# 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_p_a_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2070830'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H56 N2'
_chemical_formula_weight         781.04

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

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

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

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

_cell_length_a                   16.6713(8)
_cell_length_b                   16.2931(6)
_cell_length_c                   20.9884(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.2960(10)
_cell_angle_gamma                90
_cell_volume                     5499.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.054
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50782
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12546
_reflns_number_gt                8404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+1.0496P] 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         12546
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.77176(8) 0.27649(8) 0.90873(7) 0.0335(3) Uani 1 1 d . . . . .
N2 N 0.71059(9) 0.26542(8) 0.44113(7) 0.0364(3) Uani 1 1 d . . . . .
C1 C 0.52156(10) 0.05876(9) 0.68480(8) 0.0318(3) Uani 1 1 d . . . . .
C2 C 0.57099(10) 0.11540(9) 0.72757(8) 0.0312(3) Uani 1 1 d . . . . .
H2 H 0.5867 0.1646 0.7097 0.037 Uiso 1 1 calc R U . . .
C3 C 0.59819(9) 0.10263(9) 0.79536(8) 0.0299(3) Uani 1 1 d . . . . .
C4 C 0.57338(11) 0.03079(10) 0.82121(8) 0.0366(4) Uani 1 1 d . . . . .
H4 H 0.5911 0.0205 0.8674 0.044 Uiso 1 1 calc R U . . .
C5 C 0.52307(11) -0.02520(11) 0.77976(9) 0.0419(4) Uani 1 1 d . . . . .
H5 H 0.5058 -0.0735 0.7977 0.050 Uiso 1 1 calc R U . . .
C6 C 0.49757(11) -0.01163(10) 0.71228(9) 0.0386(4) Uani 1 1 d . . . . .
H6 H 0.4632 -0.0509 0.6844 0.046 Uiso 1 1 calc R U . . .
C7 C 0.65549(9) 0.16283(9) 0.83734(8) 0.0300(3) Uani 1 1 d . . . . .
C8 C 0.71914(10) 0.13903(10) 0.89122(8) 0.0330(4) Uani 1 1 d . . . . .
H8 H 0.7238 0.0832 0.9048 0.040 Uiso 1 1 calc R U . . .
C9 C 0.77607(10) 0.19633(10) 0.92546(8) 0.0328(4) Uani 1 1 d . . . . .
C10 C 0.65036(10) 0.24621(9) 0.82154(8) 0.0316(3) Uani 1 1 d . . . . .
H10 H 0.6065 0.2658 0.7861 0.038 Uiso 1 1 calc R U . . .
C11 C 0.70922(10) 0.30044(9) 0.85750(7) 0.0300(3) Uani 1 1 d . . . . .
C12 C 0.49767(10) 0.07451(9) 0.61286(8) 0.0323(4) Uani 1 1 d . . . . .
C13 C 0.55305(10) 0.11347(10) 0.58343(8) 0.0328(4) Uani 1 1 d . . . . .
H13 H 0.6067 0.1275 0.6101 0.039 Uiso 1 1 calc R U . . .
C14 C 0.53274(10) 0.13263(10) 0.51641(8) 0.0336(4) Uani 1 1 d . . . . .
C15 C 0.45375(11) 0.11055(11) 0.47790(9) 0.0387(4) Uani 1 1 d . . . . .
H15 H 0.4378 0.1237 0.4322 0.046 Uiso 1 1 calc R U . . .
C16 C 0.39882(11) 0.06990(11) 0.50568(9) 0.0422(4) Uani 1 1 d . . . . .
H16 H 0.3459 0.0540 0.4786 0.051 Uiso 1 1 calc R U . . .
C17 C 0.41981(10) 0.05185(10) 0.57270(9) 0.0383(4) Uani 1 1 d . . . . .
H17 H 0.3812 0.0241 0.5913 0.046 Uiso 1 1 calc R U . . .
C18 C 0.59351(10) 0.17618(10) 0.48860(8) 0.0333(4) Uani 1 1 d . . . . .
C19 C 0.56903(11) 0.23674(10) 0.44046(8) 0.0357(4) Uani 1 1 d . . . . .
H19 H 0.5117 0.2487 0.4229 0.043 Uiso 1 1 calc R U . . .
C20 C 0.62818(11) 0.27961(10) 0.41821(8) 0.0361(4) Uani 1 1 d . . . . .
C21 C 0.67864(10) 0.16099(10) 0.51114(8) 0.0353(4) Uani 1 1 d . . . . .
H21 H 0.6984 0.1194 0.5431 0.042 Uiso 1 1 calc R U . . .
C22 C 0.73446(10) 0.20650(10) 0.48698(8) 0.0346(4) Uani 1 1 d . . . . .
C23 C 0.84902(10) 0.17433(10) 0.98129(8) 0.0346(4) Uani 1 1 d . . . . .
C24 C 0.91276(11) 0.12555(10) 0.96985(9) 0.0386(4) Uani 1 1 d . . . . .
C25 C 0.98415(11) 0.11365(11) 1.02147(10) 0.0456(5) Uani 1 1 d . . . . .
H25 H 1.0276 0.0804 1.0141 0.055 Uiso 1 1 calc R U . . .
C26 C 0.99363(12) 0.14863(12) 1.08296(10) 0.0509(5) Uani 1 1 d . . . . .
C27 C 0.92852(12) 0.19454(12) 1.09346(9) 0.0493(5) Uani 1 1 d . . . . .
H27 H 0.9336 0.2174 1.1360 0.059 Uiso 1 1 calc R U . . .
C28 C 0.85624(11) 0.20830(11) 1.04421(9) 0.0402(4) Uani 1 1 d . . . . .
C29 C 0.90836(12) 0.08927(13) 0.90305(10) 0.0503(5) Uani 1 1 d . . . . .
H29A H 0.8646 0.0474 0.8925 0.075 Uiso 1 1 calc R U . . .
H29B H 0.9619 0.0641 0.9036 0.075 Uiso 1 1 calc R U . . .
H29C H 0.8957 0.1327 0.8695 0.075 Uiso 1 1 calc R U . . .
C30 C 1.07355(15) 0.13805(16) 1.13688(12) 0.0775(8) Uani 1 1 d . . . . .
H30A H 1.0929 0.1917 1.1559 0.116 Uiso 1 1 calc R U . . .
H30B H 1.1159 0.1134 1.1182 0.116 Uiso 1 1 calc R U . . .
H30C H 1.0635 0.1022 1.1715 0.116 Uiso 1 1 calc R U . . .
C31 C 0.78712(13) 0.25807(13) 1.05863(10) 0.0525(5) Uani 1 1 d . . . . .
H31A H 0.7964 0.2635 1.1065 0.079 Uiso 1 1 calc R U . . .
H31B H 0.7339 0.2305 1.0399 0.079 Uiso 1 1 calc R U . . .
H31C H 0.7861 0.3127 1.0389 0.079 Uiso 1 1 calc R U . . .
C32 C 0.70715(9) 0.38977(9) 0.84080(7) 0.0295(3) Uani 1 1 d . . . . .
C33 C 0.66804(10) 0.44519(10) 0.87371(8) 0.0347(4) Uani 1 1 d . . . . .
C34 C 0.66691(11) 0.52808(10) 0.85765(8) 0.0371(4) Uani 1 1 d . . . . .
H34 H 0.6405 0.5659 0.8800 0.045 Uiso 1 1 calc R U . . .
C35 C 0.70329(10) 0.55674(10) 0.80983(8) 0.0357(4) Uani 1 1 d . . . . .
C36 C 0.74232(11) 0.50102(10) 0.77823(8) 0.0378(4) Uani 1 1 d . . . . .
H36 H 0.7677 0.5202 0.7455 0.045 Uiso 1 1 calc R U . . .
C37 C 0.74548(10) 0.41736(10) 0.79321(8) 0.0338(4) Uani 1 1 d . . . . .
C38 C 0.79012(13) 0.35958(12) 0.75854(11) 0.0514(5) Uani 1 1 d . . . . .
H38A H 0.8310 0.3277 0.7913 0.077 Uiso 1 1 calc R U . . .
H38B H 0.8186 0.3911 0.7312 0.077 Uiso 1 1 calc R U . . .
H38C H 0.7499 0.3222 0.7304 0.077 Uiso 1 1 calc R U . . .
C39 C 0.62768(14) 0.41555(12) 0.92579(10) 0.0521(5) Uani 1 1 d . . . . .
H39A H 0.5862 0.3735 0.9069 0.078 Uiso 1 1 calc R U . . .
H39B H 0.6005 0.4618 0.9416 0.078 Uiso 1 1 calc R U . . .
H39C H 0.6701 0.3921 0.9628 0.078 Uiso 1 1 calc R U . . .
C40 C 0.70078(13) 0.64669(11) 0.79234(10) 0.0490(5) Uani 1 1 d . . . . .
H40A H 0.7279 0.6551 0.7567 0.073 Uiso 1 1 calc R U . . .
H40B H 0.7300 0.6784 0.8312 0.073 Uiso 1 1 calc R U . . .
H40C H 0.6428 0.6650 0.7777 0.073 Uiso 1 1 calc R U . . .
C41 C 0.82599(10) 0.19311(10) 0.51230(8) 0.0356(4) Uani 1 1 d . . . . .
C42 C 0.87261(11) 0.24436(11) 0.56177(8) 0.0386(4) Uani 1 1 d . . . . .
C43 C 0.95766(11) 0.22934(12) 0.58554(9) 0.0461(5) Uani 1 1 d . . . . .
H43 H 0.9898 0.2637 0.6193 0.055 Uiso 1 1 calc R U . . .
C44 C 0.99684(12) 0.16601(13) 0.56151(10) 0.0477(5) Uani 1 1 d . . . . .
C45 C 0.94942(12) 0.11745(12) 0.51187(10) 0.0473(5) Uani 1 1 d . . . . .
H45 H 0.9757 0.0745 0.4943 0.057 Uiso 1 1 calc R U . . .
C46 C 0.86435(12) 0.12935(11) 0.48670(9) 0.0423(4) Uani 1 1 d . . . . .
C47 C 0.81470(15) 0.07532(14) 0.43211(11) 0.0626(6) Uani 1 1 d . . . . .
H47A H 0.8525 0.0470 0.4107 0.094 Uiso 1 1 calc R U . . .
H47B H 0.7756 0.1091 0.3995 0.094 Uiso 1 1 calc R U . . .
H47C H 0.7837 0.0348 0.4506 0.094 Uiso 1 1 calc R U . . .
