 0.861166 0.537447 1.067360 0.037 Uiso 1 1 calc R U . . .
C15 C 0.93793(13) 0.68288(12) 1.11533(8) 0.0374(3) Uani 1 1 d . . . . .
H15A H 0.992210 0.741746 1.100451 0.056 Uiso 1 1 calc R U . . .
H15B H 0.966018 0.664031 1.167742 0.056 Uiso 1 1 calc R U . . .
H15C H 0.868161 0.698861 1.117710 0.056 Uiso 1 1 calc R U . . .
C16 C 1.00826(12) 0.54781(11) 0.75987(8) 0.0341(3) Uani 1 1 d . . . . .
H16A H 1.042127 0.530807 0.811217 0.051 Uiso 1 1 calc R U . . .
H16B H 1.057775 0.549488 0.720435 0.051 Uiso 1 1 calc R U . . .
H16C H 0.937534 0.497138 0.741556 0.051 Uiso 1 1 calc R U . . .
C17 C 1.10034(13) 0.73067(13) 0.79582(11) 0.0474(4) Uani 1 1 d . . . . .
H17A H 1.088819 0.797251 0.801115 0.071 Uiso 1 1 calc R U . . .
H17B H 1.148186 0.730027 0.755573 0.071 Uiso 1 1 calc R U . . .
H17C H 1.135468 0.715120 0.847271 0.071 Uiso 1 1 calc R U . . .
C18 C 1.0099(4) 0.7133(3) 0.48197(17) 0.0471(10) Uani 0.665(6) 1 d D . P A 1
H18A H 0.992143 0.762725 0.445243 0.057 Uiso 0.665(6) 1 calc R U P A 1
H18B H 1.089519 0.737284 0.504615 0.057 Uiso 0.665(6) 1 calc R U P A 1
C19 C 0.9843(3) 0.6121(3) 0.43767(19) 0.0708(12) Uani 0.665(6) 1 d D . P A 1
H19A H 1.006774 0.564974 0.473666 0.106 Uiso 0.665(6) 1 calc R U P A 1
H19B H 1.024652 0.618118 0.392229 0.106 Uiso 0.665(6) 1 calc R U P A 1
H19C H 0.904614 0.587339 0.418287 0.106 Uiso 0.665(6) 1 calc R U P A 1
C20 C 0.57932(10) 0.70670(10) 0.91455(7) 0.0247(3) Uani 1 1 d . . . . .
C21 C 0.47484(11) 0.63525(10) 0.90114(8) 0.0267(3) Uani 1 1 d . . . . .
C22 C 0.39994(11) 0.63995(10) 0.95241(8) 0.0297(3) Uani 1 1 d . . . . .
H22 H 0.328238 0.593548 0.942383 0.036 Uiso 1 1 calc R U . . .
C23 C 0.42578(11) 0.70952(10) 1.01737(8) 0.0286(3) Uani 1 1 d . . . . .
C24 C 0.53101(11) 0.77723(10) 1.03048(8) 0.0279(3) Uani 1 1 d . . . . .
H24 H 0.550785 0.824357 1.075568 0.033 Uiso 1 1 calc R U . . .
C25 C 0.60853(10) 0.77856(10) 0.97996(8) 0.0254(3) Uani 1 1 d . . . . .
C26 C 0.43914(11) 0.55607(10) 0.83186(8) 0.0281(3) Uani 1 1 d . . . . .
H26 H 0.506088 0.555481 0.807700 0.034 Uiso 1 1 calc R U . . .
C27 C 0.35594(13) 0.58243(11) 0.76743(8) 0.0354(3) Uani 1 1 d . . . . .
H27A H 0.290951 0.587740 0.791087 0.043 Uiso 1 1 calc R U . . .
H27B H 0.390630 0.648569 0.748226 0.043 Uiso 1 1 calc R U . . .
C28 C 0.31771(14) 0.50395(13) 0.69691(9) 0.0427(4) Uani 1 1 d . . . . .
H28A H 0.260305 0.521175 0.658766 0.051 Uiso 1 1 calc R U . . .
H28B H 0.380989 0.504902 0.668937 0.051 Uiso 1 1 calc R U . . .
C29 C 0.27110(14) 0.39931(13) 0.72316(10) 0.0467(4) Uani 1 1 d . . . . .
H29A H 0.252706 0.350015 0.676424 0.056 Uiso 1 1 calc R U . . .
H29B H 0.202099 0.395757 0.744807 0.056 Uiso 1 1 calc R U . . .
C30 C 0.35340(14) 0.37262(11) 0.78645(9) 0.0423(4) Uani 1 1 d . . . . .
H30A H 0.419088 0.368878 0.763008 0.051 Uiso 1 1 calc R U . . .
H30B H 0.319278 0.305828 0.804809 0.051 Uiso 1 1 calc R U . . .
C31 C 0.38942(13) 0.45049(10) 0.85771(8) 0.0343(3) Uani 1 1 d . . . . .
H31A H 0.444935 0.432453 0.897067 0.041 Uiso 1 1 calc R U . . .
H31B H 0.324748 0.450004 0.883956 0.041 Uiso 1 1 calc R U . . .
C32 C 0.34194(11) 0.70704(10) 1.07277(8) 0.0301(3) Uani 1 1 d . . . . .
H32 H 0.267161 0.687797 1.039037 0.036 Uiso 1 1 calc R U . . .
C33 C 0.34253(14) 0.62689(11) 1.13240(10) 0.0395(3) Uani 1 1 d . . . . .
H33A H 0.329858 0.561158 1.102950 0.047 Uiso 1 1 calc R U . . .
H33B H 0.416052 0.643306 1.166356 0.047 Uiso 1 1 calc R U . . .
C34 C 0.25388(15) 0.61916(12) 1.18537(10) 0.0440(4) Uani 1 1 d . . . . .
H34A H 0.179849 0.595051 1.152198 0.053 Uiso 1 1 calc R U . . .
H34B H 0.260035 0.569572 1.225273 0.053 Uiso 1 1 calc R U . . .
C35 C 0.26543(13) 0.71998(12) 1.22830(9) 0.0401(3) Uani 1 1 d . . . . .
H35A H 0.203274 0.713847 1.258552 0.048 Uiso 1 1 calc R U . . .
H35B H 0.335187 0.739969 1.266844 0.048 Uiso 1 1 calc R U . . .
C36 C 0.26572(13) 0.79982(12) 1.16943(10) 0.0403(4) Uani 1 1 d . . . . .
H36A H 0.278034 0.865471 1.198919 0.048 Uiso 1 1 calc R U . . .
H36B H 0.192724 0.783570 1.134782 0.048 Uiso 1 1 calc R U . . .
C37 C 0.35590(13) 0.80720(11) 1.11767(10) 0.0382(3) Uani 1 1 d . . . . .
H37A H 0.352761 0.858666 1.078916 0.046 Uiso 1 1 calc R U . . .
H37B H 0.429296 0.828538 1.151906 0.046 Uiso 1 1 calc R U . . .
C38 C 0.72008(10) 0.85829(10) 0.99451(8) 0.0268(3) Uani 1 1 d . . . . .
H38 H 0.777119 0.824644 0.983913 0.032 Uiso 1 1 calc R U . . .
C39 C 0.75374(12) 0.90562(11) 1.08023(8) 0.0355(3) Uani 1 1 d . . . . .
H39A H 0.699365 0.940489 1.092524 0.043 Uiso 1 1 calc R U . . .
H39B H 0.753017 0.852182 1.117691 0.043 Uiso 1 1 calc R U . . .
C40 C 0.86909(13) 0.98048(12) 1.09214(9) 0.0402(4) Uani 1 1 d . . . . .
H40A H 0.887490 1.011433 1.147501 0.048 Uiso 1 1 calc R U . . .
H40B H 0.924358 0.944623 1.084197 0.048 Uiso 1 1 calc R U . . .
C41 C 0.87469(13) 1.06193(12) 1.03393(10) 0.0434(4) Uani 1 1 d . . . . .
H41A H 0.951146 1.106897 1.040371 0.052 Uiso 1 1 calc R U . . .
H41B H 0.825293 1.102553 1.045556 0.052 Uiso 1 1 calc R U . . .
C42 C 0.83982(13) 1.01557(12) 0.94845(10) 0.0439(4) Uani 1 1 d . . . . .
H42A H 0.893664 0.980521 0.935339 0.053 Uiso 1 1 calc R U . . .
H42B H 0.840404 1.069428 0.911403 0.053 Uiso 1 1 calc R U . . .
C43 C 0.72422(12) 0.94115(11) 0.93682(9) 0.0371(3) Uani 1 1 d . . . . .
H43A H 0.669420 0.976961 0.946156 0.044 Uiso 1 1 calc R U . . .
H43B H 0.704679 0.911078 0.881180 0.044 Uiso 1 1 calc R U . . .
C44 C 0.67284(12) 0.83255(11) 0.54922(8) 0.0312(3) Uani 1 1 d . . . . .
C45 C 0.74253(12) 0.93097(11) 0.55506(8) 0.0309(3) Uani 1 1 d . . . . .
C46 C 0.72082(12) 0.99504(11) 0.49696(8) 0.0336(3) Uani 1 1 d . . . . .
H46 H 0.767920 1.061740 0.500290 0.040 Uiso 1 1 calc R U . . .
C47 C 0.63266(13) 0.96475(11) 0.43430(8) 0.0341(3) Uani 1 1 d . . . . .
C48 C 0.56524(13) 0.86721(11) 0.43085(8) 0.0349(3) Uani 1 1 d . . . . .
H48 H 0.504533 0.845420 0.388570 0.042 Uiso 1 1 calc R U . . .
C49 C 0.58299(13) 0.79953(10) 0.48712(8) 0.0334(3) Uani 1 1 d . . . . .
C50 C 0.83961(12) 0.96970(11) 0.62221(8) 0.0322(3) Uani 1 1 d . . . . .
H50 H 0.839196 0.914428 0.658751 0.039 Uiso 1 1 calc R U . . .
C51 C 0.83130(12) 1.06014(12) 0.67180(8) 0.0363(3) Uani 1 1 d . . . . .
H51A H 0.830679 1.116138 0.637105 0.044 Uiso 1 1 calc R U . . .
H51B H 0.761081 1.042100 0.693808 0.044 Uiso 1 1 calc R U . . .
C52 C 0.92847(12) 1.09393(13) 0.74020(9) 0.0406(4) Uani 1 1 d . . . . .
H52A H 0.922344 1.153686 0.770295 0.049 Uiso 1 1 calc R U . . .
H52B H 0.925333 1.039786 0.777238 0.049 Uiso 1 1 calc R U . . .
C53 C 1.03854(13) 1.11929(14) 0.70982(10) 0.0462(4) Uani 1 1 d . . . . .
H53A H 1.099486 1.136243 0.755770 0.055 Uiso 1 1 calc R U . . .
H53B H 1.045608 1.178777 0.678048 0.055 Uiso 1 1 calc R U . . .
C54 C 1.04834(14) 1.03190(16) 0.65849(10) 0.0526(5) Uani 1 1 d . . . . .
H54A H 1.052592 0.975794 0.692319 0.063 Uiso 1 1 calc R U . . .
H54B H 1.117506 1.052819 0.635319 0.063 Uiso 1 1 calc R U . . .
C55 C 0.95002(13) 0.99580(14) 0.59111(9) 0.0455(4) Uani 1 1 d . . . . .
H55A H 0.951713 1.048971 0.553291 0.055 Uiso 1 1 calc R U . . .
H55B H 0.956635 0.935820 0.561626 0.055 Uiso 1 1 calc R U . . .
C56 C 0.61313(13) 1.03624(11) 0.37156(8) 0.0365(3) Uani 1 1 d . . . . .
H56 H 0.656906 1.105512 0.393523 0.044 Uiso 1 1 calc R U . . .
C57 C 0.65412(15) 1.01537(16) 0.29501(11) 0.0530(5) Uani 1 1 d . . . . .
H57A H 0.613156 0.946654 0.272157 0.064 Uiso 1 1 calc R U . . .
H57B H 0.733520 1.018922 0.307177 0.064 Uiso 1 1 calc R U . . .
C58 C 0.63854(15) 1.09080(17) 0.23364(12) 0.0590(5) Uani 1 1 d . . . . .
H58A H 0.685465 1.158687 0.254376 0.071 Uiso 1 1 calc R U . . .
H58B H 0.662884 1.073171 0.183703 0.071 Uiso 1 1 calc R U . . .
C59 C 0.51947(12) 1.09208(11) 0.21561(8) 0.0353(3) Uani 1 1 d . . . . .
H59A H 0.513609 1.145265 0.179031 0.042 Uiso 1 1 calc R U . . .
H59B H 0.473899 1.026900 0.188336 0.042 Uiso 1 1 calc R U . . .
C60 C 0.47557(14) 1.11082(12) 0.29052(9) 0.0406(4) Uani 1 1 d . . . . .
H60A H 0.395712 1.104997 0.277140 0.049 Uiso 1 1 calc R U . . .
H60B H 0.513967 1.179960 0.313629 0.049 Uiso 1 1 calc R U . . .
C61 C 0.49232(14) 1.03604(13) 0.35237(10) 0.0423(4) Uani 1 1 d . . . . .
H61A H 0.467045 1.053316 0.402015 0.051 Uiso 1 1 calc R U . . .
H61B H 0.446489 0.967774 0.331708 0.051 Uiso 1 1 calc R U . . .
C62 C 0.50244(14) 0.69565(11) 0.48093(9) 0.0405(4) Uani 1 1 d . . . . .
H62 H 0.532563 0.656281 0.522334 0.049 Uiso 1 1 calc R U . . .
C63 C 0.49007(15) 0.63985(12) 0.39933(10) 0.0475(4) Uani 1 1 d . . . . .
H63A H 0.468813 0.681365 0.356811 0.057 Uiso 1 1 calc R U . . .
H63B H 0.562304 0.630387 0.391865 0.057 Uiso 1 1 calc R U . . .
C64 C 0.40357(17) 0.53770(13) 0.39088(12) 0.0593(5) Uani 1 1 d . . . . .
H64A H 0.393714 0.507625 0.335753 0.071 Uiso 1 1 calc R U . . .
H64B H 0.430091 0.492566 0.427885 0.071 Uiso 1 1 calc R U . . .
C65 C 0.29298(16) 0.54624(13) 0.40903(11) 0.0536(5) Uani 1 1 d . . . . .
H65A H 0.262445 0.585387 0.368546 0.064 Uiso 1 1 calc R U . . .
H65B H 0.240242 0.478410 0.406029 0.064 Uiso 1 1 calc R U . . .
C66 C 0.30587(19) 0.59704(16) 0.49119(11) 0.0667(6) Uani 1 1 d . . . . .
H66A H 0.330474 0.554981 0.531964 0.080 Uiso 1 1 calc R U . . .
H66B H 0.233469 0.603999 0.500950 0.080 Uiso 1 1 calc R U . . .
C67 C 0.38959(16) 0.70014(14) 0.49906(10) 0.0529(4) Uani 1 1 d . . . . .
H67A H 0.398560 0.730300 0.554065 0.063 Uiso 1 1 calc R U . . .
H67B H 0.361069 0.744021 0.461884 0.063 Uiso 1 1 calc R U . . .
C18A C 0.9569(5) 0.6639(5) 0.4660(3) 0.0405(17) Uani 0.335(6) 1 d D . P A 2
H18C H 0.934801 0.589656 0.459295 0.049 Uiso 0.335(6) 1 calc R U P A 2
H18D H 0.915156 0.689998 0.421914 0.049 Uiso 0.335(6) 1 calc R U P A 2
C19A C 1.0781(5) 0.7067(8) 0.4698(4) 0.099(3) Uani 0.335(6) 1 d D . P A 2
H19D H 1.098115 0.779585 0.481108 0.149 Uiso 0.335(6) 1 calc R U P A 2
H19E H 1.099087 0.691698 0.418462 0.149 Uiso 0.335(6) 1 calc R U P A 2
H19F H 1.116976 0.677084 0.512201 0.149 Uiso 0.335(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.3872(15) . ?
O1 C1 1.3880(14) . ?
N1 C2 1.3943(16) . ?
N1 C20 1.4311(16) . ?
N1 H1 0.862(18) . ?
C1 C6 1.3825(17) . ?
C1 C2 1.4084(18) . ?
N2 C12 1.3994(18) . ?
N2 C44 1.4453(17) . ?
N2 H2 0.872(18) . ?
C2 C3 1.3858(17) . ?
C3 C4 1.3972(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3789(19) . ?
C4 C14 1.5102(17) . ?
C5 C6 1.4040(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.5244(18) . ?
C7 C8 1.5193(18) . ?
C7 C17 1.536(2) . ?
C7 C16 1.5428(19) . ?
C8 C13 1.3837(19) . ?
C8 C9 1.398(2) . ?
C9 C10 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(2) . ?
C10 C18 1.548(3) . ?
C10 C18A 1.570(5) . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.4028(18) . ?
C14 C15 1.5239(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.506(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.4067(18) . ?
C20 C25 1.4073(18) . ?
C21 C22 1.3936(18) . ?
C21 C26 1.5152(18) . ?
C22 C23 1.3846(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3917(19) . ?
C23 C32 1.5154(18) . ?
C24 C25 1.3948(18) . ?
C24 H24 0.9500 . ?
C25 C38 1.5235(18) . ?
C26 C31 1.5327(19) . ?
C26 C27 1.5350(19) . ?
C26 H26 1.0000 . ?
C27 C28 1.524(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.517(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.517(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.528(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.5213(19) . ?
C32 C33 1.526(2) . ?
C32 H32 1.0000 . ?
C33 C34 1.525(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.521(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.513(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.527(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.5271(19) . ?
C38 C39 1.5302(19) . ?
C38 H38 1.0000 . ?
C39 C40 1.530(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.517(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.523(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.530(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.402(2) . ?
C44 C49 1.402(2) . ?
C45 C46 1.3957(19) . ?
C45 C50 1.5192(19) . ?
C46 C47 1.392(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(2) . ?
C47 C56 1.5173(19) . ?
C48 C49 1.3976(19) . ?
C48 H48 0.9500 . ?
C49 C62 1.513(2) . ?
C50 C55 1.527(2) . ?
C50 C51 1.5293(19) . ?
C50 H50 1.0000 . ?
C51 C52 1.527(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.517(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.518(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.528(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.517(2) . ?
C56 C61 1.526(2) . ?
C56 H56 1.0000 . ?
C57 C58 1.529(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.509(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.504(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.532(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.530(3) . ?
C62 C63 1.533(2) . ?
C62 H62 1.0000 . ?
C63 C64 1.526(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.520(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.511(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.520(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C18A C19A 1.484(6) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O1 C1 117.82(10) . . ?
C2 N1 C20 123.16(11) . . ?
C2 N1 H1 114.8(11) . . ?
C20 N1 H1 117.1(11) . . ?
C6 C1 O1 123.53(11) . . ?
C6 C1 C2 122.08(11) . . ?
O1 C1 C2 114.40(10) . . ?
C12 N2 C44 118.69(12) . . ?
C12 N2 H2 112.2(11) . . ?
C44 N2 H2 115.5(11) . . ?
C3 C2 N1 122.52(11) . . ?
C3 C2 C1 118.34(11) . . ?
N1 C2 C1 119.11(11) . . ?
C2 C3 C4 121.00(12) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.96(12) . . ?
C5 C4 C14 121.25(12) . . ?
C3 C4 C14 119.75(12) . . ?
C4 C5 C6 122.06(11) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 117.48(11) . . ?
C1 C6 C7 122.22(11) . . ?
C5 C6 C7 120.28(11) . . ?
C8 C7 C6 110.23(10) . . ?
C8 C7 C17 109.20(12) . . ?
C6 C7 C17 109.31(11) . . ?
C8 C7 C16 109.39(11) . . ?
C6 C7 C16 109.91(11) . . ?
C17 C7 C16 108.77(12) . . ?
C13 C8 C9 117.62(13) . . ?
C13 C8 C7 122.35(12) . . ?
C9 C8 C7 120.00(13) . . ?
C10 C9 C8 122.12(15) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.64(14) . . ?
C9 C10 C18 117.3(2) . . ?
C11 C10 C18 123.39(18) . . ?
C9 C10 C18A 125.3(2) . . ?
C11 C10 C18A 111.6(2) . . ?
C12 C11 C10 121.30(14) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 N2 122.10(13) . . ?
C11 C12 C13 118.07(13) . . ?
N2 C12 C13 119.82(12) . . ?
C8 C13 O1 123.48(11) . . ?
C8 C13 C12 122.22(12) . . ?
O1 C13 C12 114.28(11) . . ?
C4 C14 C15 112.52(11) . . ?
C4 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C4 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
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 . . ?
C19 C18 C10 107.7(3) . . ?
C19 C18 H18A 110.2 . . ?
C10 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
C10 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.58(12) . . ?
C21 C20 N1 120.03(11) . . ?
C25 C20 N1 119.35(11) . . ?
C22 C21 C20 118.32(12) . . ?
C22 C21 C26 118.82(12) . . ?
C20 C21 C26 122.82(11) . . ?
C23 C22 C21 122.66(12) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C24 117.63(12) . . ?
C22 C23 C32 119.72(12) . . ?
C24 C23 C32 122.61(12) . . ?
C23 C24 C25 122.52(12) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 118.22(12) . . ?
C24 C25 C38 120.23(12) . . ?
C20 C25 C38 121.52(11) . . ?
C21 C26 C31 112.72(11) . . ?
C21 C26 C27 110.48(11) . . ?
C31 C26 C27 109.73(11) . . ?
C21 C26 H26 107.9 . . ?
C31 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C27 C26 111.90(12) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 111.88(13) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 111.10(13) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 111.15(13) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C26 111.41(12) . . ?
C30 C31 H31A 109.3 . . ?
C26 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C26 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C23 C32 C37 114.29(11) . . ?
C23 C32 C33 111.21(11) . . ?
C37 C32 C33 109.36(12) . . ?
C23 C32 H32 107.2 . . ?
C37 C32 H32 107.2 . . ?
C33 C32 H32 107.2 . . ?
C34 C33 C32 111.88(12) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 111.39(13) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 110.86(13) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 111.27(13) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C32 C37 C36 111.21(12) . . ?
C32 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C32 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C25 C38 C43 111.75(11) . . ?
C25 C38 C39 113.90(11) . . ?
C43 C38 C39 109.19(12) . . ?
C25 C38 H38 107.2 . . ?
C43 C38 H38 107.2 . . ?
C39 C38 H38 107.2 . . ?
C40 C39 C38 111.31(12) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 111.02(12) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 110.33(13) . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C43 111.42(13) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C38 C43 C42 110.56(12) . . ?
C38 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C49 120.92(12) . . ?
C45 C44 N2 120.52(12) . . ?
C49 C44 N2 118.56(13) . . ?
C46 C45 C44 118.27(13) . . ?
C46 C45 C50 119.42(13) . . ?
C44 C45 C50 122.32(12) . . ?
C47 C46 C45 122.40(14) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C48 C47 C46 117.66(13) . . ?
C48 C47 C56 121.62(12) . . ?
C46 C47 C56 120.72(13) . . ?
C47 C48 C49 122.57(13) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C44 118.19(13) . . ?
C48 C49 C62 119.14(13) . . ?
C44 C49 C62 122.61(12) . . ?
C45 C50 C55 111.77(11) . . ?
C45 C50 C51 112.90(11) . . ?
C55 C50 C51 109.61(13) . . ?
C45 C50 H50 107.4 . . ?
C55 C50 H50 107.4 . . ?
C51 C50 H50 107.4 . . ?
C52 C51 C50 110.92(12) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 111.61(13) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 111.15(14) . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
C54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 111.67(14) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C50 C55 C54 112.15(13) . . ?
C50 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C50 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C47 111.98(13) . . ?
C57 C56 C61 109.43(12) . . ?
C47 C56 C61 113.17(13) . . ?
C57 C56 H56 107.3 . . ?
C47 C56 H56 107.3 . . ?
C61 C56 H56 107.3 . . ?
C56 C57 C58 111.43(14) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 111.67(14) . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 111.49(13) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C61 111.44(12) . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C56 C61 C60 112.01(13) . . ?
C56 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C56 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C49 C62 C67 111.08(13) . . ?
C49 C62 C63 112.23(13) . . ?
C67 C62 C63 110.56(13) . . ?
C49 C62 H62 107.6 . . ?
C67 C62 H62 107.6 . . ?
C63 C62 H62 107.6 . . ?
C64 C63 C62 112.45(16) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C63 111.64(14) . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 C64 110.83(16) . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C67 111.00(15) . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 C62 112.33(16) . . ?
C66 C67 H67A 109.1 . . ?
C62 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C62 C67 H67B 109.1 . . ?
H67A C67 H67B 107.9 . . ?
C19A C18A C10 101.7(5) . . ?
C19A C18A H18C 111.4 . . ?
C10 C18A H18C 111.4 . . ?
C19A C18A H18D 111.4 . . ?
C10 C18A H18D 111.4 . . ?
H18C C18A H18D 109.3 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 O1 C1 C6 5.18(17) . . . . ?
C13 O1 C1 C2 -175.09(11) . . . . ?
C20 N1 C2 C3 -4.85(19) . . . . ?
C20 N1 C2 C1 177.43(11) . . . . ?
C6 C1 C2 C3 -0.88(18) . . . . ?
O1 C1 C2 C3 179.39(11) . . . . ?
C6 C1 C2 N1 176.94(11) . . . . ?
O1 C1 C2 N1 -2.80(16) . . . . ?
N1 C2 C3 C4 -174.83(12) . . . . ?
C1 C2 C3 C4 2.90(18) . . . . ?
C2 C3 C4 C5 -2.33(19) . . . . ?
C2 C3 C4 C14 175.63(12) . . . . ?
C3 C4 C5 C6 -0.33(19) . . . . ?
C14 C4 C5 C6 -178.25(12) . . . . ?
O1 C1 C6 C5 178.08(11) . . . . ?
C2 C1 C6 C5 -1.64(18) . . . . ?
O1 C1 C6 C7 -0.80(19) . . . . ?
C2 C1 C6 C7 179.49(11) . . . . ?
C4 C5 C6 C1 2.26(19) . . . . ?
C4 C5 C6 C7 -178.85(12) . . . . ?
C1 C6 C7 C8 -4.34(17) . . . . ?
C5 C6 C7 C8 176.82(11) . . . . ?
C1 C6 C7 C17 115.69(14) . . . . ?
C5 C6 C7 C17 -63.15(16) . . . . ?
C1 C6 C7 C16 -124.99(13) . . . . ?
C5 C6 C7 C16 56.16(16) . . . . ?
C6 C7 C8 C13 5.57(18) . . . . ?
C17 C7 C8 C13 -114.52(15) . . . . ?
C16 C7 C8 C13 126.54(14) . . . . ?
C6 C7 C8 C9 -176.56(14) . . . . ?
C17 C7 C8 C9 63.35(18) . . . . ?
C16 C7 C8 C9 -55.59(18) . . . . ?
C13 C8 C9 C10 0.0(3) . . . . ?
C7 C8 C9 C10 -177.97(18) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C8 C9 C10 C18 171.3(2) . . . . ?
C8 C9 C10 C18A -153.8(4) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C18 C10 C11 C12 -169.7(2) . . . . ?
C18A C10 C11 C12 158.1(3) . . . . ?
C10 C11 C12 N2 178.28(18) . . . . ?
C10 C11 C12 C13 -2.0(3) . . . . ?
C44 N2 C12 C11 -28.5(2) . . . . ?
C44 N2 C12 C13 151.76(13) . . . . ?
C9 C8 C13 O1 -179.72(14) . . . . ?
C7 C8 C13 O1 -1.8(2) . . . . ?
C9 C8 C13 C12 -1.3(2) . . . . ?
C7 C8 C13 C12 176.58(13) . . . . ?
C1 O1 C13 C8 -3.87(18) . . . . ?
C1 O1 C13 C12 177.64(11) . . . . ?
C11 C12 C13 C8 2.3(2) . . . . ?
N2 C12 C13 C8 -177.93(13) . . . . ?
C11 C12 C13 O1 -179.17(14) . . . . ?
N2 C12 C13 O1 0.59(19) . . . . ?
C5 C4 C14 C15 115.43(14) . . . . ?
C3 C4 C14 C15 -62.49(17) . . . . ?
C9 C10 C18 C19 89.2(3) . . . . ?
C11 C10 C18 C19 -100.3(3) . . . . ?
C2 N1 C20 C21 -107.06(14) . . . . ?
C2 N1 C20 C25 75.12(16) . . . . ?
C25 C20 C21 C22 2.36(19) . . . . ?
N1 C20 C21 C22 -175.43(11) . . . . ?
C25 C20 C21 C26 -179.84(12) . . . . ?
N1 C20 C21 C26 2.36(19) . . . . ?
C20 C21 C22 C23 -2.4(2) . . . . ?
C26 C21 C22 C23 179.66(12) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C21 C22 C23 C32 -177.15(12) . . . . ?
C22 C23 C24 C25 1.6(2) . . . . ?
C32 C23 C24 C25 179.18(12) . . . . ?
C23 C24 C25 C20 -1.64(19) . . . . ?
C23 C24 C25 C38 176.44(12) . . . . ?
C21 C20 C25 C24 -0.41(18) . . . . ?
N1 C20 C25 C24 177.41(11) . . . . ?
C21 C20 C25 C38 -178.46(11) . . . . ?
N1 C20 C25 C38 -0.65(18) . . . . ?
C22 C21 C26 C31 -50.98(16) . . . . ?
C20 C21 C26 C31 131.23(13) . . . . ?
C22 C21 C26 C27 72.18(16) . . . . ?
C20 C21 C26 C27 -105.61(14) . . . . ?
C21 C26 C27 C28 -179.69(12) . . . . ?
C31 C26 C27 C28 -54.81(16) . . . . ?
C26 C27 C28 C29 54.82(18) . . . . ?
C27 C28 C29 C30 -54.69(18) . . . . ?
C28 C29 C30 C31 55.68(18) . . . . ?
C29 C30 C31 C26 -57.04(17) . . . . ?
C21 C26 C31 C30 179.51(12) . . . . ?
C27 C26 C31 C30 55.93(16) . . . . ?
C22 C23 C32 C37 -155.06(13) . . . . ?
C24 C23 C32 C37 27.41(19) . . . . ?
C22 C23 C32 C33 80.52(16) . . . . ?
C24 C23 C32 C33 -97.02(16) . . . . ?
C23 C32 C33 C34 -176.60(12) . . . . ?
C37 C32 C33 C34 56.24(16) . . . . ?
C32 C33 C34 C35 -55.51(18) . . . . ?
C33 C34 C35 C36 54.44(18) . . . . ?
C34 C35 C36 C37 -55.51(18) . . . . ?
C23 C32 C37 C36 177.60(12) . . . . ?
C33 C32 C37 C36 -57.00(16) . . . . ?
C35 C36 C37 C32 57.59(18) . . . . ?
C24 C25 C38 C43 -102.64(14) . . . . ?
C20 C25 C38 C43 75.38(15) . . . . ?
C24 C25 C38 C39 21.69(17) . . . . ?
C20 C25 C38 C39 -160.30(12) . . . . ?
C25 C38 C39 C40 176.74(12) . . . . ?
C43 C38 C39 C40 -57.57(16) . . . . ?
C38 C39 C40 C41 57.24(18) . . . . ?
C39 C40 C41 C42 -55.65(18) . . . . ?
C40 C41 C42 C43 56.28(18) . . . . ?
C25 C38 C43 C42 -175.56(13) . . . . ?
C39 C38 C43 C42 57.52(16) . . . . ?
C41 C42 C43 C38 -57.79(18) . . . . ?
C12 N2 C44 C45 -65.44(17) . . . . ?
C12 N2 C44 C49 114.33(15) . . . . ?
C49 C44 C45 C46 -0.6(2) . . . . ?
N2 C44 C45 C46 179.13(12) . . . . ?
C49 C44 C45 C50 179.10(13) . . . . ?
N2 C44 C45 C50 -1.1(2) . . . . ?
C44 C45 C46 C47 0.4(2) . . . . ?
C50 C45 C46 C47 -179.36(13) . . . . ?
C45 C46 C47 C48 0.0(2) . . . . ?
C45 C46 C47 C56 -178.94(13) . . . . ?
C46 C47 C48 C49 -0.2(2) . . . . ?
C56 C47 C48 C49 178.74(14) . . . . ?
C47 C48 C49 C44 0.0(2) . . . . ?
C47 C48 C49 C62 177.40(14) . . . . ?
C45 C44 C49 C48 0.5(2) . . . . ?
N2 C44 C49 C48 -179.31(12) . . . . ?
C45 C44 C49 C62 -176.86(13) . . . . ?
N2 C44 C49 C62 3.4(2) . . . . ?
C46 C45 C50 C55 -65.11(17) . . . . ?
C44 C45 C50 C55 115.16(15) . . . . ?
C46 C45 C50 C51 59.01(17) . . . . ?
C44 C45 C50 C51 -120.73(15) . . . . ?
C45 C50 C51 C52 177.99(13) . . . . ?
C55 C50 C51 C52 -56.71(16) . . . . ?
C50 C51 C52 C53 57.27(18) . . . . ?
C51 C52 C53 C54 -55.15(18) . . . . ?
C52 C53 C54 C55 53.51(19) . . . . ?
C45 C50 C55 C54 -178.31(14) . . . . ?
C51 C50 C55 C54 55.75(18) . . . . ?
C53 C54 C55 C50 -54.7(2) . . . . ?
C48 C47 C56 C57 -77.70(19) . . . . ?
C46 C47 C56 C57 101.25(17) . . . . ?
C48 C47 C56 C61 46.6(2) . . . . ?
C46 C47 C56 C61 -134.49(15) . . . . ?
C47 C56 C57 C58 -177.50(15) . . . . ?
C61 C56 C57 C58 56.2(2) . . . . ?
C56 C57 C58 C59 -56.4(2) . . . . ?
C57 C58 C59 C60 54.7(2) . . . . ?
C58 C59 C60 C61 -53.87(19) . . . . ?
C57 C56 C61 C60 -55.85(18) . . . . ?
C47 C56 C61 C60 178.51(12) . . . . ?
C59 C60 C61 C56 55.22(18) . . . . ?
C48 C49 C62 C67 -68.15(17) . . . . ?
C44 C49 C62 C67 109.14(16) . . . . ?
C48 C49 C62 C63 56.20(19) . . . . ?
C44 C49 C62 C63 -126.51(15) . . . . ?
C49 C62 C63 C64 -176.39(13) . . . . ?
C67 C62 C63 C64 -51.76(18) . . . . ?
C62 C63 C64 C65 53.7(2) . . . . ?
C63 C64 C65 C66 -55.9(2) . . . . ?
C64 C65 C66 C67 57.1(2) . . . . ?
C65 C66 C67 C62 -56.5(2) . . . . ?
C49 C62 C67 C66 178.50(13) . . . . ?
C63 C62 C67 C66 53.21(19) . . . . ?
C9 C10 C18A C19A -62.9(7) . . . . ?
C11 C10 C18A C19A 141.5(5) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.036



# start Validation Reply Form
_vrf_PLAT910_Cj1544              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# 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_Cj1548
_audit_block_doi                 10.5517/ccdc.csd.cc2czz5j
_database_code_depnum_ccdc_archive 'CCDC 2204508'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-dcqc3 2022
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-08-31 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78.50 H104 K2 N2 O'
_chemical_formula_weight         1169.83

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'
K K 0.3868 1.0657 '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'
H H 0.0000 0.0000 '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                   12.7093(3)
_cell_length_b                   17.6574(5)
_cell_length_c                   18.1074(4)
_cell_angle_alpha                113.431(3)
_cell_angle_beta                 99.719(2)
_cell_angle_gamma                97.872(2)
_cell_volume                     3580.14(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    30686
_cell_measurement_theta_min      3.5850
_cell_measurement_theta_max      79.7300

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_F_000             1270
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.485
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64002
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         6.570
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13038
_reflns_number_gt                11651
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.1663P)²+3.0871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         13038
_refine_ls_number_parameters     760
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2468
_refine_ls_wR_factor_gt          0.2407
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.060
_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
K1 K 0.72349(5) 0.65597(4) 0.67589(4) 0.03234(18) Uani 1 1 d . . . . .