C48 C 0.83334(13) 0.31530(13) 0.58821(10) 0.0511(5) Uani 1 1 d . . . . .
H48A H 0.8292 0.3625 0.5586 0.077 Uiso 1 1 calc R U . . .
H48B H 0.8676 0.3300 0.6323 0.077 Uiso 1 1 calc R U . . .
H48C H 0.7776 0.2996 0.5910 0.077 Uiso 1 1 calc R U . . .
C49 C 1.08901(13) 0.15157(17) 0.58988(12) 0.0706(7) Uani 1 1 d . . . . .
H49A H 1.0976 0.1121 0.6263 0.106 Uiso 1 1 calc R U . . .
H49B H 1.1163 0.2035 0.6063 0.106 Uiso 1 1 calc R U . . .
H49C H 1.1128 0.1297 0.5554 0.106 Uiso 1 1 calc R U . . .
C50 C 0.60520(11) 0.34722(10) 0.36881(9) 0.0389(4) Uani 1 1 d . . . . .
C51 C 0.63200(11) 0.42765(11) 0.38704(10) 0.0444(4) Uani 1 1 d . . . . .
C52 C 0.61053(13) 0.48958(12) 0.33980(12) 0.0559(5) Uani 1 1 d . . . . .
H52 H 0.6285 0.5441 0.3518 0.067 Uiso 1 1 calc R U . . .
C53 C 0.56387(13) 0.47418(13) 0.27581(12) 0.0579(6) Uani 1 1 d . . . . .
C54 C 0.53783(12) 0.39500(13) 0.25909(11) 0.0538(5) Uani 1 1 d . . . . .
H54 H 0.5056 0.3838 0.2154 0.065 Uiso 1 1 calc R U . . .
C55 C 0.55746(11) 0.33088(11) 0.30448(9) 0.0442(4) Uani 1 1 d . . . . .
C56 C 0.52865(15) 0.24506(13) 0.28216(10) 0.0608(6) Uani 1 1 d . . . . .
H56A H 0.5758 0.2071 0.2946 0.091 Uiso 1 1 calc R U . . .
H56B H 0.5059 0.2445 0.2341 0.091 Uiso 1 1 calc R U . . .
H56C H 0.4856 0.2279 0.3034 0.091 Uiso 1 1 calc R U . . .
C57 C 0.68311(14) 0.44845(12) 0.45533(11) 0.0584(6) Uani 1 1 d . . . . .
H57A H 0.6641 0.4157 0.4877 0.088 Uiso 1 1 calc R U . . .
H57B H 0.6768 0.5069 0.4639 0.088 Uiso 1 1 calc R U . . .
H57C H 0.7417 0.4364 0.4590 0.088 Uiso 1 1 calc R U . . .
C58 C 0.54355(16) 0.54325(16) 0.22606(15) 0.0902(10) Uani 1 1 d . . . . .
H58A H 0.5745 0.5925 0.2449 0.135 Uiso 1 1 calc R U . . .
H58B H 0.4838 0.5547 0.2151 0.135 Uiso 1 1 calc R U . . .
H58C H 0.5592 0.5272 0.1860 0.135 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
N1 C11 1.3431(19) . ?
N1 C9 1.349(2) . ?
N2 C22 1.343(2) . ?
N2 C20 1.350(2) . ?
C1 C6 1.389(2) . ?
C1 C2 1.395(2) . ?
C1 C12 1.479(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(2) . ?
C3 C7 1.486(2) . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.386(2) . ?
C7 C10 1.396(2) . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 C23 1.493(2) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C32 1.495(2) . ?
C12 C13 1.392(2) . ?
C12 C17 1.398(2) . ?
C13 C14 1.393(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(2) . ?
C14 C18 1.477(2) . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 C21 1.395(2) . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C50 1.492(2) . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C41 1.493(2) . ?
C23 C24 1.397(2) . ?
C23 C28 1.408(2) . ?
C24 C25 1.396(2) . ?
C24 C29 1.505(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 C30 1.513(3) . ?
C27 C28 1.383(2) . ?
C27 H27 0.9500 . ?
C28 C31 1.504(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.395(2) . ?
C32 C33 1.398(2) . ?
C33 C34 1.391(2) . ?
C33 C39 1.506(2) . ?
C34 C35 1.384(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(2) . ?
C35 C40 1.509(2) . ?
C36 C37 1.397(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.502(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.398(2) . ?
C41 C46 1.399(2) . ?
C42 C43 1.395(2) . ?
C42 C48 1.505(3) . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(3) . ?
C44 C49 1.513(3) . ?
C45 C46 1.390(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.507(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.400(2) . ?
C50 C51 1.405(2) . ?
C51 C52 1.394(3) . ?
C51 C57 1.500(3) . ?
C52 C53 1.386(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(3) . ?
C53 C58 1.511(3) . ?
C54 C55 1.393(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.512(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
C11 N1 C9 117.79(13) . . ?
C22 N2 C20 117.32(15) . . ?
C6 C1 C2 117.70(15) . . ?
C6 C1 C12 122.53(14) . . ?
C2 C1 C12 119.76(14) . . ?
C3 C2 C1 122.50(14) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 118.20(14) . . ?
C2 C3 C7 119.55(14) . . ?
C4 C3 C7 122.18(14) . . ?
C5 C4 C3 120.09(15) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.68(16) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.81(15) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C10 116.86(14) . . ?
C8 C7 C3 122.22(14) . . ?
C10 C7 C3 120.81(13) . . ?
C7 C8 C9 120.36(15) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N1 C9 C8 122.27(14) . . ?
N1 C9 C23 114.39(14) . . ?
C8 C9 C23 123.28(14) . . ?
C11 C10 C7 120.04(14) . . ?
C11 C10 H10 120.0 . . ?
C7 C10 H10 120.0 . . ?
N1 C11 C10 122.63(14) . . ?
N1 C11 C32 115.81(13) . . ?
C10 C11 C32 121.55(13) . . ?
C13 C12 C17 118.15(15) . . ?
C13 C12 C1 120.05(14) . . ?
C17 C12 C1 121.80(15) . . ?
C12 C13 C14 122.51(15) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 117.84(16) . . ?
C13 C14 C18 119.83(14) . . ?
C15 C14 C18 122.32(15) . . ?
C16 C15 C14 120.58(15) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.83(15) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 120.04(16) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C21 116.66(16) . . ?
C19 C18 C14 121.74(15) . . ?
C21 C18 C14 121.55(14) . . ?
C20 C19 C18 120.17(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N2 C20 C19 122.75(15) . . ?
N2 C20 C50 115.13(15) . . ?
C19 C20 C50 122.08(15) . . ?
C22 C21 C18 120.15(15) . . ?
C22 C21 H21 119.9 . . ?
C18 C21 H21 119.9 . . ?
N2 C22 C21 122.94(15) . . ?
N2 C22 C41 116.18(15) . . ?
C21 C22 C41 120.87(14) . . ?
C24 C23 C28 120.28(15) . . ?
C24 C23 C9 120.04(15) . . ?
C28 C23 C9 119.50(15) . . ?
C25 C24 C23 118.49(17) . . ?
C25 C24 C29 119.37(17) . . ?
C23 C24 C29 122.07(15) . . ?
C26 C25 C24 122.14(18) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 118.09(17) . . ?
C25 C26 C30 120.9(2) . . ?
C27 C26 C30 121.04(19) . . ?
C26 C27 C28 122.29(18) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 118.65(17) . . ?
C27 C28 C31 119.98(17) . . ?
C23 C28 C31 121.37(15) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 120.47(14) . . ?
C37 C32 C11 119.67(14) . . ?
C33 C32 C11 119.85(15) . . ?
C34 C33 C32 119.04(16) . . ?
C34 C33 C39 120.48(16) . . ?
C32 C33 C39 120.47(15) . . ?
C35 C34 C33 121.55(16) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 118.53(15) . . ?
C34 C35 C40 121.01(16) . . ?
C36 C35 C40 120.46(17) . . ?
C35 C36 C37 121.80(16) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C36 118.59(15) . . ?
C32 C37 C38 121.62(15) . . ?
C36 C37 C38 119.79(16) . . ?
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 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.52(16) . . ?
C42 C41 C22 119.53(15) . . ?
C46 C41 C22 119.95(15) . . ?
C43 C42 C41 118.33(17) . . ?
C43 C42 C48 120.19(17) . . ?
C41 C42 C48 121.47(16) . . ?
C44 C43 C42 122.18(18) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C45 C44 C43 118.10(17) . . ?
C45 C44 C49 121.90(19) . . ?
C43 C44 C49 120.00(19) . . ?
C44 C45 C46 122.07(18) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C41 118.77(17) . . ?
C45 C46 C47 120.52(17) . . ?
C41 C46 C47 120.70(17) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 119.94(16) . . ?
C55 C50 C20 120.41(15) . . ?
C51 C50 C20 119.65(16) . . ?
C52 C51 C50 118.56(18) . . ?
C52 C51 C57 119.39(18) . . ?
C50 C51 C57 122.05(17) . . ?
C53 C52 C51 122.11(19) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C54 C53 C52 118.37(18) . . ?
C54 C53 C58 121.6(2) . . ?
C52 C53 C58 120.1(2) . . ?
C53 C54 C55 121.80(19) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C50 119.21(18) . . ?
C54 C55 C56 118.91(17) . . ?
C50 C55 C56 121.85(16) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
C6 C1 C2 C3 1.7(2) . . . . ?
C12 C1 C2 C3 -177.45(15) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C1 C2 C3 C7 175.75(15) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C7 C3 C4 C5 -177.00(16) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C12 C1 C6 C5 178.25(17) . . . . ?
C2 C3 C7 C8 -142.85(17) . . . . ?
C4 C3 C7 C8 34.0(2) . . . . ?
C2 C3 C7 C10 33.3(2) . . . . ?
C4 C3 C7 C10 -149.85(17) . . . . ?
C10 C7 C8 C9 -2.3(2) . . . . ?
C3 C7 C8 C9 173.97(15) . . . . ?
C11 N1 C9 C8 0.7(2) . . . . ?
C11 N1 C9 C23 177.93(14) . . . . ?
C7 C8 C9 N1 0.7(3) . . . . ?
C7 C8 C9 C23 -176.20(16) . . . . ?
C8 C7 C10 C11 2.5(2) . . . . ?
C3 C7 C10 C11 -173.85(15) . . . . ?
C9 N1 C11 C10 -0.5(2) . . . . ?
C9 N1 C11 C32 -179.91(15) . . . . ?