O1 O 0.92575(14) 0.73282(11) 0.76922(11) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.77862(17) 0.69591(15) 0.84336(14) 0.0278(5) Uani 1 1 d . . . . .
C1 C 0.9669(2) 0.72054(17) 0.83924(16) 0.0271(5) Uani 1 1 d . . . . .
K2 K 0.82907(5) 0.85923(4) 0.85288(4) 0.03071(18) Uani 1 1 d . . . . .
N2 N 0.82674(18) 0.80884(14) 0.68674(14) 0.0280(5) Uani 1 1 d . . . . .
C2 C 0.8849(2) 0.69788(18) 0.87584(17) 0.0295(6) Uani 1 1 d . . . . .
C3 C 0.9243(2) 0.6808(2) 0.9437(2) 0.0421(7) Uani 1 1 d . . . . .
H3 H 0.873325 0.664922 0.970660 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0353(3) 0.6864(3) 0.9730(2) 0.0517(9) Uani 1 1 d . . . . .
C5 C 1.1114(2) 0.7106(2) 0.9353(2) 0.0447(8) Uani 1 1 d . . . . .
H5 H 1.187085 0.715443 0.955906 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0776(2) 0.72813(19) 0.86668(18) 0.0327(6) Uani 1 1 d . . . . .
C7 C 1.1548(2) 0.7485(2) 0.8174(2) 0.0368(6) Uani 1 1 d . . . . .
C8 C 1.1078(2) 0.80088(19) 0.77588(17) 0.0318(6) Uani 1 1 d . . . . .
C9 C 1.1715(2) 0.8555(2) 0.7537(2) 0.0416(7) Uani 1 1 d . . . . .
H9 H 1.249184 0.866555 0.770328 0.050 Uiso 1 1 calc R U . . .
C10 C 1.1225(3) 0.8937(2) 0.7077(2) 0.0434(7) Uani 1 1 d . . . . .
C11 C 1.0084(2) 0.87906(19) 0.68425(19) 0.0366(6) Uani 1 1 d . . . . .
H11 H 0.976292 0.905969 0.652941 0.044 Uiso 1 1 calc R U . . .
C12 C 0.9393(2) 0.82558(17) 0.70560(17) 0.0292(6) Uani 1 1 d . . . . .
C13 C 0.9953(2) 0.78854(17) 0.75205(16) 0.0273(5) Uani 1 1 d . . . . .
C14 C 1.0705(3) 0.6616(4) 1.0434(3) 0.0740(14) Uani 1 1 d D . . . .
H14A H 1.016423 0.671922 1.077709 0.089 Uiso 1 1 calc R U . . .
H14B H 1.066872 0.599891 1.018747 0.089 Uiso 1 1 calc R U . . .
C15 C 1.1800(5) 0.7050(5) 1.0985(4) 0.113(2) Uani 1 1 d D U . . .
H15A H 1.235396 0.690885 1.066684 0.169 Uiso 1 1 calc R U . . .
H15B H 1.191704 0.686732 1.143169 0.169 Uiso 1 1 calc R U . . .
H15C H 1.186052 0.766355 1.122437 0.169 Uiso 1 1 calc R U . . .
C16 C 1.1599(4) 0.6643(3) 0.7477(3) 0.0580(10) Uani 1 1 d . . . . .
H16A H 1.189372 0.628748 0.772194 0.087 Uiso 1 1 calc R U . . .
H16B H 1.207403 0.675676 0.714240 0.087 Uiso 1 1 calc R U . . .
H16C H 1.085992 0.634771 0.712350 0.087 Uiso 1 1 calc R U . . .
C17 C 1.2697(3) 0.7944(3) 0.8735(3) 0.0595(11) Uani 1 1 d . . . . .
H17A H 1.265091 0.844771 0.921183 0.089 Uiso 1 1 calc R U . . .
H17B H 1.315964 0.811516 0.842105 0.089 Uiso 1 1 calc R U . . .
H17C H 1.301722 0.756341 0.893161 0.089 Uiso 1 1 calc R U . . .
C18 C 1.1930(3) 0.9476(3) 0.6786(3) 0.0571(10) Uani 1 1 d . . . . .
H18A H 1.249604 0.991504 0.726888 0.069 Uiso 1 1 calc R U . . .
H18B H 1.146649 0.976646 0.654189 0.069 Uiso 1 1 calc R U . . .
C19 C 1.2485(4) 0.8946(4) 0.6143(4) 0.0889(17) Uani 1 1 d . . . . .
H19A H 1.193042 0.857120 0.562954 0.133 Uiso 1 1 calc R U . . .
H19B H 1.287193 0.860370 0.635748 0.133 Uiso 1 1 calc R U . . .
H19C H 1.300922 0.932061 0.602875 0.133 Uiso 1 1 calc R U . . .
C20 C 0.6948(2) 0.64523(18) 0.85700(17) 0.0283(5) Uani 1 1 d . . . . .
C21 C 0.6741(2) 0.55610(19) 0.81793(18) 0.0321(6) Uani 1 1 d . . . . .
C22 C 0.5822(2) 0.50831(19) 0.8244(2) 0.0367(6) Uani 1 1 d . . . . .
H22 H 0.569678 0.448280 0.798160 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5082(2) 0.5450(2) 0.8678(2) 0.0367(6) Uani 1 1 d . . . . .
C24 C 0.5304(2) 0.6329(2) 0.90681(19) 0.0347(6) Uani 1 1 d . . . . .
H24 H 0.480595 0.659593 0.936236 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6232(2) 0.68376(19) 0.90448(17) 0.0302(6) Uani 1 1 d . . . . .
C26 C 0.7507(2) 0.51027(19) 0.76964(19) 0.0340(6) Uani 1 1 d . . . . .
H26 H 0.808081 0.554455 0.768718 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6936(3) 0.45014(19) 0.6795(2) 0.0396(7) Uani 1 1 d . . . . .
H27A H 0.660647 0.482489 0.651647 0.047 Uiso 1 1 calc R U . . .
H27B H 0.633698 0.407019 0.678162 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7730(3) 0.4056(2) 0.6320(2) 0.0487(8) Uani 1 1 d . . . . .
H28A H 0.731930 0.364239 0.575258 0.058 Uiso 1 1 calc R U . . .
H28B H 0.827746 0.447937 0.627243 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8319(4) 0.3597(3) 0.6763(3) 0.0636(11) Uani 1 1 d . . . . .
H29A H 0.778019 0.312810 0.675098 0.076 Uiso 1 1 calc R U . . .
H29B H 0.886224 0.334860 0.646478 0.076 Uiso 1 1 calc R U . . .
C30 C 0.8894(3) 0.4193(3) 0.7653(3) 0.0601(11) Uani 1 1 d . . . . .
H30A H 0.948716 0.462644 0.766292 0.072 Uiso 1 1 calc R U . . .
H30B H 0.923235 0.387115 0.793007 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8101(3) 0.4631(2) 0.8128(2) 0.0475(8) Uani 1 1 d . . . . .
H31A H 0.851044 0.503793 0.869875 0.057 Uiso 1 1 calc R U . . .
H31B H 0.755333 0.420230 0.816971 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4078(3) 0.4895(2) 0.8700(2) 0.0422(7) Uani 1 1 d . . . . .
H32 H 0.429279 0.436386 0.867729 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3145(3) 0.4631(3) 0.7928(2) 0.0559(9) Uani 1 1 d . . . . .
H33A H 0.292256 0.514308 0.791643 0.067 Uiso 1 1 calc R U . . .
H33B H 0.341156 0.435290 0.742448 0.067 Uiso 1 1 calc R U . . .
C34 C 0.2152(3) 0.4026(3) 0.7911(3) 0.0680(12) Uani 1 1 d . . . . .
H34A H 0.154408 0.392281 0.743682 0.082 Uiso 1 1 calc R U . . .
H34B H 0.234060 0.347712 0.782721 0.082 Uiso 1 1 calc R U . . .
C35 C 0.1772(3) 0.4377(3) 0.8712(3) 0.0665(11) Uani 1 1 d . . . . .
H35A H 0.117498 0.394350 0.869739 0.080 Uiso 1 1 calc R U . . .
H35B H 0.147495 0.487864 0.875308 0.080 Uiso 1 1 calc R U . . .
C36 C 0.2705(3) 0.4629(3) 0.9475(3) 0.0662(11) Uani 1 1 d . . . . .
H36A H 0.295164 0.411828 0.946692 0.079 Uiso 1 1 calc R U . . .
H36B H 0.244288 0.488684 0.998390 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3670(3) 0.5265(3) 0.9484(2) 0.0537(9) Uani 1 1 d . . . . .
H37A H 0.343269 0.578930 0.952695 0.064 Uiso 1 1 calc R U . . .
H37B H 0.427455 0.541556 0.997571 0.064 Uiso 1 1 calc R U . . .
C38 C 0.6482(2) 0.77860(18) 0.95349(17) 0.0302(6) Uani 1 1 d . . . . .
H38 H 0.728770 0.799699 0.963222 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6225(3) 0.8069(2) 1.03895(19) 0.0415(7) Uani 1 1 d . . . . .
H39A H 0.543388 0.785983 1.031643 0.050 Uiso 1 1 calc R U . . .
H39B H 0.663791 0.781558 1.070952 0.050 Uiso 1 1 calc R U . . .
C40 C 0.6526(3) 0.9033(2) 1.0878(2) 0.0467(8) Uani 1 1 d . . . . .
H40A H 0.632010 0.919147 1.141439 0.056 Uiso 1 1 calc R U . . .
H40B H 0.732761 0.923908 1.099657 0.056 Uiso 1 1 calc R U . . .
C41 C 0.5944(3) 0.9448(2) 1.0396(2) 0.0474(8) Uani 1 1 d . . . . .
H41A H 0.617759 1.007103 1.071372 0.057 Uiso 1 1 calc R U . . .
H41B H 0.514398 0.928257 1.032284 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6196(3) 0.9190(2) 0.9554(2) 0.0430(7) Uani 1 1 d . . . . .
H42A H 0.698553 0.940479 0.962635 0.052 Uiso 1 1 calc R U . . .
H42B H 0.577458 0.944498 0.924033 0.052 Uiso 1 1 calc R U . . .
C43 C 0.5899(2) 0.8223(2) 0.90632(19) 0.0355(6) Uani 1 1 d . . . . .
H43A H 0.519255 0.792359 0.863268 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7743(2) 0.81456(17) 0.61483(17) 0.0276(5) Uani 1 1 d . . . . .
C45 C 0.6998(2) 0.86774(18) 0.61824(18) 0.0318(6) Uani 1 1 d . . . . .
C46 C 0.6472(2) 0.87082(19) 0.54595(19) 0.0345(6) Uani 1 1 d . . . . .
H46 H 0.598018 0.907377 0.549699 0.041 Uiso 1 1 calc R U . . .
C47 C 0.6635(2) 0.82289(18) 0.46862(18) 0.0334(6) Uani 1 1 d . . . . .
C48 C 0.7326(2) 0.76752(18) 0.46510(18) 0.0322(6) Uani 1 1 d . . . . .
H48 H 0.743263 0.732493 0.412655 0.039 Uiso 1 1 calc R U . . .
C49 C 0.7864(2) 0.76141(17) 0.53514(17) 0.0293(6) Uani 1 1 d . . . . .
C50 C 0.6756(3) 0.91956(19) 0.70071(18) 0.0360(6) Uani 1 1 d . . . . .
H50 H 0.671260 0.882589 0.730484 0.043 Uiso 1 1 calc R U . . .
C51 C 0.5656(3) 0.9462(3) 0.6926(2) 0.0476(8) Uani 1 1 d . . . . .
H51A H 0.567182 0.984356 0.664727 0.057 Uiso 1 1 calc R U . . .
H51B H 0.505941 0.895344 0.657777 0.057 Uiso 1 1 calc R U . . .
C52 C 0.5426(3) 0.9912(3) 0.7772(2) 0.0586(10) Uani 1 1 d . . . . .
H52A H 0.471736 1.008051 0.770388 0.070 Uiso 1 1 calc R U . . .
H52B H 0.537250 0.952186 0.804078 0.070 Uiso 1 1 calc R U . . .
C53 C 0.6335(4) 1.0691(3) 0.8317(3) 0.0651(12) Uani 1 1 d . . . . .
H53A H 0.619101 1.096457 0.887287 0.078 Uiso 1 1 calc R U . . .
H53B H 0.634178 1.110215 0.807106 0.078 Uiso 1 1 calc R U . . .
C54 C 0.7465(4) 1.0463(2) 0.8407(2) 0.0532(9) Uani 1 1 d . . . . .
H54A H 0.804439 1.098812 0.872657 0.064 Uiso 1 1 calc R U . . .
H54B H 0.749186 1.011292 0.871975 0.064 Uiso 1 1 calc R U . . .
C55 C 0.7684(3) 0.9976(2) 0.7561(2) 0.0443(7) Uani 1 1 d . . . . .
H55A H 0.838110 0.979463 0.763811 0.053 Uiso 1 1 calc R U . . .
H55B H 0.776241 1.035519 0.728181 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6036(3) 0.82821(19) 0.39175(19) 0.0356(6) Uani 1 1 d . . . . .
H56 H 0.575942 0.881419 0.411108 0.043 Uiso 1 1 calc R U . . .
C57 C 0.6761(3) 0.8346(3) 0.3356(2) 0.0565(9) Uani 1 1 d . . . . .
H57A H 0.709021 0.784583 0.318007 0.068 Uiso 1 1 calc R U . . .
H57B H 0.736337 0.885777 0.366706 0.068 Uiso 1 1 calc R U . . .
C58 C 0.6118(4) 0.8395(3) 0.2586(3) 0.0610(10) Uani 1 1 d . . . . .
H58A H 0.586358 0.893069 0.275755 0.073 Uiso 1 1 calc R U . . .
H58B H 0.660700 0.839785 0.221502 0.073 Uiso 1 1 calc R U . . .
C59 C 0.5142(4) 0.7656(3) 0.2117(2) 0.0636(12) Uani 1 1 d . . . . .
H59A H 0.472077 0.772386 0.164366 0.076 Uiso 1 1 calc R U . . .
H59B H 0.539786 0.712349 0.189330 0.076 Uiso 1 1 calc R U . . .
C60 C 0.4418(4) 0.7605(4) 0.2672(3) 0.0784(15) Uani 1 1 d . . . . .
H60A H 0.381007 0.709668 0.236183 0.094 Uiso 1 1 calc R U . . .
H60B H 0.409624 0.810922 0.284347 0.094 Uiso 1 1 calc R U . . .
C61 C 0.5047(3) 0.7557(3) 0.3445(3) 0.0663(12) Uani 1 1 d . . . . .
H61A H 0.455222 0.756424 0.381421 0.080 Uiso 1 1 calc R U . . .
H61B H 0.528646 0.701517 0.327675 0.080 Uiso 1 1 calc R U . . .
C62 C 0.8516(2) 0.69327(18) 0.52446(17) 0.0295(6) Uani 1 1 d . . . . .
H62 H 0.877686 0.695107 0.580562 0.035 Uiso 1 1 calc R U . . .
C63 C 0.9533(3) 0.7067(2) 0.4922(2) 0.0402(7) Uani 1 1 d . . . . .
H63A H 0.930855 0.704490 0.436205 0.048 Uiso 1 1 calc R U . . .
H63B H 1.001057 0.763171 0.529538 0.048 Uiso 1 1 calc R U . . .
C64 C 1.0166(3) 0.6381(3) 0.4882(2) 0.0508(9) Uani 1 1 d . . . . .
H64A H 1.082111 0.647344 0.467368 0.061 Uiso 1 1 calc R U . . .
H64B H 1.041726 0.642012 0.544706 0.061 Uiso 1 1 calc R U . . .
C65 C 0.9463(3) 0.5517(3) 0.4323(2) 0.0545(9) Uani 1 1 d . . . . .
H65A H 0.988515 0.508477 0.431757 0.065 Uiso 1 1 calc R U . . .
H65B H 0.925810 0.546567 0.374973 0.065 Uiso 1 1 calc R U . . .
C66 C 0.8421(3) 0.5351(2) 0.4607(2) 0.0474(8) Uani 1 1 d . . . . .
H66A H 0.862069 0.533119 0.515069 0.057 Uiso 1 1 calc R U . . .
H66B H 0.794932 0.479506 0.420154 0.057 Uiso 1 1 calc R U . . .
C67 C 0.7787(2) 0.60472(19) 0.4685(2) 0.0372(6) Uani 1 1 d . . . . .
H67A H 0.715708 0.595528 0.491902 0.045 Uiso 1 1 calc R U . . .
H67B H 0.749646 0.601170 0.412682 0.045 Uiso 1 1 calc R U . . .
C68 C 0.4732(2) 0.5426(2) 0.6081(2) 0.0400(7) Uani 1 1 d . . . . .
H68 H 0.466959 0.492578 0.616591 0.048 Uiso 1 1 calc R U . . .
C69 C 0.4935(2) 0.54021(18) 0.53356(18) 0.0345(6) Uani 1 1 d . . . . .
C70 C 0.5024(2) 0.6153(2) 0.5236(2) 0.0413(7) Uani 1 1 d . . . . .
H70 H 0.516758 0.615560 0.473829 0.050 Uiso 1 1 calc R U . . .
C71 C 0.4907(3) 0.6894(2) 0.5854(2) 0.0498(8) Uani 1 1 d . . . . .
H71 H 0.496503 0.739727 0.577416 0.060 Uiso 1 1 calc R U . . .
C72 C 0.4705(3) 0.6903(2) 0.6585(2) 0.0517(9) Uani 1 1 d . . . . .
H72 H 0.462398 0.740973 0.700578 0.062 Uiso 1 1 calc R U . . .
C73 C 0.4622(3) 0.6171(2) 0.6700(2) 0.0479(8) Uani 1 1 d . . . . .
H73 H 0.448933 0.617663 0.720237 0.058 Uiso 1 1 calc R U . . .
C74 C 1.0172(3) 1.0441(3) 0.9536(2) 0.0609(11) Uani 1 1 d . . . . .
H74 H 1.028705 1.074796 0.921859 0.073 Uiso 1 1 calc R U . . .
C75 C 1.0661(3) 0.9774(3) 0.9453(2) 0.0593(11) Uani 1 1 d . . . . .
H75 H 1.111534 0.961905 0.907573 0.071 Uiso 1 1 calc R U . . .
C76 C 1.0495(3) 0.9337(3) 0.9910(3) 0.0613(11) Uani 1 1 d . . . . .
H76 H 1.083496 0.887619 0.985217 0.074 Uiso 1 1 calc R U . . .
C77 C 1.0881(10) 1.1686(8) 0.8062(8) 0.095(3) Uiso 0.5 1 d D . P . .
H77A H 1.086980 1.108339 0.788766 0.143 Uiso 0.5 1 calc R U P . .
H77B H 1.071427 1.192210 0.860671 0.143 Uiso 0.5 1 calc R U P . .
H77C H 1.160878 1.198721 0.809683 0.143 Uiso 0.5 1 calc R U P . .
C78 C 1.0031(12) 1.1789(9) 0.7433(7) 0.113(4) Uiso 0.5 1 d D . P . .
H78A H 0.933053 1.178768 0.760362 0.136 Uiso 0.5 1 calc R U P . .
H78B H 1.027516 1.234160 0.742498 0.136 Uiso 0.5 1 calc R U P . .
C79 C 0.9849(12) 1.1097(9) 0.6582(7) 0.118(5) Uiso 0.5 1 d D . P . .
H79A H 0.958730 1.054257 0.658296 0.141 Uiso 0.5 1 calc R U P . .
H79B H 1.054815 1.109045 0.640987 0.141 Uiso 0.5 1 calc R U P . .
C80 C 0.9012(11) 1.1234(11) 0.5978(10) 0.122(5) Uiso 0.5 1 d D . P . .
H80A H 0.911097 1.090033 0.541753 0.147 Uiso 0.5 1 calc R U P . .
H80B H 0.922372 1.183793 0.609077 0.147 Uiso 0.5 1 calc R U P . .
C81 C 0.7786(12) 1.1041(13) 0.5917(13) 0.150(7) Uiso 0.5 1 d D . P . .
H81A H 0.754832 1.045869 0.584397 0.224 Uiso 0.5 1 calc R U P . .
H81B H 0.738735 1.110666 0.544100 0.224 Uiso 0.5 1 calc R U P . .
H81C H 0.763330 1.143493 0.642716 0.224 Uiso 0.5 1 calc R U P . .
H43B H 0.612(3) 0.807(2) 0.849(2) 0.050(10) 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
K1 O1 2.6570(18) . ?
K1 N2 2.751(2) . ?
K1 N1 2.762(2) . ?
K1 C68 3.258(3) . ?
K1 C73 3.272(3) . ?
K1 C69 3.316(3) . ?
K1 C72 3.339(3) . ?
K1 C70 3.357(3) . ?
K1 C71 3.377(3) . ?
K1 C44 3.419(3) . ?
K1 C20 3.435(3) . ?
K1 K2 3.6102(8) . ?
O1 C13 1.394(3) . ?
O1 C1 1.398(3) . ?
O1 K2 2.7344(19) . ?
N1 C2 1.370(3) . ?
N1 C20 1.414(3) . ?
N1 K2 2.796(2) . ?
C1 C6 1.380(4) . ?
C1 C2 1.419(4) . ?
C1 K2 3.157(3) . ?
K2 N2 2.771(2) . ?
K2 C13 3.093(3) . ?
K2 C12 3.107(3) . ?
K2 C76 3.137(4) . ?
K2 C75 3.167(3) . ?
K2 C2 3.192(3) . ?
K2 C74 3.320(4) 2_777 ?
K2 C74 3.369(4) . ?
K2 C43 3.399(3) . ?
K2 H43B 2.77(4) . ?
N2 C12 1.374(4) . ?
N2 C44 1.407(3) . ?
C2 C3 1.407(4) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C14 1.524(5) . ?
C5 C6 1.409(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.531(4) . ?
C7 C8 1.525(4) . ?
C7 C17 1.530(5) . ?
C7 C16 1.540(5) . ?
C8 C13 1.383(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(5) . ?
C10 C18 1.519(5) . ?
C11 C12 1.411(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(4) . ?
C14 C15 1.466(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.523(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.409(4) . ?
C20 C25 1.414(4) . ?
C21 C22 1.395(4) . ?
C21 C26 1.518(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 C32 1.514(4) . ?
C24 C25 1.399(4) . ?
C24 H24 0.9500 . ?
C25 C38 1.507(4) . ?
C26 C27 1.526(4) . ?
C26 C31 1.539(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.532(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.530(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.511(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.528(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.521(5) . ?
C32 C33 1.533(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.526(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.538(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.530(4) . ?
C38 C39 1.534(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.527(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.511(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.511(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.532(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 1.0000 . ?
C43 H43B 1.07(4) . ?
C44 C45 1.415(4) . ?
C44 C49 1.423(4) . ?
C45 C46 1.391(4) . ?
C45 C50 1.519(4) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(4) . ?
C47 C56 1.514(4) . ?
C48 C49 1.387(4) . ?
C48 H48 0.9500 . ?
C49 C62 1.521(4) . ?
C50 C55 1.533(5) . ?
C50 C51 1.537(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.520(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.518(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.544(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.525(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.507(5) . ?
C56 C61 1.509(5) . ?
C56 H56 1.0000 . ?
C57 C58 1.533(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.511(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.491(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.530(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.532(4) . ?
C62 C67 1.535(4) . ?
C62 H62 1.0000 . ?
C63 C64 1.528(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.498(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.532(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.534(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C73 1.391(5) . ?
C68 C69 1.403(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.399(5) . ?
C69 C69 1.510(6) 2_666 ?
C70 C71 1.391(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.380(6) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.372(6) . ?
C74 C76 1.393(6) 2_777 ?
C74 H74 0.9500 . ?
C75 C76 1.361(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.515(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.492(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.509(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.525(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 N2 58.73(6) . . ?
O1 K1 N1 58.10(6) . . ?
N2 K1 N1 97.35(7) . . ?
O1 K1 C68 161.80(8) . . ?
N2 K1 C68 135.86(8) . . ?
N1 K1 C68 105.01(8) . . ?
O1 K1 C73 146.83(8) . . ?
N2 K1 C73 120.56(8) . . ?
N1 K1 C73 91.14(8) . . ?
C68 K1 C73 24.61(8) . . ?
O1 K1 C69 169.54(7) . . ?
N2 K1 C69 121.88(7) . . ?
N1 K1 C69 129.60(7) . . ?
C68 K1 C69 24.62(8) . . ?
C73 K1 C69 43.33(8) . . ?
O1 K1 C72 139.79(8) . . ?
N2 K1 C72 96.88(9) . . ?
N1 K1 C72 99.28(8) . . ?
C68 K1 C72 42.71(9) . . ?
C73 K1 C72 24.08(10) . . ?
C69 K1 C72 49.94(8) . . ?
O1 K1 C70 155.44(7) . . ?
N2 K1 C70 97.96(8) . . ?
N1 K1 C70 139.92(8) . . ?
C68 K1 C70 42.49(9) . . ?
C73 K1 C70 49.42(9) . . ?
C69 K1 C70 24.20(8) . . ?
C72 K1 C70 42.15(9) . . ?
O1 K1 C71 143.26(7) . . ?
N2 K1 C71 86.59(8) . . ?
N1 K1 C71 122.00(8) . . ?
C68 K1 C71 49.28(9) . . ?
C73 K1 C71 42.14(10) . . ?
C69 K1 C71 42.53(8) . . ?
C72 K1 C71 23.80(10) . . ?
C70 K1 C71 23.84(8) . . ?
O1 K1 C44 80.51(6) . . ?
N2 K1 C44 23.29(6) . . ?
N1 K1 C44 118.61(7) . . ?
C68 K1 C44 115.99(8) . . ?
C73 K1 C44 107.72(9) . . ?
C69 K1 C44 98.90(7) . . ?
C72 K1 C44 83.98(9) . . ?
C70 K1 C44 75.39(7) . . ?
C71 K1 C44 67.87(8) . . ?
O1 K1 C20 80.41(6) . . ?
N2 K1 C20 117.73(7) . . ?
N1 K1 C20 23.29(6) . . ?
C68 K1 C20 82.11(8) . . ?
C73 K1 C20 71.40(8) . . ?
C69 K1 C20 106.56(7) . . ?
C72 K1 C20 85.41(8) . . ?
C70 K1 C20 120.65(8) . . ?
C71 K1 C20 109.19(8) . . ?
C44 K1 C20 135.63(7) . . ?
O1 K1 K2 48.88(4) . . ?
N2 K1 K2 49.41(5) . . ?
N1 K1 K2 49.90(5) . . ?
C68 K1 K2 127.45(6) . . ?
C73 K1 K2 102.99(6) . . ?
C69 K1 K2 140.65(5) . . ?
C72 K1 K2 90.92(6) . . ?
C70 K1 K2 123.44(6) . . ?
C71 K1 K2 100.39(6) . . ?
C44 K1 K2 68.86(5) . . ?
C20 K1 K2 68.38(5) . . ?
C13 O1 C1 116.7(2) . . ?
C13 O1 K1 121.95(15) . . ?
C1 O1 K1 121.37(14) . . ?
C13 O1 K2 91.09(14) . . ?
C1 O1 K2 94.00(14) . . ?
K1 O1 K2 84.06(5) . . ?
C2 N1 C20 117.7(2) . . ?
C2 N1 K1 115.91(17) . . ?
C20 N1 K1 106.14(16) . . ?
C2 N1 K2 93.72(16) . . ?
C20 N1 K2 138.03(17) . . ?
K1 N1 K2 81.01(6) . . ?
C6 C1 O1 121.2(2) . . ?
C6 C1 C2 124.9(3) . . ?
O1 C1 C2 113.9(2) . . ?
C6 C1 K2 131.07(19) . . ?
O1 C1 K2 59.78(12) . . ?
C2 C1 K2 78.49(15) . . ?
O1 K2 N2 57.62(6) . . ?
O1 K2 N1 56.85(6) . . ?
N2 K2 N1 96.11(7) . . ?
O1 K2 C13 26.79(6) . . ?
N2 K2 C13 48.15(7) . . ?
N1 K2 C13 83.57(7) . . ?
O1 K2 C12 46.94(6) . . ?
N2 K2 C12 26.25(7) . . ?
N1 K2 C12 100.42(7) . . ?
C13 K2 C12 26.40(7) . . ?
O1 K2 C76 86.24(8) . . ?
N2 K2 C76 121.49(10) . . ?
N1 K2 C76 99.74(10) . . ?
C13 K2 C76 78.26(10) . . ?
C12 K2 C76 95.30(10) . . ?
O1 K2 C1 26.21(6) . . ?
N2 K2 C1 83.80(7) . . ?
N1 K2 C1 46.89(6) . . ?
C13 K2 C1 44.68(7) . . ?
C12 K2 C1 69.91(7) . . ?
C76 K2 C1 68.46(9) . . ?
O1 K2 C75 88.39(9) . . ?
N2 K2 C75 103.02(9) . . ?
N1 K2 C75 120.82(11) . . ?
C13 K2 C75 70.36(8) . . ?
C12 K2 C75 78.68(9) . . ?
C76 K2 C75 24.94(12) . . ?
C1 K2 C75 80.06(10) . . ?
O1 K2 C2 46.16(6) . . ?
N2 K2 C2 100.16(7) . . ?
N1 K2 C2 25.35(7) . . ?
C13 K2 C2 69.54(7) . . ?
C12 K2 C2 93.00(7) . . ?
C76 K2 C2 76.31(10) . . ?
C1 K2 C2 25.82(7) . . ?
C75 K2 C2 95.69(11) . . ?
O1 K2 C74 105.96(10) . 2_777 ?
N2 K2 C74 145.47(9) . 2_777 ?
N1 K2 C74 97.98(9) . 2_777 ?
C13 K2 C74 102.53(10) . 2_777 ?
C12 K2 C74 119.62(9) . 2_777 ?
C76 K2 C74 24.70(11) . 2_777 ?
C1 K2 C74 83.17(10) . 2_777 ?
C75 K2 C74 43.15(11) . 2_777 ?
C2 K2 C74 80.75(10) . 2_777 ?
O1 K2 C74 109.74(9) . . ?
N2 K2 C74 104.81(9) . . ?
N1 K2 C74 142.22(9) . . ?
C13 K2 C74 87.41(10) . . ?
C12 K2 C74 86.45(9) . . ?
C76 K2 C74 42.48(12) . . ?
C1 K2 C74 104.04(10) . . ?
C75 K2 C74 23.98(11) . . ?
C2 K2 C74 118.22(10) . . ?
C74 K2 C74 48.56(14) 2_777 . ?
O1 K2 C43 123.12(7) . . ?
N2 K2 C43 119.18(7) . . ?
N1 K2 C43 68.49(7) . . ?
C13 K2 C43 148.68(8) . . ?
C12 K2 C43 144.83(8) . . ?
C76 K2 C43 119.08(11) . . ?
C1 K2 C43 114.00(7) . . ?
C75 K2 C43 136.15(9) . . ?
C2 K2 C43 88.53(7) . . ?
C74 K2 C43 95.33(9) 2_777 . ?
C74 K2 C43 123.33(10) . . ?
O1 K2 H43B 115.2(8) . . ?
N2 K2 H43B 103.1(8) . . ?
N1 K2 H43B 66.9(8) . . ?
C13 K2 H43B 137.2(8) . . ?
C12 K2 H43B 128.8(8) . . ?
C76 K2 H43B 134.9(8) . . ?
C1 K2 H43B 113.7(8) . . ?
C75 K2 H43B 151.6(8) . . ?
C2 K2 H43B 90.5(8) . . ?
C74 K2 H43B 111.4(8) 2_777 . ?
C74 K2 H43B 134.8(8) . . ?
C43 K2 H43B 16.1(8) . . ?
C12 N2 C44 116.7(2) . . ?
C12 N2 K1 115.83(17) . . ?
C44 N2 K1 106.07(16) . . ?
C12 N2 K2 90.68(15) . . ?
C44 N2 K2 142.24(17) . . ?
K1 N2 K2 81.66(6) . . ?
N1 C2 C3 127.2(3) . . ?
N1 C2 C1 118.1(2) . . ?
C3 C2 C1 114.7(2) . . ?
N1 C2 K2 60.93(14) . . ?
C3 C2 K2 135.6(2) . . ?
C1 C2 K2 75.69(15) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 C14 120.9(3) . . ?
C3 C4 C14 119.3(3) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 117.4(3) . . ?
C1 C6 C7 118.4(2) . . ?
C5 C6 C7 124.0(2) . . ?
C8 C7 C17 111.3(3) . . ?
C8 C7 C6 109.9(2) . . ?
C17 C7 C6 110.8(3) . . ?
C8 C7 C16 107.2(3) . . ?
C17 C7 C16 109.7(3) . . ?
C6 C7 C16 107.8(3) . . ?
C13 C8 C9 117.4(3) . . ?
C13 C8 C7 118.6(2) . . ?
C9 C8 C7 123.7(3) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 C18 119.8(3) . . ?
C11 C10 C18 120.0(3) . . ?
C10 C11 C12 122.1(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
N2 C12 C11 126.1(3) . . ?
N2 C12 C13 119.5(2) . . ?
C11 C12 C13 114.4(2) . . ?
N2 C12 K2 63.07(14) . . ?
C11 C12 K2 133.0(2) . . ?
C13 C12 K2 76.22(15) . . ?
C8 C13 O1 121.0(2) . . ?
C8 C13 C12 125.3(3) . . ?
O1 C13 C12 113.6(2) . . ?
C8 C13 K2 130.96(19) . . ?
O1 C13 K2 62.13(12) . . ?
C12 C13 K2 77.38(15) . . ?
C15 C14 C4 116.7(4) . . ?
C15 C14 H14A 108.1 . . ?
C4 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C4 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
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 . . ?
C10 C18 C19 111.8(4) . . ?
C10 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C10 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.6(2) . . ?
C21 C20 N1 121.4(2) . . ?
C25 C20 N1 119.7(2) . . ?
C21 C20 K1 91.06(17) . . ?
C25 C20 K1 124.72(17) . . ?
N1 C20 K1 50.56(13) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 C26 118.8(3) . . ?
C20 C21 C26 121.6(2) . . ?
C23 C22 C21 122.7(3) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 C32 122.9(3) . . ?
C22 C23 C32 120.1(3) . . ?
C23 C24 C25 122.6(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 C38 120.4(2) . . ?
C20 C25 C38 120.2(2) . . ?
C21 C26 C27 113.1(2) . . ?
C21 C26 C31 111.7(2) . . ?
C27 C26 C31 110.4(3) . . ?
C21 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C31 C26 H26 107.1 . . ?
C26 C27 C28 112.0(3) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 111.1(3) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 111.3(3) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 111.5(3) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C26 111.4(3) . . ?
C30 C31 H31A 109.3 . . ?
C26 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C26 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C23 C32 C37 115.0(3) . . ?
C23 C32 C33 111.3(3) . . ?
C37 C32 C33 110.4(3) . . ?
C23 C32 H32 106.5 . . ?
C37 C32 H32 106.5 . . ?
C33 C32 H32 106.5 . . ?
C34 C33 C32 112.1(3) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 112.0(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 111.7(3) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 110.2(3) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C32 C37 C36 111.0(3) . . ?
C32 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C32 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C25 C38 C43 112.7(2) . . ?
C25 C38 C39 113.4(2) . . ?
C43 C38 C39 109.1(2) . . ?
C25 C38 H38 107.1 . . ?
C43 C38 H38 107.1 . . ?