C7 C10 C11 N1 -1.1(3) . . . . ?
C7 C10 C11 C32 178.22(15) . . . . ?
C6 C1 C12 C13 -143.79(17) . . . . ?
C2 C1 C12 C13 35.3(2) . . . . ?
C6 C1 C12 C17 36.7(2) . . . . ?
C2 C1 C12 C17 -144.14(16) . . . . ?
C17 C12 C13 C14 2.0(2) . . . . ?
C1 C12 C13 C14 -177.53(15) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C12 C13 C14 C18 178.24(14) . . . . ?
C13 C14 C15 C16 -1.1(2) . . . . ?
C18 C14 C15 C16 179.96(16) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C15 C16 C17 C12 -0.4(3) . . . . ?
C13 C12 C17 C16 -1.4(2) . . . . ?
C1 C12 C17 C16 178.09(16) . . . . ?
C13 C14 C18 C19 -141.28(16) . . . . ?
C15 C14 C18 C19 37.7(2) . . . . ?
C13 C14 C18 C21 36.1(2) . . . . ?
C15 C14 C18 C21 -144.96(17) . . . . ?
C21 C18 C19 C20 -1.2(2) . . . . ?
C14 C18 C19 C20 176.30(15) . . . . ?
C22 N2 C20 C19 0.6(2) . . . . ?
C22 N2 C20 C50 178.34(14) . . . . ?
C18 C19 C20 N2 0.2(3) . . . . ?
C18 C19 C20 C50 -177.47(15) . . . . ?
C19 C18 C21 C22 1.6(2) . . . . ?
C14 C18 C21 C22 -175.95(15) . . . . ?
C20 N2 C22 C21 -0.2(2) . . . . ?
C20 N2 C22 C41 -178.97(14) . . . . ?
C18 C21 C22 N2 -0.9(3) . . . . ?
C18 C21 C22 C41 177.81(15) . . . . ?
N1 C9 C23 C24 -111.56(18) . . . . ?
C8 C9 C23 C24 65.6(2) . . . . ?
N1 C9 C23 C28 63.4(2) . . . . ?
C8 C9 C23 C28 -119.40(19) . . . . ?
C28 C23 C24 C25 -1.9(3) . . . . ?
C9 C23 C24 C25 173.04(16) . . . . ?
C28 C23 C24 C29 -178.86(17) . . . . ?
C9 C23 C24 C29 -3.9(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C29 C24 C25 C26 176.80(19) . . . . ?
C24 C25 C26 C27 2.2(3) . . . . ?
C24 C25 C26 C30 -176.9(2) . . . . ?
C25 C26 C27 C28 -2.0(3) . . . . ?
C30 C26 C27 C28 177.0(2) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C26 C27 C28 C31 179.43(19) . . . . ?
C24 C23 C28 C27 2.1(3) . . . . ?
C9 C23 C28 C27 -172.93(16) . . . . ?
C24 C23 C28 C31 -177.42(17) . . . . ?
C9 C23 C28 C31 7.6(3) . . . . ?
N1 C11 C32 C37 93.35(18) . . . . ?
C10 C11 C32 C37 -86.0(2) . . . . ?
N1 C11 C32 C33 -85.60(19) . . . . ?
C10 C11 C32 C33 95.02(19) . . . . ?
C37 C32 C33 C34 0.9(2) . . . . ?
C11 C32 C33 C34 179.83(14) . . . . ?
C37 C32 C33 C39 -179.14(16) . . . . ?
C11 C32 C33 C39 -0.2(2) . . . . ?
C32 C33 C34 C35 0.2(2) . . . . ?
C39 C33 C34 C35 -179.77(17) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C33 C34 C35 C40 179.30(16) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C40 C35 C36 C37 -179.82(16) . . . . ?
C33 C32 C37 C36 -1.4(2) . . . . ?
C11 C32 C37 C36 179.67(14) . . . . ?
C33 C32 C37 C38 178.16(16) . . . . ?
C11 C32 C37 C38 -0.8(2) . . . . ?
C35 C36 C37 C32 0.8(3) . . . . ?
C35 C36 C37 C38 -178.74(17) . . . . ?
N2 C22 C41 C42 81.9(2) . . . . ?
C21 C22 C41 C42 -96.9(2) . . . . ?
N2 C22 C41 C46 -98.44(19) . . . . ?
C21 C22 C41 C46 82.7(2) . . . . ?
C46 C41 C42 C43 -1.1(3) . . . . ?
C22 C41 C42 C43 178.60(16) . . . . ?
C46 C41 C42 C48 177.61(17) . . . . ?
C22 C41 C42 C48 -2.7(3) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C48 C42 C43 C44 -178.39(18) . . . . ?
C42 C43 C44 C45 0.8(3) . . . . ?
C42 C43 C44 C49 -178.96(19) . . . . ?
C43 C44 C45 C46 -1.3(3) . . . . ?
C49 C44 C45 C46 178.51(19) . . . . ?
C44 C45 C46 C41 0.5(3) . . . . ?
C44 C45 C46 C47 179.61(19) . . . . ?
C42 C41 C46 C45 0.7(3) . . . . ?
C22 C41 C46 C45 -179.02(16) . . . . ?
C42 C41 C46 C47 -178.40(17) . . . . ?
C22 C41 C46 C47 1.9(3) . . . . ?
N2 C20 C50 C55 117.62(19) . . . . ?
C19 C20 C50 C55 -64.6(2) . . . . ?
N2 C20 C50 C51 -62.1(2) . . . . ?
C19 C20 C50 C51 115.7(2) . . . . ?
C55 C50 C51 C52 -0.5(3) . . . . ?
C20 C50 C51 C52 179.27(18) . . . . ?
C55 C50 C51 C57 179.88(19) . . . . ?
C20 C50 C51 C57 -0.4(3) . . . . ?
C50 C51 C52 C53 0.0(3) . . . . ?
C57 C51 C52 C53 179.6(2) . . . . ?
C51 C52 C53 C54 0.4(3) . . . . ?
C51 C52 C53 C58 -178.9(2) . . . . ?
C52 C53 C54 C55 -0.3(3) . . . . ?
C58 C53 C54 C55 179.0(2) . . . . ?
C53 C54 C55 C50 -0.2(3) . . . . ?
C53 C54 C55 C56 -178.4(2) . . . . ?
C51 C50 C55 C54 0.6(3) . . . . ?
C20 C50 C55 C54 -179.15(18) . . . . ?
C51 C50 C55 C56 178.75(19) . . . . ?
C20 C50 C55 C56 -1.0(3) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.044




####################################################################### 
# 
# 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_trans
_database_code_depnum_ccdc_archive 'CCDC 2070831'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-03-20 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H44 K N O2'
_chemical_formula_sum            'C37 H44 K N O2'
_chemical_formula_weight         573.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
K K 0.3891 0.8535 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5553(9)
_cell_length_b                   17.2021(14)
_cell_length_c                   17.3420(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.153(5)
_cell_angle_gamma                90
_cell_volume                     3293.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5645
_cell_measurement_temperature    193
_cell_measurement_theta_max      53.236
_cell_measurement_theta_min      3.221
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1611 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.6198.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.961
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      193.02
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3408
_reflns_number_total             6005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6005
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1033P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C35 \\sim C35A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
3. Rigid body (RIGU) restrains
 C30, C31, C32, C33, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C36, C37, O1, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C36, C37, O1, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H34C)=Sof(H34D)=Sof(H36C)=Sof(H36D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=Sof(H36A)=Sof(H36B)=Sof(C35)=Sof(H35A)=Sof(H35B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C34(H34C,H34D), C36(H36A,H36B), C36(H36C,H36D), C37(H37A,H37B),
 C35(H35A,H35B), C35A(H35C,H35D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C14(H14), C16(H16),
 C23(H23), C25(H25)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29C,H29A,H29B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0604(3) 0.99451(17) 0.03044(18) 0.0423(8) Uani 1 1 d . . . . .
C2 C 0.0931(3) 0.92482(17) 0.06883(18) 0.0423(8) Uani 1 1 d . . . . .
H2 H 0.036290 0.883402 0.055446 0.051 Uiso 1 1 calc R . . . .
C3 C 0.2079(3) 0.91003(17) 0.12821(18) 0.0426(8) Uani 1 1 d . . . . .
C4 C 0.2903(3) 0.97410(18) 0.1440(2) 0.0514(9) Uani 1 1 d . . . . .
H4 H 0.368535 0.967865 0.181295 0.062 Uiso 1 1 calc R . . . .
C5 C 0.2587(3) 1.04426(19) 0.1065(2) 0.0548(10) Uani 1 1 d . . . . .
H5 H 0.315642 1.085637 0.119228 0.066 Uiso 1 1 calc R . . . .
C6 C 0.1450(3) 1.05745(19) 0.0497(2) 0.0547(10) Uani 1 1 d . . . . .
H6 H 0.124993 1.106838 0.024784 0.066 Uiso 1 1 calc R . . . .
C7 C 0.2382(3) 0.83669(18) 0.16628(18) 0.0413(8) Uani 1 1 d . . . . .
C8 C 0.1566(3) 0.77227(18) 0.15647(18) 0.0425(8) Uani 1 1 d . . . . .
H8 H 0.075000 0.779137 0.124374 0.051 Uiso 1 1 calc R . . . .
C9 C 0.1906(3) 0.70192(17) 0.19103(19) 0.0415(8) Uani 1 1 d . . . . .
C10 C 0.3562(3) 0.81834(17) 0.21858(19) 0.0434(8) Uani 1 1 d . . . . .
H10 H 0.416809 0.857563 0.230833 0.052 Uiso 1 1 calc R . . . .
C11 C 0.3841(3) 0.74610(18) 0.25128(18) 0.0429(8) Uani 1 1 d . . . . .
C12 C 0.1020(3) 0.63652(17) 0.17976(19) 0.0415(8) Uani 1 1 d . . . . .
C13 C 0.0209(3) 0.63325(18) 0.2252(2) 0.0465(8) Uani 1 1 d . . . . .
C14 C -0.0604(3) 0.5714(2) 0.2142(2) 0.0521(9) Uani 1 1 d . . . . .
H14 H -0.115914 0.569726 0.245096 0.063 Uiso 1 1 calc R . . . .
C15 C -0.0626(3) 0.51204(19) 0.1594(2) 0.0516(9) Uani 1 1 d . . . . .
C16 C 0.0190(3) 0.51612(19) 0.1152(2) 0.0489(9) Uani 1 1 d . . . . .