C39 C38 H38 107.1 . . ?
C40 C39 C38 111.8(3) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.0(3) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 111.2(3) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C43 110.7(3) . . ?
C41 C42 K2 141.4(2) . . ?
C43 C42 K2 72.14(16) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
K2 C42 H42A 41.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
K2 C42 H42B 105.0 . . ?
H42A C42 H42B 108.1 . . ?
C38 C43 C42 112.2(3) . . ?
C38 C43 K2 86.23(15) . . ?
C42 C43 K2 82.44(18) . . ?
C38 C43 H43A 121.4 . . ?
C42 C43 H43A 121.4 . . ?
K2 C43 H43A 121.4 . . ?
C38 C43 H43B 110(2) . . ?
C42 C43 H43B 108(2) . . ?
K2 C43 H43B 46(2) . . ?
H43A C43 H43B 75.3 . . ?
N2 C44 C45 121.1(2) . . ?
N2 C44 C49 121.2(2) . . ?
C45 C44 C49 117.5(2) . . ?
N2 C44 K1 50.64(13) . . ?
C45 C44 K1 119.60(18) . . ?
C49 C44 K1 95.56(16) . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 C50 120.4(2) . . ?
C44 C45 C50 119.6(2) . . ?
C47 C46 C45 122.9(3) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C46 C47 C48 116.9(3) . . ?
C46 C47 C56 120.8(3) . . ?
C48 C47 C56 122.3(3) . . ?
C49 C48 C47 122.6(3) . . ?
C49 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C48 C49 C44 120.0(2) . . ?
C48 C49 C62 118.9(2) . . ?
C44 C49 C62 120.9(2) . . ?
C45 C50 C55 112.1(3) . . ?
C45 C50 C51 114.1(3) . . ?
C55 C50 C51 109.8(3) . . ?
C45 C50 H50 106.8 . . ?
C55 C50 H50 106.8 . . ?
C51 C50 H50 106.8 . . ?
C52 C51 C50 111.1(3) . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 110.2(4) . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 C54 111.4(3) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C55 C54 C53 111.2(3) . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C54 C55 C50 111.7(3) . . ?
C54 C55 H55A 109.3 . . ?
C50 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C50 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C61 111.0(3) . . ?
C57 C56 C47 113.5(3) . . ?
C61 C56 C47 111.3(3) . . ?
C57 C56 H56 106.9 . . ?
C61 C56 H56 106.9 . . ?
C47 C56 H56 106.9 . . ?
C56 C57 C58 111.6(3) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 111.5(3) . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C58 110.7(3) . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 111.7(4) . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C56 C61 C60 112.2(3) . . ?
C56 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C56 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C49 C62 C63 114.0(2) . . ?
C49 C62 C67 111.1(2) . . ?
C63 C62 C67 110.1(2) . . ?
C49 C62 H62 107.1 . . ?
C63 C62 H62 107.1 . . ?
C67 C62 H62 107.1 . . ?
C64 C63 C62 110.1(3) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
C65 C64 C63 110.9(3) . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 111.5(3) . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C66 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C65 C66 C67 110.9(3) . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 C62 111.6(2) . . ?
C66 C67 H67A 109.3 . . ?
C62 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C62 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C73 C68 C69 121.0(3) . . ?
C73 C68 K1 78.27(18) . . ?
C69 C68 K1 80.01(17) . . ?
C73 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
K1 C68 H68 112.5 . . ?
C70 C69 C68 117.8(3) . . ?
C70 C69 C69 120.9(4) . 2_666 ?
C68 C69 C69 121.4(4) . 2_666 ?
C70 C69 K1 79.56(17) . . ?
C68 C69 K1 75.37(16) . . ?
C69 C69 K1 114.3(2) 2_666 . ?
C71 C70 C69 120.9(3) . . ?
C71 C70 K1 78.86(19) . . ?
C69 C70 K1 76.24(17) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
K1 C70 H70 115.9 . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 K1 76.6(2) . . ?
C70 C71 K1 77.30(19) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
K1 C71 H71 117.0 . . ?
C73 C72 C71 119.8(3) . . ?
C73 C72 K1 75.25(19) . . ?
C71 C72 K1 79.6(2) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
K1 C72 H72 115.7 . . ?
C72 C73 C68 120.2(3) . . ?
C72 C73 K1 80.7(2) . . ?
C68 C73 K1 77.12(18) . . ?
C72 C73 H73 119.9 . . ?
C68 C73 H73 119.9 . . ?
K1 C73 H73 112.7 . . ?
C75 C74 C76 119.7(4) . 2_777 ?
C75 C74 K2 86.6(2) . 2_777 ?
C76 C74 K2 70.3(2) 2_777 2_777 ?
C75 C74 K2 69.7(2) . . ?
C76 C74 K2 85.2(2) 2_777 . ?
K2 C74 K2 131.44(14) 2_777 . ?
C75 C74 H74 120.2 . . ?
C76 C74 H74 120.2 2_777 . ?
K2 C74 H74 113.2 2_777 . ?
K2 C74 H74 115.3 . . ?
C76 C75 C74 120.0(4) . . ?
C76 C75 K2 76.3(2) . . ?
C74 C75 K2 86.3(2) . . ?
C76 C75 K2 79.7(2) . 2_777 ?
C74 C75 K2 70.5(2) . 2_777 ?
K2 C75 K2 131.57(12) . 2_777 ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
K2 C75 H75 107.5 . . ?
K2 C75 H75 120.9 2_777 . ?
C75 C76 C74 120.4(4) . 2_777 ?
C75 C76 K2 78.7(2) . . ?
C74 C76 K2 85.0(2) 2_777 . ?
C75 C76 K2 78.1(2) . 2_777 ?
C74 C76 K2 71.7(2) 2_777 2_777 ?
K2 C76 K2 131.95(14) . 2_777 ?
C75 C76 H76 119.8 . . ?
C74 C76 H76 119.8 2_777 . ?
K2 C76 H76 106.5 . . ?
K2 C76 H76 121.6 2_777 . ?
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 . . ?
C79 C78 C77 111.8(11) . . ?
C79 C78 H78A 109.3 . . ?
C77 C78 H78A 109.3 . . ?
C79 C78 H78B 109.3 . . ?
C77 C78 H78B 109.3 . . ?
H78A C78 H78B 107.9 . . ?
C78 C79 C80 109.8(11) . . ?
C78 C79 H79A 109.7 . . ?
C80 C79 H79A 109.7 . . ?
C78 C79 H79B 109.7 . . ?
C80 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
C79 C80 C81 123.0(14) . . ?
C79 C80 H80A 106.6 . . ?
C81 C80 H80A 106.6 . . ?
C79 C80 H80B 106.6 . . ?
C81 C80 H80B 106.6 . . ?
H80A C80 H80B 106.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 O1 C1 C6 -29.2(3) . . . . ?
K1 O1 C1 C6 152.1(2) . . . . ?
K2 O1 C1 C6 -122.4(2) . . . . ?
C13 O1 C1 C2 152.5(2) . . . . ?
K1 O1 C1 C2 -26.2(3) . . . . ?
K2 O1 C1 C2 59.3(2) . . . . ?
C13 O1 C1 K2 93.24(19) . . . . ?
K1 O1 C1 K2 -85.48(12) . . . . ?
C20 N1 C2 C3 -23.9(4) . . . . ?
K1 N1 C2 C3 -151.0(3) . . . . ?
K2 N1 C2 C3 127.2(3) . . . . ?
C20 N1 C2 C1 157.1(2) . . . . ?
K1 N1 C2 C1 29.9(3) . . . . ?
K2 N1 C2 C1 -51.9(3) . . . . ?
C20 N1 C2 K2 -151.1(3) . . . . ?
K1 N1 C2 K2 81.81(12) . . . . ?
C6 C1 C2 N1 177.7(3) . . . . ?
O1 C1 C2 N1 -4.1(4) . . . . ?
K2 C1 C2 N1 45.2(2) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
O1 C1 C2 C3 176.7(3) . . . . ?
K2 C1 C2 C3 -134.0(3) . . . . ?
C6 C1 C2 K2 132.5(3) . . . . ?
O1 C1 C2 K2 -49.30(19) . . . . ?
N1 C2 C3 C4 -178.7(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
K2 C2 C3 C4 -94.2(4) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C2 C3 C4 C14 -176.2(4) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C14 C4 C5 C6 175.8(4) . . . . ?
O1 C1 C6 C5 -176.9(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
K2 C1 C6 C5 107.7(3) . . . . ?
O1 C1 C6 C7 -1.3(4) . . . . ?
C2 C1 C6 C7 176.8(3) . . . . ?
K2 C1 C6 C7 -76.6(3) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C4 C5 C6 C7 -175.1(3) . . . . ?
C1 C6 C7 C8 29.9(4) . . . . ?
C5 C6 C7 C8 -154.8(3) . . . . ?
C1 C6 C7 C17 153.3(3) . . . . ?
C5 C6 C7 C17 -31.4(5) . . . . ?
C1 C6 C7 C16 -86.7(3) . . . . ?
C5 C6 C7 C16 88.7(4) . . . . ?
C17 C7 C8 C13 -153.9(3) . . . . ?
C6 C7 C8 C13 -30.9(4) . . . . ?
C16 C7 C8 C13 86.0(3) . . . . ?
C17 C7 C8 C9 31.9(4) . . . . ?
C6 C7 C8 C9 155.0(3) . . . . ?
C16 C7 C8 C9 -88.1(4) . . . . ?
C13 C8 C9 C10 -1.6(5) . . . . ?
C7 C8 C9 C10 172.6(3) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C8 C9 C10 C18 -175.3(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C18 C10 C11 C12 176.3(3) . . . . ?
C44 N2 C12 C11 27.8(4) . . . . ?
K1 N2 C12 C11 153.8(2) . . . . ?
K2 N2 C12 C11 -125.1(3) . . . . ?
C44 N2 C12 C13 -153.4(2) . . . . ?
K1 N2 C12 C13 -27.5(3) . . . . ?
K2 N2 C12 C13 53.6(2) . . . . ?
C44 N2 C12 K2 153.0(2) . . . . ?
K1 N2 C12 K2 -81.06(12) . . . . ?
C10 C11 C12 N2 178.6(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C10 C11 C12 K2 93.6(4) . . . . ?
C9 C8 C13 O1 177.8(3) . . . . ?
C7 C8 C13 O1 3.3(4) . . . . ?
C9 C8 C13 C12 1.3(4) . . . . ?
C7 C8 C13 C12 -173.2(3) . . . . ?
C9 C8 C13 K2 -103.8(3) . . . . ?
C7 C8 C13 K2 81.7(3) . . . . ?
C1 O1 C13 C8 28.1(3) . . . . ?
K1 O1 C13 C8 -153.1(2) . . . . ?
K2 O1 C13 C8 123.2(2) . . . . ?
C1 O1 C13 C12 -155.0(2) . . . . ?
K1 O1 C13 C12 23.8(3) . . . . ?
K2 O1 C13 C12 -59.9(2) . . . . ?
C1 O1 C13 K2 -95.03(19) . . . . ?
K1 O1 C13 K2 83.68(12) . . . . ?
N2 C12 C13 C8 -179.3(3) . . . . ?
C11 C12 C13 C8 -0.4(4) . . . . ?
K2 C12 C13 C8 -131.6(3) . . . . ?
N2 C12 C13 O1 4.0(4) . . . . ?
C11 C12 C13 O1 -177.1(2) . . . . ?
K2 C12 C13 O1 51.62(18) . . . . ?
N2 C12 C13 K2 -47.6(2) . . . . ?
C11 C12 C13 K2 131.2(2) . . . . ?
C5 C4 C14 C15 32.5(8) . . . . ?
C3 C4 C14 C15 -150.4(6) . . . . ?
C9 C10 C18 C19 67.2(5) . . . . ?
C11 C10 C18 C19 -109.3(4) . . . . ?
C2 N1 C20 C21 -70.0(3) . . . . ?
K1 N1 C20 C21 61.7(3) . . . . ?
K2 N1 C20 C21 156.2(2) . . . . ?
C2 N1 C20 C25 116.0(3) . . . . ?
K1 N1 C20 C25 -112.3(2) . . . . ?
K2 N1 C20 C25 -17.8(4) . . . . ?
C2 N1 C20 K1 -131.7(3) . . . . ?
K2 N1 C20 K1 94.5(2) . . . . ?
C25 C20 C21 C22 2.3(4) . . . . ?
N1 C20 C21 C22 -171.8(3) . . . . ?
K1 C20 C21 C22 -129.0(3) . . . . ?
C25 C20 C21 C26 -176.8(3) . . . . ?
N1 C20 C21 C26 9.1(4) . . . . ?
K1 C20 C21 C26 52.0(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C26 C21 C22 C23 179.6(3) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C21 C22 C23 C32 177.9(3) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C32 C23 C24 C25 -180.0(3) . . . . ?
C23 C24 C25 C20 3.6(4) . . . . ?
C23 C24 C25 C38 -175.1(3) . . . . ?
C21 C20 C25 C24 -4.3(4) . . . . ?
N1 C20 C25 C24 169.9(2) . . . . ?
K1 C20 C25 C24 109.5(3) . . . . ?
C21 C20 C25 C38 174.5(2) . . . . ?
N1 C20 C25 C38 -11.4(4) . . . . ?
K1 C20 C25 C38 -71.8(3) . . . . ?
C22 C21 C26 C27 58.6(4) . . . . ?
C20 C21 C26 C27 -122.3(3) . . . . ?
C22 C21 C26 C31 -66.7(4) . . . . ?
C20 C21 C26 C31 112.4(3) . . . . ?
C21 C26 C27 C28 179.3(3) . . . . ?
C31 C26 C27 C28 -54.7(3) . . . . ?
C26 C27 C28 C29 55.0(4) . . . . ?
C27 C28 C29 C30 -55.2(4) . . . . ?
C28 C29 C30 C31 55.9(4) . . . . ?
C29 C30 C31 C26 -56.0(4) . . . . ?
C21 C26 C31 C30 -178.3(3) . . . . ?
C27 C26 C31 C30 54.9(4) . . . . ?
C24 C23 C32 C37 -31.2(5) . . . . ?
C22 C23 C32 C37 149.7(3) . . . . ?
C24 C23 C32 C33 95.3(4) . . . . ?
C22 C23 C32 C33 -83.8(4) . . . . ?
C23 C32 C33 C34 176.4(3) . . . . ?
C37 C32 C33 C34 -54.6(5) . . . . ?
C32 C33 C34 C35 52.8(5) . . . . ?
C33 C34 C35 C36 -53.5(6) . . . . ?
C34 C35 C36 C37 55.7(6) . . . . ?
C23 C32 C37 C36 -175.8(3) . . . . ?
C33 C32 C37 C36 57.3(4) . . . . ?
C35 C36 C37 C32 -58.1(5) . . . . ?
C24 C25 C38 C43 -86.1(3) . . . . ?
C20 C25 C38 C43 95.1(3) . . . . ?
C24 C25 C38 C39 38.4(4) . . . . ?
C20 C25 C38 C39 -140.3(3) . . . . ?
C25 C38 C39 C40 178.1(3) . . . . ?
C43 C38 C39 C40 -55.4(4) . . . . ?
C38 C39 C40 C41 56.8(4) . . . . ?
C39 C40 C41 C42 -56.6(4) . . . . ?
C40 C41 C42 C43 56.1(4) . . . . ?
C40 C41 C42 K2 -30.9(5) . . . . ?
C25 C38 C43 C42 -177.7(2) . . . . ?
C39 C38 C43 C42 55.3(3) . . . . ?
C25 C38 C43 K2 -97.5(2) . . . . ?
C39 C38 C43 K2 135.6(2) . . . . ?
C41 C42 C43 C38 -56.4(3) . . . . ?
K2 C42 C43 C38 82.8(2) . . . . ?
C41 C42 C43 K2 -139.1(3) . . . . ?
C12 N2 C44 C45 -124.7(3) . . . . ?
K1 N2 C44 C45 104.6(2) . . . . ?
K2 N2 C44 C45 7.4(4) . . . . ?
C12 N2 C44 C49 61.2(3) . . . . ?
K1 N2 C44 C49 -69.5(3) . . . . ?
K2 N2 C44 C49 -166.7(2) . . . . ?
C12 N2 C44 K1 130.7(3) . . . . ?
K2 N2 C44 K1 -97.2(3) . . . . ?
N2 C44 C45 C46 -178.6(3) . . . . ?
C49 C44 C45 C46 -4.3(4) . . . . ?
K1 C44 C45 C46 -119.2(2) . . . . ?
N2 C44 C45 C50 0.0(4) . . . . ?
C49 C44 C45 C50 174.2(3) . . . . ?
K1 C44 C45 C50 59.3(3) . . . . ?
C44 C45 C46 C47 0.6(5) . . . . ?
C50 C45 C46 C47 -177.9(3) . . . . ?
C45 C46 C47 C48 2.6(5) . . . . ?
C45 C46 C47 C56 179.6(3) . . . . ?
C46 C47 C48 C49 -2.1(4) . . . . ?
C56 C47 C48 C49 -179.0(3) . . . . ?
C47 C48 C49 C44 -1.6(4) . . . . ?
C47 C48 C49 C62 174.2(3) . . . . ?
N2 C44 C49 C48 179.1(2) . . . . ?
C45 C44 C49 C48 4.8(4) . . . . ?
K1 C44 C49 C48 132.4(2) . . . . ?
N2 C44 C49 C62 3.3(4) . . . . ?
C45 C44 C49 C62 -171.0(2) . . . . ?
K1 C44 C49 C62 -43.4(3) . . . . ?
C46 C45 C50 C55 -104.6(3) . . . . ?
C44 C45 C50 C55 76.8(3) . . . . ?
C46 C45 C50 C51 21.1(4) . . . . ?
C44 C45 C50 C51 -157.4(3) . . . . ?
C45 C50 C51 C52 175.2(3) . . . . ?
C55 C50 C51 C52 -57.9(4) . . . . ?
C50 C51 C52 C53 58.8(4) . . . . ?
C51 C52 C53 C54 -56.7(4) . . . . ?
C52 C53 C54 C55 54.5(4) . . . . ?
C53 C54 C55 C50 -53.9(4) . . . . ?
C45 C50 C55 C54 -176.5(2) . . . . ?
C51 C50 C55 C54 55.4(3) . . . . ?
C46 C47 C56 C57 135.2(3) . . . . ?
C48 C47 C56 C57 -48.0(4) . . . . ?
C46 C47 C56 C61 -98.8(4) . . . . ?
C48 C47 C56 C61 78.0(4) . . . . ?
C61 C56 C57 C58 53.6(4) . . . . ?
C47 C56 C57 C58 179.8(3) . . . . ?
C56 C57 C58 C59 -55.3(5) . . . . ?
C57 C58 C59 C60 55.9(5) . . . . ?
C58 C59 C60 C61 -55.5(5) . . . . ?
C57 C56 C61 C60 -53.4(5) . . . . ?
C47 C56 C61 C60 179.1(4) . . . . ?
C59 C60 C61 C56 54.9(6) . . . . ?
C48 C49 C62 C63 67.3(3) . . . . ?
C44 C49 C62 C63 -116.9(3) . . . . ?
C48 C49 C62 C67 -57.8(3) . . . . ?
C44 C49 C62 C67 118.0(3) . . . . ?
C49 C62 C63 C64 176.8(3) . . . . ?
C67 C62 C63 C64 -57.6(3) . . . . ?
C62 C63 C64 C65 59.2(4) . . . . ?
C63 C64 C65 C66 -57.7(4) . . . . ?
C64 C65 C66 C67 54.8(4) . . . . ?
C65 C66 C67 C62 -53.8(4) . . . . ?
C49 C62 C67 C66 -177.2(3) . . . . ?
C63 C62 C67 C66 55.5(3) . . . . ?
C73 C68 C69 C70 0.1(4) . . . . ?
K1 C68 C69 C70 -69.6(2) . . . . ?
C73 C68 C69 C69 179.5(3) . . . 2_666 ?
K1 C68 C69 C69 109.8(3) . . . 2_666 ?
C73 C68 C69 K1 69.7(3) . . . . ?
C68 C69 C70 C71 -0.5(4) . . . . ?
C69 C69 C70 C71 -179.9(3) 2_666 . . . ?
K1 C69 C70 C71 -67.7(3) . . . . ?
C68 C69 C70 K1 67.2(2) . . . . ?
C69 C69 C70 K1 -112.2(3) 2_666 . . . ?
C69 C70 C71 C72 0.4(5) . . . . ?
K1 C70 C71 C72 -66.0(3) . . . . ?
C69 C70 C71 K1 66.4(3) . . . . ?
C70 C71 C72 C73 0.1(5) . . . . ?
K1 C71 C72 C73 -66.3(3) . . . . ?
C70 C71 C72 K1 66.3(3) . . . . ?
C71 C72 C73 C68 -0.5(5) . . . . ?
K1 C72 C73 C68 -69.1(3) . . . . ?
C71 C72 C73 K1 68.6(3) . . . . ?
C69 C68 C73 C72 0.4(5) . . . . ?
K1 C68 C73 C72 71.0(3) . . . . ?
C69 C68 C73 K1 -70.6(3) . . . . ?
C76 C74 C75 C76 -0.1(6) 2_777 . . . ?
K2 C74 C75 C76 64.9(3) 2_777 . . . ?
K2 C74 C75 C76 -71.9(3) . . . . ?
C76 C74 C75 K2 71.8(3) 2_777 . . . ?
K2 C74 C75 K2 136.77(10) 2_777 . . . ?
C76 C74 C75 K2 -65.0(3) 2_777 . . 2_777 ?
K2 C74 C75 K2 -136.77(10) . . . 2_777 ?
C74 C75 C76 C74 0.1(6) . . . 2_777 ?
K2 C75 C76 C74 -77.4(3) . . . 2_777 ?
K2 C75 C76 C74 60.3(3) 2_777 . . 2_777 ?
C74 C75 C76 K2 77.5(3) . . . . ?
K2 C75 C76 K2 137.61(9) 2_777 . . . ?
C74 C75 C76 K2 -60.2(3) . . . 2_777 ?
K2 C75 C76 K2 -137.61(9) . . . 2_777 ?
C77 C78 C79 C80 -179.0(13) . . . . ?
C78 C79 C80 C81 -77(2) . . . . ?

_refine_diff_density_max         1.564
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.102



# start Validation Reply Form
_vrf_PLAT910_Cj1548              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 21 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# 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_cj1547
_audit_block_doi                 10.5517/ccdc.csd.cc2czz8m
_database_code_depnum_ccdc_archive 'CCDC 2204511'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-dcqc3 2022
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-08-31 deposited with the CCDC.	2022-10-13 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            'C139 H192 Ca2 K2 N6 O2'
_chemical_formula_weight         2137.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.8905(2)
_cell_length_b                   18.3068(3)
_cell_length_c                   22.6963(3)
_cell_angle_alpha                78.4640(10)
_cell_angle_beta                 70.1870(10)
_cell_angle_gamma                70.0280(10)
_cell_volume                     6177.23(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13739
_cell_measurement_theta_min      3.2100
_cell_measurement_theta_max      42.3690

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             2324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.802
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126316
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.047
_diffrn_reflns_theta_max         80.283
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26441
_reflns_number_gt                21418
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0905P)²+6.4685P] 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_number_reflns         26441
_refine_ls_number_parameters     1683
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2029
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.050
_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
Ca1 Ca 0.14168(4) 0.37932(3) 0.23397(3) 0.04067(14) Uani 1 1 d . . . . .
Ca2 Ca 0.38544(4) 0.17886(3) 0.21679(4) 0.05453(18) Uani 1 1 d . . . . .
K1 K 0.14535(5) 0.14873(4) 0.26144(3) 0.04840(16) Uani 1 1 d . . . . .
K2 K 0.33854(4) 0.37801(4) 0.29784(3) 0.05031(16) Uani 1 1 d . . . . .
O1 O 0.04286(11) 0.49664(9) 0.19941(8) 0.0284(3) Uani 1 1 d . . . . .
O2 O 0.52033(13) 0.08447(11) 0.16612(10) 0.0439(4) Uani 1 1 d . . . . .
N1 N 0.08855(14) 0.47580(12) 0.30421(10) 0.0332(4) Uani 1 1 d . . . . .
N2 N 0.07420(15) 0.35279(11) 0.16923(11) 0.0369(5) Uani 1 1 d . . . . .
N3 N 0.39192(16) 0.05134(15) 0.26348(14) 0.0558(7) Uani 1 1 d . . . . .
N4 N 0.49869(15) 0.23625(13) 0.16607(12) 0.0425(5) Uani 1 1 d . . . . .
N5 N 0.23514(16) 0.25149(13) 0.24345(12) 0.0431(5) Uani 1 1 d . . . . .
N6 N 0.27590(15) 0.29564(14) 0.24809(11) 0.0432(5) Uani 1 1 d . . . . .
C1 C 0.01882(15) 0.54004(14) 0.29722(11) 0.0311(5) Uani 1 1 d . . . . .
C2 C -0.03189(17) 0.59555(17) 0.34094(12) 0.0404(6) Uani 1 1 d . . . . .
H2 H -0.020270 0.587833 0.380221 0.048 Uiso 1 1 calc R U . . .
C3 C -0.09818(19) 0.66108(18) 0.32889(13) 0.0458(7) Uani 1 1 d . . . . .
C4 C -0.11544(17) 0.67330(16) 0.27150(13) 0.0393(6) Uani 1 1 d . . . . .
H4 H -0.159932 0.718645 0.262730 0.047 Uiso 1 1 calc R U . . .
C5 C -0.06820(15) 0.61975(13) 0.22638(11) 0.0301(5) Uani 1 1 d . . . . .
C6 C -0.00555(15) 0.55392(13) 0.24167(11) 0.0278(4) Uani 1 1 d . . . . .
C7 C 0.00042(15) 0.49097(13) 0.15746(11) 0.0275(4) Uani 1 1 d . . . . .
C8 C 0.02068(16) 0.41497(13) 0.14110(11) 0.0293(5) Uani 1 1 d . . . . .
C9 C -0.01908(16) 0.40915(13) 0.09751(12) 0.0310(5) Uani 1 1 d . . . . .
H9 H -0.005374 0.359702 0.083164 0.037 Uiso 1 1 calc R U . . .
C10 C -0.07783(16) 0.47334(13) 0.07463(11) 0.0293(5) Uani 1 1 d . . . . .
C11 C -0.09821(16) 0.54588(13) 0.09534(11) 0.0300(5) Uani 1 1 d . . . . .
H11 H -0.139904 0.589380 0.081117 0.036 Uiso 1 1 calc R U . . .
C12 C -0.05830(15) 0.55586(13) 0.13678(11) 0.0277(4) Uani 1 1 d . . . . .
C13 C -0.07484(16) 0.63437(13) 0.15945(11) 0.0311(5) Uani 1 1 d . . . . .
C14 C -0.1484(2) 0.7209(2) 0.37648(16) 0.0688(11) Uani 1 1 d . . . . .
H14A H -0.211375 0.723031 0.390966 0.083 Uiso 1 1 calc R U . . .
H14B H -0.125748 0.703800 0.413460 0.083 Uiso 1 1 calc R U . . .
C15 C -0.1412(4) 0.8018(3) 0.3508(3) 0.115(2) Uani 1 1 d . . . . .
H15A H -0.079056 0.800149 0.335885 0.172 Uiso 1 1 calc R U . . .
H15B H -0.173168 0.837156 0.383976 0.172 Uiso 1 1 calc R U . . .
H15C H -0.166808 0.820479 0.315686 0.172 Uiso 1 1 calc R U . . .
C16 C -0.11837(18) 0.46378(15) 0.02770(12) 0.0351(5) Uani 1 1 d . . . . .
H16A H -0.072808 0.456683 -0.013624 0.042 Uiso 1 1 calc R U . . .
H16B H -0.165770 0.512432 0.022803 0.042 Uiso 1 1 calc R U . . .
C17 C -0.1566(2) 0.39546(17) 0.04576(14) 0.0439(6) Uani 1 1 d . . . . .
H17A H -0.109848 0.346698 0.049344 0.066 Uiso 1 1 calc R U . . .
H17B H -0.181881 0.393292 0.013357 0.066 Uiso 1 1 calc R U . . .
H17C H -0.202771 0.402400 0.086212 0.066 Uiso 1 1 calc R U . . .
C18 C -0.1639(2) 0.69155(16) 0.15535(14) 0.0457(7) Uani 1 1 d . . . . .
H18A H -0.165451 0.699974 0.111691 0.069 Uiso 1 1 calc R U . . .
H18B H -0.171826 0.741401 0.169599 0.069 Uiso 1 1 calc R U . . .
H18C H -0.211334 0.669852 0.182150 0.069 Uiso 1 1 calc R U . . .
C19 C -0.0011(2) 0.66965(16) 0.11765(13) 0.0453(7) Uani 1 1 d . . . . .
H19A H 0.056272 0.633039 0.119326 0.068 Uiso 1 1 calc R U . . .
H19B H -0.009066 0.718890 0.132882 0.068 Uiso 1 1 calc R U . . .
H19C H -0.003538 0.679457 0.074152 0.068 Uiso 1 1 calc R U . . .
C20 C 0.12981(16) 0.47618(16) 0.34890(12) 0.0354(5) Uani 1 1 d . . . . .
C21 C 0.17934(17) 0.52836(18) 0.34007(13) 0.0422(6) Uani 1 1 d . . . . .
C22 C 0.2308(2) 0.5174(2) 0.38026(16) 0.0590(9) Uani 1 1 d . . . . .
H22 H 0.264344 0.552158 0.374003 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2345(2) 0.4574(3) 0.42906(17) 0.0721(12) Uani 1 1 d . . . . .
C24 C 0.1805(2) 0.4113(2) 0.43914(15) 0.0615(10) Uani 1 1 d . . . . .
H24 H 0.179880 0.371670 0.473287 0.074 Uiso 1 1 calc R U . . .
C25 C 0.12676(19) 0.42026(18) 0.40151(13) 0.0442(6) Uani 1 1 d . . . . .
C26 C 0.1779(2) 0.59538(18) 0.28891(15) 0.0474(7) Uani 1 1 d . . . . .
H26 H 0.141773 0.590626 0.263681 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2687(3) 0.5932(3) 0.24374(19) 0.0722(11) Uani 1 1 d . . . . .
H27A H 0.306328 0.598562 0.266941 0.087 Uiso 1 1 calc R U . . .
H27B H 0.296660 0.542208 0.225776 0.087 Uiso 1 1 calc R U . . .
C28 C 0.2623(3) 0.6586(3) 0.1908(2) 0.0864(14) Uani 1 1 d . . . . .
H28A H 0.322254 0.657358 0.163066 0.104 Uiso 1 1 calc R U . . .
H28B H 0.229247 0.650437 0.165314 0.104 Uiso 1 1 calc R U . . .
C29 C 0.2167(4) 0.7372(3) 0.2161(3) 0.111(2) Uani 1 1 d . . . . .
H29A H 0.209707 0.778053 0.180739 0.133 Uiso 1 1 calc R U . . .
H29B H 0.253613 0.748268 0.236993 0.133 Uiso 1 1 calc R U . . .
C30 C 0.1265(4) 0.7405(3) 0.2629(2) 0.0994(18) Uani 1 1 d . . . . .
H30A H 0.100422 0.791286 0.281119 0.119 Uiso 1 1 calc R U . . .
H30B H 0.086937 0.736298 0.240823 0.119 Uiso 1 1 calc R U . . .
C31 C 0.1337(3) 0.6750(2) 0.31508(19) 0.0735(11) Uani 1 1 d . . . . .
H31A H 0.074055 0.676741 0.343707 0.088 Uiso 1 1 calc R U . . .
H31B H 0.168396 0.682214 0.339744 0.088 Uiso 1 1 calc R U . . .
C32 C 0.2922(7) 0.4669(4) 0.4659(5) 0.074(3) Uani 0.5 1 d . . P A 1
H32 H 0.287325 0.523805 0.456702 0.088 Uiso 0.5 1 calc R U P A 1
C32' C 0.2924(5) 0.4223(6) 0.4754(4) 0.063(2) Uani 0.5 1 d . . P A 2
H32' H 0.293607 0.366511 0.479899 0.075 Uiso 0.5 1 calc R U P A 2
C33 C 0.2419(10) 0.4601(9) 0.5368(9) 0.081(4) Uani 0.5 1 d . . P A 1
H33A H 0.196910 0.510933 0.546848 0.098 Uiso 0.5 1 calc R U P A 1
H33B H 0.210080 0.421056 0.544199 0.098 Uiso 0.5 1 calc R U P A 1
C33' C 0.2709(11) 0.4322(12) 0.5304(9) 0.109(6) Uani 0.5 1 d . . P A 2
H33C H 0.240883 0.392561 0.553811 0.131 Uiso 0.5 1 calc R U P A 2
H33D H 0.225331 0.483556 0.535671 0.131 Uiso 0.5 1 calc R U P A 2
C34 C 0.2963(8) 0.4372(6) 0.5834(5) 0.071(3) Uani 0.5 1 d . . P A 1
H34A H 0.300828 0.382678 0.601919 0.085 Uiso 0.5 1 calc R U P A 1
H34B H 0.267395 0.471762 0.617920 0.085 Uiso 0.5 1 calc R U P A 1
C34' C 0.3365(12) 0.4304(13) 0.5662(9) 0.125(7) Uani 0.5 1 d . U P A 2
H34C H 0.334031 0.484375 0.569317 0.150 Uiso 0.5 1 calc R U P A 2
H34D H 0.319595 0.404747 0.609408 0.150 Uiso 0.5 1 calc R U P A 2
C35 C 0.3902(9) 0.4455(9) 0.5469(6) 0.102(3) Uani 0.5 1 d . U P A 1
H35A H 0.384178 0.501974 0.541434 0.122 Uiso 0.5 1 calc R U P A 1
H35B H 0.427196 0.420781 0.575464 0.122 Uiso 0.5 1 calc R U P A 1
C35' C 0.4228(10) 0.3890(10) 0.5334(7) 0.129(5) Uani 0.5 1 d D U P A 2
H35C H 0.426307 0.332962 0.540281 0.155 Uiso 0.5 1 calc R U P A 2
H35D H 0.463226 0.395035 0.553824 0.155 Uiso 0.5 1 calc R U P A 2
C36 C 0.4355(10) 0.4195(10) 0.4929(8) 0.108(4) Uani 0.5 1 d . U P A 1
H36A H 0.464785 0.362824 0.499208 0.129 Uiso 0.5 1 calc R U P A 1
H36B H 0.482039 0.445586 0.472590 0.129 Uiso 0.5 1 calc R U P A 1
C36' C 0.4589(10) 0.4079(10) 0.4643(7) 0.119(5) Uani 0.5 1 d D U P A 2
H36C H 0.514467 0.366695 0.447886 0.143 Uiso 0.5 1 calc R U P A 2
H36D H 0.472877 0.457896 0.456912 0.143 Uiso 0.5 1 calc R U P A 2
C37 C 0.3776(7) 0.4337(7) 0.4487(5) 0.067(3) Uani 0.5 1 d . U P A 1
H37A H 0.402384 0.465179 0.410419 0.080 Uiso 0.5 1 calc R U P A 1
H37B H 0.387267 0.382177 0.435554 0.080 Uiso 0.5 1 calc R U P A 1
C37' C 0.3952(8) 0.4144(8) 0.4286(6) 0.083(3) Uani 0.5 1 d D U P A 2
H37C H 0.416380 0.367753 0.405367 0.100 Uiso 0.5 1 calc R U P A 2
H37D H 0.394320 0.460741 0.397332 0.100 Uiso 0.5 1 calc R U P A 2
C38 C 0.0595(2) 0.37551(17) 0.41974(13) 0.0477(7) Uani 1 1 d . . . . .
H38 H 0.028617 0.391334 0.386548 0.057 Uiso 1 1 calc R U . . .
C39 C -0.0100(2) 0.39790(18) 0.48134(14) 0.0485(7) Uani 1 1 d . . . . .
H39A H -0.039357 0.454858 0.477690 0.058 Uiso 1 1 calc R U . . .
H39B H 0.018879 0.386058 0.514932 0.058 Uiso 1 1 calc R U . . .
C40 C -0.0794(3) 0.3551(2) 0.50006(17) 0.0617(9) Uani 1 1 d . . . . .
H40A H -0.120113 0.368682 0.542149 0.074 Uiso 1 1 calc R U . . .
H40B H -0.114221 0.372821 0.469725 0.074 Uiso 1 1 calc R U . . .
C41 C -0.0391(3) 0.2680(2) 0.5016(2) 0.0828(13) Uani 1 1 d . . . . .
H41A H -0.085782 0.242910 0.509883 0.099 Uiso 1 1 calc R U . . .
H41B H -0.011543 0.249056 0.536118 0.099 Uiso 1 1 calc R U . . .
C42 C 0.0305(3) 0.2454(2) 0.4388(2) 0.0755(11) Uani 1 1 d . . . . .
H42A H 0.059405 0.188361 0.441846 0.091 Uiso 1 1 calc R U . . .
H42B H 0.001555 0.258637 0.405193 0.091 Uiso 1 1 calc R U . . .
C43 C 0.0996(3) 0.2877(2) 0.42190(19) 0.0693(10) Uani 1 1 d . . . . .
H43A H 0.132772 0.270059 0.453296 0.083 Uiso 1 1 calc R U . . .
H43B H 0.141863 0.273789 0.380311 0.083 Uiso 1 1 calc R U . . .
C44 C 0.0668(2) 0.27933(14) 0.16500(13) 0.0410(6) Uani 1 1 d . . . . .
C45 C 0.1348(2) 0.22635(15) 0.12395(13) 0.0491(8) Uani 1 1 d . . . . .
C46 C 0.1230(3) 0.15560(17) 0.11945(14) 0.0686(12) Uani 1 1 d . . . . .
H46 H 0.168366 0.120897 0.091066 0.082 Uiso 1 1 calc R U . . .
C47 C 0.0491(4) 0.1344(2) 0.15414(16) 0.0798(15) Uani 1 1 d . . . . .
C48 C -0.0157(3) 0.18556(19) 0.19583(16) 0.0627(10) Uani 1 1 d . . . . .
H48 H -0.067009 0.171423 0.220909 0.075 Uiso 1 1 calc R U . . .
C49 C -0.0084(2) 0.25746(16) 0.20245(15) 0.0477(7) Uani 1 1 d . . . . .
C50 C 0.2171(2) 0.24564(16) 0.08311(14) 0.0499(8) Uani 1 1 d . . . . .
H50 H 0.217230 0.293938 0.097238 0.060 Uiso 1 1 calc R U . . .
C51 C 0.3022(3) 0.1820(2) 0.0879(2) 0.0854(15) Uani 1 1 d . . . . .
H51A H 0.301784 0.170317 0.132536 0.102 Uiso 1 1 calc R U . . .
H51B H 0.304729 0.133700 0.073127 0.102 Uiso 1 1 calc R U . . .
C52 C 0.3830(3) 0.2063(3) 0.0495(3) 0.104(2) Uani 1 1 d . . . . .
H52A H 0.382924 0.252381 0.066061 0.125 Uiso 1 1 calc R U . . .
H52B H 0.436514 0.163307 0.052952 0.125 Uiso 1 1 calc R U . . .
C53 C 0.3844(3) 0.2258(3) -0.0183(3) 0.104(2) Uani 1 1 d . . . . .
H53A H 0.393498 0.177520 -0.036323 0.125 Uiso 1 1 calc R U . . .
H53B H 0.434591 0.246415 -0.042005 0.125 Uiso 1 1 calc R U . . .
C54 C 0.2995(3) 0.2857(3) -0.02639(18) 0.0806(13) Uani 1 1 d . . . . .
H54A H 0.296165 0.336844 -0.015885 0.097 Uiso 1 1 calc R U . . .
H54B H 0.300967 0.291658 -0.071050 0.097 Uiso 1 1 calc R U . . .
C55 C 0.2178(2) 0.2639(2) 0.01425(15) 0.0596(9) Uani 1 1 d . . . . .
H55A H 0.215609 0.217713 -0.000822 0.072 Uiso 1 1 calc R U . . .
H55B H 0.164879 0.307594 0.010667 0.072 Uiso 1 1 calc R U . . .
C56 C 0.0579(4) 0.0521(3) 0.1420(2) 0.0280(10) Uani 0.5 1 d . . P B 1
H56 H 0.119091 0.018495 0.123212 0.034 Uiso 0.5 1 calc R U P B 1
C56' C -0.0013(7) 0.0731(4) 0.1484(3) 0.0582(18) Uani 0.5 1 d . . P B 2
H56' H -0.066620 0.095866 0.157442 0.070 Uiso 0.5 1 calc R U P B 2
C57 C -0.0036(7) 0.0125(9) 0.2076(7) 0.047(3) Uani 0.5 1 d . . P B 1
H57A H 0.010590 0.016269 0.245564 0.056 Uiso 0.5 1 calc R U P B 1
H57B H -0.067399 0.037671 0.213359 0.056 Uiso 0.5 1 calc R U P B 1
C57' C 0.0304(7) 0.0041(9) 0.2044(8) 0.044(3) Uani 0.5 1 d . . P B 2
H57C H 0.011248 0.024140 0.245998 0.053 Uiso 0.5 1 calc R U P B 2
H57D H 0.094519 -0.023056 0.192154 0.053 Uiso 0.5 1 calc R U P B 2
C58 C 0.0257(5) -0.0754(4) 0.1924(4) 0.0517(18) Uani 0.5 1 d . . P B 1
H58A H 0.014328 -0.112063 0.230590 0.062 Uiso 0.5 1 calc R U P B 1
H58B H 0.087771 -0.093491 0.166364 0.062 Uiso 0.5 1 calc R U P B 1
C58' C -0.0341(9) -0.0538(5) 0.1999(4) 0.076(3) Uani 0.5 1 d . . P B 2
H58C H -0.035012 -0.096391 0.234543 0.091 Uiso 0.5 1 calc R U P B 2
H58D H -0.095517 -0.021077 0.203368 0.091 Uiso 0.5 1 calc R U P B 2
C59 C -0.0434(7) -0.0580(5) 0.1535(6) 0.063(2) Uani 0.5 1 d . . P B 1
H59A H -0.047415 -0.107711 0.145508 0.075 Uiso 0.5 1 calc R U P B 1
H59B H -0.102638 -0.027842 0.177801 0.075 Uiso 0.5 1 calc R U P B 1
C59' C 0.0042(9) -0.0840(6) 0.1432(6) 0.075(3) Uani 0.5 1 d . . P B 2
H59C H -0.028674 -0.118511 0.140878 0.090 Uiso 0.5 1 calc R U P B 2
H59D H 0.064927 -0.117078 0.141540 0.090 Uiso 0.5 1 calc R U P B 2
C60 C -0.013(2) -0.014(2) 0.0945(13) 0.073(6) Uani 0.5 1 d . . P B 1
H60A H -0.053329 -0.005738 0.068871 0.088 Uiso 0.5 1 calc R U P B 1
H60B H 0.046213 -0.044428 0.071076 0.088 Uiso 0.5 1 calc R U P B 1
C60' C 0.0088(18) -0.0225(17) 0.0824(12) 0.055(3) Uani 0.5 1 d . . P B 2
H60C H 0.049484 -0.049067 0.044732 0.066 Uiso 0.5 1 calc R U P B 2
H60D H -0.050320 0.000567 0.076169 0.066 Uiso 0.5 1 calc R U P B 2
C61 C -0.0100(5) 0.0675(4) 0.1038(3) 0.0389(14) Uani 0.5 1 d . . P B 1
H61A H -0.069057 0.098801 0.127317 0.047 Uiso 0.5 1 calc R U P B 1
H61B H 0.009166 0.096518 0.062491 0.047 Uiso 0.5 1 calc R U P B 1
C61' C 0.0408(8) 0.0406(5) 0.0910(4) 0.065(2) Uani 0.5 1 d . . P B 2
H61C H 0.104638 0.018873 0.086399 0.078 Uiso 0.5 1 calc R U P B 2
H61D H 0.033353 0.082861 0.056673 0.078 Uiso 0.5 1 calc R U P B 2
C62 C -0.0818(2) 0.31025(18) 0.24981(18) 0.0553(8) Uani 1 1 d . . . . .
H62 H -0.056560 0.350371 0.254044 0.066 Uiso 0.5 1 calc R U P C 1
H62' H -0.084469 0.363509 0.227304 0.066 Uiso 0.5 1 calc R U P D 2
C63 C -0.1086(5) 0.2645(3) 0.3215(3) 0.0516(16) Uani 0.5 1 d . . P E 1
H63A H -0.134440 0.224220 0.319670 0.062 Uiso 0.5 1 calc R U P E 1
H63B H -0.053931 0.237169 0.333612 0.062 Uiso 0.5 1 calc R U P E 1
C63' C -0.0584(7) 0.3127(9) 0.2992(5) 0.119(5) Uani 0.5 1 d . . P E 2
H63C H 0.000424 0.320872 0.285663 0.143 Uiso 0.5 1 calc R U P E 2
H63D H -0.056183 0.263302 0.326863 0.143 Uiso 0.5 1 calc R U P E 2
C64 C -0.1724(6) 0.3155(4) 0.3724(3) 0.058(2) Uani 0.5 1 d . . P E 1
H64A H -0.146563 0.354544 0.376773 0.070 Uiso 0.5 1 calc R U P E 1
H64B H -0.184572 0.283309 0.413094 0.070 Uiso 0.5 1 calc R U P E 1
C64' C -0.1303(7) 0.3831(10) 0.3348(7) 0.137(6) Uani 0.5 1 d . . P E 2
H64C H -0.116146 0.389739 0.371908 0.164 Uiso 0.5 1 calc R U P E 2
H64D H -0.135400 0.432260 0.306652 0.164 Uiso 0.5 1 calc R U P E 2
C65 C -0.2595(6) 0.3578(6) 0.3547(5) 0.058(2) Uani 0.5 1 d . . P E 1
H65A H -0.286086 0.318778 0.351392 0.070 Uiso 0.5 1 calc R U P E 1
H65B H -0.302084 0.391557 0.387821 0.070 Uiso 0.5 1 calc R U P E 1
C65' C -0.2175(9) 0.3594(9) 0.3552(6) 0.104(4) Uani 0.5 1 d . . P E 2
H65C H -0.209252 0.306278 0.377501 0.124 Uiso 0.5 1 calc R U P E 2
H65D H -0.266370 0.396709 0.383013 0.124 Uiso 0.5 1 calc R U P E 2
C66 C -0.2397(6) 0.4066(6) 0.2926(5) 0.065(2) Uani 0.5 1 d . . P E 1
H66A H -0.216476 0.447558 0.296848 0.078 Uiso 0.5 1 calc R U P E 1
H66B H -0.294668 0.432722 0.280618 0.078 Uiso 0.5 1 calc R U P E 1
C66' C -0.2360(7) 0.3623(9) 0.2929(8) 0.104(5) Uani 0.5 1 d . . P E 2
H66C H -0.240642 0.415094 0.270355 0.124 Uiso 0.5 1 calc R U P E 2
H66D H -0.292845 0.351805 0.301666 0.124 Uiso 0.5 1 calc R U P E 2
C67 C -0.1722(5) 0.3559(4) 0.2412(3) 0.0505(17) Uani 0.5 1 d . . P E 1
H67A H -0.198691 0.317880 0.235996 0.061 Uiso 0.5 1 calc R U P E 1
H67B H -0.162807 0.389961 0.201273 0.061 Uiso 0.5 1 calc R U P E 1
C67' C -0.1617(6) 0.3013(10) 0.2512(7) 0.117(5) Uani 0.5 1 d . . P E 2
H67C H -0.164491 0.247976 0.269005 0.140 Uiso 0.5 1 calc R U P E 2
H67D H -0.167526 0.310218 0.208194 0.140 Uiso 0.5 1 calc R U P E 2
C71 C 0.47232(18) -0.00524(16) 0.25027(14) 0.0417(6) Uani 1 1 d . . . . .
C72 C 0.49384(19) -0.07799(16) 0.28505(14) 0.0448(6) Uani 1 1 d . . . . .
H72 H 0.450259 -0.090469 0.321394 0.054 Uiso 1 1 calc R U . . .
C73 C 0.5761(2) -0.13203(17) 0.26830(16) 0.0491(7) Uani 1 1 d . . . . .
C74 C 0.6391(2) -0.11642(17) 0.21431(18) 0.0553(8) Uani 1 1 d . . . . .
H74 H 0.694869 -0.154484 0.202028 0.066 Uiso 1 1 calc R U . . .
C75 C 0.6217(2) -0.04476(16) 0.17715(16) 0.0490(7) Uani 1 1 d . . . . .
C76 C 0.54102(19) 0.00969(15) 0.19834(14) 0.0398(6) Uani 1 1 d . . . . .
C77 C 0.59255(19) 0.11118(16) 0.13039(14) 0.0445(6) Uani 1 1 d . . . . .
C78 C 0.57814(18) 0.19200(15) 0.12977(14) 0.0427(6) Uani 1 1 d . . . . .
C79 C 0.6499(2) 0.21929(17) 0.09363(16) 0.0509(7) Uani 1 1 d . . . . .
H79 H 0.643147 0.273500 0.090458 0.061 Uiso 1 1 calc R U . . .
C80 C 0.7303(2) 0.17031(18) 0.06237(18) 0.0596(9) Uani 1 1 d . . . . .
C81 C 0.7416(2) 0.09053(18) 0.06743(19) 0.0665(11) Uani 1 1 d . . . . .
H81 H 0.796899 0.056697 0.046625 0.080 Uiso 1 1 calc R U . . .
C82 C 0.6730(2) 0.05958(17) 0.10247(16) 0.0551(8) Uani 1 1 d . . . . .
C83 C 0.6824(3) -0.02718(19) 0.1121(2) 0.0707(12) Uani 1 1 d . . . . .
C84 C 0.5980(3) -0.2055(2) 0.3121(2) 0.0683(10) Uani 1 1 d . . . . .
H84A H 0.653958 -0.242460 0.289966 0.082 Uiso 1 1 calc R U . . .
H84B H 0.550974 -0.230978 0.323354 0.082 Uiso 1 1 calc R U . . .
C85 C 0.6068(4) -0.1873(3) 0.3726(3) 0.1037(17) Uani 1 1 d . . . . .
H85A H 0.651852 -0.160375 0.361486 0.156 Uiso 1 1 calc R U . . .
H85B H 0.624090 -0.236103 0.398624 0.156 Uiso 1 1 calc R U . . .
H85C H 0.550215 -0.153769 0.396125 0.156 Uiso 1 1 calc R U . . .
C86 C 0.8046(2) 0.2039(2) 0.0224(2) 0.0738(12) Uani 1 1 d . . . . .
H86A H 0.807570 0.243164 0.045274 0.089 Uiso 1 1 calc R U . . .
H86B H 0.861218 0.161537 0.015947 0.089 Uiso 1 1 calc R U . . .
C87 C 0.7930(4) 0.2405(4) -0.0390(3) 0.113(2) Uani 1 1 d . . . . .
H87A H 0.791495 0.201466 -0.062211 0.169 Uiso 1 1 calc R U . . .
H87B H 0.842262 0.261310 -0.062923 0.169 Uiso 1 1 calc R U . . .
H87C H 0.737570 0.283025 -0.032829 0.169 Uiso 1 1 calc R U . . .
C88 C 0.7777(3) -0.0774(2) 0.1032(3) 0.132(3) Uani 1 1 d . . . . .
H88A H 0.813549 -0.065376 0.060542 0.197 Uiso 1 1 calc R U . . .
H88B H 0.780590 -0.132699 0.109366 0.197 Uiso 1 1 calc R U . . .
H88C H 0.800271 -0.066498 0.133927 0.197 Uiso 1 1 calc R U . . .
C89 C 0.6468(5) -0.0449(3) 0.0641(2) 0.135(3) Uani 1 1 d . . . . .
H89A H 0.587066 -0.009817 0.067543 0.203 Uiso 1 1 calc R U . . .
H89B H 0.645369 -0.099185 0.072702 0.203 Uiso 1 1 calc R U . . .
H89C H 0.685253 -0.037110 0.021459 0.203 Uiso 1 1 calc R U . . .
C90 C 0.31832(18) 0.02588(17) 0.29948(15) 0.0486(7) Uani 1 1 d . . . . .
C91 C 0.28385(19) -0.01578(15) 0.27320(15) 0.0502(8) Uani 1 1 d . . . . .
C92 C 0.20225(19) -0.02893(15) 0.30612(14) 0.0449(7) Uani 1 1 d . . . . .
H92 H 0.180214 -0.057104 0.287689 0.054 Uiso 1 1 calc R U . . .
C93 C 0.15257(18) -0.00228(17) 0.36462(13) 0.0428(6) Uani 1 1 d . . . . .
C94 C 0.1912(2) 0.0329(2) 0.39134(15) 0.0571(8) Uani 1 1 d . . . . .
H94 H 0.160102 0.049422 0.432258 0.068 Uiso 1 1 calc R U . . .
C95 C 0.2732(2) 0.0455(2) 0.36151(16) 0.0605(9) Uani 1 1 d . . . . .
C96 C 0.3329(2) -0.04709(18) 0.20977(18) 0.0627(10) Uani 1 1 d . . . . .
H96 H 0.382576 -0.023856 0.189709 0.075 Uiso 1 1 calc R U . . .
C97 C 0.3722(2) -0.1347(2) 0.2151(2) 0.0718(11) Uani 1 1 d . . . . .
H97A H 0.324406 -0.159368 0.234677 0.086 Uiso 1 1 calc R U . . .
H97B H 0.410907 -0.149846 0.242714 0.086 Uiso 1 1 calc R U . . .
C98 C 0.4252(3) -0.1641(3) 0.1512(3) 0.0966(17) Uani 1 1 d . . . . .
H98A H 0.446892 -0.221839 0.156226 0.116 Uiso 1 1 calc R U . . .
H98B H 0.477193 -0.144419 0.134138 0.116 Uiso 1 1 calc R U . . .
C99 C 0.3721(3) -0.1387(3) 0.1043(2) 0.0853(14) Uani 1 1 d . . . . .
H99A H 0.411619 -0.153955 0.062309 0.102 Uiso 1 1 calc R U . . .
H99B H 0.326568 -0.166099 0.117298 0.102 Uiso 1 1 calc R U . . .
C100 C 0.3290(4) -0.0536(3) 0.0999(2) 0.1024(18) Uani 1 1 d . . . . .
H10A H 0.288992 -0.040614 0.073426 0.123 Uiso 1 1 calc R U . . .
H10B H 0.374290 -0.026325 0.079375 0.123 Uiso 1 1 calc R U . . .
C101 C 0.2761(3) -0.0252(3) 0.16510(19) 0.0974(18) Uani 1 1 d . . . . .
H10C H 0.250504 0.032214 0.160571 0.117 Uiso 1 1 calc R U . . .
H10D H 0.226883 -0.048382 0.183578 0.117 Uiso 1 1 calc R U . . .
C102 C 0.06034(18) -0.00857(18) 0.39693(13) 0.0446(6) Uani 1 1 d . . . . .
H102 H 0.050573 -0.011756 0.443248 0.054 Uiso 1 1 calc R U . . .
C103 C 0.0435(2) -0.07952(19) 0.38482(17) 0.0572(8) Uani 1 1 d . . . . .
H10E H 0.085683 -0.127349 0.398150 0.069 Uiso 1 1 calc R U . . .
H10F H 0.053644 -0.078787 0.339136 0.069 Uiso 1 1 calc R U . . .
C104 C -0.0507(2) -0.0819(2) 0.42025(17) 0.0620(9) Uani 1 1 d . . . . .
H10G H -0.059753 -0.128144 0.410304 0.074 Uiso 1 1 calc R U . . .
H10H H -0.059716 -0.086623 0.466118 0.074 Uiso 1 1 calc R U . . .
C105 C -0.1172(2) -0.0085(2) 0.40203(17) 0.0596(8) Uani 1 1 d . . . . .
H10I H -0.111620 -0.006163 0.356892 0.072 Uiso 1 1 calc R U . . .
H10J H -0.177530 -0.010058 0.426710 0.072 Uiso 1 1 calc R U . . .
C106 C -0.1024(2) 0.0629(2) 0.4140(2) 0.0667(10) Uani 1 1 d . . . . .
H10K H -0.114457 0.063244 0.459831 0.080 Uiso 1 1 calc R U . . .
H10L H -0.144061 0.110116 0.399447 0.080 Uiso 1 1 calc R U . . .
C107 C -0.00789(19) 0.06496(19) 0.38003(17) 0.0514(7) Uani 1 1 d . . . . .
H10M H 0.001560 0.071068 0.334038 0.062 Uiso 1 1 calc R U . . .
H10N H 0.000479 0.110913 0.391078 0.062 Uiso 1 1 calc R U . . .
C108 C 0.3290(4) 0.0562(4) 0.3928(3) 0.0429(16) Uani 0.5 1 d . . P F 1
H108 H 0.386299 0.058751 0.361218 0.052 Uiso 0.5 1 calc R U P F 1
C109 C 0.3468(5) -0.0076(5) 0.4459(4) 0.0482(17) Uani 0.5 1 d . . P F 1
H10O H 0.379025 -0.058553 0.428281 0.058 Uiso 0.5 1 calc R U P F 1
H10P H 0.290216 -0.011605 0.476520 0.058 Uiso 0.5 1 calc R U P F 1
C110 C 0.4017(6) 0.0113(6) 0.4795(4) 0.063(2) Uani 0.5 1 d . . P F 1
H11A H 0.459383 0.013244 0.449293 0.076 Uiso 0.5 1 calc R U P F 1
H11B H 0.412740 -0.030149 0.513716 0.076 Uiso 0.5 1 calc R U P F 1
C111 C 0.3513(14) 0.0920(15) 0.5075(9) 0.088(6) Uani 0.5 1 d . . P F 1
H11C H 0.296070 0.088540 0.540325 0.105 Uiso 0.5 1 calc R U P F 1
H11D H 0.388136 0.105034 0.527260 0.105 Uiso 0.5 1 calc R U P F 1
C112 C 0.3306(5) 0.1537(6) 0.4576(5) 0.067(2) Uani 0.5 1 d . . P F 1
H11E H 0.386491 0.160547 0.427781 0.081 Uiso 0.5 1 calc R U P F 1
H11F H 0.296717 0.203385 0.476963 0.081 Uiso 0.5 1 calc R U P F 1
C113 C 0.2780(4) 0.1385(5) 0.4207(4) 0.0562(19) Uani 0.5 1 d . . P F 1
H11G H 0.271088 0.180410 0.386095 0.067 Uiso 0.5 1 calc R U P F 1
H11H H 0.218644 0.138332 0.448771 0.067 Uiso 0.5 1 calc R U P F 1
C114 C 0.50299(18) 0.30426(15) 0.18365(14) 0.0402(6) Uani 1 1 d . . . . .
C115 C 0.46262(19) 0.37917(16) 0.15836(13) 0.0415(6) Uani 1 1 d . . . . .
C116 C 0.4717(2) 0.44459(16) 0.17526(14) 0.0461(7) Uani 1 1 d . . . . .
H116 H 0.445607 0.494731 0.157098 0.055 Uiso 1 1 calc R U . . .
C117 C 0.5173(2) 0.43957(18) 0.21748(15) 0.0508(7) Uani 1 1 d . . . . .
C118 C 0.5526(2) 0.3655(2) 0.24448(16) 0.0529(7) Uani 1 1 d . . . . .
H118 H 0.581371 0.360677 0.275125 0.064 Uiso 1 1 calc R U . . .
C119 C 0.5476(2) 0.29785(18) 0.22836(16) 0.0488(7) Uani 1 1 d . . . . .
C120 C 0.4158(2) 0.38866(17) 0.10989(14) 0.0458(6) Uani 1 1 d . . . . .
H120 H 0.403861 0.338231 0.111764 0.055 Uiso 1 1 calc R U . . .
C121 C 0.4757(2) 0.4038(2) 0.04375(15) 0.0531(8) Uani 1 1 d . . . . .
H12A H 0.492236 0.451317 0.041745 0.064 Uiso 1 1 calc R U . . .
H12B H 0.530409 0.359366 0.035504 0.064 Uiso 1 1 calc R U . . .
C122 C 0.4316(2) 0.4141(2) -0.00695(16) 0.0605(9) Uani 1 1 d . . . . .
H12C H 0.470580 0.428494 -0.048176 0.073 Uiso 1 1 calc R U . . .
H12D H 0.423225 0.363959 -0.009329 0.073 Uiso 1 1 calc R U . . .
C123 C 0.3430(2) 0.4767(2) 0.00615(17) 0.0634(9) Uani 1 1 d . . . . .
H12E H 0.314345 0.478706 -0.025874 0.076 Uiso 1 1 calc R U . . .
H12F H 0.352151 0.528188 0.002814 0.076 Uiso 1 1 calc R U . . .
C124 C 0.2827(2) 0.4607(2) 0.07159(17) 0.0601(8) Uani 1 1 d . . . . .
H12G H 0.226977 0.504035 0.079758 0.072 Uiso 1 1 calc R U . . .
H12H H 0.268348 0.411995 0.073666 0.072 Uiso 1 1 calc R U . . .
C125 C 0.3275(2) 0.4529(2) 0.12145(15) 0.0526(7) Uani 1 1 d . . . . .
H12I H 0.288274 0.440904 0.163362 0.063 Uiso 1 1 calc R U . . .
H12J H 0.337198 0.503193 0.121550 0.063 Uiso 1 1 calc R U . . .
C126 C 0.5241(6) 0.5184(6) 0.2206(4) 0.0371(18) Uani 0.5 1 d . . P G 1
H126 H 0.479720 0.561029 0.203443 0.045 Uiso 0.5 1 calc R U P G 1
C127 C 0.618(2) 0.5211(18) 0.1842(13) 0.061(6) Uani 0.5 1 d . . P G 1
H12K H 0.659377 0.479813 0.203855 0.073 Uiso 0.5 1 calc R U P G 1
H12L H 0.631160 0.508803 0.140667 0.073 Uiso 0.5 1 calc R U P G 1
C128 C 0.6333(9) 0.5985(8) 0.1815(5) 0.070(3) Uani 0.5 1 d . . P G 1
H12M H 0.591177 0.641862 0.163741 0.084 Uiso 0.5 1 calc R U P G 1
H12N H 0.694210 0.597581 0.156079 0.084 Uiso 0.5 1 calc R U P G 1
C129 C 0.6167(7) 0.6066(7) 0.2562(5) 0.091(3) Uani 0.5 1 d . U P G 1
H12O H 0.664568 0.566298 0.270725 0.109 Uiso 0.5 1 calc R U P G 1
H12P H 0.620198 0.658291 0.259924 0.109 Uiso 0.5 1 calc R U P G 1
C130 C 0.5283(8) 0.5976(8) 0.2994(5) 0.099(4) Uani 0.5 1 d . . P G 1
H13A H 0.527040 0.595433 0.343644 0.118 Uiso 0.5 1 calc R U P G 1
H13B H 0.480737 0.644369 0.291219 0.118 Uiso 0.5 1 calc R U P G 1
C131 C 0.5103(4) 0.5276(4) 0.2913(3) 0.0505(16) Uani 0.5 1 d . . P G 1
H13C H 0.448742 0.529904 0.315921 0.061 Uiso 0.5 1 calc R U P G 1
H13D H 0.549545 0.480805 0.308604 0.061 Uiso 0.5 1 calc R U P G 1
C132 C 0.5813(8) 0.2151(10) 0.2641(7) 0.054(3) Uani 0.5 1 d . . P H 1
H132 H 0.568522 0.172997 0.250056 0.065 Uiso 0.5 1 calc R U P H 1
C133 C 0.5524(7) 0.2147(6) 0.3311(4) 0.079(3) Uani 0.5 1 d . . P H 1
H1 H 0.487178 0.231614 0.346335 0.095 Uiso 0.5 1 calc R U P H 1
H3 H 0.573787 0.251669 0.343574 0.095 Uiso 0.5 1 calc R U P H 1
C134 C 0.5886(8) 0.1315(7) 0.3609(6) 0.095(3) Uani 0.5 1 d . U P H 1
H5 H 0.573900 0.092642 0.345136 0.114 Uiso 0.5 1 calc R U P H 1
H6 H 0.565002 0.128294 0.407378 0.114 Uiso 0.5 1 calc R U P H 1
C135 C 0.691(2) 0.1186(19) 0.3389(16) 0.242(16) Uani 0.5 1 d . U P H 1
H13E H 0.702564 0.157924 0.356648 0.290 Uiso 0.5 1 calc R U P H 1
H13F H 0.719592 0.066571 0.357482 0.290 Uiso 0.5 1 calc R U P H 1
C136 C 0.7256(10) 0.1223(10) 0.2850(8) 0.081(4) Uani 0.5 1 d . . P H 1
H13G H 0.721906 0.078977 0.267032 0.097 Uiso 0.5 1 calc R U P H 1
H13H H 0.788659 0.116782 0.276984 0.097 Uiso 0.5 1 calc R U P H 1
C137 C 0.684(2) 0.1972(19) 0.2545(14) 0.101(9) Uani 0.5 1 d . . P H 1
H13I H 0.714448 0.198593 0.208840 0.121 Uiso 0.5 1 calc R U P H 1
H13J H 0.691780 0.239600 0.270798 0.121 Uiso 0.5 1 calc R U P H 1
C154 C 0.3020(6) -0.2341(5) 0.3915(5) 0.207(5) Uani 1 1 d D . . . .
H15D H 0.248221 -0.209236 0.377871 0.248 Uiso 1 1 calc R U . . .
H15E H 0.353411 -0.227147 0.356062 0.248 Uiso 1 1 calc R U . . .
C153 C 0.2944(7) -0.1935(6) 0.4532(7) 0.258(8) Uani 1 1 d D . . . .
H15F H 0.285388 -0.136650 0.442956 0.309 Uiso 1 1 calc R U . . .
H15G H 0.244465 -0.202052 0.489443 0.309 Uiso 1 1 calc R U . . .
C151 C 0.3607(10) -0.2056(8) 0.5273(6) 0.269(7) Uani 1 1 d D . . . .
H15H H 0.413987 -0.228756 0.540854 0.404 Uiso 1 1 calc R U . . .
H15I H 0.345678 -0.148530 0.523564 0.404 Uiso 1 1 calc R U . . .
H15J H 0.311837 -0.222140 0.558377 0.404 Uiso 1 1 calc R U . . .
C152 C 0.3760(8) -0.2310(7) 0.4673(6) 0.376(16) Uani 1 1 d D . . . .
H15K H 0.424700 -0.214321 0.434972 0.451 Uiso 1 1 calc R U . . .
H15L H 0.390616 -0.288460 0.470035 0.451 Uiso 1 1 calc R U . . .
C155 C 0.3118(5) -0.3144(5) 0.4096(5) 0.181(4) Uani 1 1 d D . . . .
H15M H 0.316390 -0.339698 0.373881 0.272 Uiso 1 1 calc R U . . .
H15N H 0.365239 -0.338538 0.422875 0.272 Uiso 1 1 calc R U . . .
H15O H 0.260435 -0.320693 0.444603 0.272 Uiso 1 1 calc R U . . .
C208 C 0.2955(8) 0.0942(7) 0.4065(4) 0.060(2) Uani 0.5 1 d . . P F 2
H208 H 0.237422 0.114602 0.438243 0.072 Uiso 0.5 1 calc R U P F 2
C209 C 0.3483(7) 0.0309(6) 0.4437(5) 0.061(2) Uani 0.5 1 d . . P F 2
H20A H 0.405374 0.003404 0.414951 0.073 Uiso 0.5 1 calc R U P F 2
H20B H 0.315949 -0.007683 0.465164 0.073 Uiso 0.5 1 calc R U P F 2
C210 C 0.3653(13) 0.0672(12) 0.4938(7) 0.078(6) Uani 0.5 1 d . . P F 2
H21A H 0.309854 0.082089 0.528421 0.094 Uiso 0.5 1 calc R U P F 2
H21B H 0.409497 0.026933 0.511907 0.094 Uiso 0.5 1 calc R U P F 2
C211 C 0.3965(8) 0.1360(7) 0.4683(6) 0.101(3) Uani 0.5 1 d . . P F 2
H21C H 0.397794 0.159581 0.503513 0.121 Uiso 0.5 1 calc R U P F 2
H21D H 0.457583 0.119100 0.440348 0.121 Uiso 0.5 1 calc R U P F 2
C212 C 0.3418(6) 0.1956(6) 0.4330(5) 0.072(2) Uani 0.5 1 d . . P F 2
H21E H 0.370024 0.237432 0.413712 0.087 Uiso 0.5 1 calc R U P F 2
H21F H 0.283682 0.219135 0.462561 0.087 Uiso 0.5 1 calc R U P F 2
C213 C 0.3279(6) 0.1638(5) 0.3818(4) 0.070(2) Uani 0.5 1 d . . P F 2
H21G H 0.284629 0.205022 0.363475 0.084 Uiso 0.5 1 calc R U P F 2
H21H H 0.384232 0.149314 0.347910 0.084 Uiso 0.5 1 calc R U P F 2
C226 C 0.5464(7) 0.5038(6) 0.2351(5) 0.0412(19) Uani 0.5 1 d . . P G 2
H226 H 0.564104 0.483980 0.274544 0.049 Uiso 0.5 1 calc R U P G 2
C227 C 0.6275(19) 0.5145(17) 0.1811(13) 0.053(5) Uani 0.5 1 d . . P G 2
H22A H 0.612658 0.530984 0.140869 0.064 Uiso 0.5 1 calc R U P G 2
H22B H 0.676049 0.464782 0.176663 0.064 Uiso 0.5 1 calc R U P G 2
C228 C 0.6557(8) 0.5784(7) 0.1979(6) 0.063(3) Uani 0.5 1 d . U P G 2
H22C H 0.668109 0.561965 0.238995 0.076 Uiso 0.5 1 calc R U P G 2
H22D H 0.710434 0.584286 0.165707 0.076 Uiso 0.5 1 calc R U P G 2
C229 C 0.5863(7) 0.6538(7) 0.2013(6) 0.096(3) Uani 0.5 1 d . . P G 2
H22E H 0.566912 0.667819 0.162847 0.115 Uiso 0.5 1 calc R U P G 2
H22F H 0.607614 0.695745 0.206056 0.115 Uiso 0.5 1 calc R U P G 2
C230 C 0.5092(7) 0.6414(6) 0.2605(7) 0.099(4) Uani 0.5 1 d . . P G 2
H23A H 0.460820 0.690825 0.268444 0.119 Uiso 0.5 1 calc R U P G 2
H23B H 0.530212 0.622484 0.298166 0.119 Uiso 0.5 1 calc R U P G 2
C231 C 0.4772(6) 0.5787(5) 0.2447(5) 0.081(2) Uani 0.5 1 d . . P G 2
H23C H 0.425533 0.570863 0.279574 0.098 Uiso 0.5 1 calc R U P G 2
H23D H 0.458310 0.598138 0.206157 0.098 Uiso 0.5 1 calc R U P G 2
C232 C 0.6021(9) 0.2204(9) 0.2503(7) 0.045(2) Uani 0.5 1 d . . P H 2
H232 H 0.601053 0.189272 0.219175 0.054 Uiso 0.5 1 calc R U P H 2
C233 C 0.5458(10) 0.1826(9) 0.3103(7) 0.116(4) Uani 0.5 1 d . U P H 2
H7 H 0.489445 0.186962 0.303509 0.140 Uiso 0.5 1 calc R U P H 2
H8 H 0.531757 0.212861 0.346056 0.140 Uiso 0.5 1 calc R U P H 2
C234 C 0.5914(8) 0.0932(8) 0.3294(7) 0.112(4) Uani 0.5 1 d . U P H 2
H10 H 0.555181 0.075194 0.370435 0.134 Uiso 0.5 1 calc R U P H 2
H12 H 0.597906 0.060355 0.297317 0.134 Uiso 0.5 1 calc R U P H 2
C235 C 0.6828(7) 0.0872(7) 0.3336(5) 0.087(3) Uani 0.5 1 d . U P H 2
H23E H 0.712922 0.033649 0.348708 0.104 Uiso 0.5 1 calc R U P H 2
H23F H 0.678277 0.124522 0.361583 0.104 Uiso 0.5 1 calc R U P H 2
C236 C 0.7356(12) 0.1113(9) 0.2568(9) 0.097(6) Uani 0.5 1 d . . P H 2
H23G H 0.798786 0.101324 0.251848 0.117 Uiso 0.5 1 calc R U P H 2
H23H H 0.731132 0.077779 0.229507 0.117 Uiso 0.5 1 calc R U P H 2
C237 C 0.6923(19) 0.2041(14) 0.2343(14) 0.084(5) Uani 0.5 1 d . . P H 2
H23I H 0.707221 0.237970 0.255271 0.101 Uiso 0.5 1 calc R U P H 2
H23J H 0.716745 0.214312 0.188278 0.101 Uiso 0.5 1 calc R U P H 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
Ca1 N2 2.344(2) . ?