H16 H 0.019257 0.475986 0.077607 0.059 Uiso 1 1 calc R . . . .
C17 C 0.1008(3) 0.57731(18) 0.12405(19) 0.0454(9) Uani 1 1 d . . . . .
C18 C 0.0210(3) 0.6947(2) 0.2870(2) 0.0595(10) Uani 1 1 d . . . . .
H18A H 0.103286 0.714942 0.309755 0.089 Uiso 1 1 calc GR . . . .
H18B H -0.006936 0.671966 0.330211 0.089 Uiso 1 1 calc GR . . . .
H18C H -0.033336 0.737094 0.261308 0.089 Uiso 1 1 calc GR . . . .
C19 C -0.1519(3) 0.4456(2) 0.1496(3) 0.0670(11) Uani 1 1 d . . . . .
H19A H -0.220828 0.454420 0.101527 0.101 Uiso 1 1 calc GR . . . .
H19B H -0.180684 0.442641 0.197313 0.101 Uiso 1 1 calc GR . . . .
H19C H -0.111978 0.396633 0.143587 0.101 Uiso 1 1 calc GR . . . .
C20 C 0.1858(3) 0.5808(2) 0.0727(2) 0.0533(9) Uani 1 1 d . . . . .
H20A H 0.180679 0.532134 0.042576 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.268885 0.588312 0.107414 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.162890 0.624361 0.034787 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.5087(3) 0.72906(17) 0.30716(19) 0.0424(8) Uani 1 1 d . . . . .
C22 C 0.5986(3) 0.6994(2) 0.2774(2) 0.0495(9) Uani 1 1 d . . . . .
C23 C 0.7123(3) 0.6834(2) 0.3308(2) 0.0614(10) Uani 1 1 d . . . . .
H23 H 0.773805 0.663199 0.310213 0.074 Uiso 1 1 calc R . . . .
C24 C 0.7383(3) 0.6959(2) 0.4129(2) 0.0582(10) Uani 1 1 d . . . . .
C25 C 0.6472(3) 0.72487(19) 0.4418(2) 0.0487(9) Uani 1 1 d . . . . .
H25 H 0.663532 0.733465 0.498116 0.058 Uiso 1 1 calc R . . . .
C26 C 0.5322(3) 0.74180(18) 0.3904(2) 0.0450(8) Uani 1 1 d . . . . .
C27 C 0.5742(3) 0.6826(3) 0.1881(2) 0.0678(11) Uani 1 1 d . . . . .
H27A H 0.507989 0.644961 0.170673 0.102 Uiso 1 1 calc GR . . . .
H27B H 0.647397 0.661169 0.178597 0.102 Uiso 1 1 calc GR . . . .
H27C H 0.551533 0.730903 0.157324 0.102 Uiso 1 1 calc GR . . . .
C28 C 0.4362(3) 0.7735(2) 0.4239(2) 0.0572(10) Uani 1 1 d . . . . .
H28A H 0.461221 0.766497 0.482586 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.360052 0.745687 0.399929 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.424686 0.828942 0.411079 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.8617(3) 0.6773(3) 0.4710(3) 0.0833(14) Uani 1 1 d . . . . .
H29C H 0.853438 0.636110 0.508042 0.125 Uiso 1 1 calc GR . . . .
H29A H 0.895314 0.723985 0.501884 0.125 Uiso 1 1 calc GR . . . .
H29B H 0.916058 0.659775 0.440503 0.125 Uiso 1 1 calc GR . . . .
C30 C 0.7668(4) 0.4798(3) 0.3830(3) 0.1007(15) Uani 1 1 d . U . . .
H30A H 0.753844 0.501770 0.432576 0.121 Uiso 1 1 calc R . . . .
H30B H 0.816952 0.516383 0.362420 0.121 Uiso 1 1 calc R . . . .
C31 C 0.8276(5) 0.3984(4) 0.3996(4) 0.140(2) Uani 1 1 d . U . . .
H31A H 0.888126 0.391697 0.369904 0.168 Uiso 1 1 calc R . . . .
H31B H 0.867812 0.390792 0.457958 0.168 Uiso 1 1 calc R . . . .
C32 C 0.7230(6) 0.3426(4) 0.3692(5) 0.158(3) Uani 1 1 d . U . . .
H32A H 0.749202 0.295190 0.346522 0.190 Uiso 1 1 calc R . . . .
H32B H 0.689208 0.327347 0.413164 0.190 Uiso 1 1 calc R . . . .
C33 C 0.6376(5) 0.3841(3) 0.3091(4) 0.0999(15) Uani 1 1 d . U . . .
H33A H 0.554772 0.369371 0.309170 0.120 Uiso 1 1 calc R . . . .
H33B H 0.646543 0.371306 0.255507 0.120 Uiso 1 1 calc R . . . .
C34 C 0.4836(5) 0.4618(3) 0.1061(3) 0.0967(14) Uani 1 1 d . U . . .
H34A H 0.569429 0.473421 0.134659 0.116 Uiso 0.807(13) 1 calc R . P A 1
H34B H 0.451223 0.502960 0.065648 0.116 Uiso 0.807(13) 1 calc R . P A 1
H34C H 0.565825 0.440311 0.130225 0.116 Uiso 0.193(13) 1 calc R . P A 2
H34D H 0.490825 0.516487 0.090523 0.116 Uiso 0.193(13) 1 calc R . P A 2
C36 C 0.3404(5) 0.3630(3) 0.0609(3) 0.1035(15) Uani 1 1 d . U . . .
H36A H 0.282563 0.387240 0.013153 0.124 Uiso 0.807(13) 1 calc R . P A 1
H36B H 0.328811 0.305900 0.058211 0.124 Uiso 0.807(13) 1 calc R . P A 1
H36C H 0.378614 0.310976 0.071321 0.124 Uiso 0.193(13) 1 calc R . P A 2
H36D H 0.259373 0.356818 0.021323 0.124 Uiso 0.193(13) 1 calc R . P A 2
C37 C 0.3272(4) 0.3957(2) 0.1380(3) 0.0744(10) Uani 1 1 d . U . . .
H37A H 0.244343 0.416311 0.129435 0.089 Uiso 1 1 calc R . . . .
H37B H 0.342636 0.354981 0.180155 0.089 Uiso 1 1 calc R . . . .
K1 K 0.43066(8) 0.54486(5) 0.29515(5) 0.0635(3) Uani 1 1 d . . . . .
N1 N 0.3061(2) 0.68496(14) 0.23836(16) 0.0442(7) Uani 1 1 d . . . . .
O1 O 0.4147(2) 0.45678(16) 0.16149(18) 0.0734(8) Uani 1 1 d . U . . .
O2 O 0.6553(3) 0.46501(18) 0.3240(2) 0.0992(11) Uani 1 1 d . U . . .
C35 C 0.4720(8) 0.3850(5) 0.0673(6) 0.0994(19) Uani 0.807(13) 1 d . U P A 1
H35A H 0.530016 0.347320 0.100896 0.119 Uiso 0.807(13) 1 calc R . P A 1
H35B H 0.484668 0.388241 0.013351 0.119 Uiso 0.807(13) 1 calc R . P A 1
C35A C 0.411(4) 0.411(2) 0.029(2) 0.0995(19) Uani 0.193(13) 1 d . U P A 2
H35C H 0.359523 0.444787 -0.014126 0.119 Uiso 0.193(13) 1 calc R . P A 2
H35D H 0.466523 0.380895 0.007066 0.119 Uiso 0.193(13) 1 calc R . 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
C1 C1 1.493(5) 3_575 ?
C1 C2 1.369(4) . ?
C1 C6 1.431(4) . ?
C1 K1 3.118(3) 2 ?
C2 H2 0.9500 . ?
C2 C3 1.442(4) . ?
C2 K1 3.207(3) 2 ?
C3 C4 1.429(4) . ?
C3 C7 1.419(4) . ?
C3 K1 3.312(3) 2 ?
C4 H4 0.9500 . ?
C4 C5 1.369(4) . ?
C4 K1 3.272(4) 2 ?
C5 H5 0.9500 . ?
C5 C6 1.409(4) . ?
C5 K1 3.147(4) 2 ?
C6 H6 0.9500 . ?
C6 K1 3.073(4) 2 ?
C7 C8 1.433(4) . ?
C7 C10 1.433(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.356(4) . ?
C9 C12 1.495(4) . ?
C9 N1 1.376(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(4) . ?
C11 C21 1.508(4) . ?
C11 N1 1.360(4) . ?
C12 C13 1.392(5) . ?
C12 C17 1.401(5) . ?
C13 C14 1.395(4) . ?
C13 C18 1.504(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(5) . ?
C15 C16 1.381(5) . ?
C15 C19 1.516(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 C20 1.508(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.386(5) . ?
C21 C26 1.405(5) . ?
C22 C23 1.394(4) . ?
C22 C27 1.519(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 C25 1.385(5) . ?
C24 C29 1.518(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C26 C28 1.497(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.555(8) . ?
C30 O2 1.413(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.511(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.401(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 O2 1.420(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 O1 1.418(6) . ?
C34 C35 1.470(8) . ?
C34 C35A 1.61(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C37 1.499(6) . ?
C36 C35 1.539(9) . ?
C36 C35A 1.38(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 O1 1.432(4) . ?
K1 N1 2.831(2) . ?
K1 O1 2.730(3) . ?
K1 O2 2.848(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 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
C1 C1 K1 114.1(3) 3_575 2 ?
C2 C1 C1 121.4(3) . 3_575 ?
C2 C1 C6 118.5(3) . . ?
C2 C1 K1 81.15(19) . 2 ?
C6 C1 C1 120.1(3) . 3_575 ?
C6 C1 K1 74.9(2) . 2 ?
C1 C2 H2 117.8 . . ?
C1 C2 C3 124.4(3) . . ?
C1 C2 K1 73.90(19) . 2 ?
C3 C2 H2 117.8 . . ?
C3 C2 K1 81.30(18) . 2 ?
K1 C2 H2 117.4 2 . ?
C2 C3 K1 73.20(18) . 2 ?
C4 C3 C2 114.9(3) . . ?
C4 C3 K1 75.90(19) . 2 ?
C7 C3 C2 122.5(3) . . ?
C7 C3 C4 122.5(3) . . ?
C7 C3 K1 121.2(2) . 2 ?
C3 C4 H4 119.3 . . ?
C3 C4 K1 79.0(2) . 2 ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C5 C4 K1 72.6(2) . 2 ?
K1 C4 H4 119.9 2 . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(3) . . ?