Ca1 N6 2.348(2) . ?
Ca1 N5 2.349(2) . ?
Ca1 N1 2.354(2) . ?
Ca1 O1 2.4039(16) . ?
Ca1 K2 4.0444(8) . ?
Ca1 K1 4.1241(8) . ?
Ca2 N4 2.342(2) . ?
Ca2 N3 2.345(2) . ?
Ca2 N6 2.348(2) . ?
Ca2 N5 2.357(2) . ?
Ca2 O2 2.414(2) . ?
Ca2 C71 3.231(3) . ?
Ca2 K1 4.0367(9) . ?
Ca2 K2 4.1261(10) . ?
K1 N5 2.688(3) . ?
K1 C92 3.120(3) . ?
K1 C91 3.147(3) . ?
K1 C44 3.159(2) . ?
K1 C45 3.197(3) . ?
K1 C49 3.203(3) . ?
K1 C93 3.243(3) . ?
K1 C90 3.284(3) . ?
K1 C48 3.341(4) . ?
K1 C46 3.343(3) . ?
K1 C94 3.422(3) . ?
K1 C47 3.446(4) . ?
K2 N6 2.692(3) . ?
K2 C22 3.123(3) . ?
K2 C115 3.150(3) . ?
K2 C21 3.159(3) . ?
K2 C114 3.196(3) . ?
K2 C23 3.242(3) . ?
K2 C116 3.250(3) . ?
K2 C119 3.274(3) . ?
K2 C20 3.277(3) . ?
K2 C118 3.342(3) . ?
K2 C117 3.388(3) . ?
K2 C24 3.413(4) . ?
O1 C6 1.405(3) . ?
O1 C7 1.409(3) . ?
O2 C77 1.401(3) . ?
O2 C76 1.406(3) . ?
N1 C1 1.379(3) . ?
N1 C20 1.414(3) . ?
N2 C8 1.385(3) . ?
N2 C44 1.417(3) . ?
N3 C71 1.376(4) . ?
N3 C90 1.409(4) . ?
N4 C78 1.382(4) . ?
N4 C114 1.412(4) . ?
N5 N6 1.265(3) . ?
C1 C6 1.406(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.388(4) . ?
C3 C4 1.389(4) . ?
C3 C14 1.518(4) . ?
C4 C5 1.400(3) . ?
C5 C6 1.379(3) . ?
C5 C13 1.525(3) . ?
C7 C12 1.379(3) . ?
C7 C8 1.409(3) . ?
C8 C9 1.408(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.390(3) . ?
C10 C16 1.511(3) . ?
C11 C12 1.398(3) . ?
C12 C13 1.527(3) . ?
C13 C18 1.532(3) . ?
C13 C19 1.540(4) . ?
C14 C15 1.508(7) . ?
C16 C17 1.522(4) . ?
C20 C25 1.408(4) . ?
C20 C21 1.417(4) . ?
C21 C22 1.404(4) . ?
C21 C26 1.511(5) . ?
C22 C23 1.396(6) . ?
C23 C24 1.379(6) . ?
C23 C32 1.552(7) . ?
C23 C32' 1.573(8) . ?
C24 C25 1.396(4) . ?
C25 C38 1.521(5) . ?
C26 C27 1.522(5) . ?
C26 C31 1.528(5) . ?
C27 C28 1.522(7) . ?
C28 C29 1.505(7) . ?
C29 C30 1.523(7) . ?
C30 C31 1.512(7) . ?
C32 C37 1.309(14) . ?
C32 C33 1.55(2) . ?
C32' C33' 1.207(19) . ?
C32' C37' 1.674(15) . ?
C33 C34 1.535(15) . ?
C33' C34' 1.57(2) . ?
C34 C35 1.566(19) . ?
C34' C35' 1.41(2) . ?
C35 C36 1.289(19) . ?
C35' C36' 1.493(15) . ?
C36 C37 1.556(17) . ?
C36' C37' 1.515(14) . ?
C38 C39 1.513(4) . ?
C38 C43 1.514(4) . ?
C39 C40 1.524(5) . ?
C40 C41 1.503(5) . ?
C41 C42 1.533(6) . ?
C42 C43 1.517(6) . ?
C44 C49 1.406(5) . ?
C44 C45 1.415(4) . ?
C45 C46 1.404(4) . ?
C45 C50 1.499(5) . ?
C46 C47 1.368(6) . ?
C47 C48 1.386(6) . ?
C47 C56 1.533(5) . ?
C47 C56' 1.669(8) . ?
C48 C49 1.404(4) . ?
C49 C62 1.523(5) . ?
C50 C55 1.528(4) . ?
C50 C51 1.532(5) . ?
C51 C52 1.506(8) . ?
C52 C53 1.503(8) . ?
C53 C54 1.522(7) . ?
C54 C55 1.509(6) . ?
C56 C61 1.582(8) . ?
C56 C57 1.690(15) . ?
C56' C61' 1.398(11) . ?
C56' C57' 1.690(18) . ?
C57 C58 1.586(17) . ?
C57' C58' 1.798(16) . ?
C58 C59 1.606(14) . ?
C58' C59' 1.363(15) . ?
C59 C60 1.45(3) . ?
C59' C60' 1.59(3) . ?
C60 C61 1.57(3) . ?
C60' C61' 1.50(3) . ?
C62 C63' 1.321(10) . ?
C62 C67' 1.404(9) . ?
C62 C67 1.527(7) . ?
C62 C63 1.664(7) . ?
C63 C64 1.506(9) . ?
C63' C64' 1.571(14) . ?
C64 C65 1.557(11) . ?
C64' C65' 1.569(19) . ?
C65 C66 1.510(13) . ?
C65' C66' 1.54(2) . ?
C66 C67 1.527(13) . ?
C66' C67' 1.541(13) . ?
C71 C76 1.404(4) . ?
C71 C72 1.404(4) . ?
C72 C73 1.381(4) . ?
C73 C74 1.378(5) . ?
C73 C84 1.519(5) . ?
C74 C75 1.407(4) . ?
C75 C76 1.379(4) . ?
C75 C83 1.532(5) . ?
C77 C82 1.385(4) . ?
C77 C78 1.413(4) . ?
C78 C79 1.403(4) . ?
C79 C80 1.386(4) . ?
C80 C81 1.393(4) . ?
C80 C86 1.519(5) . ?
C81 C82 1.392(4) . ?
C82 C83 1.519(4) . ?
C83 C88 1.523(6) . ?
C83 C89 1.541(8) . ?
C84 C85 1.542(7) . ?
C86 C87 1.467(7) . ?
C90 C95 1.407(5) . ?
C90 C91 1.413(5) . ?
C91 C92 1.404(4) . ?
C91 C96 1.512(5) . ?
C92 C93 1.389(4) . ?
C93 C94 1.386(5) . ?
C93 C102 1.514(4) . ?
C94 C95 1.396(5) . ?
C95 C108 1.438(8) . ?
C95 C208 1.683(10) . ?
C96 C97 1.509(4) . ?
C96 C101 1.530(7) . ?
C97 C98 1.517(6) . ?
C98 C99 1.523(8) . ?
C99 C100 1.475(7) . ?
C100 C101 1.534(6) . ?
C102 C103 1.514(5) . ?
C102 C107 1.524(4) . ?
C103 C104 1.532(4) . ?
C104 C105 1.515(5) . ?
C105 C106 1.502(5) . ?
C106 C107 1.530(5) . ?
C108 C109 1.534(10) . ?
C108 C113 1.594(9) . ?
C109 C110 1.538(12) . ?
C110 C111 1.57(2) . ?
C111 C112 1.47(3) . ?
C112 C113 1.527(12) . ?
C114 C115 1.409(4) . ?
C114 C119 1.422(4) . ?
C115 C116 1.398(4) . ?
C115 C120 1.512(4) . ?
C116 C117 1.391(5) . ?
C117 C118 1.391(5) . ?
C117 C126 1.504(11) . ?
C117 C226 1.582(10) . ?
C118 C119 1.395(4) . ?
C119 C232 1.497(18) . ?
C119 C132 1.585(16) . ?
C120 C125 1.528(4) . ?
C120 C121 1.533(4) . ?
C121 C122 1.520(5) . ?
C122 C123 1.518(5) . ?
C123 C124 1.528(5) . ?
C124 C125 1.521(5) . ?
C126 C127 1.53(3) . ?
C126 C131 1.576(10) . ?
C127 C128 1.51(3) . ?
C128 C129 1.652(14) . ?
C129 C130 1.526(14) . ?
C130 C131 1.473(12) . ?
C132 C133 1.431(18) . ?
C132 C137 1.59(4) . ?
C133 C134 1.544(13) . ?
C134 C135 1.58(3) . ?
C135 C136 1.16(3) . ?
C136 C137 1.47(3) . ?
C154 C155 1.412(10) . ?
C154 C153 1.660(12) . ?
C153 C152 1.429(12) . ?
C151 C152 1.438(12) . ?
C208 C213 1.491(11) . ?
C208 C209 1.506(12) . ?
C209 C210 1.573(18) . ?
C210 C211 1.47(2) . ?
C211 C212 1.467(15) . ?
C212 C213 1.513(11) . ?
C226 C231 1.465(13) . ?
C226 C227 1.54(3) . ?
C227 C228 1.56(3) . ?
C228 C229 1.470(16) . ?
C229 C230 1.564(15) . ?
C230 C231 1.568(13) . ?
C232 C237 1.38(3) . ?
C232 C233 1.561(16) . ?
C233 C234 1.593(18) . ?
C234 C235 1.543(17) . ?
C235 C236 1.71(2) . ?
C236 C237 1.65(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
N2 Ca1 N6 122.10(8) . . ?
N2 Ca1 N5 95.55(8) . . ?
N6 Ca1 N5 31.26(8) . . ?
N2 Ca1 N1 130.18(8) . . ?
N6 Ca1 N1 107.26(8) . . ?
N5 Ca1 N1 128.20(8) . . ?
N2 Ca1 O1 68.86(6) . . ?
N6 Ca1 O1 157.00(8) . . ?
N5 Ca1 O1 163.64(7) . . ?
N1 Ca1 O1 68.00(6) . . ?
N2 Ca1 K2 158.19(6) . . ?
N6 Ca1 K2 39.66(6) . . ?
N5 Ca1 K2 69.77(6) . . ?
N1 Ca1 K2 70.62(5) . . ?
O1 Ca1 K2 123.48(4) . . ?
N2 Ca1 K1 68.10(5) . . ?
N6 Ca1 K1 68.62(6) . . ?
N5 Ca1 K1 37.86(6) . . ?
N1 Ca1 K1 131.78(6) . . ?
O1 Ca1 K1 132.09(4) . . ?
K2 Ca1 K1 104.149(18) . . ?
N4 Ca2 N3 130.20(9) . . ?
N4 Ca2 N6 95.62(9) . . ?
N3 Ca2 N6 128.16(9) . . ?
N4 Ca2 N5 122.86(8) . . ?
N3 Ca2 N5 106.36(9) . . ?
N6 Ca2 N5 31.21(8) . . ?
N4 Ca2 O2 68.45(7) . . ?
N3 Ca2 O2 67.90(8) . . ?
N6 Ca2 O2 163.62(8) . . ?
N5 Ca2 O2 158.75(8) . . ?
N4 Ca2 C71 108.71(8) . . ?
N3 Ca2 C71 22.05(8) . . ?
N6 Ca2 C71 148.31(8) . . ?
N5 Ca2 C71 128.27(8) . . ?
O2 Ca2 C71 46.89(7) . . ?
N4 Ca2 K1 157.60(6) . . ?
N3 Ca2 K1 70.75(7) . . ?
N6 Ca2 K1 70.43(7) . . ?
N5 Ca2 K1 39.78(6) . . ?
O2 Ca2 K1 123.28(5) . . ?
C71 Ca2 K1 91.04(5) . . ?
N4 Ca2 K2 69.75(6) . . ?
N3 Ca2 K2 129.71(9) . . ?
N6 Ca2 K2 37.90(6) . . ?
N5 Ca2 K2 68.04(6) . . ?
O2 Ca2 K2 131.96(5) . . ?
C71 Ca2 K2 134.15(6) . . ?
K1 Ca2 K2 104.25(2) . . ?
N5 K1 C92 127.50(8) . . ?
N5 K1 C91 104.54(8) . . ?
C92 K1 C91 25.89(7) . . ?
N5 K1 C44 77.73(7) . . ?
C92 K1 C44 147.07(8) . . ?
C91 K1 C44 143.82(8) . . ?
N5 K1 C45 80.43(8) . . ?
C92 K1 C45 127.36(8) . . ?
C91 K1 C45 118.15(8) . . ?
C44 K1 C45 25.72(8) . . ?
N5 K1 C49 98.55(7) . . ?
C92 K1 C49 133.21(8) . . ?
C91 K1 C49 148.01(9) . . ?
C44 K1 C49 25.52(8) . . ?
C45 K1 C49 44.57(9) . . ?
N5 K1 C93 125.25(8) . . ?
C92 K1 C93 25.12(7) . . ?
C91 K1 C93 45.03(7) . . ?
C44 K1 C93 156.02(8) . . ?
C45 K1 C93 149.26(8) . . ?
C49 K1 C93 131.36(8) . . ?
N5 K1 C90 82.79(7) . . ?
C92 K1 C90 44.71(8) . . ?
C91 K1 C90 25.27(9) . . ?
C44 K1 C90 149.06(8) . . ?
C45 K1 C90 127.22(9) . . ?
C49 K1 C90 170.66(9) . . ?
C93 K1 C90 51.92(7) . . ?
N5 K1 C48 121.19(7) . . ?
C92 K1 C48 108.97(8) . . ?
C91 K1 C48 124.46(9) . . ?
C44 K1 C48 43.66(7) . . ?
C45 K1 C48 50.08(9) . . ?
C49 K1 C48 24.66(7) . . ?
C93 K1 C48 112.63(8) . . ?
C90 K1 C48 149.68(9) . . ?
N5 K1 C46 103.02(9) . . ?
C92 K1 C46 104.64(8) . . ?
C91 K1 C46 102.49(9) . . ?
C44 K1 C46 43.77(7) . . ?
C45 K1 C46 24.66(7) . . ?
C49 K1 C46 50.09(9) . . ?
C93 K1 C46 124.70(8) . . ?
C90 K1 C46 120.57(10) . . ?
C48 K1 C46 41.25(11) . . ?
N5 K1 C94 102.10(8) . . ?
C92 K1 C94 41.87(9) . . ?
C91 K1 C94 49.38(9) . . ?
C44 K1 C94 166.68(9) . . ?
C45 K1 C94 167.53(9) . . ?
C49 K1 C94 144.97(9) . . ?
C93 K1 C94 23.80(8) . . ?
C90 K1 C94 42.25(8) . . ?
C48 K1 C94 133.41(8) . . ?
C46 K1 C94 146.46(8) . . ?
N5 K1 C47 123.16(8) . . ?
C92 K1 C47 96.84(9) . . ?
C91 K1 C47 105.11(10) . . ?
C44 K1 C47 50.63(7) . . ?
C45 K1 C47 42.80(8) . . ?
C49 K1 C47 43.01(9) . . ?
C93 K1 C47 109.99(8) . . ?
C90 K1 C47 128.94(10) . . ?
C48 K1 C47 23.51(11) . . ?
C46 K1 C47 23.19(11) . . ?
C94 K1 C47 133.78(8) . . ?
N6 K2 C22 127.62(8) . . ?
N6 K2 C115 79.67(8) . . ?
C22 K2 C115 129.04(10) . . ?
N6 K2 C21 105.15(7) . . ?
C22 K2 C21 25.83(7) . . ?
C115 K2 C21 119.06(8) . . ?
N6 K2 C114 76.33(7) . . ?
C22 K2 C114 149.02(9) . . ?
C115 K2 C114 25.65(7) . . ?
C21 K2 C114 144.70(8) . . ?
N6 K2 C23 124.45(9) . . ?
C22 K2 C23 25.26(11) . . ?
C115 K2 C23 151.33(11) . . ?
C21 K2 C23 45.11(9) . . ?
C114 K2 C23 157.67(8) . . ?
N6 K2 C116 103.05(8) . . ?
C22 K2 C116 106.06(9) . . ?
C115 K2 C116 25.18(7) . . ?
C21 K2 C116 103.50(8) . . ?
C114 K2 C116 44.11(7) . . ?
C23 K2 C116 126.30(11) . . ?
N6 K2 C119 96.58(8) . . ?
C22 K2 C119 135.35(8) . . ?
C115 K2 C119 44.54(8) . . ?
C21 K2 C119 149.85(8) . . ?
C114 K2 C119 25.35(8) . . ?
C23 K2 C119 132.94(8) . . ?
C116 K2 C119 50.38(8) . . ?
N6 K2 C20 83.12(7) . . ?
C22 K2 C20 44.53(7) . . ?
C115 K2 C20 127.51(7) . . ?
C21 K2 C20 25.36(7) . . ?
C114 K2 C20 148.70(7) . . ?
C23 K2 C20 51.67(7) . . ?
C116 K2 C20 121.48(7) . . ?
C119 K2 C20 171.64(8) . . ?
N6 K2 C118 119.45(8) . . ?
C22 K2 C118 111.37(8) . . ?
C115 K2 C118 50.69(8) . . ?
C21 K2 C118 126.90(8) . . ?
C114 K2 C118 43.58(8) . . ?
C23 K2 C118 114.42(9) . . ?
C116 K2 C118 42.15(8) . . ?
C119 K2 C118 24.32(8) . . ?
C20 K2 C118 152.22(8) . . ?
N6 K2 C117 123.25(8) . . ?
C22 K2 C117 98.54(9) . . ?
C115 K2 C117 43.84(8) . . ?
C21 K2 C117 106.87(8) . . ?
C114 K2 C117 51.05(7) . . ?
C23 K2 C117 111.36(10) . . ?
C116 K2 C117 24.08(8) . . ?
C119 K2 C117 43.01(7) . . ?
C20 K2 C117 130.87(8) . . ?
C118 K2 C117 23.84(8) . . ?
N6 K2 C24 101.27(9) . . ?
C22 K2 C24 42.14(10) . . ?
C115 K2 C24 168.84(8) . . ?
C21 K2 C24 49.84(8) . . ?
C114 K2 C24 165.46(8) . . ?
C23 K2 C24 23.74(10) . . ?
C116 K2 C24 148.15(9) . . ?
C119 K2 C24 145.17(8) . . ?
C20 K2 C24 42.37(7) . . ?
C118 K2 C24 134.40(8) . . ?
C117 K2 C24 135.06(9) . . ?
C6 O1 C7 115.51(17) . . ?
C6 O1 Ca1 118.08(13) . . ?
C7 O1 Ca1 118.02(12) . . ?
C77 O2 C76 115.5(2) . . ?
C77 O2 Ca2 118.11(16) . . ?
C76 O2 Ca2 116.98(16) . . ?
C1 N1 C20 117.5(2) . . ?
C1 N1 Ca1 118.34(15) . . ?
C20 N1 Ca1 123.78(15) . . ?
C8 N2 C44 113.53(19) . . ?
C8 N2 Ca1 118.46(14) . . ?
C44 N2 Ca1 126.70(15) . . ?
C71 N3 C90 116.5(2) . . ?
C71 N3 Ca2 118.18(18) . . ?
C90 N3 Ca2 125.00(18) . . ?
C78 N4 C114 114.1(2) . . ?
C78 N4 Ca2 119.06(17) . . ?
C114 N4 Ca2 124.11(18) . . ?
N6 N5 Ca1 74.30(14) . . ?
N6 N5 Ca2 74.02(15) . . ?
Ca1 N5 Ca2 141.45(12) . . ?
N6 N5 K1 166.99(19) . . ?
Ca1 N5 K1 109.71(9) . . ?
Ca2 N5 K1 106.10(9) . . ?
N5 N6 Ca1 74.44(14) . . ?
N5 N6 Ca2 74.77(15) . . ?
Ca1 N6 Ca2 142.17(11) . . ?
N5 N6 K2 161.3(2) . . ?
Ca1 N6 K2 106.52(9) . . ?
Ca2 N6 K2 109.71(9) . . ?
N1 C1 C6 118.9(2) . . ?
N1 C1 C2 126.1(2) . . ?
C6 C1 C2 115.0(2) . . ?
C3 C2 C1 122.6(2) . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 C14 120.5(3) . . ?
C4 C3 C14 120.1(3) . . ?
C3 C4 C5 120.9(2) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 C13 118.4(2) . . ?
C4 C5 C13 123.7(2) . . ?
C5 C6 O1 120.8(2) . . ?
C5 C6 C1 124.5(2) . . ?
O1 C6 C1 114.7(2) . . ?
C12 C7 O1 120.86(19) . . ?
C12 C7 C8 124.3(2) . . ?
O1 C7 C8 114.82(19) . . ?
N2 C8 C9 125.3(2) . . ?
N2 C8 C7 119.5(2) . . ?
C9 C8 C7 115.2(2) . . ?
C10 C9 C8 122.4(2) . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 C16 120.7(2) . . ?
C9 C10 C16 120.1(2) . . ?
C10 C11 C12 121.0(2) . . ?
C7 C12 C11 117.8(2) . . ?
C7 C12 C13 118.4(2) . . ?
C11 C12 C13 123.8(2) . . ?
C5 C13 C12 108.30(18) . . ?
C5 C13 C18 111.8(2) . . ?
C12 C13 C18 111.7(2) . . ?
C5 C13 C19 107.6(2) . . ?
C12 C13 C19 108.4(2) . . ?
C18 C13 C19 108.8(2) . . ?
C15 C14 C3 113.4(3) . . ?
C10 C16 C17 114.3(2) . . ?
C25 C20 N1 119.6(2) . . ?
C25 C20 C21 118.7(2) . . ?
N1 C20 C21 121.6(2) . . ?
C25 C20 K2 85.91(16) . . ?
N1 C20 K2 107.87(15) . . ?
C21 C20 K2 72.65(15) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C26 119.4(3) . . ?
C20 C21 C26 121.8(2) . . ?
C22 C21 K2 75.66(17) . . ?
C20 C21 K2 81.99(15) . . ?
C26 C21 K2 112.51(17) . . ?
C23 C22 C21 122.6(3) . . ?
C23 C22 K2 82.1(2) . . ?
C21 C22 K2 78.51(17) . . ?
C24 C23 C22 116.9(3) . . ?
C24 C23 C32 134.3(5) . . ?
C22 C23 C32 108.1(5) . . ?
C24 C23 C32' 107.3(5) . . ?
C22 C23 C32' 135.5(5) . . ?
C24 C23 K2 85.1(2) . . ?
C22 C23 K2 72.60(18) . . ?
C32 C23 K2 116.5(4) . . ?
C32' C23 K2 108.7(3) . . ?
C23 C24 C25 123.1(3) . . ?
C23 C24 K2 71.2(2) . . ?
C25 C24 K2 80.72(18) . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 C38 120.9(3) . . ?
C20 C25 C38 119.5(2) . . ?
C24 C25 K2 75.90(19) . . ?
C20 C25 K2 70.24(15) . . ?
C38 C25 K2 129.70(18) . . ?
C21 C26 C27 113.3(3) . . ?
C21 C26 C31 112.6(3) . . ?
C27 C26 C31 109.5(3) . . ?
C28 C27 C26 110.8(4) . . ?
C29 C28 C27 111.4(4) . . ?
C28 C29 C30 111.6(4) . . ?
C31 C30 C29 110.8(5) . . ?
C30 C31 C26 111.4(3) . . ?
C37 C32 C33 118.0(8) . . ?
C37 C32 C23 120.1(8) . . ?
C33 C32 C23 107.6(9) . . ?
C33' C32' C23 127.0(8) . . ?
C33' C32' C37' 121.9(11) . . ?
C23 C32' C37' 103.5(6) . . ?
C34 C33 C32 117.3(12) . . ?
C32' C33' C34' 124.3(16) . . ?
C33 C34 C35 108.2(11) . . ?
C35' C34' C33' 109.3(15) . . ?
C36 C35 C34 123.3(11) . . ?
C34' C35' C36' 120.4(15) . . ?
C35 C36 C37 112.3(12) . . ?
C35' C36' C37' 112.4(12) . . ?
C32 C37 C36 122.8(10) . . ?
C36' C37' C32' 113.0(10) . . ?
C39 C38 C43 110.2(3) . . ?
C39 C38 C25 111.6(2) . . ?
C43 C38 C25 114.0(3) . . ?
C38 C39 C40 112.7(3) . . ?
C41 C40 C39 112.2(3) . . ?
C40 C41 C42 110.6(3) . . ?
C43 C42 C41 111.2(3) . . ?
C38 C43 C42 112.3(3) . . ?
C49 C44 C45 118.7(2) . . ?
C49 C44 N2 120.2(3) . . ?
C45 C44 N2 121.1(3) . . ?
C49 C44 K1 79.01(15) . . ?
C45 C44 K1 78.66(14) . . ?
N2 C44 K1 111.68(14) . . ?
C46 C45 C44 119.1(3) . . ?
C46 C45 C50 119.3(3) . . ?
C44 C45 C50 121.5(2) . . ?
C46 C45 K1 83.50(16) . . ?
C44 C45 K1 75.62(14) . . ?
C50 C45 K1 113.36(18) . . ?
C47 C46 C45 122.9(4) . . ?
C47 C46 K1 82.65(18) . . ?
C45 C46 K1 71.85(16) . . ?
C46 C47 C48 117.4(3) . . ?
C46 C47 C56 110.8(4) . . ?
C48 C47 C56 131.6(4) . . ?
C46 C47 C56' 136.2(4) . . ?
C48 C47 C56' 103.9(5) . . ?
C46 C47 K1 74.2(2) . . ?
C48 C47 K1 74.0(2) . . ?
C56 C47 K1 117.3(3) . . ?
C56' C47 K1 134.4(3) . . ?
C47 C48 C49 122.6(4) . . ?
C47 C48 K1 82.5(3) . . ?
C49 C48 K1 72.17(18) . . ?
C48 C49 C44 119.1(3) . . ?
C48 C49 C62 119.7(3) . . ?
C44 C49 C62 121.2(2) . . ?
C48 C49 K1 83.17(19) . . ?
C44 C49 K1 75.47(15) . . ?
C62 C49 K1 111.50(18) . . ?
C45 C50 C55 111.3(3) . . ?
C45 C50 C51 113.9(3) . . ?
C55 C50 C51 109.3(3) . . ?
C52 C51 C50 111.9(4) . . ?
C53 C52 C51 110.3(4) . . ?
C52 C53 C54 112.4(4) . . ?
C55 C54 C53 113.1(4) . . ?
C54 C55 C50 111.1(3) . . ?
C47 C56 C61 103.3(4) . . ?
C47 C56 C57 107.7(6) . . ?
C61 C56 C57 93.9(6) . . ?
C61' C56' C47 109.7(6) . . ?
C61' C56' C57' 107.0(8) . . ?
C47 C56' C57' 96.4(6) . . ?
C58 C57 C56 101.4(9) . . ?
C56' C57' C58' 93.2(7) . . ?
C57 C58 C59 93.6(7) . . ?
C59' C58' C57' 107.2(10) . . ?
C60 C59 C58 108.3(16) . . ?
C58' C59' C60' 116.3(12) . . ?
C59 C60 C61 112.6(17) . . ?
C61' C60' C59' 109(2) . . ?
C60 C61 C56 107.7(14) . . ?
C56' C61' C60' 115.5(11) . . ?
C63' C62 C67' 126.1(9) . . ?
C63' C62 C49 112.5(4) . . ?
C67' C62 C49 107.4(4) . . ?
C49 C62 C67 124.0(4) . . ?
C49 C62 C63 113.1(3) . . ?
C67 C62 C63 101.9(4) . . ?
C64 C63 C62 115.7(5) . . ?
C62 C63' C64' 106.3(8) . . ?
C63 C64 C65 109.0(6) . . ?
C65' C64' C63' 103.9(12) . . ?
C66 C65 C64 109.2(7) . . ?
C66' C65' C64' 104.1(11) . . ?
C65 C66 C67 110.6(8) . . ?
C65' C66' C67' 110.6(10) . . ?
C62 C67 C66 118.4(6) . . ?
C62 C67' C66' 106.8(8) . . ?
N3 C71 C76 118.8(2) . . ?
N3 C71 C72 125.9(3) . . ?
C76 C71 C72 115.3(3) . . ?
N3 C71 Ca2 39.77(13) . . ?
C76 C71 Ca2 80.31(16) . . ?
C72 C71 Ca2 160.9(2) . . ?
C73 C72 C71 122.3(3) . . ?
C74 C73 C72 119.7(3) . . ?
C74 C73 C84 120.7(3) . . ?
C72 C73 C84 119.4(3) . . ?
C73 C74 C75 120.8(3) . . ?
C76 C75 C74 117.3(3) . . ?
C76 C75 C83 118.3(3) . . ?
C74 C75 C83 124.0(3) . . ?
C75 C76 C71 124.0(3) . . ?
C75 C76 O2 121.0(3) . . ?
C71 C76 O2 114.8(2) . . ?
C82 C77 O2 121.0(2) . . ?
C82 C77 C78 123.9(3) . . ?
O2 C77 C78 114.9(2) . . ?
N4 C78 C79 125.7(2) . . ?
N4 C78 C77 119.0(2) . . ?
C79 C78 C77 115.2(3) . . ?
C80 C79 C78 122.6(3) . . ?
C79 C80 C81 119.3(3) . . ?
C79 C80 C86 120.0(3) . . ?
C81 C80 C86 120.7(3) . . ?
C82 C81 C80 121.1(3) . . ?
C77 C82 C81 117.7(3) . . ?
C77 C82 C83 118.9(3) . . ?
C81 C82 C83 123.5(3) . . ?
C82 C83 C88 112.4(3) . . ?
C82 C83 C75 108.3(3) . . ?
C88 C83 C75 112.4(4) . . ?
C82 C83 C89 108.0(4) . . ?
C88 C83 C89 109.4(5) . . ?
C75 C83 C89 106.1(3) . . ?
C73 C84 C85 111.6(3) . . ?
C87 C86 C80 112.4(4) . . ?
C95 C90 N3 121.1(3) . . ?
C95 C90 C91 117.7(3) . . ?
N3 C90 C91 121.1(3) . . ?
C95 C90 K1 86.56(18) . . ?
N3 C90 K1 107.50(16) . . ?
C91 C90 K1 71.94(16) . . ?
C92 C91 C90 120.0(3) . . ?
C92 C91 C96 118.5(3) . . ?
C90 C91 C96 121.5(3) . . ?
C92 C91 K1 76.00(15) . . ?
C90 C91 K1 82.79(16) . . ?
C96 C91 K1 111.5(2) . . ?
C93 C92 C91 122.4(3) . . ?
C93 C92 K1 82.37(16) . . ?
C91 C92 K1 78.11(15) . . ?
C94 C93 C92 116.1(3) . . ?
C94 C93 C102 121.3(3) . . ?
C92 C93 C102 122.5(3) . . ?
C94 C93 K1 85.38(19) . . ?
C92 C93 K1 72.51(15) . . ?
C102 C93 K1 109.60(17) . . ?
C93 C94 C95 123.7(3) . . ?
C93 C94 K1 70.82(17) . . ?
C95 C94 K1 81.26(18) . . ?
C94 C95 C90 119.4(3) . . ?
C94 C95 C108 125.3(4) . . ?
C90 C95 C108 112.9(4) . . ?
C94 C95 C208 110.1(5) . . ?
C90 C95 C208 130.0(4) . . ?
C94 C95 K1 75.48(18) . . ?
C90 C95 K1 69.74(16) . . ?
C108 C95 K1 140.6(4) . . ?
C208 C95 K1 119.7(4) . . ?
C97 C96 C91 112.4(3) . . ?
C97 C96 C101 108.1(3) . . ?
C91 C96 C101 113.5(3) . . ?
C96 C97 C98 111.3(4) . . ?
C97 C98 C99 112.8(4) . . ?
C100 C99 C98 112.1(4) . . ?
C99 C100 C101 111.3(4) . . ?
C96 C101 C100 112.3(4) . . ?
C103 C102 C93 115.4(2) . . ?
C103 C102 C107 109.4(3) . . ?
C93 C102 C107 110.6(2) . . ?
C102 C103 C104 111.8(3) . . ?
C105 C104 C103 110.7(3) . . ?
C106 C105 C104 110.6(3) . . ?
C105 C106 C107 111.3(3) . . ?
C102 C107 C106 112.4(3) . . ?
C95 C108 C109 113.9(6) . . ?
C95 C108 C113 105.1(5) . . ?
C109 C108 C113 109.8(7) . . ?
C108 C109 C110 110.4(7) . . ?
C109 C110 C111 109.9(11) . . ?
C112 C111 C110 110.4(13) . . ?
C111 C112 C113 114.9(11) . . ?
C112 C113 C108 109.1(6) . . ?
C115 C114 N4 121.3(3) . . ?
C115 C114 C119 118.8(3) . . ?
N4 C114 C119 119.9(2) . . ?
C115 C114 K2 75.35(16) . . ?
N4 C114 K2 113.60(17) . . ?
C119 C114 K2 80.41(18) . . ?
C116 C115 C114 119.1(3) . . ?
C116 C115 C120 120.1(3) . . ?
C114 C115 C120 120.6(3) . . ?
C116 C115 K2 81.41(17) . . ?
C114 C115 K2 78.99(16) . . ?
C120 C115 K2 113.50(18) . . ?
C117 C116 C115 123.0(3) . . ?
C117 C116 K2 83.56(18) . . ?
C115 C116 K2 73.41(16) . . ?
C118 C117 C116 117.0(3) . . ?
C118 C117 C126 132.3(4) . . ?
C116 C117 C126 110.5(4) . . ?
C118 C117 C226 112.1(4) . . ?
C116 C117 C226 130.5(4) . . ?
C118 C117 K2 76.23(18) . . ?
C116 C117 K2 72.36(17) . . ?
C126 C117 K2 124.3(4) . . ?
C226 C117 K2 127.3(4) . . ?
C117 C118 C119 122.6(3) . . ?
C117 C118 K2 79.93(19) . . ?
C119 C118 K2 75.10(18) . . ?
C118 C119 C114 119.3(3) . . ?
C118 C119 C232 118.5(6) . . ?
C114 C119 C232 121.4(6) . . ?
C118 C119 C132 121.3(7) . . ?
C114 C119 C132 119.1(7) . . ?
C118 C119 K2 80.58(19) . . ?