C4 C5 K1 82.9(2) . 2 ?
C6 C5 H5 118.8 . . ?
C6 C5 K1 74.0(2) . 2 ?
K1 C5 H5 114.6 2 . ?
C1 C6 H6 120.9 . . ?
C1 C6 K1 78.4(2) . 2 ?
C5 C6 C1 118.3(3) . . ?
C5 C6 H6 120.9 . . ?
C5 C6 K1 79.9(2) . 2 ?
K1 C6 H6 111.5 2 . ?
C3 C7 C8 124.7(3) . . ?
C3 C7 C10 123.3(3) . . ?
C10 C7 C8 112.1(3) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.8(3) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C12 121.0(2) . . ?
C8 C9 N1 123.8(3) . . ?
N1 C9 C12 115.2(2) . . ?
C7 C10 H10 119.1 . . ?
C11 C10 C7 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C21 120.5(3) . . ?
N1 C11 C10 124.9(3) . . ?
N1 C11 C21 114.6(2) . . ?
C13 C12 C9 120.4(3) . . ?
C13 C12 C17 119.4(3) . . ?
C17 C12 C9 120.2(3) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 C18 121.1(3) . . ?
C14 C13 C18 119.5(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C19 120.3(4) . . ?
C16 C15 C14 117.7(3) . . ?
C16 C15 C19 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C20 120.2(3) . . ?
C16 C17 C12 119.5(3) . . ?
C16 C17 C20 120.3(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C11 120.7(3) . . ?
C22 C21 C26 120.1(3) . . ?
C26 C21 C11 119.2(3) . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 C27 121.0(3) . . ?
C23 C22 C27 119.7(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.9(4) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 118.1(3) . . ?
C23 C24 C29 121.8(4) . . ?
C25 C24 C29 120.1(4) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C28 121.0(3) . . ?
C25 C26 C21 118.8(3) . . ?
C25 C26 C28 120.2(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29C C29 H29A 109.5 . . ?
H29C C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 H30A 111.0 . . ?
C31 C30 H30B 111.0 . . ?
O2 C30 H30A 111.0 . . ?
O2 C30 H30B 111.0 . . ?
O2 C30 C31 103.7(5) . . ?
C30 C31 H31A 111.0 . . ?
C30 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 C30 103.7(4) . . ?
C32 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 C31 104.6(6) . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C32 C33 O2 109.4(5) . . ?
H33A C33 H33B 108.2 . . ?
O2 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
H34A C34 H34B 108.8 . . ?
H34C C34 H34D 108.8 . . ?
O1 C34 H34A 110.7 . . ?
O1 C34 H34B 110.7 . . ?
O1 C34 H34C 110.6 . . ?
O1 C34 H34D 110.6 . . ?
O1 C34 C35 105.2(4) . . ?
O1 C34 C35A 105.6(11) . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C35A C34 H34C 110.6 . . ?
C35A C34 H34D 110.6 . . ?
H36A C36 H36B 109.3 . . ?
H36C C36 H36D 108.0 . . ?
C37 C36 H36A 111.4 . . ?
C37 C36 H36B 111.4 . . ?
C37 C36 H36C 109.5 . . ?
C37 C36 H36D 109.5 . . ?
C37 C36 C35 101.6(5) . . ?
C35 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
C35A C36 H36C 109.5 . . ?
C35A C36 H36D 109.5 . . ?
C35A C36 C37 110.9(13) . . ?
C36 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
O1 C37 C36 106.3(4) . . ?
O1 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
C1 K1 C2 24.95(7) 2_545 2_545 ?
C1 K1 C3 45.40(7) 2_545 2_545 ?
C1 K1 C4 52.38(8) 2_545 2_545 ?
C1 K1 C5 45.79(8) 2_545 2_545 ?
C2 K1 C3 25.50(7) 2_545 2_545 ?
C2 K1 C4 43.86(8) 2_545 2_545 ?
C4 K1 C3 25.06(7) 2_545 2_545 ?
C5 K1 C2 51.32(8) 2_545 2_545 ?
C5 K1 C3 44.29(8) 2_545 2_545 ?
C5 K1 C4 24.52(8) 2_545 2_545 ?
C6 K1 C1 26.71(8) 2_545 2_545 ?
C6 K1 C2 45.01(8) 2_545 2_545 ?
C6 K1 C3 53.25(9) 2_545 2_545 ?
C6 K1 C4 45.01(8) 2_545 2_545 ?
C6 K1 C5 26.16(8) 2_545 2_545 ?
N1 K1 C1 116.23(9) . 2_545 ?
N1 K1 C2 131.22(9) . 2_545 ?
N1 K1 C3 118.65(8) . 2_545 ?
N1 K1 C4 93.66(8) . 2_545 ?
N1 K1 C5 80.09(8) . 2_545 ?
N1 K1 C6 89.88(8) . 2_545 ?
N1 K1 O2 144.62(10) . . ?
O1 K1 C1 130.10(8) . 2_545 ?
O1 K1 C2 105.56(8) . 2_545 ?
O1 K1 C3 91.86(8) . 2_545 ?
O1 K1 C4 101.76(9) . 2_545 ?
O1 K1 C5 125.10(9) . 2_545 ?
O1 K1 C6 144.84(9) . 2_545 ?
O1 K1 N1 106.09(8) . . ?
O1 K1 O2 73.20(9) . . ?
O2 K1 C1 85.87(10) . 2_545 ?
O2 K1 C2 80.31(10) . 2_545 ?
O2 K1 C3 96.63(9) . 2_545 ?
O2 K1 C4 121.44(10) . 2_545 ?
O2 K1 C5 130.32(10) . 2_545 ?
O2 K1 C6 111.12(10) . 2_545 ?
C9 N1 K1 133.80(19) . . ?
C11 N1 C9 114.4(2) . . ?
C11 N1 K1 110.89(17) . . ?
C34 O1 C37 110.0(3) . . ?
C34 O1 K1 129.1(3) . . ?
C37 O1 K1 120.9(3) . . ?
C30 O2 C33 111.1(4) . . ?
C30 O2 K1 129.0(3) . . ?
C33 O2 K1 111.5(3) . . ?
C34 C35 C36 102.1(6) . . ?
C34 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
H35A C35 H35B 109.2 . . ?
C34 C35A H35C 111.3 . . ?
C34 C35A H35D 111.3 . . ?
C36 C35A C34 103(2) . . ?
C36 C35A H35C 111.3 . . ?
C36 C35A H35D 111.3 . . ?
H35C C35A H35D 109.2 . . ?

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
C1 C1 C2 C3 -180.0(4) 3_575 . . . ?
C1 C1 C2 K1 -112.9(4) 3_575 . . 2 ?
C1 C1 C6 C5 -179.0(4) 3_575 . . . ?
C1 C1 C6 K1 109.4(4) 3_575 . . 2 ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C7 -179.7(3) . . . . ?
C1 C2 C3 K1 63.6(3) . . . 2 ?
C2 C1 C6 C5 0.9(6) . . . . ?
C2 C1 C6 K1 -70.8(3) . . . 2 ?
C2 C3 C4 C5 1.9(5) . . . . ?
C2 C3 C4 K1 63.6(3) . . . 2 ?
C2 C3 C7 C8 -6.1(5) . . . . ?
C2 C3 C7 C10 172.9(3) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 K1 64.9(3) . . . 2 ?
C3 C7 C8 C9 176.9(3) . . . . ?
C3 C7 C10 C11 -176.9(3) . . . . ?
C4 C3 C7 C8 175.8(3) . . . . ?
C4 C3 C7 C10 -5.2(5) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C4 C5 C6 K1 70.4(4) . . . 2 ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C1 C2 K1 67.3(3) . . . 2 ?
C7 C3 C4 C5 -179.9(4) . . . . ?
C7 C3 C4 K1 -118.3(3) . . . 2 ?
C7 C8 C9 C12 179.4(3) . . . . ?
C7 C8 C9 N1 -0.3(5) . . . . ?
C7 C10 C11 C21 -179.0(3) . . . . ?
C7 C10 C11 N1 0.3(6) . . . . ?
C8 C7 C10 C11 2.2(5) . . . . ?
C8 C9 C12 C13 -79.8(4) . . . . ?
C8 C9 C12 C17 101.1(4) . . . . ?
C8 C9 N1 C11 2.8(5) . . . . ?
C8 C9 N1 K1 -165.2(2) . . . . ?
C9 C12 C13 C14 -179.5(3) . . . . ?
C9 C12 C13 C18 -0.5(4) . . . . ?
C9 C12 C17 C16 179.0(3) . . . . ?
C9 C12 C17 C20 -2.4(4) . . . . ?
C10 C7 C8 C9 -2.2(5) . . . . ?
C10 C11 C21 C22 -92.5(4) . . . . ?
C10 C11 C21 C26 89.1(4) . . . . ?
C10 C11 N1 C9 -2.8(5) . . . . ?
C10 C11 N1 K1 167.9(3) . . . . ?
C11 C21 C22 C23 -179.2(3) . . . . ?
C11 C21 C22 C27 -0.5(5) . . . . ?
C11 C21 C26 C25 179.1(3) . . . . ?
C11 C21 C26 C28 -1.3(4) . . . . ?
C12 C9 N1 C11 -176.9(3) . . . . ?
C12 C9 N1 K1 15.1(5) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C12 C17 C16 -0.1(4) . . . . ?
C13 C12 C17 C20 178.5(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C13 C14 C15 C19 179.6(3) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C15 C16 C17 C20 -178.1(3) . . . . ?
C17 C12 C13 C14 -0.4(4) . . . . ?
C17 C12 C13 C18 178.6(3) . . . . ?
C18 C13 C14 C15 -178.5(3) . . . . ?
C19 C15 C16 C17 179.9(3) . . . . ?
C21 C11 N1 C9 176.5(3) . . . . ?
C21 C11 N1 K1 -12.7(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C21 C26 C25 0.7(5) . . . . ?
C22 C21 C26 C28 -179.8(3) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
C22 C23 C24 C29 179.2(4) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C24 C25 C26 C28 -179.7(3) . . . . ?
C26 C21 C22 C23 -0.7(5) . . . . ?
C26 C21 C22 C27 177.9(3) . . . . ?
C27 C22 C23 C24 -178.5(4) . . . . ?
C29 C24 C25 C26 -179.2(3) . . . . ?
C30 C31 C32 C33 27.1(8) . . . . ?
C31 C30 O2 C33 5.5(6) . . . . ?
C31 C30 O2 K1 150.4(4) . . . . ?