C114 C119 K2 74.24(16) . . ?
C232 C119 K2 124.6(4) . . ?
C132 C119 K2 109.7(4) . . ?
C115 C120 C125 113.6(3) . . ?
C115 C120 C121 110.1(3) . . ?
C125 C120 C121 110.0(2) . . ?
C122 C121 C120 112.3(3) . . ?
C123 C122 C121 111.8(3) . . ?
C122 C123 C124 111.4(3) . . ?
C125 C124 C123 110.4(3) . . ?
C124 C125 C120 112.0(3) . . ?
C117 C126 C127 108.9(13) . . ?
C117 C126 C131 108.3(6) . . ?
C127 C126 C131 106.6(12) . . ?
C128 C127 C126 115(2) . . ?
C127 C128 C129 102.6(13) . . ?
C130 C129 C128 113.8(8) . . ?
C131 C130 C129 113.7(8) . . ?
C130 C131 C126 113.4(7) . . ?
C133 C132 C119 113.8(12) . . ?
C133 C132 C137 97.4(16) . . ?
C119 C132 C137 108.3(11) . . ?
C132 C133 C134 109.3(11) . . ?
C133 C134 C135 102.9(14) . . ?
C136 C135 C134 117(2) . . ?
C135 C136 C137 110(2) . . ?
C136 C137 C132 115.5(18) . . ?
C155 C154 C153 108.0(8) . . ?
C152 C153 C154 105.6(7) . . ?
C153 C152 C151 103.8(11) . . ?
C213 C208 C209 115.3(7) . . ?
C213 C208 C95 123.4(6) . . ?
C209 C208 C95 104.1(8) . . ?
C208 C209 C210 110.0(10) . . ?
C211 C210 C209 113.8(11) . . ?
C212 C211 C210 113.5(11) . . ?
C211 C212 C213 113.3(8) . . ?
C208 C213 C212 111.6(8) . . ?
C231 C226 C227 110.2(14) . . ?
C231 C226 C117 113.5(7) . . ?
C227 C226 C117 106.8(11) . . ?
C226 C227 C228 106.9(19) . . ?
C229 C228 C227 111.2(15) . . ?
C228 C229 C230 104.9(10) . . ?
C229 C230 C231 105.5(8) . . ?
C226 C231 C230 112.0(8) . . ?
C237 C232 C119 120.1(12) . . ?
C237 C232 C233 124.2(17) . . ?
C119 C232 C233 111.0(10) . . ?
C232 C233 C234 115.0(12) . . ?
C235 C234 C233 107.3(11) . . ?
C234 C235 C236 101.4(10) . . ?
C237 C236 C235 111.4(13) . . ?
C232 C237 C236 109.1(18) . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.056



# start Validation Reply Form
_vrf_PLAT220_cj1547              
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 8.8 Ratio
RESPONSE: This is due to the extensive site disorder of the cyclohexyl groups
of the main residue, which although adequately modeled can be expected to give
a larger than usual Ueq(max)/Ueq(min) value for carbon atoms.
;
_vrf_PLAT412_cj1547              
;
PROBLEM: Short Intra XH3 .. XHn H15L ..H15N . 1.77 Ang.
RESPONSE: This is associated with the pentane of crystallisation. The atomic sites
of this molecule are apparently disordered but attempts to model this disorder were
not successful. Rather than use the SQUEEZE command of Shelxl to deal with the 
residual electron density derived from this disordered pentane, it was deemed more
appropriate to refine a pentane molecule with full atomic occupancy in this region of
space. As this is not ideal, the geometry of the molecule differs from that expected,
giving rise to the short H...H distance. With that said the atomic displacement parameters
for the carbon atoms of the molecule are acceptable.
;
# 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_Cj1545
_audit_block_doi                 10.5517/ccdc.csd.cc2czz7l
_database_code_depnum_ccdc_archive 'CCDC 2204510'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-dcqc3 2022
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2022-08-31 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H106 Ca N2 O3'
_chemical_formula_weight         1123.69

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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.84030(10)
_cell_length_b                   21.09210(10)
_cell_length_c                   27.04330(10)
_cell_angle_alpha                87.16
_cell_angle_beta                 85.1190(10)
_cell_angle_gamma                75.5590(10)
_cell_volume                     6513.78(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    73279
_cell_measurement_theta_min      3.9430
_cell_measurement_theta_max      79.9640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.189
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126075
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         6.469
_diffrn_reflns_theta_max         68.500
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             23928
_reflns_number_gt                22424
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0556P)²+6.3198P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         23928
_refine_ls_number_parameters     1487
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.021
_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
Ca1 Ca 0.90499(3) -0.34455(2) 0.13337(2) 0.02277(9) Uani 1 1 d . . . . .
O1 O 1.10692(10) -0.38259(6) 0.11645(4) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.99621(13) -0.39795(7) 0.20166(5) 0.0217(3) Uani 1 1 d . . . . .
C1 C 1.17797(15) -0.41747(8) 0.15238(6) 0.0194(3) Uani 1 1 d . . . . .
Ca2 Ca 0.39611(3) 0.15574(2) 0.37655(2) 0.01932(9) Uani 1 1 d . . . . .
O2 O 0.88098(12) -0.43722(7) 0.09518(5) 0.0324(3) Uani 1 1 d . . . . .
N2 N 0.97223(13) -0.29109(8) 0.06456(6) 0.0236(3) Uani 1 1 d . . . . .
C2 C 1.11489(15) -0.42326(8) 0.19883(7) 0.0205(3) Uani 1 1 d . . . . .
O3 O 0.71013(12) -0.29761(8) 0.16119(6) 0.0387(4) Uani 1 1 d . . . . .
N3 N 0.48623(12) 0.19833(7) 0.43552(5) 0.0188(3) Uani 1 1 d . . . . .
C3 C 1.18290(16) -0.45491(9) 0.23709(7) 0.0242(4) Uani 1 1 d . . . . .
H2 H 1.145842 -0.459395 0.269183 0.029 Uiso 1 1 calc R U . . .
O4 O 0.59905(10) 0.11202(6) 0.37164(4) 0.0188(2) Uani 1 1 d . . . . .
N4 N 0.46105(12) 0.10291(7) 0.30283(5) 0.0196(3) Uani 1 1 d . . . . .
C4 C 1.30332(17) -0.47991(9) 0.22925(7) 0.0257(4) Uani 1 1 d . . . . .
O5 O 0.31236(11) 0.08015(6) 0.42370(5) 0.0271(3) Uani 1 1 d . . . . .
C5 C 1.35905(16) -0.47502(9) 0.18245(7) 0.0244(4) Uani 1 1 d . . . . .
H5 H 1.440773 -0.493512 0.177196 0.029 Uiso 1 1 calc R U . . .
O6 O 0.22432(13) 0.22863(7) 0.35603(7) 0.0412(4) Uani 1 1 d . . . . .
C6 C 1.29622(15) -0.44309(8) 0.14271(7) 0.0210(4) Uani 1 1 d . . . . .
C7 C 1.35543(15) -0.43992(9) 0.09062(7) 0.0241(4) Uani 1 1 d . . . . .
C8 C 1.27435(15) -0.39341(8) 0.05633(7) 0.0199(3) Uani 1 1 d . . . . .
C9 C 1.31545(15) -0.37526(9) 0.00866(7) 0.0221(4) Uani 1 1 d . . . . .
H9 H 1.393809 -0.394344 -0.003257 0.027 Uiso 1 1 calc R U . . .
C10 C 1.24365(16) -0.33008(9) -0.02115(7) 0.0230(4) Uani 1 1 d . . . . .
C11 C 1.12900(16) -0.30073(9) -0.00365(7) 0.0229(4) Uani 1 1 d . . . . .
H11 H 1.081364 -0.268793 -0.024042 0.027 Uiso 1 1 calc R U . . .
C12 C 1.08241(15) -0.31720(9) 0.04325(7) 0.0209(4) Uani 1 1 d . . . . .
C13 C 1.15915(15) -0.36616(9) 0.07094(6) 0.0196(3) Uani 1 1 d . . . . .
C14 C 1.37316(18) -0.51042(11) 0.27246(8) 0.0329(4) Uani 1 1 d . . . . .
H14C H 1.328458 -0.537073 0.293308 0.039 Uiso 1 1 calc R U . . .
H14D H 1.447295 -0.540119 0.259550 0.039 Uiso 1 1 calc R U . . .
C15 C 1.4004(3) -0.46061(15) 0.30393(13) 0.0754(11) Uani 1 1 d . . . . .
H15C H 1.449817 -0.436287 0.284150 0.113 Uiso 1 1 calc R U . . .
H15D H 1.441874 -0.482731 0.332278 0.113 Uiso 1 1 calc R U . . .
H15E H 1.327496 -0.430185 0.315982 0.113 Uiso 1 1 calc R U . . .
C16 C 1.3871(2) -0.50933(11) 0.06965(8) 0.0432(6) Uani 1 1 d . . . . .
H16A H 1.442039 -0.538943 0.090653 0.065 Uiso 1 1 calc R U . . .
H16B H 1.423472 -0.508089 0.035795 0.065 Uiso 1 1 calc R U . . .
H16C H 1.316043 -0.525062 0.069185 0.065 Uiso 1 1 calc R U . . .
C17 C 1.46714(19) -0.41614(15) 0.09277(9) 0.0493(7) Uani 1 1 d . . . . .
H17A H 1.446914 -0.371777 0.105637 0.074 Uiso 1 1 calc R U . . .
H17B H 1.506140 -0.415763 0.059346 0.074 Uiso 1 1 calc R U . . .
H17C H 1.519746 -0.445681 0.114693 0.074 Uiso 1 1 calc R U . . .
C18 C 1.29097(18) -0.30956(10) -0.07162(7) 0.0289(4) Uani 1 1 d . . . . .
H18A H 1.232003 -0.307143 -0.095947 0.035 Uiso 1 1 calc R U . . .
H18B H 1.362063 -0.343157 -0.082624 0.035 Uiso 1 1 calc R U . . .
C19 C 1.32085(19) -0.24349(10) -0.07082(8) 0.0334(5) Uani 1 1 d . . . . .
H19A H 1.249747 -0.209592 -0.061912 0.050 Uiso 1 1 calc R U . . .
H19B H 1.354014 -0.232978 -0.103741 0.050 Uiso 1 1 calc R U . . .
H19C H 1.378032 -0.245374 -0.046288 0.050 Uiso 1 1 calc R U . . .
C20 C 0.93008(15) -0.39999(9) 0.24802(7) 0.0217(4) Uani 1 1 d . . . . .
C21 C 0.86099(17) -0.44591(9) 0.25671(7) 0.0265(4) Uani 1 1 d . . . . .
C22 C 0.78115(18) -0.43990(10) 0.29836(7) 0.0285(4) Uani 1 1 d . . . . .
H22 H 0.734578 -0.470691 0.303729 0.034 Uiso 1 1 calc R U . . .
C23 C 0.76726(16) -0.39064(9) 0.33221(7) 0.0238(4) Uani 1 1 d . . . . .
C24 C 0.84003(16) -0.34817(9) 0.32445(7) 0.0235(4) Uani 1 1 d . . . . .
H24 H 0.834065 -0.315178 0.347890 0.028 Uiso 1 1 calc R U . . .
C25 C 0.92176(15) -0.35193(9) 0.28357(7) 0.0220(4) Uani 1 1 d . . . . .
C26 C 0.87536(19) -0.50243(10) 0.22189(8) 0.0325(5) Uani 1 1 d . . . . .
H26 H 0.897654 -0.486596 0.187868 0.039 Uiso 1 1 calc R U . . .
C27 C 0.9755(2) -0.55908(11) 0.23652(10) 0.0427(6) Uani 1 1 d . . . . .
H27A H 0.957547 -0.574444 0.270791 0.051 Uiso 1 1 calc R U . . .
H27B H 1.047780 -0.543496 0.236143 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9964(2) -0.61650(12) 0.20145(11) 0.0497(6) Uani 1 1 d . . . . .
H28A H 1.022179 -0.602378 0.167824 0.060 Uiso 1 1 calc R U . . .
H28B H 1.059709 -0.652798 0.213224 0.060 Uiso 1 1 calc R U . . .
C29 C 0.8875(2) -0.64085(11) 0.19864(9) 0.0439(6) Uani 1 1 d . . . . .
H29A H 0.866118 -0.659533 0.231376 0.053 Uiso 1 1 calc R U . . .
H29B H 0.902632 -0.675826 0.174071 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7872(2) -0.58479(11) 0.18354(8) 0.0405(5) Uani 1 1 d . . . . .
H30A H 0.715141 -0.600631 0.183875 0.049 Uiso 1 1 calc R U . . .
H30B H 0.805315 -0.569550 0.149249 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7659(2) -0.52743(10) 0.21850(8) 0.0327(4) Uani 1 1 d . . . . .
H31A H 0.702646 -0.491214 0.206556 0.039 Uiso 1 1 calc R U . . .
H31B H 0.739546 -0.541545 0.252041 0.039 Uiso 1 1 calc R U . . .
C32 C 0.67303(16) -0.38032(10) 0.37507(7) 0.0257(4) Uani 1 1 d . . . . .
H32 H 0.704781 -0.363246 0.403360 0.031 Uiso 1 1 calc R U . . .
C33 C 0.63772(18) -0.44279(10) 0.39363(8) 0.0306(4) Uani 1 1 d . . . . .
H33A H 0.707298 -0.475256 0.404845 0.037 Uiso 1 1 calc R U . . .
H33B H 0.608823 -0.461725 0.365906 0.037 Uiso 1 1 calc R U . . .
C34 C 0.54240(18) -0.42978(11) 0.43655(8) 0.0338(5) Uani 1 1 d . . . . .
H34A H 0.520203 -0.471046 0.446695 0.041 Uiso 1 1 calc R U . . .
H34B H 0.573362 -0.414422 0.465375 0.041 Uiso 1 1 calc R U . . .
C35 C 0.43516(16) -0.37868(10) 0.42151(7) 0.0270(4) Uani 1 1 d . . . . .
H35A H 0.399888 -0.395542 0.394638 0.032 Uiso 1 1 calc R U . . .
H35B H 0.376394 -0.369607 0.450219 0.032 Uiso 1 1 calc R U . . .
C36 C 0.46833(19) -0.31608(10) 0.40374(9) 0.0381(5) Uani 1 1 d . . . . .
H36A H 0.496493 -0.297112 0.431650 0.046 Uiso 1 1 calc R U . . .
H36B H 0.398386 -0.283934 0.392513 0.046 Uiso 1 1 calc R U . . .
C37 C 0.56424(18) -0.32868(10) 0.36087(8) 0.0340(5) Uani 1 1 d . . . . .
H37A H 0.533166 -0.343461 0.331832 0.041 Uiso 1 1 calc R U . . .
H37B H 0.586196 -0.287225 0.351146 0.041 Uiso 1 1 calc R U . . .
C38 C 0.99955(17) -0.30424(10) 0.27776(7) 0.0266(4) Uani 1 1 d . . . . .
H38 H 1.055799 -0.317694 0.248222 0.032 Uiso 1 1 calc R U . . .
C39 C 1.0721(2) -0.30830(13) 0.32254(10) 0.0447(6) Uani 1 1 d . . . . .
H39A H 1.121619 -0.353392 0.326172 0.054 Uiso 1 1 calc R U . . .
H39B H 1.018866 -0.298890 0.352982 0.054 Uiso 1 1 calc R U . . .
C40 C 1.1504(2) -0.25994(14) 0.31734(11) 0.0522(7) Uani 1 1 d . . . . .
H40A H 1.191637 -0.262207 0.347960 0.063 Uiso 1 1 calc R U . . .
H40B H 1.210005 -0.272574 0.289288 0.063 Uiso 1 1 calc R U . . .
C41 C 1.0809(2) -0.19123(12) 0.30855(10) 0.0451(6) Uani 1 1 d . . . . .
H41A H 1.134273 -0.161706 0.303376 0.054 Uiso 1 1 calc R U . . .
H41B H 1.026844 -0.176774 0.338089 0.054 Uiso 1 1 calc R U . . .
C42 C 1.0114(3) -0.18695(13) 0.26353(14) 0.0638(9) Uani 1 1 d . . . . .
H42A H 1.066117 -0.196511 0.233520 0.077 Uiso 1 1 calc R U . . .
H42B H 0.962552 -0.141762 0.259604 0.077 Uiso 1 1 calc R U . . .
C43 C 0.9327(2) -0.23483(11) 0.26770(11) 0.0483(6) Uani 1 1 d . . . . .
H43A H 0.870955 -0.221397 0.294843 0.058 Uiso 1 1 calc R U . . .
H43B H 0.894063 -0.232706 0.236398 0.058 Uiso 1 1 calc R U . . .
C44 C 0.90779(15) -0.22750(9) 0.05024(6) 0.0227(4) Uani 1 1 d . . . . .
C45 C 0.93835(16) -0.17060(10) 0.06469(7) 0.0247(4) Uani 1 1 d . . . . .
C46 C 0.85761(17) -0.11004(10) 0.06161(7) 0.0267(4) Uani 1 1 d . . . . .
H46 H 0.878067 -0.072363 0.072200 0.032 Uiso 1 1 calc R U . . .
C47 C 0.74809(17) -0.10268(9) 0.04360(7) 0.0267(4) Uani 1 1 d . . . . .
C48 C 0.72546(16) -0.15759(10) 0.02435(7) 0.0266(4) Uani 1 1 d . . . . .
H48 H 0.654590 -0.152886 0.008895 0.032 Uiso 1 1 calc R U . . .
C49 C 0.80239(16) -0.21939(9) 0.02672(7) 0.0245(4) Uani 1 1 d . . . . .
C50 C 1.05824(16) -0.17420(10) 0.08281(7) 0.0274(4) Uani 1 1 d . . . . .
H50 H 1.097774 -0.221323 0.089026 0.033 Uiso 1 1 calc R U . . .
C51 C 1.1340(2) -0.14574(14) 0.04213(10) 0.0508(6) Uani 1 1 d . . . . .
H51A H 1.138416 -0.169023 0.010856 0.061 Uiso 1 1 calc R U . . .
H51B H 1.096889 -0.098840 0.035795 0.061 Uiso 1 1 calc R U . . .
C52 C 1.2579(2) -0.15294(16) 0.05820(12) 0.0597(7) Uani 1 1 d . . . . .
H52A H 1.296591 -0.199877 0.063300 0.072 Uiso 1 1 calc R U . . .
H52B H 1.304829 -0.134390 0.031928 0.072 Uiso 1 1 calc R U . . .
C53 C 1.2512(3) -0.11799(14) 0.10494(13) 0.0602(7) Uani 1 1 d . . . . .
H53A H 1.214528 -0.070928 0.099071 0.072 Uiso 1 1 calc R U . . .
H53B H 1.331412 -0.121836 0.114636 0.072 Uiso 1 1 calc R U . . .
C54 C 1.1824(2) -0.14395(17) 0.14692(11) 0.0594(7) Uani 1 1 d . . . . .
H54A H 1.178677 -0.118531 0.177077 0.071 Uiso 1 1 calc R U . . .
H54B H 1.220137 -0.190413 0.154538 0.071 Uiso 1 1 calc R U . . .
C55 C 1.0554(2) -0.13741(16) 0.13036(10) 0.0561(7) Uani 1 1 d . . . . .
H55A H 1.008717 -0.155095 0.157217 0.067 Uiso 1 1 calc R U . . .
H55B H 1.016894 -0.090532 0.124804 0.067 Uiso 1 1 calc R U . . .
C56 C 0.65168(17) -0.03983(10) 0.04709(8) 0.0307(4) Uani 1 1 d . . . . .
H56 H 0.607437 -0.035670 0.016714 0.037 Uiso 1 1 calc R U . . .
C57 C 0.6917(2) 0.02183(11) 0.05030(12) 0.0482(6) Uani 1 1 d . . . . .
H57A H 0.741834 0.027474 0.020012 0.058 Uiso 1 1 calc R U . . .
H57B H 0.739256 0.018073 0.079188 0.058 Uiso 1 1 calc R U . . .
C58 C 0.5864(2) 0.08304(12) 0.05573(13) 0.0568(7) Uani 1 1 d . . . . .
H58A H 0.615624 0.122357 0.060013 0.068 Uiso 1 1 calc R U . . .
H58B H 0.543862 0.089890 0.025179 0.068 Uiso 1 1 calc R U . . .
C59 C 0.5041(2) 0.07411(15) 0.09985(11) 0.0565(7) Uani 1 1 d . . . . .
H59A H 0.544548 0.072820 0.130581 0.068 Uiso 1 1 calc R U . . .
H59B H 0.435821 0.112434 0.101232 0.068 Uiso 1 1 calc R U . . .
C60 C 0.4624(2) 0.01431(14) 0.09840(10) 0.0535(7) Uani 1 1 d . . . . .
H60A H 0.413086 0.017669 0.070145 0.064 Uiso 1 1 calc R U . . .
H60B H 0.413915 0.009523 0.129362 0.064 Uiso 1 1 calc R U . . .
C61 C 0.5655(2) -0.04582(13) 0.09283(10) 0.0504(6) Uani 1 1 d . . . . .
H61A H 0.535232 -0.085012 0.089557 0.060 Uiso 1 1 calc R U . . .
H61B H 0.608482 -0.052163 0.123251 0.060 Uiso 1 1 calc R U . . .
C62 C 0.77706(17) -0.27570(9) 0.00020(7) 0.0267(4) Uani 1 1 d . . . . .
H62 H 0.827869 -0.317442 0.013105 0.032 Uiso 1 1 calc R U . . .
C63 C 0.81176(18) -0.26872(11) -0.05553(8) 0.0315(4) Uani 1 1 d . . . . .
H63A H 0.768447 -0.225385 -0.068166 0.038 Uiso 1 1 calc R U . . .
H63B H 0.896309 -0.270434 -0.060157 0.038 Uiso 1 1 calc R U . . .
C64 C 0.78652(19) -0.32199(11) -0.08580(8) 0.0360(5) Uani 1 1 d . . . . .
H64A H 0.806430 -0.313914 -0.121468 0.043 Uiso 1 1 calc R U . . .
H64B H 0.835868 -0.365123 -0.075769 0.043 Uiso 1 1 calc R U . . .
C65 C 0.6586(2) -0.32297(10) -0.07787(8) 0.0343(5) Uani 1 1 d . . . . .
H65A H 0.644214 -0.358595 -0.097056 0.041 Uiso 1 1 calc R U . . .
H65B H 0.609383 -0.280937 -0.090067 0.041 Uiso 1 1 calc R U . . .
C66 C 0.6250(2) -0.33354(11) -0.02298(8) 0.0350(5) Uani 1 1 d . . . . .
H66A H 0.670014 -0.377083 -0.011482 0.042 Uiso 1 1 calc R U . . .
H66B H 0.540814 -0.332749 -0.018355 0.042 Uiso 1 1 calc R U . . .
C67 C 0.64954(18) -0.28059(10) 0.00807(8) 0.0305(4) Uani 1 1 d . . . . .
H67A H 0.631489 -0.290346 0.043630 0.037 Uiso 1 1 calc R U . . .
H67B H 0.597253 -0.237802 -0.000764 0.037 Uiso 1 1 calc R U . . .
C68 C 0.98212(17) -0.48968(11) 0.08065(8) 0.0312(4) Uani 1 1 d . . . . .
H68A H 1.022635 -0.509975 0.110182 0.037 Uiso 1 1 calc R U . . .
H68B H 1.037969 -0.472588 0.057674 0.037 Uiso 1 1 calc R U . . .
C69 C 0.93546(18) -0.53951(10) 0.05507(8) 0.0321(4) Uani 1 1 d . . . . .
H69A H 0.925807 -0.575911 0.078273 0.039 Uiso 1 1 calc R U . . .
H69B H 0.988234 -0.557633 0.026041 0.039 Uiso 1 1 calc R U . . .
C70 C 0.81743(19) -0.49951(11) 0.03901(8) 0.0349(5) Uani 1 1 d . . . . .
H70A H 0.826393 -0.476397 0.006706 0.042 Uiso 1 1 calc R U . . .
H70B H 0.762656 -0.527625 0.036507 0.042 Uiso 1 1 calc R U . . .
C71 C 0.77613(17) -0.45181(11) 0.08034(8) 0.0304(4) Uani 1 1 d . . . . .
H71A H 0.721209 -0.411559 0.068453 0.036 Uiso 1 1 calc R U . . .
H71B H 0.736415 -0.471685 0.108435 0.036 Uiso 1 1 calc R U . . .
C72 C 0.6409(3) -0.33001(19) 0.19537(16) 0.0893(14) Uani 1 1 d . . . . .
H72A H 0.673508 -0.336025 0.228281 0.107 Uiso 1 1 calc R U . . .
H72B H 0.642611 -0.373716 0.183110 0.107 Uiso 1 1 calc R U . . .
C73 C 0.5201(2) -0.28991(14) 0.19979(11) 0.0521(7) Uani 1 1 d . . . . .
H73A H 0.499593 -0.271884 0.233398 0.062 Uiso 1 1 calc R U . . .
H73B H 0.464419 -0.315939 0.193086 0.062 Uiso 1 1 calc R U . . .
C74 C 0.5186(2) -0.23594(16) 0.16116(11) 0.0633(8) Uani 1 1 d . . . . .
H74A H 0.466155 -0.194195 0.172712 0.076 Uiso 1 1 calc R U . . .
H74B H 0.492586 -0.247178 0.129612 0.076 Uiso 1 1 calc R U . . .
C75 C 0.6439(2) -0.23122(12) 0.15479(10) 0.0467(6) Uani 1 1 d . . . . .
H3A H 0.662157 -0.213313 0.121367 0.056 Uiso 1 1 calc R U . . .
H3B H 0.660179 -0.203020 0.180122 0.056 Uiso 1 1 calc R U . . .
C76 C 0.66740(15) 0.12592(8) 0.40734(6) 0.0173(3) Uani 1 1 d . . . . .
C77 C 0.60284(15) 0.17307(8) 0.44184(6) 0.0179(3) Uani 1 1 d . . . . .
C78 C 0.66655(15) 0.18855(8) 0.47908(6) 0.0198(3) Uani 1 1 d . . . . .
H78 H 0.627541 0.219525 0.503092 0.024 Uiso 1 1 calc R U . . .
C79 C 0.78586(15) 0.15957(8) 0.48174(7) 0.0208(4) Uani 1 1 d . . . . .
C80 C 0.84449(15) 0.11624(9) 0.44575(7) 0.0211(4) Uani 1 1 d . . . . .
H80 H 0.925904 0.097434 0.447233 0.025 Uiso 1 1 calc R U . . .
C81 C 0.78599(15) 0.09950(8) 0.40701(6) 0.0186(3) Uani 1 1 d . . . . .
C82 C 0.85431(15) 0.05712(8) 0.36487(7) 0.0200(3) Uani 1 1 d . . . . .
C83 C 0.77287(15) 0.04626(8) 0.32716(6) 0.0195(3) Uani 1 1 d . . . . .
C84 C 0.81905(15) 0.01041(9) 0.28432(7) 0.0225(4) Uani 1 1 d . . . . .
H84 H 0.900103 -0.010524 0.280719 0.027 Uiso 1 1 calc R U . . .
C85 C 0.74798(16) 0.00526(9) 0.24743(7) 0.0227(4) Uani 1 1 d . . . . .
C86 C 0.62850(16) 0.03517(9) 0.25263(7) 0.0223(4) Uani 1 1 d . . . . .
H86 H 0.581026 0.031450 0.226838 0.027 Uiso 1 1 calc R U . . .
C87 C 0.57629(15) 0.07052(8) 0.29469(6) 0.0194(3) Uani 1 1 d . . . . .
C88 C 0.65450(15) 0.07409(8) 0.33120(6) 0.0182(3) Uani 1 1 d . . . . .
C89 C 0.85008(17) 0.17578(9) 0.52361(7) 0.0260(4) Uani 1 1 d . . . . .
H89A H 0.930793 0.147631 0.521532 0.031 Uiso 1 1 calc R U . . .
H89B H 0.810805 0.165251 0.555647 0.031 Uiso 1 1 calc R U . . .
C90 C 0.85569(19) 0.24678(10) 0.52309(9) 0.0344(5) Uani 1 1 d . . . . .
H90A H 0.895839 0.257495 0.491773 0.052 Uiso 1 1 calc R U . . .
H90B H 0.898682 0.253733 0.550919 0.052 Uiso 1 1 calc R U . . .
H90C H 0.776181 0.275042 0.526240 0.052 Uiso 1 1 calc R U . . .
C91 C 0.92366(17) -0.00877(9) 0.38616(8) 0.0290(4) Uani 1 1 d . . . . .
H91A H 0.869608 -0.031185 0.404834 0.044 Uiso 1 1 calc R U . . .
H91B H 0.979849 -0.000951 0.408295 0.044 Uiso 1 1 calc R U . . .
H91C H 0.965693 -0.036130 0.358906 0.044 Uiso 1 1 calc R U . . .
C92 C 0.94065(17) 0.09373(10) 0.33796(7) 0.0281(4) Uani 1 1 d . . . . .
H92A H 0.987020 0.066818 0.311327 0.042 Uiso 1 1 calc R U . . .
H92B H 0.992856 0.102248 0.361691 0.042 Uiso 1 1 calc R U . . .
H92C H 0.896900 0.135383 0.323787 0.042 Uiso 1 1 calc R U . . .
C93 C 0.79824(17) -0.03357(10) 0.20166(7) 0.0277(4) Uani 1 1 d . . . . .
H93A H 0.884690 -0.044550 0.200783 0.033 Uiso 1 1 calc R U . . .
H93B H 0.774454 -0.006173 0.171713 0.033 Uiso 1 1 calc R U . . .
C94 C 0.75771(18) -0.09649(10) 0.20041(8) 0.0324(4) Uani 1 1 d . . . . .
H94A H 0.779574 -0.123379 0.230331 0.049 Uiso 1 1 calc R U . . .
H94B H 0.794922 -0.120837 0.170953 0.049 Uiso 1 1 calc R U . . .
H94C H 0.672554 -0.085752 0.199137 0.049 Uiso 1 1 calc R U . . .
C95 C 0.42650(15) 0.26196(8) 0.45117(6) 0.0186(3) Uani 1 1 d . . . . .
C96 C 0.32168(15) 0.27020(9) 0.48275(6) 0.0205(3) Uani 1 1 d . . . . .
C97 C 0.24600(15) 0.33253(9) 0.48683(7) 0.0228(4) Uani 1 1 d . . . . .
H97 H 0.174918 0.337377 0.507065 0.027 Uiso 1 1 calc R U . . .
C98 C 0.27052(16) 0.38777(9) 0.46248(7) 0.0233(4) Uani 1 1 d . . . . .
C99 C 0.37875(16) 0.37970(9) 0.43616(7) 0.0229(4) Uani 1 1 d . . . . .
H99 H 0.400111 0.417311 0.421490 0.028 Uiso 1 1 calc R U . . .
C100 C 0.45751(15) 0.31875(9) 0.43031(6) 0.0205(3) Uani 1 1 d . . . . .
C101 C 0.29730(15) 0.21127(9) 0.51257(7) 0.0214(4) Uani 1 1 d . . . . .
H101 H 0.307213 0.174816 0.489063 0.026 Uiso 1 1 calc R U . . .
C102 C 0.38782(17) 0.18856(10) 0.55136(7) 0.0272(4) Uani 1 1 d . . . . .
H10C H 0.467223 0.177882 0.534215 0.033 Uiso 1 1 calc R U . . .
H10D H 0.382915 0.224874 0.573903 0.033 Uiso 1 1 calc R U . . .
C103 C 0.36943(18) 0.12882(10) 0.58196(8) 0.0314(4) Uani 1 1 d . . . . .
H10E H 0.382400 0.091039 0.560043 0.038 Uiso 1 1 calc R U . . .
H10F H 0.427202 0.117510 0.607385 0.038 Uiso 1 1 calc R U . . .
C104 C 0.24637(19) 0.14177(11) 0.60733(8) 0.0348(5) Uani 1 1 d . . . . .
H10I H 0.235179 0.101610 0.625495 0.042 Uiso 1 1 calc R U . . .
H10J H 0.235607 0.176767 0.631638 0.042 Uiso 1 1 calc R U . . .
C105 C 0.15635(18) 0.16247(11) 0.56897(8) 0.0327(4) Uani 1 1 d . . . . .
H10G H 0.076840 0.172480 0.586024 0.039 Uiso 1 1 calc R U . . .
H10H H 0.162858 0.125846 0.546523 0.039 Uiso 1 1 calc R U . . .
C106 C 0.17396(17) 0.22281(10) 0.53833(8) 0.0287(4) Uani 1 1 d . . . . .
H10A H 0.115969 0.233896 0.512983 0.034 Uiso 1 1 calc R U . . .
H10B H 0.160125 0.260506 0.560385 0.034 Uiso 1 1 calc R U . . .
C107 C 0.18231(16) 0.45383(9) 0.46308(7) 0.0256(4) Uani 1 1 d . . . . .
H107 H 0.113830 0.449397 0.486110 0.031 Uiso 1 1 calc R U . . .
C108 C 0.22920(17) 0.50881(9) 0.48203(8) 0.0304(4) Uani 1 1 d . . . . .
H10M H 0.254717 0.496851 0.515903 0.037 Uiso 1 1 calc R U . . .
H10N H 0.298218 0.513742 0.460251 0.037 Uiso 1 1 calc R U . . .
C109 C 0.13688(18) 0.57405(9) 0.48316(8) 0.0318(4) Uani 1 1 d . . . . .
H10K H 0.070959 0.570453 0.507336 0.038 Uiso 1 1 calc R U . . .
H10L H 0.171372 0.608662 0.494211 0.038 Uiso 1 1 calc R U . . .
C110 C 0.09171(19) 0.59301(10) 0.43241(9) 0.0360(5) Uani 1 1 d . . . . .
H11C H 0.155588 0.602206 0.409328 0.043 Uiso 1 1 calc R U . . .
H11D H 0.028075 0.633589 0.434836 0.043 Uiso 1 1 calc R U . . .
C111 C 0.0460(2) 0.53936(11) 0.41163(9) 0.0384(5) Uani 1 1 d . . . . .
H11E H 0.024557 0.551836 0.377267 0.046 Uiso 1 1 calc R U . . .
H11F H -0.025332 0.534757 0.431882 0.046 Uiso 1 1 calc R U . . .
C112 C 0.1375(2) 0.47360(10) 0.41159(8) 0.0365(5) Uani 1 1 d . . . . .
H11A H 0.204219 0.476565 0.387686 0.044 Uiso 1 1 calc R U . . .
H11B H 0.102552 0.439247 0.400394 0.044 Uiso 1 1 calc R U . . .
C113 C 0.57310(15) 0.31634(9) 0.40055(7) 0.0210(4) Uani 1 1 d . . . . .
H113 H 0.619010 0.269603 0.400276 0.025 Uiso 1 1 calc R U . . .
C114 C 0.64385(17) 0.35562(10) 0.42575(7) 0.0276(4) Uani 1 1 d . . . . .
H11K H 0.598954 0.401908 0.427741 0.033 Uiso 1 1 calc R U . . .
H11L H 0.656376 0.338070 0.460024 0.033 Uiso 1 1 calc R U . . .
C115 C 0.76179(17) 0.35229(11) 0.39734(7) 0.0312(4) Uani 1 1 d . . . . .
H11O H 0.803541 0.379881 0.413517 0.037 Uiso 1 1 calc R U . . .
H11P H 0.809919 0.306596 0.398141 0.037 Uiso 1 1 calc R U . . .
C116 C 0.74600(17) 0.37588(10) 0.34367(7) 0.0279(4) Uani 1 1 d . . . . .
H11I H 0.704611 0.422862 0.342810 0.033 Uiso 1 1 calc R U . . .
H11J H 0.823678 0.371201 0.325488 0.033 Uiso 1 1 calc R U . . .
C117 C 0.67656(17) 0.33694(10) 0.31818(7) 0.0286(4) Uani 1 1 d . . . . .
H11M H 0.721704 0.290715 0.316005 0.034 Uiso 1 1 calc R U . . .
H11N H 0.664117 0.354792 0.283972 0.034 Uiso 1 1 calc R U . . .
C118 C 0.55840(17) 0.33999(10) 0.34659(7) 0.0279(4) Uani 1 1 d . . . . .
H11G H 0.516997 0.312357 0.330260 0.033 Uiso 1 1 calc R U . . .
H11H H 0.510086 0.385637 0.345730 0.033 Uiso 1 1 calc R U . . .
C119 C 0.38315(15) 0.10402(9) 0.26520(6) 0.0210(4) Uani 1 1 d . . . . .
C120 C 0.34873(16) 0.16160(9) 0.23523(7) 0.0236(4) Uani 1 1 d . . . . .
C121 C 0.26024(17) 0.16645(10) 0.20328(7) 0.0274(4) Uani 1 1 d . . . . .
H121 H 0.237715 0.205383 0.183525 0.033 Uiso 1 1 calc R U . . .
C122 C 0.20363(17) 0.11692(10) 0.19908(7) 0.0272(4) Uani 1 1 d . . . . .
C123 C 0.24124(17) 0.05981(10) 0.22724(7) 0.0263(4) Uani 1 1 d . . . . .
H123 H 0.205638 0.024644 0.224202 0.032 Uiso 1 1 calc R U . . .
C124 C 0.32966(16) 0.05204(9) 0.25994(7) 0.0228(4) Uani 1 1 d . . . . .
C125 C 0.40824(16) 0.21720(9) 0.23730(7) 0.0244(4) Uani 1 1 d . . . . .
H125 H 0.422796 0.221086 0.272778 0.029 Uiso 1 1 calc R U . . .
C126 C 0.33478(17) 0.28382(10) 0.21997(7) 0.0286(4) Uani 1 1 d . . . . .
H12A H 0.319985 0.281782 0.184671 0.034 Uiso 1 1 calc R U . . .
H12B H 0.258290 0.293738 0.239585 0.034 Uiso 1 1 calc R U . . .
C127 C 0.39533(19) 0.33848(10) 0.22570(8) 0.0330(4) Uani 1 1 d . . . . .
H12C H 0.402797 0.343699 0.261364 0.040 Uiso 1 1 calc R U . . .
H12D H 0.347155 0.380201 0.212507 0.040 Uiso 1 1 calc R U . . .
C128 C 0.51634(19) 0.32365(11) 0.19812(8) 0.0345(5) Uani 1 1 d . . . . .
H12E H 0.507927 0.325312 0.161932 0.041 Uiso 1 1 calc R U . . .
H12F H 0.556633 0.357662 0.205285 0.041 Uiso 1 1 calc R U . . .
C129 C 0.59050(18) 0.25661(11) 0.21305(8) 0.0337(5) Uani 1 1 d . . . . .
H12G H 0.609012 0.257061 0.248028 0.040 Uiso 1 1 calc R U . . .
H12H H 0.665150 0.247148 0.192097 0.040 Uiso 1 1 calc R U . . .
C130 C 0.52769(17) 0.20265(10) 0.20737(8) 0.0286(4) Uani 1 1 d . . . . .
H13A H 0.576541 0.160226 0.219063 0.034 Uiso 1 1 calc R U . . .
H13B H 0.516404 0.199041 0.171860 0.034 Uiso 1 1 calc R U . . .
C131 C 0.10610(17) 0.12646(10) 0.16420(7) 0.0293(4) Uani 1 1 d . . . . .
H131 H 0.086972 0.173712 0.153377 0.035 Uiso 1 1 calc R U . . .
C132 C 0.14480(19) 0.08710(12) 0.11741(8) 0.0383(5) Uani 1 1 d . . . . .
H13C H 0.167905 0.039892 0.126676 0.046 Uiso 1 1 calc R U . . .
H13D H 0.214074 0.099381 0.100462 0.046 Uiso 1 1 calc R U . . .
C133 C 0.0474(2) 0.09898(14) 0.08158(9) 0.0451(6) Uani 1 1 d . . . . .
H13O H 0.031727 0.144865 0.068707 0.054 Uiso 1 1 calc R U . . .
H13P H 0.073593 0.069900 0.053027 0.054 Uiso 1 1 calc R U . . .
C134 C -0.0643(2) 0.08605(11) 0.10704(9) 0.0415(5) Uani 1 1 d . . . . .
H13E H -0.126909 0.097428 0.083731 0.050 Uiso 1 1 calc R U . . .
H13F H -0.051276 0.038831 0.115989 0.050 Uiso 1 1 calc R U . . .
C135 C -0.1032(2) 0.12538(14) 0.15324(9) 0.0445(6) Uani 1 1 d . . . . .
H13K H -0.172856 0.113420 0.170085 0.053 Uiso 1 1 calc R U . . .
H13L H -0.125559 0.172576 0.143881 0.053 Uiso 1 1 calc R U . . .
C136 C -0.00580(19) 0.11296(14) 0.18909(9) 0.0421(5) Uani 1 1 d . . . . .
H13M H -0.032259 0.141446 0.217969 0.050 Uiso 1 1 calc R U . . .
H13N H 0.010096 0.066857 0.201456 0.050 Uiso 1 1 calc R U . . .
C137 C 0.36846(16) -0.01270(9) 0.28817(7) 0.0235(4) Uani 1 1 d . . . . .
H137 H 0.426825 -0.007681 0.311388 0.028 Uiso 1 1 calc R U . . .
C138 C 0.42937(18) -0.06781(10) 0.25279(8) 0.0302(4) Uani 1 1 d . . . . .
H13I H 0.372428 -0.075535 0.230446 0.036 Uiso 1 1 calc R U . . .
H13J H 0.493034 -0.054452 0.232065 0.036 Uiso 1 1 calc R U . . .
C139 C 0.47972(19) -0.13080(10) 0.28182(9) 0.0371(5) Uani 1 1 d . . . . .
H13G H 0.538938 -0.123578 0.303202 0.045 Uiso 1 1 calc R U . . .
H13H H 0.518838 -0.165599 0.258430 0.045 Uiso 1 1 calc R U . . .
C140 C 0.3833(2) -0.15267(10) 0.31389(9) 0.0389(5) Uani 1 1 d . . . . .
H14K H 0.418514 -0.191654 0.334374 0.047 Uiso 1 1 calc R U . . .
H14L H 0.329768 -0.165303 0.292187 0.047 Uiso 1 1 calc R U . . .
C141 C 0.31363(19) -0.09849(10) 0.34781(8) 0.0330(4) Uani 1 1 d . . . . .
H14E H 0.363849 -0.091577 0.373479 0.040 Uiso 1 1 calc R U . . .
H14F H 0.246176 -0.112503 0.364900 0.040 Uiso 1 1 calc R U . . .
C142 C 0.26903(17) -0.03379(9) 0.31923(7) 0.0268(4) Uani 1 1 d . . . . .
H14G H 0.231084 0.000730 0.343021 0.032 Uiso 1 1 calc R U . . .
H14H H 0.209553 -0.038804 0.297109 0.032 Uiso 1 1 calc R U . . .
C143 C 0.39304(19) 0.02385(11) 0.44457(9) 0.0378(5) Uani 1 1 d . . . . .
H14O H 0.455370 0.037586 0.460237 0.045 Uiso 1 1 calc R U . . .
H14P H 0.429800 -0.007589 0.418401 0.045 Uiso 1 1 calc R U . . .
C144 C 0.3209(2) -0.00695(11) 0.48290(9) 0.0378(5) Uani 1 1 d . . . . .
H14A H 0.317468 0.012151 0.515861 0.045 Uiso 1 1 calc R U . . .
H14B H 0.352901 -0.054947 0.485740 0.045 Uiso 1 1 calc R U . . .
C145 C 0.20111(19) 0.00981(11) 0.46226(8) 0.0340(5) Uani 1 1 d . . . . .
H14U H 0.195989 -0.022324 0.437596 0.041 Uiso 1 1 calc R U . . .
H14V H 0.138318 0.011194 0.489104 0.041 Uiso 1 1 calc R U . . .
C146 C 0.19325(16) 0.07687(10) 0.43815(7) 0.0285(4) Uani 1 1 d . . . . .
H14M H 0.146974 0.082685 0.408715 0.034 Uiso 1 1 calc R U . . .
H14N H 0.155456 0.111532 0.461858 0.034 Uiso 1 1 calc R U . . .
C147 C 0.1276(2) 0.20960(11) 0.33650(12) 0.0509(7) Uani 1 1 d D . . . .
H14I H 0.084341 0.189359 0.363179 0.061 Uiso 1 1 calc R U . A 1
H14J H 0.156743 0.177528 0.309999 0.061 Uiso 1 1 calc R U . A 1
C148 C 0.0515(3) 0.26898(16) 0.31665(15) 0.0371(11) Uani 0.623(7) 1 d D . P B 1
H14Q H -0.031615 0.267743 0.322300 0.045 Uiso 0.623(7) 1 calc R U P B 1
H14R H 0.070557 0.274585 0.280591 0.045 Uiso 0.623(7) 1 calc R U P B 1
C149 C 0.0759(4) 0.32381(19) 0.3451(3) 0.0509(14) Uani 0.623(7) 1 d D . P B 1
H14S H 0.067950 0.364215 0.324028 0.061 Uiso 0.623(7) 1 calc R U P B 1
H14T H 0.021409 0.333446 0.375141 0.061 Uiso 0.623(7) 1 calc R U P B 1
C150 C 0.19559(19) 0.29895(10) 0.35834(9) 0.0369(5) Uani 1 1 d D . . . .
H15A H 0.249396 0.317051 0.334961 0.044 Uiso 1 1 calc R U . B 1
H15B H 0.203322 0.312093 0.392281 0.044 Uiso 1 1 calc R U . B 1
C48A C 0.0243(5) 0.2513(3) 0.3572(3) 0.048(2) Uani 0.377(7) 1 d D . P B 2
H48A H -0.012064 0.228726 0.384776 0.058 Uiso 0.377(7) 1 calc R U P B 2
H48B H -0.032767 0.266599 0.331842 0.058 Uiso 0.377(7) 1 calc R U P B 2
C49A C 0.0642(4) 0.3083(3) 0.3761(3) 0.0384(18) Uani 0.377(7) 1 d D . P B 2
H49A H 0.053944 0.308772 0.412834 0.046 Uiso 0.377(7) 1 calc R U P B 2
H49B H 0.017532 0.350336 0.362745 0.046 Uiso 0.377(7) 1 calc R U P B 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
Ca1 N2 2.3141(15) . ?
Ca1 N1 2.3179(15) . ?
Ca1 O1 2.3372(12) . ?
Ca1 O2 2.3442(15) . ?
Ca1 O3 2.3470(14) . ?
O1 C13 1.397(2) . ?
O1 C1 1.397(2) . ?
N1 C2 1.370(2) . ?
N1 C20 1.425(2) . ?
C1 C6 1.377(2) . ?
C1 C2 1.422(2) . ?
Ca2 N4 2.3107(15) . ?
Ca2 O6 2.3144(14) . ?
Ca2 N3 2.3235(14) . ?
Ca2 O4 2.3440(12) . ?
Ca2 O5 2.3501(13) . ?
Ca2 C77 3.2386(17) . ?
O2 C71 1.444(2) . ?
O2 C68 1.454(2) . ?
N2 C12 1.372(2) . ?
N2 C44 1.421(2) . ?
C2 C3 1.404(3) . ?
O3 C75 1.434(3) . ?
O3 C72 1.443(3) . ?
N3 C77 1.373(2) . ?
N3 C95 1.419(2) . ?
C3 C4 1.393(3) . ?
C3 H2 0.9500 . ?
O4 C76 1.397(2) . ?
O4 C88 1.403(2) . ?
N4 C87 1.370(2) . ?
N4 C119 1.426(2) . ?
C4 C5 1.388(3) . ?
C4 C14 1.513(3) . ?
O5 C146 1.449(2) . ?
O5 C143 1.449(2) . ?
C5 C6 1.406(3) . ?
C5 H5 0.9500 . ?
O6 C150 1.440(3) . ?
O6 C147 1.451(3) . ?
C6 C7 1.525(3) . ?
C7 C8 1.528(3) . ?
C7 C17 1.533(3) . ?
C7 C16 1.542(3) . ?
C8 C13 1.374(2) . ?
C8 C9 1.408(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C10 C18 1.515(3) . ?
C11 C12 1.402(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(3) . ?
C14 C15 1.496(3) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.522(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.411(3) . ?
C20 C21 1.415(3) . ?
C21 C22 1.397(3) . ?
C21 C26 1.523(3) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 C32 1.523(2) . ?
C24 C25 1.398(3) . ?
C24 H24 0.9500 . ?
C25 C38 1.519(3) . ?
C26 C27 1.522(3) . ?
C26 C31 1.527(3) . ?
C26 H26 1.0000 . ?
C27 C28 1.534(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.511(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.519(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.530(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.528(3) . ?
C32 C33 1.529(3) . ?
C32 H32 1.0000 . ?
C33 C34 1.533(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.514(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.536(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.504(3) . ?
C38 C39 1.530(3) . ?
C38 H38 1.0000 . ?
C39 C40 1.534(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.496(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.513(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.530(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.417(3) . ?
C44 C45 1.418(3) . ?
C45 C46 1.395(3) . ?
C45 C50 1.524(3) . ?
C46 C47 1.394(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 C56 1.519(3) . ?
C48 C49 1.394(3) . ?
C48 H48 0.9500 . ?
C49 C62 1.521(3) . ?
C50 C55 1.528(3) . ?
C50 C51 1.553(3) . ?
C50 H50 1.0000 . ?
C51 C52 1.534(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.481(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.502(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.576(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.500(3) . ?
C56 C61 1.556(3) . ?
C56 H56 1.0000 . ?
C57 C58 1.558(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.510(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.468(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.529(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.535(3) . ?
C62 C63 1.538(3) . ?
C62 H62 1.0000 . ?
C63 C64 1.524(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.517(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.524(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.527(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.521(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.527(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.508(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.467(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.504(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.506(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H3A 0.9900 . ?
C75 H3B 0.9900 . ?
C76 C81 1.375(2) . ?
C76 C77 1.427(2) . ?
C77 C78 1.405(2) . ?
C78 C79 1.399(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.386(3) . ?
C79 C89 1.514(2) . ?
C80 C81 1.408(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.528(2) . ?
C82 C83 1.524(2) . ?
C82 C91 1.539(2) . ?
C82 C92 1.544(3) . ?
C83 C88 1.375(2) . ?
C83 C84 1.409(3) . ?
C84 C85 1.384(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.396(3) . ?
C85 C93 1.513(2) . ?
C86 C87 1.402(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.427(2) . ?
C89 C90 1.515(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.522(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C100 1.416(2) . ?
C95 C96 1.424(2) . ?
C96 C97 1.398(3) . ?
C96 C101 1.523(2) . ?
C97 C98 1.391(3) . ?
C97 H97 0.9500 . ?
C98 C99 1.388(3) . ?
C98 C107 1.519(2) . ?
C99 C100 1.394(2) . ?
C99 H99 0.9500 . ?
C100 C113 1.518(2) . ?
C101 C106 1.531(2) . ?
C101 C102 1.537(3) . ?
C101 H101 1.0000 . ?
C102 C103 1.524(3) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.523(3) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 C105 1.521(3) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C106 1.532(3) . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.531(3) . ?
C107 C112 1.534(3) . ?
C107 H107 1.0000 . ?
C108 C109 1.529(3) . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C109 C110 1.514(3) . ?
C109 H10K 0.9900 . ?
C109 H10L 0.9900 . ?
C110 C111 1.519(3) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.532(3) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C118 1.529(3) . ?
C113 C114 1.534(3) . ?
C113 H113 1.0000 . ?
C114 C115 1.523(3) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.522(3) . ?
C115 H11O 0.9900 . ?
C115 H11P 0.9900 . ?
C116 C117 1.522(3) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 C118 1.526(3) . ?
C117 H11M 0.9900 . ?
C117 H11N 0.9900 . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C119 C124 1.414(3) . ?
C119 C120 1.418(3) . ?
C120 C121 1.395(3) . ?
C120 C125 1.517(3) . ?
C121 C122 1.388(3) . ?
C121 H121 0.9500 . ?
C122 C123 1.388(3) . ?
C122 C131 1.521(3) . ?
C123 C124 1.401(3) . ?
C123 H123 0.9500 . ?
C124 C137 1.517(3) . ?
C125 C126 1.531(3) . ?
C125 C130 1.537(3) . ?
C125 H125 1.0000 . ?
C126 C127 1.522(3) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C127 C128 1.525(3) . ?
C127 H12C 0.9900 . ?
C127 H12D 0.9900 . ?
C128 C129 1.522(3) . ?
C128 H12E 0.9900 . ?
C128 H12F 0.9900 . ?
C129 C130 1.527(3) . ?
C129 H12G 0.9900 . ?
C129 H12H 0.9900 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C136 1.519(3) . ?
C131 C132 1.522(3) . ?
C131 H131 1.0000 . ?
C132 C133 1.534(3) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.518(3) . ?
C133 H13O 0.9900 . ?
C133 H13P 0.9900 . ?
C134 C135 1.509(4) . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 C136 1.534(3) . ?
C135 H13K 0.9900 . ?
C135 H13L 0.9900 . ?
C136 H13M 0.9900 . ?
C136 H13N 0.9900 . ?
C137 C142 1.531(3) . ?
C137 C138 1.537(3) . ?
C137 H137 1.0000 . ?
C138 C139 1.522(3) . ?
C138 H13I 0.9900 . ?
C138 H13J 0.9900 . ?
C139 C140 1.524(3) . ?
C139 H13G 0.9900 . ?
C139 H13H 0.9900 . ?
C140 C141 1.527(3) . ?
C140 H14K 0.9900 . ?
C140 H14L 0.9900 . ?
C141 C142 1.531(3) . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C142 H14G 0.9900 . ?
C142 H14H 0.9900 . ?
C143 C144 1.512(3) . ?
C143 H14O 0.9900 . ?
C143 H14P 0.9900 . ?
C144 C145 1.521(3) . ?
C144 H14A 0.9900 . ?
C144 H14B 0.9900 . ?
C145 C146 1.512(3) . ?
C145 H14U 0.9900 . ?
C145 H14V 0.9900 . ?
C146 H14M 0.9900 . ?
C146 H14N 0.9900 . ?
C147 C48A 1.407(5) . ?
C147 C148 1.456(4) . ?
C147 H14I 0.9900 . ?
C147 H14J 0.9900 . ?
C148 C149 1.518(5) . ?
C148 H14Q 0.9900 . ?
C148 H14R 0.9900 . ?
C149 C150 1.453(4) . ?
C149 H14S 0.9900 . ?
C149 H14T 0.9900 . ?
C150 C49A 1.555(5) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C48A C49A 1.521(6) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A H49A 0.9900 . ?
C49A H49B 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
N2 Ca1 N1 132.23(5) . . ?
N2 Ca1 O1 68.27(5) . . ?
N1 Ca1 O1 67.89(5) . . ?
N2 Ca1 O2 99.33(6) . . ?
N1 Ca1 O2 97.62(5) . . ?
O1 Ca1 O2 88.55(5) . . ?
N2 Ca1 O3 113.96(5) . . ?
N1 Ca1 O3 106.53(5) . . ?
O1 Ca1 O3 170.62(5) . . ?
O2 Ca1 O3 99.85(5) . . ?
C13 O1 C1 119.00(13) . . ?
C13 O1 Ca1 119.61(10) . . ?
C1 O1 Ca1 121.23(10) . . ?
C2 N1 C20 119.53(15) . . ?
C2 N1 Ca1 120.42(11) . . ?
C20 N1 Ca1 119.86(11) . . ?
C6 C1 O1 122.44(16) . . ?
C6 C1 C2 124.76(16) . . ?
O1 C1 C2 112.80(15) . . ?
N4 Ca2 O6 102.13(6) . . ?
N4 Ca2 N3 134.12(5) . . ?
O6 Ca2 N3 111.27(5) . . ?
N4 Ca2 O4 68.58(5) . . ?
O6 Ca2 O4 155.03(6) . . ?
N3 Ca2 O4 67.87(5) . . ?
N4 Ca2 O5 102.98(5) . . ?
O6 Ca2 O5 97.88(5) . . ?
N3 Ca2 O5 102.59(5) . . ?
O4 Ca2 O5 106.72(4) . . ?
N4 Ca2 C77 114.38(5) . . ?
O6 Ca2 C77 131.23(5) . . ?
N3 Ca2 C77 21.49(5) . . ?
O4 Ca2 C77 46.60(4) . . ?
O5 Ca2 C77 103.85(4) . . ?
C71 O2 C68 109.74(15) . . ?
C71 O2 Ca1 129.86(12) . . ?
C68 O2 Ca1 120.34(11) . . ?
C12 N2 C44 120.96(15) . . ?
C12 N2 Ca1 118.62(12) . . ?
C44 N2 Ca1 119.64(11) . . ?
N1 C2 C3 127.14(16) . . ?
N1 C2 C1 117.58(16) . . ?
C3 C2 C1 115.28(16) . . ?
C75 O3 C72 107.04(19) . . ?
C75 O3 Ca1 128.46(14) . . ?
C72 O3 Ca1 123.87(15) . . ?
C77 N3 C95 121.71(14) . . ?
C77 N3 Ca2 120.18(11) . . ?
C95 N3 Ca2 114.98(10) . . ?
C4 C3 C2 121.73(17) . . ?
C4 C3 H2 119.1 . . ?
C2 C3 H2 119.1 . . ?
C76 O4 C88 118.91(13) . . ?
C76 O4 Ca2 120.81(10) . . ?
C88 O4 Ca2 120.20(10) . . ?
C87 N4 C119 119.17(14) . . ?
C87 N4 Ca2 119.81(11) . . ?
C119 N4 Ca2 121.02(11) . . ?
C5 C4 C3 120.16(17) . . ?
C5 C4 C14 120.37(17) . . ?
C3 C4 C14 119.45(18) . . ?
C146 O5 C143 109.60(15) . . ?
C146 O5 Ca2 133.97(11) . . ?
C143 O5 Ca2 116.42(11) . . ?
C4 C5 C6 120.91(17) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C150 O6 C147 108.39(15) . . ?
C150 O6 Ca2 127.39(12) . . ?
C147 O6 Ca2 124.18(12) . . ?
C1 C6 C5 117.07(17) . . ?
C1 C6 C7 121.47(16) . . ?
C5 C6 C7 121.40(16) . . ?
C6 C7 C8 111.19(14) . . ?
C6 C7 C17 109.97(16) . . ?
C8 C7 C17 108.85(16) . . ?
C6 C7 C16 108.24(16) . . ?
C8 C7 C16 109.12(16) . . ?
C17 C7 C16 109.44(19) . . ?
C13 C8 C9 116.96(16) . . ?
C13 C8 C7 121.71(16) . . ?
C9 C8 C7 121.30(15) . . ?
C10 C9 C8 121.15(16) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.94(17) . . ?
C9 C10 C18 120.23(17) . . ?
C11 C10 C18 119.75(17) . . ?
C10 C11 C12 121.68(17) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
N2 C12 C11 126.84(16) . . ?
N2 C12 C13 117.76(16) . . ?
C11 C12 C13 115.40(16) . . ?
C8 C13 O1 122.27(16) . . ?
C8 C13 C12 124.64(16) . . ?
O1 C13 C12 113.04(15) . . ?
C15 C14 C4 112.78(19) . . ?
C15 C14 H14C 109.0 . . ?
C4 C14 H14C 109.0 . . ?
C15 C14 H14D 109.0 . . ?
C4 C14 H14D 109.0 . . ?
H14C C14 H14D 107.8 . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 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 . . ?
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 . . ?
C10 C18 C19 112.18(16) . . ?
C10 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C10 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.79(16) . . ?
C25 C20 N1 120.74(16) . . ?
C21 C20 N1 120.08(16) . . ?
C22 C21 C20 119.31(17) . . ?
C22 C21 C26 120.08(17) . . ?
C20 C21 C26 120.59(16) . . ?
C23 C22 C21 122.50(18) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C24 C23 C22 117.31(17) . . ?
C24 C23 C32 120.04(16) . . ?
C22 C23 C32 122.59(17) . . ?
C23 C24 C25 122.68(17) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 119.22(17) . . ?
C24 C25 C38 119.81(16) . . ?
C20 C25 C38 120.96(16) . . ?
C27 C26 C21 110.04(18) . . ?
C27 C26 C31 109.34(17) . . ?
C21 C26 C31 115.19(17) . . ?
C27 C26 H26 107.3 . . ?
C21 C26 H26 107.3 . . ?
C31 C26 H26 107.3 . . ?
C26 C27 C28 112.1(2) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 111.88(19) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 110.0(2) . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 C31 111.58(19) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C26 C31 C30 112.34(18) . . ?
C26 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C26 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C23 C32 C37 110.73(16) . . ?
C23 C32 C33 113.98(16) . . ?
C37 C32 C33 109.21(16) . . ?
C23 C32 H32 107.6 . . ?
C37 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 C34 111.96(17) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 111.09(17) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 110.20(17) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 111.31(17) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C32 C37 C36 112.03(18) . . ?
C32 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C32 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C43 C38 C25 112.89(17) . . ?
C43 C38 C39 110.78(19) . . ?
C25 C38 C39 111.59(16) . . ?
C43 C38 H38 107.1 . . ?
C25 C38 H38 107.1 . . ?
C39 C38 H38 107.1 . . ?
C38 C39 C40 112.1(2) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.6(2) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 110.5(2) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C43 112.2(2) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C38 C43 C42 112.4(2) . . ?
C38 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C38 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C49 C44 C45 118.16(17) . . ?
C49 C44 N2 120.26(17) . . ?
C45 C44 N2 121.08(16) . . ?
C46 C45 C44 119.33(17) . . ?
C46 C45 C50 119.39(17) . . ?
C44 C45 C50 121.28(17) . . ?
C47 C46 C45 122.53(18) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C48 C47 C46 117.03(17) . . ?
C48 C47 C56 119.22(17) . . ?
C46 C47 C56 123.63(17) . . ?
C47 C48 C49 122.71(17) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C48 C49 C44 119.43(17) . . ?
C48 C49 C62 119.43(16) . . ?
C44 C49 C62 120.92(16) . . ?
C45 C50 C55 114.53(17) . . ?
C45 C50 C51 109.97(17) . . ?
C55 C50 C51 107.5(2) . . ?
C45 C50 H50 108.2 . . ?
C55 C50 H50 108.2 . . ?
C51 C50 H50 108.2 . . ?
C52 C51 C50 110.9(2) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 109.4(2) . . ?
C53 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C52 C53 C54 113.0(2) . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 107.8(2) . . ?
C53 C54 H54A 110.1 . . ?
C55 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
C55 C54 H54B 110.1 . . ?
H54A C54 H54B 108.5 . . ?
C50 C55 C54 111.5(2) . . ?
C50 C55 H55A 109.3 . . ?
C54 C55 H55A 109.3 . . ?
C50 C55 H55B 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C57 C56 C47 115.60(17) . . ?
C57 C56 C61 109.1(2) . . ?
C47 C56 C61 108.88(18) . . ?
C57 C56 H56 107.6 . . ?
C47 C56 H56 107.6 . . ?
C61 C56 H56 107.6 . . ?
C56 C57 C58 111.62(19) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 110.6(2) . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 C58 113.4(2) . . ?
C60 C59 H59A 108.9 . . ?
C58 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 C61 110.6(2) . . ?
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 . . ?
C60 C61 C56 112.8(2) . . ?
C60 C61 H61A 109.0 . . ?
C56 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
C56 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C49 C62 C67 114.16(16) . . ?
C49 C62 C63 108.63(16) . . ?
C67 C62 C63 110.12(16) . . ?
C49 C62 H62 107.9 . . ?
C67 C62 H62 107.9 . . ?
C63 C62 H62 107.9 . . ?
C64 C63 C62 112.77(18) . . ?
C64 C63 H63A 109.0 . . ?
C62 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C63 110.66(17) . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 110.48(17) . . ?
C64 C65 H65A 109.6 . . ?
C66 C65 H65A 109.6 . . ?
C64 C65 H65B 109.6 . . ?
C66 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C67 111.06(17) . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 C62 112.54(17) . . ?
C66 C67 H67A 109.1 . . ?
C62 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C62 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
O2 C68 C69 106.22(15) . . ?
O2 C68 H68A 110.5 . . ?
C69 C68 H68A 110.5 . . ?
O2 C68 H68B 110.5 . . ?
C69 C68 H68B 110.5 . . ?
H68A C68 H68B 108.7 . . ?
C68 C69 C70 103.24(17) . . ?
C68 C69 H69A 111.1 . . ?
C70 C69 H69A 111.1 . . ?
C68 C69 H69B 111.1 . . ?
C70 C69 H69B 111.1 . . ?
H69A C69 H69B 109.1 . . ?
C71 C70 C69 102.63(16) . . ?
C71 C70 H70A 111.2 . . ?
C69 C70 H70A 111.2 . . ?
C71 C70 H70B 111.2 . . ?
C69 C70 H70B 111.2 . . ?
H70A C70 H70B 109.2 . . ?
O2 C71 C70 105.00(16) . . ?
O2 C71 H71A 110.7 . . ?
C70 C71 H71A 110.7 . . ?
O2 C71 H71B 110.7 . . ?
C70 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
O3 C72 C73 109.0(2) . . ?
O3 C72 H72A 109.9 . . ?
C73 C72 H72A 109.9 . . ?
O3 C72 H72B 109.9 . . ?
C73 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
C72 C73 C74 104.3(2) . . ?
C72 C73 H73A 110.9 . . ?
C74 C73 H73A 110.9 . . ?
C72 C73 H73B 110.9 . . ?
C74 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C73 C74 C75 103.8(2) . . ?
C73 C74 H74A 111.0 . . ?
C75 C74 H74A 111.0 . . ?
C73 C74 H74B 111.0 . . ?
C75 C74 H74B 111.0 . . ?
H74A C74 H74B 109.0 . . ?
O3 C75 C74 103.9(2) . . ?
O3 C75 H3A 111.0 . . ?
C74 C75 H3A 111.0 . . ?
O3 C75 H3B 111.0 . . ?
C74 C75 H3B 111.0 . . ?
H3A C75 H3B 109.0 . . ?
C81 C76 O4 122.87(15) . . ?
C81 C76 C77 123.95(15) . . ?
O4 C76 C77 113.07(14) . . ?
N3 C77 C78 126.88(16) . . ?
N3 C77 C76 117.35(15) . . ?
C78 C77 C76 115.77(15) . . ?
N3 C77 Ca2 38.33(8) . . ?
C78 C77 Ca2 164.34(12) . . ?
C76 C77 Ca2 79.27(10) . . ?
C79 C78 C77 121.77(16) . . ?
C79 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
C80 C79 C78 119.50(16) . . ?
C80 C79 C89 120.49(16) . . ?
C78 C79 C89 120.00(16) . . ?
C79 C80 C81 121.44(16) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 H80 119.3 . . ?
C76 C81 C80 117.34(16) . . ?
C76 C81 C82 122.00(15) . . ?
C80 C81 C82 120.54(15) . . ?
C83 C82 C81 111.07(14) . . ?
C83 C82 C91 110.67(14) . . ?
C81 C82 C91 109.88(15) . . ?
C83 C82 C92 107.94(14) . . ?
C81 C82 C92 108.11(14) . . ?
C91 C82 C92 109.10(15) . . ?
C88 C83 C84 117.25(16) . . ?
C88 C83 C82 122.50(15) . . ?
C84 C83 C82 120.10(15) . . ?
C85 C84 C83 120.92(16) . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C84 C85 C86 120.00(16) . . ?
C84 C85 C93 120.55(16) . . ?
C86 C85 C93 119.45(16) . . ?
C85 C86 C87 122.12(16) . . ?
C85 C86 H86 118.9 . . ?
C87 C86 H86 118.9 . . ?
N4 C87 C86 126.68(16) . . ?
N4 C87 C88 118.27(15) . . ?
C86 C87 C88 115.01(16) . . ?
C83 C88 O4 122.38(15) . . ?
C83 C88 C87 124.68(16) . . ?
O4 C88 C87 112.88(14) . . ?
C79 C89 C90 113.81(16) . . ?
C79 C89 H89A 108.8 . . ?
C90 C89 H89A 108.8 . . ?
C79 C89 H89B 108.8 . . ?
C90 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C82 C91 H91A 109.5 . . ?
C82 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C82 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C82 C92 H92A 109.5 . . ?
C82 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C82 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C85 C93 C94 112.35(16) . . ?
C85 C93 H93A 109.1 . . ?
C94 C93 H93A 109.1 . . ?
C85 C93 H93B 109.1 . . ?
C94 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C100 C95 N3 121.71(15) . . ?
C100 C95 C96 118.18(15) . . ?
N3 C95 C96 119.37(15) . . ?
C97 C96 C95 119.14(16) . . ?
C97 C96 C101 121.81(16) . . ?
C95 C96 C101 119.01(15) . . ?
C98 C97 C96 122.69(17) . . ?
C98 C97 H97 118.7 . . ?
C96 C97 H97 118.7 . . ?
C99 C98 C97 117.03(16) . . ?
C99 C98 C107 120.90(17) . . ?
C97 C98 C107 122.05(16) . . ?
C98 C99 C100 122.83(17) . . ?
C98 C99 H99 118.6 . . ?
C100 C99 H99 118.6 . . ?
C99 C100 C95 119.45(16) . . ?
C99 C100 C113 117.81(16) . . ?
C95 C100 C113 122.73(15) . . ?
C96 C101 C106 114.47(15) . . ?
C96 C101 C102 109.94(14) . . ?
C106 C101 C102 109.41(15) . . ?
C96 C101 H101 107.6 . . ?
C106 C101 H101 107.6 . . ?
C102 C101 H101 107.6 . . ?
C103 C102 C101 112.54(15) . . ?
C103 C102 H10C 109.1 . . ?
C101 C102 H10C 109.1 . . ?
C103 C102 H10D 109.1 . . ?
C101 C102 H10D 109.1 . . ?
H10C C102 H10D 107.8 . . ?
C104 C103 C102 111.14(17) . . ?
C104 C103 H10E 109.4 . . ?
C102 C103 H10E 109.4 . . ?
C104 C103 H10F 109.4 . . ?
C102 C103 H10F 109.4 . . ?
H10E C103 H10F 108.0 . . ?
C105 C104 C103 110.11(17) . . ?
C105 C104 H10I 109.6 . . ?
C103 C104 H10I 109.6 . . ?
C105 C104 H10J 109.6 . . ?
C103 C104 H10J 109.6 . . ?
H10I C104 H10J 108.2 . . ?
C104 C105 C106 111.40(17) . . ?
C104 C105 H10G 109.3 . . ?
C106 C105 H10G 109.3 . . ?
C104 C105 H10H 109.3 . . ?
C106 C105 H10H 109.3 . . ?
H10G C105 H10H 108.0 . . ?
C101 C106 C105 111.86(16) . . ?
C101 C106 H10A 109.2 . . ?
C105 C106 H10A 109.2 . . ?
C101 C106 H10B 109.2 . . ?
C105 C106 H10B 109.2 . . ?
H10A C106 H10B 107.9 . . ?
C98 C107 C108 113.49(15) . . ?
C98 C107 C112 111.31(16) . . ?
C108 C107 C112 109.38(17) . . ?
C98 C107 H107 107.5 . . ?
C108 C107 H107 107.5 . . ?
C112 C107 H107 107.5 . . ?
C109 C108 C107 111.80(16) . . ?
C109 C108 H10M 109.3 . . ?
C107 C108 H10M 109.3 . . ?
C109 C108 H10N 109.3 . . ?
C107 C108 H10N 109.3 . . ?