C31 C32 C33 O2 -24.9(8) . . . . ?
C32 C33 O2 C30 12.4(7) . . . . ?
C32 C33 O2 K1 -138.8(5) . . . . ?
C36 C37 O1 C34 -2.2(5) . . . . ?
C36 C37 O1 K1 177.3(3) . . . . ?
C37 C36 C35 C34 -36.7(7) . . . . ?
C37 C36 C35A C34 20(3) . . . . ?
K1 C1 C2 C3 -67.1(3) 2 . . . ?
K1 C1 C6 C5 71.7(3) 2 . . . ?
K1 C2 C3 C4 -65.1(3) 2 . . . ?
K1 C2 C3 C7 116.7(3) 2 . . . ?
K1 C3 C4 C5 -61.7(3) 2 . . . ?
K1 C3 C7 C8 83.1(3) 2 . . . ?
K1 C3 C7 C10 -97.9(3) 2 . . . ?
K1 C4 C5 C6 -65.8(4) 2 . . . ?
K1 C5 C6 C1 -70.9(3) 2 . . . ?
N1 C9 C12 C13 99.9(3) . . . . ?
N1 C9 C12 C17 -79.2(4) . . . . ?
N1 C11 C21 C22 88.2(4) . . . . ?
N1 C11 C21 C26 -90.3(4) . . . . ?
O1 C34 C35 C36 36.3(8) . . . . ?
O1 C34 C35A C36 -21(3) . . . . ?
O2 C30 C31 C32 -19.8(7) . . . . ?
C35 C34 O1 C37 -22.1(7) . . . . ?
C35 C34 O1 K1 158.4(5) . . . . ?
C35 C36 C37 O1 24.2(6) . . . . ?
C35A C34 O1 C37 14.1(17) . . . . ?
C35A C34 O1 K1 -165.4(16) . . . . ?
C35A C36 C37 O1 -13(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cis
_database_code_depnum_ccdc_archive 'CCDC 2070832'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-03-20 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H52 K N O6'
_chemical_formula_sum            'C41 H52 K N O6'
_chemical_formula_weight         693.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
K K 0.3891 0.8535 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.7899(16)
_cell_length_b                   20.4638(19)
_cell_length_c                   22.710(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.184(6)
_cell_angle_gamma                90
_cell_volume                     9103.3(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1082
_cell_measurement_temperature    192.98
_cell_measurement_theta_max      39.083
_cell_measurement_theta_min      2.716
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.5868.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1608
_diffrn_reflns_av_unetI/netI     0.1407
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25582
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.907
_diffrn_reflns_theta_min         2.717
_diffrn_ambient_temperature      192.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3822
_reflns_number_total             8269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.1166
_refine_ls_restrained_S_all      1.261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.3363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C10(H10), C14(H14), C16(H16), C23(H23), C25(H25)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5371(3) 0.2757(3) 0.2543(2) 0.0505(14) Uani 1 1 d . . . . .
C2 C 0.5741(3) 0.3320(3) 0.2710(2) 0.0550(15) Uani 1 1 d . . . . .
H2 H 0.545(2) 0.370(2) 0.2798(19) 0.043(13) Uiso 1 1 d . . . . .
C3 C 0.6469(3) 0.3360(3) 0.2814(2) 0.0526(14) Uani 1 1 d . . . . .
C4 C 0.6823(3) 0.2777(3) 0.2692(2) 0.0571(15) Uani 1 1 d . . . . .
H4 H 0.730699 0.278008 0.272062 0.068 Uiso 1 1 calc R . . . .
C5 C 0.6467(3) 0.2214(3) 0.2533(3) 0.0657(18) Uani 1 1 d . . . . .
H5 H 0.671962 0.183964 0.244753 0.079 Uiso 1 1 calc R . . . .
C6 C 0.5758(3) 0.2153(3) 0.2487(3) 0.0601(17) Uani 1 1 d . . . . .
H6 H 0.549(4) 0.189(3) 0.224(3) 0.10(3) Uiso 1 1 d . . . . .
C7 C 0.6810(3) 0.3945(3) 0.3043(2) 0.0500(14) Uani 1 1 d . . . . .
C8 C 0.6454(3) 0.4507(3) 0.3219(2) 0.0562(15) Uani 1 1 d . . . . .
H8 H 0.596938 0.451231 0.315273 0.067 Uiso 1 1 calc R . . . .
C9 C 0.6799(3) 0.5034(3) 0.3482(2) 0.0532(15) Uani 1 1 d . . . . .
C10 C 0.7531(3) 0.4008(3) 0.3150(2) 0.0538(15) Uani 1 1 d . . . . .
H10 H 0.780805 0.366171 0.304278 0.065 Uiso 1 1 calc R . . . .
C11 C 0.7838(3) 0.4569(3) 0.3410(2) 0.0538(15) Uani 1 1 d . . . . .
C12 C 0.6412(3) 0.5597(3) 0.3709(2) 0.0561(16) Uani 1 1 d . . . . .
C13 C 0.6040(3) 0.6034(3) 0.3335(3) 0.0617(17) Uani 1 1 d . . . . .
C14 C 0.5710(3) 0.6540(3) 0.3587(3) 0.0713(19) Uani 1 1 d . . . . .
H14 H 0.543466 0.683317 0.333191 0.086 Uiso 1 1 calc R . . . .
C15 C 0.5770(3) 0.6631(3) 0.4194(3) 0.0680(19) Uani 1 1 d . . . . .
C16 C 0.6149(4) 0.6191(3) 0.4564(3) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.618241 0.624185 0.498291 0.092 Uiso 1 1 calc R . . . .
C17 C 0.6483(3) 0.5674(3) 0.4335(2) 0.0575(16) Uani 1 1 d . . . . .
C18 C 0.5986(4) 0.5969(3) 0.2673(3) 0.083(2) Uani 1 1 d . . . . .
H18A H 0.570683 0.558667 0.254168 0.124 Uiso 1 1 calc GR . . . .
H18B H 0.644302 0.591622 0.256113 0.124 Uiso 1 1 calc GR . . . .
H18C H 0.577232 0.636272 0.248368 0.124 Uiso 1 1 calc GR . . . .
C19 C 0.5442(4) 0.7230(4) 0.4443(4) 0.112(3) Uani 1 1 d . . . . .
H19A H 0.514193 0.708777 0.472617 0.168 Uiso 1 1 calc GR . . . .
H19B H 0.517523 0.746983 0.411611 0.168 Uiso 1 1 calc GR . . . .
H19C H 0.580039 0.751423 0.464555 0.168 Uiso 1 1 calc GR . . . .
C20 C 0.6910(4) 0.5226(3) 0.4753(3) 0.078(2) Uani 1 1 d . . . . .
H20A H 0.739128 0.535046 0.477799 0.118 Uiso 1 1 calc GR . . . .
H20B H 0.685045 0.477549 0.460823 0.118 Uiso 1 1 calc GR . . . .
H20C H 0.676823 0.525710 0.514868 0.118 Uiso 1 1 calc GR . . . .
C21 C 0.8603(3) 0.4629(3) 0.3565(3) 0.0569(15) Uani 1 1 d . . . . .
C22 C 0.8916(3) 0.4395(3) 0.4106(3) 0.0628(16) Uani 1 1 d . . . . .
C23 C 0.9608(3) 0.4468(3) 0.4245(3) 0.0739(19) Uani 1 1 d . . . . .
H23 H 0.982756 0.429205 0.460941 0.089 Uiso 1 1 calc R . . . .
C24 C 0.9997(3) 0.4783(4) 0.3880(3) 0.075(2) Uani 1 1 d . . . . .
C25 C 0.9667(3) 0.5031(3) 0.3343(3) 0.074(2) Uani 1 1 d . . . . .
H25 H 0.992904 0.525071 0.308408 0.089 Uiso 1 1 calc R . . . .
C26 C 0.8971(3) 0.4965(3) 0.3174(2) 0.0573(16) Uani 1 1 d . . . . .
C27 C 0.8488(4) 0.4068(4) 0.4526(3) 0.090(2) Uani 1 1 d . . . . .
H27A H 0.802073 0.423848 0.445307 0.135 Uiso 1 1 calc GR . . . .
H27B H 0.868599 0.415956 0.493841 0.135 Uiso 1 1 calc GR . . . .
H27C H 0.848122 0.359507 0.445842 0.135 Uiso 1 1 calc GR . . . .
C28 C 1.0758(3) 0.4853(4) 0.4047(3) 0.097(3) Uani 1 1 d . . . . .
H28A H 1.086179 0.497929 0.446651 0.145 Uiso 1 1 calc GR . . . .
H28B H 1.092721 0.519002 0.379836 0.145 Uiso 1 1 calc GR . . . .
H28C H 1.097962 0.443561 0.398490 0.145 Uiso 1 1 calc GR . . . .
C29 C 0.8635(3) 0.5245(3) 0.2601(3) 0.0731(19) Uani 1 1 d . . . . .
H29A H 0.895008 0.554587 0.244343 0.110 Uiso 1 1 calc GR . . . .
H29B H 0.822257 0.548177 0.266857 0.110 Uiso 1 1 calc GR . . . .
H29C H 0.851143 0.489120 0.231541 0.110 Uiso 1 1 calc GR . . . .
C30 C 0.6560(5) 0.1418(4) 0.0985(4) 0.108(3) Uani 1 1 d . . . . .
H30A H 0.685160 0.108148 0.083404 0.129 Uiso 1 1 calc R . . . .
H30B H 0.655963 0.134085 0.141553 0.129 Uiso 1 1 calc R . . . .
C31 C 0.5876(5) 0.1374(4) 0.0675(4) 0.103(3) Uani 1 1 d . . . . .
H31A H 0.587736 0.146095 0.024592 0.124 Uiso 1 1 calc R . . . .
H31B H 0.569569 0.092785 0.071676 0.124 Uiso 1 1 calc R . . . .
C32 C 0.4779(5) 0.1771(4) 0.0632(3) 0.097(3) Uani 1 1 d . . . . .
H32A H 0.459118 0.134590 0.074044 0.117 Uiso 1 1 calc R . . . .
H32B H 0.476504 0.178059 0.019465 0.117 Uiso 1 1 calc R . . . .
C33 C 0.4344(4) 0.2320(4) 0.0821(3) 0.096(3) Uani 1 1 d . . . . .
H33A H 0.386968 0.227995 0.061636 0.115 Uiso 1 1 calc R . . . .
H33B H 0.433728 0.230297 0.125541 0.115 Uiso 1 1 calc R . . . .
C34 C 0.4186(3) 0.3460(4) 0.0705(3) 0.091(3) Uani 1 1 d . . . . .
H34A H 0.403514 0.346985 0.110260 0.109 Uiso 1 1 calc R . . . .
H34B H 0.377736 0.342239 0.040082 0.109 Uiso 1 1 calc R . . . .
C35 C 0.4559(5) 0.4057(4) 0.0611(3) 0.092(3) Uani 1 1 d . . . . .
H35A H 0.471751 0.403859 0.021650 0.110 Uiso 1 1 calc R . . . .
H35B H 0.425191 0.443788 0.061403 0.110 Uiso 1 1 calc R . . . .
C36 C 0.5431(5) 0.4770(4) 0.1034(4) 0.103(3) Uani 1 1 d . . . . .
H36A H 0.551455 0.487373 0.062493 0.123 Uiso 1 1 calc R . . . .
H36B H 0.512687 0.510983 0.116247 0.123 Uiso 1 1 calc R . . . .
C37 C 0.6072(5) 0.4756(4) 0.1434(4) 0.103(3) Uani 1 1 d . . . . .
H37A H 0.627385 0.519923 0.146672 0.124 Uiso 1 1 calc R . . . .
H37B H 0.598884 0.461702 0.183508 0.124 Uiso 1 1 calc R . . . .
C38 C 0.7199(5) 0.4376(4) 0.1530(3) 0.106(3) Uani 1 1 d . . . . .
H38A H 0.720458 0.426808 0.195596 0.127 Uiso 1 1 calc R . . . .
H38B H 0.737131 0.482700 0.150091 0.127 Uiso 1 1 calc R . . . .
C39 C 0.7639(4) 0.3902(5) 0.1248(4) 0.109(3) Uani 1 1 d . . . . .
H39A H 0.763180 0.401344 0.082250 0.131 Uiso 1 1 calc R . . . .
H39B H 0.811628 0.393073 0.144722 0.131 Uiso 1 1 calc R . . . .
C40 C 0.7766(4) 0.2784(5) 0.1017(4) 0.120(3) Uani 1 1 d . . . . .
H40A H 0.825782 0.281257 0.117365 0.144 Uiso 1 1 calc R . . . .
H40B H 0.770867 0.286122 0.058233 0.144 Uiso 1 1 calc R . . . .
C41 C 0.7499(5) 0.2129(5) 0.1143(4) 0.121(3) Uani 1 1 d . . . . .
H41A H 0.777581 0.178780 0.098081 0.145 Uiso 1 1 calc R . . . .
H41B H 0.753648 0.206439 0.157828 0.145 Uiso 1 1 calc R . . . .
K1 K 0.59914(7) 0.30406(6) 0.13214(5) 0.0608(4) Uani 1 1 d . . . . .
N1 N 0.7483(2) 0.5093(2) 0.35713(19) 0.0587(13) Uani 1 1 d . . . . .
O1 O 0.6522(3) 0.4324(2) 0.1220(2) 0.0825(15) Uani 1 1 d . . . . .
O2 O 0.5112(3) 0.4131(2) 0.1047(2) 0.0789(14) Uani 1 1 d . . . . .
O3 O 0.4633(2) 0.2910(2) 0.06646(19) 0.0840(15) Uani 1 1 d . . . . .
O4 O 0.5459(3) 0.1829(2) 0.0908(2) 0.0926(16) Uani 1 1 d . . . . .
O5 O 0.6828(3) 0.2067(3) 0.0891(2) 0.0997(17) Uani 1 1 d . . . . .
O6 O 0.7392(2) 0.3264(3) 0.1299(2) 0.0922(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.452(11) 2_655 ?
C1 C2 1.390(8) . ?
C1 C6 1.470(7) . ?
C1 K1 3.243(4) . ?
C2 H2 1.00(5) . ?
C2 C3 1.430(8) . ?
C2 K1 3.312(5) . ?
C3 C4 1.430(7) . ?
C3 C7 1.435(7) . ?
C3 K1 3.449(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(8) . ?
C4 K1 3.350(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(9) . ?
C5 K1 3.252(6) . ?
C6 H6 0.89(7) . ?
C6 K1 3.297(6) . ?
C7 C8 1.434(7) . ?
C7 C10 1.418(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(7) . ?
C9 C12 1.513(7) . ?
C9 N1 1.347(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(7) . ?
C11 C21 1.509(8) . ?
C11 N1 1.360(6) . ?
C12 C13 1.373(8) . ?
C12 C17 1.417(7) . ?
C13 C14 1.390(7) . ?
C13 C18 1.497(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C15 C16 1.379(9) . ?
C15 C19 1.530(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(8) . ?
C17 C20 1.494(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.380(8) . ?
C21 C26 1.407(7) . ?
C22 C23 1.369(8) . ?
C22 C27 1.518(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(8) . ?
C24 C25 1.395(9) . ?
C24 C28 1.506(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(8) . ?
C26 C29 1.489(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.438(12) . ?
C30 O5 1.458(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 O4 1.398(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.513(11) . ?
C32 O4 1.406(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 O3 1.403(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.459(10) . ?
C34 O3 1.442(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 O2 1.375(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.452(11) . ?
C36 O2 1.454(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 K1 3.521(8) . ?
C37 O1 1.391(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.507(11) . ?
C38 O1 1.426(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 O6 1.404(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.484(12) . ?
C40 O6 1.434(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 O5 1.374(10) . ?
K1 O1 2.849(5) . ?
K1 O2 2.843(5) . ?
K1 O3 2.895(5) . ?
K1 O4 2.803(5) . ?
K1 O5 2.851(5) . ?
K1 O6 2.817(5) . ?

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
C1 C1 C6 121.2(4) 2_655 . ?
C1 C1 K1 112.5(4) 2_655 . ?
C2 C1 C1 121.4(3) . 2_655 ?
C2 C1 C6 117.4(5) . . ?
C2 C1 K1 80.6(3) . . ?
C6 C1 K1 79.1(3) . . ?
C1 C2 H2 113(3) . . ?
C1 C2 C3 124.9(5) . . ?
C1 C2 K1 75.0(3) . . ?
C3 C2 H2 122(3) . . ?
C3 C2 K1 83.2(3) . . ?
K1 C2 H2 119(3) . . ?
C2 C3 C4 115.5(5) . . ?
C2 C3 C7 121.2(5) . . ?
C2 C3 K1 72.5(3) . . ?
C4 C3 C7 123.3(5) . . ?
C4 C3 K1 74.0(3) . . ?
C7 C3 K1 124.2(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 K1 81.8(3) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 K1 74.0(4) . . ?
K1 C4 H4 114.9 . . ?
C4 C5 H5 117.7 . . ?
C4 C5 C6 124.6(6) . . ?
C4 C5 K1 82.1(4) . . ?
C6 C5 H5 117.7 . . ?
C6 C5 K1 79.5(4) . . ?
K1 C5 H5 110.2 . . ?
C1 C6 H6 107(5) . . ?
C1 C6 K1 75.0(3) . . ?
C5 C6 C1 116.6(6) . . ?
C5 C6 H6 126(5) . . ?
C5 C6 K1 75.9(3) . . ?
K1 C6 H6 88(5) . . ?
C8 C7 C3 123.1(5) . . ?
C10 C7 C3 123.2(5) . . ?
C10 C7 C8 113.6(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C12 120.3(5) . . ?
N1 C9 C8 124.4(5) . . ?
N1 C9 C12 115.3(5) . . ?
C7 C10 H10 119.5 . . ?
C11 C10 C7 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C21 122.0(5) . . ?
N1 C11 C10 123.7(5) . . ?
N1 C11 C21 114.3(5) . . ?
C13 C12 C9 122.5(5) . . ?
C13 C12 C17 121.1(5) . . ?
C17 C12 C9 116.4(6) . . ?
C12 C13 C14 118.2(5) . . ?
C12 C13 C18 121.3(5) . . ?
C14 C13 C18 120.5(6) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.3(7) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C19 119.8(7) . . ?
C16 C15 C14 118.8(6) . . ?
C16 C15 C19 121.4(6) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(6) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C20 122.4(5) . . ?
C16 C17 C12 118.5(6) . . ?
C16 C17 C20 119.1(5) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C11 119.2(5) . . ?
C22 C21 C26 121.6(6) . . ?
C26 C21 C11 119.1(6) . . ?
C21 C22 C27 119.5(6) . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 C27 122.1(6) . . ?
C22 C23 H23 118.6 . . ?
C22 C23 C24 122.9(7) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 117.8(6) . . ?
C23 C24 C28 121.4(7) . . ?
C25 C24 C28 120.8(6) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(6) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C29 122.1(5) . . ?
C25 C26 C21 117.3(6) . . ?
C25 C26 C29 120.5(5) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C31 C30 O5 108.8(7) . . ?
O5 C30 H30A 109.9 . . ?
O5 C30 H30B 109.9 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O4 C31 C30 109.8(7) . . ?
O4 C31 H31A 109.7 . . ?
O4 C31 H31B 109.7 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 C33 110.9(7) . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
O3 C33 C32 107.4(5) . . ?
O3 C33 H33A 110.2 . . ?
O3 C33 H33B 110.2 . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
O3 C34 H34A 110.0 . . ?
O3 C34 H34B 110.0 . . ?
O3 C34 C35 108.4(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O2 C35 C34 110.7(6) . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
C37 C36 O2 108.2(7) . . ?
O2 C36 H36A 110.1 . . ?
O2 C36 H36B 110.1 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C36 C37 K1 87.0(5) . . ?
H37A C37 H37B 108.2 . . ?
K1 C37 H37A 158.8 . . ?
K1 C37 H37B 76.6 . . ?
O1 C37 C36 109.9(7) . . ?
O1 C37 H37A 109.7 . . ?
O1 C37 H37B 109.7 . . ?
O1 C37 K1 50.6(3) . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
O1 C38 H38A 110.2 . . ?
O1 C38 H38B 110.2 . . ?
O1 C38 C39 107.5(7) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
O6 C39 C38 109.5(6) . . ?
O6 C39 H39A 109.8 . . ?
O6 C39 H39B 109.8 . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
O6 C40 H40A 110.0 . . ?
O6 C40 H40B 110.0 . . ?
O6 C40 C41 108.3(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O5 C41 C40 110.6(8) . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
C1 K1 C2 24.45(13) . . ?
C1 K1 C3 43.74(13) . . ?
C1 K1 C4 51.13(14) . . ?