H10M C108 H10N 107.9 . . ?
C110 C109 C108 111.10(17) . . ?
C110 C109 H10K 109.4 . . ?
C108 C109 H10K 109.4 . . ?
C110 C109 H10L 109.4 . . ?
C108 C109 H10L 109.4 . . ?
H10K C109 H10L 108.0 . . ?
C109 C110 C111 111.93(18) . . ?
C109 C110 H11C 109.2 . . ?
C111 C110 H11C 109.2 . . ?
C109 C110 H11D 109.2 . . ?
C111 C110 H11D 109.2 . . ?
H11C C110 H11D 107.9 . . ?
C110 C111 C112 111.50(18) . . ?
C110 C111 H11E 109.3 . . ?
C112 C111 H11E 109.3 . . ?
C110 C111 H11F 109.3 . . ?
C112 C111 H11F 109.3 . . ?
H11E C111 H11F 108.0 . . ?
C111 C112 C107 112.20(18) . . ?
C111 C112 H11A 109.2 . . ?
C107 C112 H11A 109.2 . . ?
C111 C112 H11B 109.2 . . ?
C107 C112 H11B 109.2 . . ?
H11A C112 H11B 107.9 . . ?
C100 C113 C118 113.06(15) . . ?
C100 C113 C114 110.50(15) . . ?
C118 C113 C114 110.36(15) . . ?
C100 C113 H113 107.6 . . ?
C118 C113 H113 107.6 . . ?
C114 C113 H113 107.6 . . ?
C115 C114 C113 111.45(16) . . ?
C115 C114 H11K 109.3 . . ?
C113 C114 H11K 109.3 . . ?
C115 C114 H11L 109.3 . . ?
C113 C114 H11L 109.3 . . ?
H11K C114 H11L 108.0 . . ?
C116 C115 C114 110.75(16) . . ?
C116 C115 H11O 109.5 . . ?
C114 C115 H11O 109.5 . . ?
C116 C115 H11P 109.5 . . ?
C114 C115 H11P 109.5 . . ?
H11O C115 H11P 108.1 . . ?
C117 C116 C115 111.17(16) . . ?
C117 C116 H11I 109.4 . . ?
C115 C116 H11I 109.4 . . ?
C117 C116 H11J 109.4 . . ?
C115 C116 H11J 109.4 . . ?
H11I C116 H11J 108.0 . . ?
C116 C117 C118 111.09(16) . . ?
C116 C117 H11M 109.4 . . ?
C118 C117 H11M 109.4 . . ?
C116 C117 H11N 109.4 . . ?
C118 C117 H11N 109.4 . . ?
H11M C117 H11N 108.0 . . ?
C117 C118 C113 111.27(15) . . ?
C117 C118 H11G 109.4 . . ?
C113 C118 H11G 109.4 . . ?
C117 C118 H11H 109.4 . . ?
C113 C118 H11H 109.4 . . ?
H11G C118 H11H 108.0 . . ?
C124 C119 C120 118.43(16) . . ?
C124 C119 N4 122.13(16) . . ?
C120 C119 N4 119.13(16) . . ?
C121 C120 C119 119.36(17) . . ?
C121 C120 C125 120.12(16) . . ?
C119 C120 C125 120.51(16) . . ?
C122 C121 C120 122.93(18) . . ?
C122 C121 H121 118.5 . . ?
C120 C121 H121 118.5 . . ?
C121 C122 C123 117.10(17) . . ?
C121 C122 C131 119.84(17) . . ?
C123 C122 C131 123.06(17) . . ?
C122 C123 C124 122.55(18) . . ?
C122 C123 H123 118.7 . . ?
C124 C123 H123 118.7 . . ?
C123 C124 C119 119.53(17) . . ?
C123 C124 C137 119.32(16) . . ?
C119 C124 C137 121.13(16) . . ?
C120 C125 C126 114.03(15) . . ?
C120 C125 C130 111.68(16) . . ?
C126 C125 C130 108.99(15) . . ?
C120 C125 H125 107.3 . . ?
C126 C125 H125 107.3 . . ?
C130 C125 H125 107.3 . . ?
C127 C126 C125 111.89(16) . . ?
C127 C126 H12A 109.2 . . ?
C125 C126 H12A 109.2 . . ?
C127 C126 H12B 109.2 . . ?
C125 C126 H12B 109.2 . . ?
H12A C126 H12B 107.9 . . ?
C126 C127 C128 111.10(17) . . ?
C126 C127 H12C 109.4 . . ?
C128 C127 H12C 109.4 . . ?
C126 C127 H12D 109.4 . . ?
C128 C127 H12D 109.4 . . ?
H12C C127 H12D 108.0 . . ?
C129 C128 C127 111.88(17) . . ?
C129 C128 H12E 109.2 . . ?
C127 C128 H12E 109.2 . . ?
C129 C128 H12F 109.2 . . ?
C127 C128 H12F 109.2 . . ?
H12E C128 H12F 107.9 . . ?
C128 C129 C130 111.67(17) . . ?
C128 C129 H12G 109.3 . . ?
C130 C129 H12G 109.3 . . ?
C128 C129 H12H 109.3 . . ?
C130 C129 H12H 109.3 . . ?
H12G C129 H12H 107.9 . . ?
C129 C130 C125 111.02(17) . . ?
C129 C130 H13A 109.4 . . ?
C125 C130 H13A 109.4 . . ?
C129 C130 H13B 109.4 . . ?
C125 C130 H13B 109.4 . . ?
H13A C130 H13B 108.0 . . ?
C136 C131 C122 113.29(17) . . ?
C136 C131 C132 110.82(18) . . ?
C122 C131 C132 112.16(17) . . ?
C136 C131 H131 106.7 . . ?
C122 C131 H131 106.7 . . ?
C132 C131 H131 106.7 . . ?
C131 C132 C133 111.82(19) . . ?
C131 C132 H13C 109.3 . . ?
C133 C132 H13C 109.3 . . ?
C131 C132 H13D 109.3 . . ?
C133 C132 H13D 109.3 . . ?
H13C C132 H13D 107.9 . . ?
C134 C133 C132 111.4(2) . . ?
C134 C133 H13O 109.4 . . ?
C132 C133 H13O 109.4 . . ?
C134 C133 H13P 109.4 . . ?
C132 C133 H13P 109.4 . . ?
H13O C133 H13P 108.0 . . ?
C135 C134 C133 111.63(19) . . ?
C135 C134 H13E 109.3 . . ?
C133 C134 H13E 109.3 . . ?
C135 C134 H13F 109.3 . . ?
C133 C134 H13F 109.3 . . ?
H13E C134 H13F 108.0 . . ?
C134 C135 C136 111.3(2) . . ?
C134 C135 H13K 109.4 . . ?
C136 C135 H13K 109.4 . . ?
C134 C135 H13L 109.4 . . ?
C136 C135 H13L 109.4 . . ?
H13K C135 H13L 108.0 . . ?
C131 C136 C135 111.71(19) . . ?
C131 C136 H13M 109.3 . . ?
C135 C136 H13M 109.3 . . ?
C131 C136 H13N 109.3 . . ?
C135 C136 H13N 109.3 . . ?
H13M C136 H13N 107.9 . . ?
C124 C137 C142 113.88(15) . . ?
C124 C137 C138 111.11(16) . . ?
C142 C137 C138 108.70(15) . . ?
C124 C137 H137 107.6 . . ?
C142 C137 H137 107.6 . . ?
C138 C137 H137 107.6 . . ?
C139 C138 C137 110.74(17) . . ?
C139 C138 H13I 109.5 . . ?
C137 C138 H13I 109.5 . . ?
C139 C138 H13J 109.5 . . ?
C137 C138 H13J 109.5 . . ?
H13I C138 H13J 108.1 . . ?
C138 C139 C140 110.57(17) . . ?
C138 C139 H13G 109.5 . . ?
C140 C139 H13G 109.5 . . ?
C138 C139 H13H 109.5 . . ?
C140 C139 H13H 109.5 . . ?
H13G C139 H13H 108.1 . . ?
C139 C140 C141 111.62(18) . . ?
C139 C140 H14K 109.3 . . ?
C141 C140 H14K 109.3 . . ?
C139 C140 H14L 109.3 . . ?
C141 C140 H14L 109.3 . . ?
H14K C140 H14L 108.0 . . ?
C140 C141 C142 112.26(18) . . ?
C140 C141 H14E 109.2 . . ?
C142 C141 H14E 109.2 . . ?
C140 C141 H14F 109.2 . . ?
C142 C141 H14F 109.2 . . ?
H14E C141 H14F 107.9 . . ?
C141 C142 C137 111.60(16) . . ?
C141 C142 H14G 109.3 . . ?
C137 C142 H14G 109.3 . . ?
C141 C142 H14H 109.3 . . ?
C137 C142 H14H 109.3 . . ?
H14G C142 H14H 108.0 . . ?
O5 C143 C144 105.96(17) . . ?
O5 C143 H14O 110.5 . . ?
C144 C143 H14O 110.5 . . ?
O5 C143 H14P 110.5 . . ?
C144 C143 H14P 110.5 . . ?
H14O C143 H14P 108.7 . . ?
C143 C144 C145 102.80(17) . . ?
C143 C144 H14A 111.2 . . ?
C145 C144 H14A 111.2 . . ?
C143 C144 H14B 111.2 . . ?
C145 C144 H14B 111.2 . . ?
H14A C144 H14B 109.1 . . ?
C146 C145 C144 103.06(16) . . ?
C146 C145 H14U 111.2 . . ?
C144 C145 H14U 111.2 . . ?
C146 C145 H14V 111.2 . . ?
C144 C145 H14V 111.2 . . ?
H14U C145 H14V 109.1 . . ?
O5 C146 C145 106.23(16) . . ?
O5 C146 H14M 110.5 . . ?
C145 C146 H14M 110.5 . . ?
O5 C146 H14N 110.5 . . ?
C145 C146 H14N 110.5 . . ?
H14M C146 H14N 108.7 . . ?
C48A C147 O6 106.8(3) . . ?
O6 C147 C148 106.9(2) . . ?
O6 C147 H14I 110.3 . . ?
C148 C147 H14I 110.3 . . ?
O6 C147 H14J 110.3 . . ?
C148 C147 H14J 110.3 . . ?
H14I C147 H14J 108.6 . . ?
C147 C148 C149 104.5(3) . . ?
C147 C148 H14Q 110.9 . . ?
C149 C148 H14Q 110.9 . . ?
C147 C148 H14R 110.9 . . ?
C149 C148 H14R 110.9 . . ?
H14Q C148 H14R 108.9 . . ?
C150 C149 C148 104.5(3) . . ?
C150 C149 H14S 110.9 . . ?
C148 C149 H14S 110.9 . . ?
C150 C149 H14T 110.9 . . ?
C148 C149 H14T 110.9 . . ?
H14S C149 H14T 108.9 . . ?
O6 C150 C149 108.0(2) . . ?
O6 C150 C49A 97.0(3) . . ?
O6 C150 H15A 110.1 . . ?
C149 C150 H15A 110.1 . . ?
O6 C150 H15B 110.1 . . ?
C149 C150 H15B 110.1 . . ?
H15A C150 H15B 108.4 . . ?
C147 C48A C49A 104.3(4) . . ?
C147 C48A H48A 110.9 . . ?
C49A C48A H48A 110.9 . . ?
C147 C48A H48B 110.9 . . ?
C49A C48A H48B 110.9 . . ?
H48A C48A H48B 108.9 . . ?
C48A C49A C150 107.4(4) . . ?
C48A C49A H49A 110.2 . . ?
C150 C49A H49A 110.2 . . ?
C48A C49A H49B 110.2 . . ?
C150 C49A H49B 110.2 . . ?
H49A C49A H49B 108.5 . . ?

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
C13 O1 C1 C6 -7.9(2) . . . . ?
Ca1 O1 C1 C6 176.86(12) . . . . ?
C13 O1 C1 C2 172.25(14) . . . . ?
Ca1 O1 C1 C2 -2.99(19) . . . . ?
C20 N1 C2 C3 2.9(3) . . . . ?
Ca1 N1 C2 C3 177.89(14) . . . . ?
C20 N1 C2 C1 -177.18(15) . . . . ?
Ca1 N1 C2 C1 -2.2(2) . . . . ?
C6 C1 C2 N1 -176.61(16) . . . . ?
O1 C1 C2 N1 3.2(2) . . . . ?
C6 C1 C2 C3 3.3(3) . . . . ?
O1 C1 C2 C3 -176.81(15) . . . . ?
N1 C2 C3 C4 178.59(17) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C2 C3 C4 C14 176.85(17) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C14 C4 C5 C6 -175.95(17) . . . . ?
O1 C1 C6 C5 177.61(15) . . . . ?
C2 C1 C6 C5 -2.6(3) . . . . ?
O1 C1 C6 C7 -5.3(3) . . . . ?
C2 C1 C6 C7 174.53(16) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C7 -177.36(17) . . . . ?
C1 C6 C7 C8 12.4(2) . . . . ?
C5 C6 C7 C8 -170.61(16) . . . . ?
C1 C6 C7 C17 133.1(2) . . . . ?
C5 C6 C7 C17 -50.0(2) . . . . ?
C1 C6 C7 C16 -107.4(2) . . . . ?
C5 C6 C7 C16 69.5(2) . . . . ?
C6 C7 C8 C13 -7.7(2) . . . . ?
C17 C7 C8 C13 -129.0(2) . . . . ?
C16 C7 C8 C13 111.6(2) . . . . ?
C6 C7 C8 C9 170.67(16) . . . . ?
C17 C7 C8 C9 49.4(2) . . . . ?
C16 C7 C8 C9 -70.0(2) . . . . ?
C13 C8 C9 C10 2.4(3) . . . . ?
C7 C8 C9 C10 -176.07(16) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C8 C9 C10 C18 177.91(16) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C18 C10 C11 C12 -178.62(17) . . . . ?
C44 N2 C12 C11 -24.7(3) . . . . ?
Ca1 N2 C12 C11 165.46(14) . . . . ?
C44 N2 C12 C13 155.19(16) . . . . ?
Ca1 N2 C12 C13 -14.6(2) . . . . ?
C10 C11 C12 N2 178.96(17) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C9 C8 C13 O1 177.08(15) . . . . ?
C7 C8 C13 O1 -4.5(3) . . . . ?
C9 C8 C13 C12 -5.7(3) . . . . ?
C7 C8 C13 C12 172.78(16) . . . . ?
C1 O1 C13 C8 12.9(2) . . . . ?
Ca1 O1 C13 C8 -171.78(13) . . . . ?
C1 O1 C13 C12 -164.65(14) . . . . ?
Ca1 O1 C13 C12 10.67(19) . . . . ?
N2 C12 C13 C8 -174.97(17) . . . . ?
C11 C12 C13 C8 4.9(3) . . . . ?
N2 C12 C13 O1 2.5(2) . . . . ?
C11 C12 C13 O1 -177.57(15) . . . . ?
C5 C4 C14 C15 97.5(3) . . . . ?
C3 C4 C14 C15 -80.5(3) . . . . ?
C9 C10 C18 C19 -100.8(2) . . . . ?
C11 C10 C18 C19 75.8(2) . . . . ?
C2 N1 C20 C25 82.5(2) . . . . ?
Ca1 N1 C20 C25 -92.52(18) . . . . ?
C2 N1 C20 C21 -104.7(2) . . . . ?
Ca1 N1 C20 C21 80.23(19) . . . . ?
C25 C20 C21 C22 4.2(3) . . . . ?
N1 C20 C21 C22 -168.74(17) . . . . ?
C25 C20 C21 C26 -174.26(18) . . . . ?
N1 C20 C21 C26 12.9(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C26 C21 C22 C23 177.82(19) . . . . ?
C21 C22 C23 C24 -2.7(3) . . . . ?
C21 C22 C23 C32 174.47(19) . . . . ?
C22 C23 C24 C25 2.4(3) . . . . ?
C32 C23 C24 C25 -174.79(17) . . . . ?
C23 C24 C25 C20 1.1(3) . . . . ?
C23 C24 C25 C38 -179.32(17) . . . . ?
C21 C20 C25 C24 -4.4(3) . . . . ?
N1 C20 C25 C24 168.46(16) . . . . ?
C21 C20 C25 C38 176.03(17) . . . . ?
N1 C20 C25 C38 -11.1(3) . . . . ?
C22 C21 C26 C27 -94.1(2) . . . . ?
C20 C21 C26 C27 84.3(2) . . . . ?
C22 C21 C26 C31 30.0(3) . . . . ?
C20 C21 C26 C31 -151.60(18) . . . . ?
C21 C26 C27 C28 -178.04(18) . . . . ?
C31 C26 C27 C28 54.5(2) . . . . ?
C26 C27 C28 C29 -56.5(3) . . . . ?
C27 C28 C29 C30 55.6(3) . . . . ?
C28 C29 C30 C31 -55.4(3) . . . . ?
C27 C26 C31 C30 -54.6(2) . . . . ?
C21 C26 C31 C30 -179.13(18) . . . . ?
C29 C30 C31 C26 56.2(2) . . . . ?
C24 C23 C32 C37 82.1(2) . . . . ?
C22 C23 C32 C37 -94.9(2) . . . . ?
C24 C23 C32 C33 -154.26(18) . . . . ?
C22 C23 C32 C33 28.7(3) . . . . ?
C23 C32 C33 C34 -179.73(17) . . . . ?
C37 C32 C33 C34 -55.3(2) . . . . ?
C32 C33 C34 C35 57.2(2) . . . . ?
C33 C34 C35 C36 -56.7(2) . . . . ?
C34 C35 C36 C37 56.3(2) . . . . ?
C23 C32 C37 C36 -178.83(17) . . . . ?
C33 C32 C37 C36 54.9(2) . . . . ?
C35 C36 C37 C32 -56.5(3) . . . . ?
C24 C25 C38 C43 -67.4(2) . . . . ?
C20 C25 C38 C43 112.2(2) . . . . ?
C24 C25 C38 C39 58.1(2) . . . . ?
C20 C25 C38 C39 -122.3(2) . . . . ?
C43 C38 C39 C40 -52.8(3) . . . . ?
C25 C38 C39 C40 -179.5(2) . . . . ?
C38 C39 C40 C41 55.3(3) . . . . ?
C39 C40 C41 C42 -55.9(3) . . . . ?
C40 C41 C42 C43 55.5(3) . . . . ?
C25 C38 C43 C42 178.2(2) . . . . ?
C39 C38 C43 C42 52.2(3) . . . . ?
C41 C42 C43 C38 -54.4(4) . . . . ?
C12 N2 C44 C49 115.6(2) . . . . ?
Ca1 N2 C44 C49 -74.73(19) . . . . ?
C12 N2 C44 C45 -72.7(2) . . . . ?
Ca1 N2 C44 C45 96.97(18) . . . . ?
C49 C44 C45 C46 8.6(3) . . . . ?
N2 C44 C45 C46 -163.26(17) . . . . ?
C49 C44 C45 C50 -170.51(17) . . . . ?
N2 C44 C45 C50 17.6(3) . . . . ?
C44 C45 C46 C47 -1.6(3) . . . . ?
C50 C45 C46 C47 177.49(18) . . . . ?
C45 C46 C47 C48 -5.7(3) . . . . ?
C45 C46 C47 C56 170.27(19) . . . . ?
C46 C47 C48 C49 6.1(3) . . . . ?
C56 C47 C48 C49 -170.05(19) . . . . ?
C47 C48 C49 C44 0.9(3) . . . . ?
C47 C48 C49 C62 -173.87(18) . . . . ?
C45 C44 C49 C48 -8.2(3) . . . . ?
N2 C44 C49 C48 163.69(17) . . . . ?
C45 C44 C49 C62 166.40(17) . . . . ?
N2 C44 C49 C62 -21.7(3) . . . . ?
C46 C45 C50 C55 48.1(3) . . . . ?
C44 C45 C50 C55 -132.8(2) . . . . ?
C46 C45 C50 C51 -73.0(2) . . . . ?
C44 C45 C50 C51 106.1(2) . . . . ?
C45 C50 C51 C52 -176.3(2) . . . . ?
C55 C50 C51 C52 58.4(3) . . . . ?
C50 C51 C52 C53 -59.2(3) . . . . ?
C51 C52 C53 C54 60.2(3) . . . . ?
C52 C53 C54 C55 -58.5(3) . . . . ?
C45 C50 C55 C54 179.5(2) . . . . ?
C51 C50 C55 C54 -58.0(3) . . . . ?
C53 C54 C55 C50 57.8(3) . . . . ?
C48 C47 C56 C57 -158.7(2) . . . . ?
C46 C47 C56 C57 25.4(3) . . . . ?
C48 C47 C56 C61 78.1(2) . . . . ?
C46 C47 C56 C61 -97.8(2) . . . . ?
C47 C56 C57 C58 -177.9(2) . . . . ?
C61 C56 C57 C58 -54.8(3) . . . . ?
C56 C57 C58 C59 55.4(3) . . . . ?
C57 C58 C59 C60 -55.3(3) . . . . ?
C58 C59 C60 C61 54.9(3) . . . . ?
C59 C60 C61 C56 -54.8(3) . . . . ?
C57 C56 C61 C60 55.1(3) . . . . ?
C47 C56 C61 C60 -177.9(2) . . . . ?
C48 C49 C62 C67 -45.3(2) . . . . ?
C44 C49 C62 C67 140.05(18) . . . . ?
C48 C49 C62 C63 78.0(2) . . . . ?
C44 C49 C62 C63 -96.7(2) . . . . ?
C49 C62 C63 C64 -178.39(16) . . . . ?
C67 C62 C63 C64 -52.7(2) . . . . ?
C62 C63 C64 C65 56.2(2) . . . . ?
C63 C64 C65 C66 -57.7(2) . . . . ?
C64 C65 C66 C67 57.4(2) . . . . ?
C65 C66 C67 C62 -55.3(2) . . . . ?
C49 C62 C67 C66 174.58(16) . . . . ?
C63 C62 C67 C66 52.1(2) . . . . ?
C71 O2 C68 C69 0.2(2) . . . . ?
Ca1 O2 C68 C69 -177.27(12) . . . . ?
O2 C68 C69 C70 21.5(2) . . . . ?
C68 C69 C70 C71 -34.2(2) . . . . ?
C68 O2 C71 C70 -22.3(2) . . . . ?
Ca1 O2 C71 C70 154.86(14) . . . . ?
C69 C70 C71 O2 34.9(2) . . . . ?
C75 O3 C72 C73 15.2(4) . . . . ?
Ca1 O3 C72 C73 -173.2(2) . . . . ?
O3 C72 C73 C74 7.0(4) . . . . ?
C72 C73 C74 C75 -25.3(3) . . . . ?
C72 O3 C75 C74 -30.9(3) . . . . ?
Ca1 O3 C75 C74 158.07(16) . . . . ?
C73 C74 C75 O3 34.8(3) . . . . ?
C88 O4 C76 C81 -5.7(2) . . . . ?
Ca2 O4 C76 C81 177.55(12) . . . . ?
C88 O4 C76 C77 170.59(14) . . . . ?
Ca2 O4 C76 C77 -6.15(18) . . . . ?
C95 N3 C77 C78 28.3(3) . . . . ?
Ca2 N3 C77 C78 -172.75(13) . . . . ?
C95 N3 C77 C76 -151.93(16) . . . . ?
Ca2 N3 C77 C76 7.1(2) . . . . ?
C95 N3 C77 Ca2 -159.0(2) . . . . ?
C81 C76 C77 N3 175.69(16) . . . . ?
O4 C76 C77 N3 -0.6(2) . . . . ?
C81 C76 C77 C78 -4.5(2) . . . . ?
O4 C76 C77 C78 179.27(14) . . . . ?
C81 C76 C77 Ca2 -179.86(17) . . . . ?
O4 C76 C77 Ca2 3.88(11) . . . . ?
N3 C77 C78 C79 -179.88(16) . . . . ?
C76 C77 C78 C79 0.3(2) . . . . ?
Ca2 C77 C78 C79 163.3(3) . . . . ?
C77 C78 C79 C80 2.5(3) . . . . ?
C77 C78 C79 C89 -177.73(16) . . . . ?
C78 C79 C80 C81 -1.5(3) . . . . ?
C89 C79 C80 C81 178.77(16) . . . . ?
O4 C76 C81 C80 -178.59(15) . . . . ?
C77 C76 C81 C80 5.5(3) . . . . ?
O4 C76 C81 C82 5.2(3) . . . . ?
C77 C76 C81 C82 -170.67(16) . . . . ?
C79 C80 C81 C76 -2.4(3) . . . . ?
C79 C80 C81 C82 173.83(16) . . . . ?
C76 C81 C82 C83 -3.3(2) . . . . ?
C80 C81 C82 C83 -179.31(15) . . . . ?
C76 C81 C82 C91 -126.04(18) . . . . ?
C80 C81 C82 C91 57.9(2) . . . . ?
C76 C81 C82 C92 114.99(18) . . . . ?
C80 C81 C82 C92 -61.1(2) . . . . ?
C81 C82 C83 C88 2.3(2) . . . . ?
C91 C82 C83 C88 124.59(18) . . . . ?
C92 C82 C83 C88 -116.08(18) . . . . ?
C81 C82 C83 C84 177.62(15) . . . . ?
C91 C82 C83 C84 -60.0(2) . . . . ?
C92 C82 C83 C84 59.3(2) . . . . ?
C88 C83 C84 C85 1.7(3) . . . . ?
C82 C83 C84 C85 -173.85(16) . . . . ?
C83 C84 C85 C86 -0.8(3) . . . . ?
C83 C84 C85 C93 -179.76(17) . . . . ?
C84 C85 C86 C87 -0.5(3) . . . . ?
C93 C85 C86 C87 178.51(17) . . . . ?
C119 N4 C87 C86 -2.1(3) . . . . ?
Ca2 N4 C87 C86 178.57(14) . . . . ?
C119 N4 C87 C88 175.40(15) . . . . ?
Ca2 N4 C87 C88 -3.9(2) . . . . ?
C85 C86 C87 N4 178.25(17) . . . . ?
C85 C86 C87 C88 0.7(3) . . . . ?
C84 C83 C88 O4 -178.63(15) . . . . ?
C82 C83 C88 O4 -3.1(3) . . . . ?
C84 C83 C88 C87 -1.6(3) . . . . ?
C82 C83 C88 C87 173.89(16) . . . . ?
C76 O4 C88 C83 4.6(2) . . . . ?
Ca2 O4 C88 C83 -178.61(12) . . . . ?
C76 O4 C88 C87 -172.72(14) . . . . ?
Ca2 O4 C88 C87 4.04(18) . . . . ?
N4 C87 C88 C83 -177.39(16) . . . . ?
C86 C87 C88 C83 0.4(3) . . . . ?
N4 C87 C88 O4 -0.1(2) . . . . ?
C86 C87 C88 O4 177.70(14) . . . . ?
C80 C79 C89 C90 115.5(2) . . . . ?
C78 C79 C89 C90 -64.3(2) . . . . ?
C84 C85 C93 C94 110.0(2) . . . . ?
C86 C85 C93 C94 -68.9(2) . . . . ?
C77 N3 C95 C100 63.1(2) . . . . ?
Ca2 N3 C95 C100 -96.95(16) . . . . ?
C77 N3 C95 C96 -126.95(18) . . . . ?
Ca2 N3 C95 C96 73.04(17) . . . . ?
C100 C95 C96 C97 8.3(2) . . . . ?
N3 C95 C96 C97 -162.03(16) . . . . ?
C100 C95 C96 C101 -169.51(15) . . . . ?
N3 C95 C96 C101 20.1(2) . . . . ?
C95 C96 C97 C98 -2.2(3) . . . . ?
C101 C96 C97 C98 175.58(17) . . . . ?
C96 C97 C98 C99 -4.5(3) . . . . ?
C96 C97 C98 C107 173.75(17) . . . . ?
C97 C98 C99 C100 5.1(3) . . . . ?
C107 C98 C99 C100 -173.18(17) . . . . ?
C98 C99 C100 C95 1.1(3) . . . . ?
C98 C99 C100 C113 179.85(17) . . . . ?
N3 C95 C100 C99 162.31(16) . . . . ?
C96 C95 C100 C99 -7.8(2) . . . . ?
N3 C95 C100 C113 -16.4(3) . . . . ?
C96 C95 C100 C113 173.49(16) . . . . ?
C97 C96 C101 C106 11.9(2) . . . . ?
C95 C96 C101 C106 -170.29(16) . . . . ?
C97 C96 C101 C102 -111.67(19) . . . . ?
C95 C96 C101 C102 66.1(2) . . . . ?
C96 C101 C102 C103 -179.04(16) . . . . ?
C106 C101 C102 C103 54.5(2) . . . . ?
C101 C102 C103 C104 -56.3(2) . . . . ?
C102 C103 C104 C105 56.3(2) . . . . ?
C103 C104 C105 C106 -56.7(2) . . . . ?
C96 C101 C106 C105 -178.21(16) . . . . ?
C102 C101 C106 C105 -54.3(2) . . . . ?
C104 C105 C106 C101 56.8(2) . . . . ?
C99 C98 C107 C108 -57.1(2) . . . . ?
C97 C98 C107 C108 124.7(2) . . . . ?
C99 C98 C107 C112 66.8(2) . . . . ?
C97 C98 C107 C112 -111.4(2) . . . . ?
C98 C107 C108 C109 -178.70(17) . . . . ?
C112 C107 C108 C109 56.3(2) . . . . ?
C107 C108 C109 C110 -56.7(2) . . . . ?
C108 C109 C110 C111 54.7(2) . . . . ?
C109 C110 C111 C112 -53.6(3) . . . . ?
C110 C111 C112 C107 54.4(3) . . . . ?
C98 C107 C112 C111 178.58(18) . . . . ?
C108 C107 C112 C111 -55.2(2) . . . . ?
C99 C100 C113 C118 -62.0(2) . . . . ?
C95 C100 C113 C118 116.76(19) . . . . ?
C99 C100 C113 C114 62.3(2) . . . . ?
C95 C100 C113 C114 -118.98(18) . . . . ?
C100 C113 C114 C115 178.36(16) . . . . ?
C118 C113 C114 C115 -55.8(2) . . . . ?
C113 C114 C115 C116 56.3(2) . . . . ?
C114 C115 C116 C117 -56.2(2) . . . . ?
C115 C116 C117 C118 56.2(2) . . . . ?
C116 C117 C118 C113 -56.0(2) . . . . ?
C100 C113 C118 C117 179.82(15) . . . . ?
C114 C113 C118 C117 55.5(2) . . . . ?
C87 N4 C119 C124 83.4(2) . . . . ?
Ca2 N4 C119 C124 -97.33(18) . . . . ?
C87 N4 C119 C120 -103.1(2) . . . . ?
Ca2 N4 C119 C120 76.18(19) . . . . ?
C124 C119 C120 C121 2.8(3) . . . . ?
N4 C119 C120 C121 -170.96(17) . . . . ?
C124 C119 C120 C125 -176.51(17) . . . . ?
N4 C119 C120 C125 9.7(3) . . . . ?
C119 C120 C121 C122 -0.3(3) . . . . ?
C125 C120 C121 C122 178.98(18) . . . . ?
C120 C121 C122 C123 -2.1(3) . . . . ?
C120 C121 C122 C131 178.68(19) . . . . ?
C121 C122 C123 C124 2.0(3) . . . . ?
C131 C122 C123 C124 -178.76(18) . . . . ?
C122 C123 C124 C119 0.4(3) . . . . ?
C122 C123 C124 C137 -178.07(18) . . . . ?
C120 C119 C124 C123 -2.8(3) . . . . ?
N4 C119 C124 C123 170.72(17) . . . . ?
C120 C119 C124 C137 175.63(16) . . . . ?
N4 C119 C124 C137 -10.8(3) . . . . ?
C121 C120 C125 C126 23.3(3) . . . . ?
C119 C120 C125 C126 -157.42(17) . . . . ?
C121 C120 C125 C130 -100.8(2) . . . . ?
C119 C120 C125 C130 78.5(2) . . . . ?
C120 C125 C126 C127 176.58(16) . . . . ?
C130 C125 C126 C127 -57.9(2) . . . . ?
C125 C126 C127 C128 56.1(2) . . . . ?
C126 C127 C128 C129 -53.2(2) . . . . ?
C127 C128 C129 C130 53.6(2) . . . . ?
C128 C129 C130 C125 -56.1(2) . . . . ?
C120 C125 C130 C129 -175.66(16) . . . . ?
C126 C125 C130 C129 57.5(2) . . . . ?
C121 C122 C131 C136 -127.7(2) . . . . ?
C123 C122 C131 C136 53.1(3) . . . . ?
C121 C122 C131 C132 105.9(2) . . . . ?
C123 C122 C131 C132 -73.3(3) . . . . ?
C136 C131 C132 C133 54.4(3) . . . . ?
C122 C131 C132 C133 -177.87(19) . . . . ?
C131 C132 C133 C134 -54.4(3) . . . . ?
C132 C133 C134 C135 54.6(3) . . . . ?
C133 C134 C135 C136 -55.1(3) . . . . ?
C122 C131 C136 C135 178.0(2) . . . . ?
C132 C131 C136 C135 -54.9(3) . . . . ?
C134 C135 C136 C131 55.5(3) . . . . ?
C123 C124 C137 C142 -56.3(2) . . . . ?
C119 C124 C137 C142 125.28(18) . . . . ?
C123 C124 C137 C138 66.9(2) . . . . ?
C119 C124 C137 C138 -111.58(19) . . . . ?
C124 C137 C138 C139 173.80(16) . . . . ?
C142 C137 C138 C139 -60.1(2) . . . . ?
C137 C138 C139 C140 59.4(2) . . . . ?
C138 C139 C140 C141 -54.6(3) . . . . ?
C139 C140 C141 C142 51.9(2) . . . . ?
C140 C141 C142 C137 -53.7(2) . . . . ?
C124 C137 C142 C141 -178.64(16) . . . . ?
C138 C137 C142 C141 56.9(2) . . . . ?
C146 O5 C143 C144 -13.2(2) . . . . ?
Ca2 O5 C143 C144 165.91(13) . . . . ?
O5 C143 C144 C145 30.0(2) . . . . ?
C143 C144 C145 C146 -34.8(2) . . . . ?
C143 O5 C146 C145 -9.3(2) . . . . ?
Ca2 O5 C146 C145 171.82(12) . . . . ?
C144 C145 C146 O5 27.6(2) . . . . ?
C150 O6 C147 C48A -38.8(4) . . . . ?
Ca2 O6 C147 C48A 143.2(4) . . . . ?
C150 O6 C147 C148 12.4(3) . . . . ?
Ca2 O6 C147 C148 -165.5(2) . . . . ?
O6 C147 C148 C149 -24.7(4) . . . . ?
C147 C148 C149 C150 27.9(5) . . . . ?
C147 O6 C150 C149 5.8(4) . . . . ?
Ca2 O6 C150 C149 -176.3(3) . . . . ?
C147 O6 C150 C49A 39.4(4) . . . . ?
Ca2 O6 C150 C49A -142.7(4) . . . . ?
C148 C149 C150 O6 -20.7(5) . . . . ?
O6 C147 C48A C49A 17.4(7) . . . . ?
C147 C48A C49A C150 6.9(8) . . . . ?
O6 C150 C49A C48A -27.7(6) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.050



# start Validation Reply Form
_vrf_PLAT230_Cj1545              
;
PROBLEM: Hirshfeld Test Diff for C50 --C55 . 7.8 s.u.
RESPONSE: This arises due to apparent minor disorder of a cyclohexyl substituent.
This could not be successfully modelled, and consequently the carbon atoms of the 
cyclohexyl group were refined at full occupancy, leading to the Level B alert.  
;
_vrf_PLAT910_Cj1545              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 37 Note
RESPONSE: This arises due to hardware constrainsts of the diffractometer
used for the difrraction experiment.
;
# end Validation Reply Form