C1 K1 C5 44.14(14) . . ?
C1 K1 C6 25.97(13) . . ?
C2 K1 C3 24.30(13) . . ?
C2 K1 C4 42.57(14) . . ?
C4 K1 C3 24.22(13) . . ?
C5 K1 C2 49.36(14) . . ?
C5 K1 C3 42.40(14) . . ?
C5 K1 C4 23.94(14) . . ?
C5 K1 C6 24.63(16) . . ?
C6 K1 C2 43.41(15) . . ?
C6 K1 C3 50.63(16) . . ?
C6 K1 C4 43.30(16) . . ?
O1 K1 C1 115.02(13) . . ?
O1 K1 C2 91.40(13) . . ?
O1 K1 C3 81.49(13) . . ?
O1 K1 C4 94.88(15) . . ?
O1 K1 C5 118.82(16) . . ?
O1 K1 C6 131.92(16) . . ?
O1 K1 O3 111.67(16) . . ?
O1 K1 O5 112.19(16) . . ?
O2 K1 C1 91.91(13) . . ?
O2 K1 C2 84.46(14) . . ?
O2 K1 C3 98.08(14) . . ?
O2 K1 C4 122.30(14) . . ?
O2 K1 C5 133.46(13) . . ?
O2 K1 C6 117.20(13) . . ?
O2 K1 O1 58.70(16) . . ?
O2 K1 O3 57.65(15) . . ?
O2 K1 O5 147.18(15) . . ?
O3 K1 C1 89.26(13) . . ?
O3 K1 C2 104.64(13) . . ?
O3 K1 C3 128.94(11) . . ?
O3 K1 C4 139.57(13) . . ?
O3 K1 C5 121.56(15) . . ?
O3 K1 C6 97.86(15) . . ?
O4 K1 C1 87.60(14) . . ?
O4 K1 C2 111.83(14) . . ?
O4 K1 C3 122.30(14) . . ?
O4 K1 C4 106.30(16) . . ?
O4 K1 C5 82.71(16) . . ?
O4 K1 C6 72.09(16) . . ?
O4 K1 O1 155.96(13) . . ?
O4 K1 O2 115.53(19) . . ?
O4 K1 O3 57.88(17) . . ?
O4 K1 O5 58.41(19) . . ?
O4 K1 O6 117.50(17) . . ?
O5 K1 C1 118.52(15) . . ?
O5 K1 C2 128.33(16) . . ?
O5 K1 C3 112.19(16) . . ?
O5 K1 C4 88.47(16) . . ?
O5 K1 C5 79.29(15) . . ?
O5 K1 C6 92.55(15) . . ?
O5 K1 O3 107.52(17) . . ?
O6 K1 C1 122.58(15) . . ?
O6 K1 C2 105.69(15) . . ?
O6 K1 C3 81.62(13) . . ?
O6 K1 C4 71.85(14) . . ?
O6 K1 C5 86.17(16) . . ?
O6 K1 C6 110.79(16) . . ?
O6 K1 O1 58.26(16) . . ?
O6 K1 O2 116.21(16) . . ?
O6 K1 O3 148.15(13) . . ?
O6 K1 O5 59.09(18) . . ?
C9 N1 C11 115.8(5) . . ?
C37 O1 C38 112.5(7) . . ?
C37 O1 K1 107.2(4) . . ?
C38 O1 K1 111.1(4) . . ?
C35 O2 C36 112.8(7) . . ?
C35 O2 K1 118.1(4) . . ?
C36 O2 K1 117.2(4) . . ?
C33 O3 C34 112.3(5) . . ?
C33 O3 K1 109.3(4) . . ?
C34 O3 K1 115.3(4) . . ?
C31 O4 C32 110.8(7) . . ?
C31 O4 K1 120.1(5) . . ?
C32 O4 K1 121.0(5) . . ?
C30 O5 K1 110.2(4) . . ?
C41 O5 C30 111.9(7) . . ?
C41 O5 K1 111.5(5) . . ?
C39 O6 C40 113.1(6) . . ?
C39 O6 K1 120.5(5) . . ?
C40 O6 K1 117.9(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
C1 C1 C2 C3 178.9(5) 2_655 . . . ?
C1 C1 C2 K1 -110.7(6) 2_655 . . . ?
C1 C1 C6 C5 175.2(6) 2_655 . . . ?
C1 C1 C6 K1 109.8(6) 2_655 . . . ?
C1 C2 C3 C4 4.5(7) . . . . ?
C1 C2 C3 C7 -173.7(5) . . . . ?
C1 C2 C3 K1 66.4(5) . . . . ?
C2 C1 C6 C5 -7.9(7) . . . . ?
C2 C1 C6 K1 -73.3(4) . . . . ?
C2 C3 C4 C5 -5.0(7) . . . . ?
C2 C3 C4 K1 61.0(4) . . . . ?
C2 C3 C7 C8 4.3(7) . . . . ?
C2 C3 C7 C10 -179.7(4) . . . . ?
C3 C4 C5 C6 -1.2(9) . . . . ?
C3 C4 C5 K1 70.2(5) . . . . ?
C3 C7 C8 C9 174.4(5) . . . . ?
C3 C7 C10 C11 -175.5(5) . . . . ?
C4 C3 C7 C8 -173.7(5) . . . . ?
C4 C3 C7 C10 2.2(8) . . . . ?
C4 C5 C6 C1 7.8(9) . . . . ?
C4 C5 C6 K1 72.6(6) . . . . ?
C6 C1 C2 C3 2.0(7) . . . . ?
C6 C1 C2 K1 72.4(4) . . . . ?
C7 C3 C4 C5 173.2(5) . . . . ?
C7 C3 C4 K1 -120.8(4) . . . . ?
C7 C8 C9 C12 -175.1(5) . . . . ?
C7 C8 C9 N1 3.4(8) . . . . ?
C7 C10 C11 C21 176.0(5) . . . . ?
C7 C10 C11 N1 -0.9(8) . . . . ?
C8 C7 C10 C11 0.7(7) . . . . ?
C8 C9 C12 C13 -72.6(7) . . . . ?
C8 C9 C12 C17 110.7(6) . . . . ?
C8 C9 N1 C11 -3.3(7) . . . . ?
C9 C12 C13 C14 -179.2(5) . . . . ?
C9 C12 C13 C18 1.1(9) . . . . ?
C9 C12 C17 C16 178.8(5) . . . . ?
C9 C12 C17 C20 -0.4(8) . . . . ?
C10 C7 C8 C9 -1.9(7) . . . . ?
C10 C11 C21 C22 -86.0(7) . . . . ?
C10 C11 C21 C26 98.8(6) . . . . ?
C10 C11 N1 C9 2.1(7) . . . . ?
C11 C21 C22 C23 -178.5(5) . . . . ?
C11 C21 C22 C27 1.6(9) . . . . ?
C11 C21 C26 C25 177.6(5) . . . . ?
C11 C21 C26 C29 -2.2(8) . . . . ?
C12 C9 N1 C11 175.2(4) . . . . ?
C12 C13 C14 C15 2.8(9) . . . . ?
C13 C12 C17 C16 2.0(8) . . . . ?
C13 C12 C17 C20 -177.1(6) . . . . ?
C13 C14 C15 C16 -2.4(9) . . . . ?
C13 C14 C15 C19 174.9(6) . . . . ?
C14 C15 C16 C17 1.8(9) . . . . ?
C15 C16 C17 C12 -1.6(8) . . . . ?
C15 C16 C17 C20 177.6(6) . . . . ?
C17 C12 C13 C14 -2.6(8) . . . . ?
C17 C12 C13 C18 177.6(5) . . . . ?
C18 C13 C14 C15 -177.4(6) . . . . ?
C19 C15 C16 C17 -175.5(6) . . . . ?
C21 C11 N1 C9 -175.0(4) . . . . ?
C21 C22 C23 C24 2.6(10) . . . . ?
C22 C21 C26 C25 2.5(8) . . . . ?
C22 C21 C26 C29 -177.2(6) . . . . ?
C22 C23 C24 C25 -0.9(10) . . . . ?
C22 C23 C24 C28 -179.9(6) . . . . ?
C23 C24 C25 C26 0.0(10) . . . . ?
C24 C25 C26 C21 -0.8(9) . . . . ?
C24 C25 C26 C29 178.9(6) . . . . ?
C26 C21 C22 C23 -3.4(9) . . . . ?
C26 C21 C22 C27 176.7(6) . . . . ?
C27 C22 C23 C24 -177.5(6) . . . . ?
C28 C24 C25 C26 179.0(6) . . . . ?
C30 C31 O4 C32 -176.8(7) . . . . ?
C30 C31 O4 K1 34.3(8) . . . . ?
C31 C30 O5 C41 -175.9(6) . . . . ?
C31 C30 O5 K1 59.4(7) . . . . ?
C32 C33 O3 C34 167.6(6) . . . . ?
C32 C33 O3 K1 -63.0(6) . . . . ?
C33 C32 O4 C31 -172.2(5) . . . . ?
C33 C32 O4 K1 -23.6(7) . . . . ?
C34 C35 O2 C36 -169.9(5) . . . . ?
C34 C35 O2 K1 48.4(6) . . . . ?
C35 C34 O3 C33 172.8(6) . . . . ?
C35 C34 O3 K1 46.7(6) . . . . ?
C36 C37 O1 C38 169.2(6) . . . . ?
C36 C37 O1 K1 -68.3(6) . . . . ?
C37 C36 O2 C35 -169.8(6) . . . . ?
C37 C36 O2 K1 -27.7(7) . . . . ?
C38 C39 O6 C40 177.4(7) . . . . ?
C38 C39 O6 K1 30.1(9) . . . . ?
C39 C38 O1 C37 -178.3(6) . . . . ?
C39 C38 O1 K1 61.5(6) . . . . ?
C40 C41 O5 C30 177.5(6) . . . . ?
C40 C41 O5 K1 -58.5(7) . . . . ?
C41 C40 O6 C39 175.3(8) . . . . ?
C41 C40 O6 K1 -36.5(10) . . . . ?
K1 C1 C2 C3 -70.4(5) . . . . ?
K1 C1 C6 C5 65.4(5) . . . . ?
K1 C2 C3 C4 -61.9(4) . . . . ?
K1 C2 C3 C7 119.9(4) . . . . ?
K1 C3 C4 C5 -66.0(5) . . . . ?
K1 C3 C7 C8 93.5(5) . . . . ?
K1 C3 C7 C10 -90.6(6) . . . . ?
K1 C4 C5 C6 -71.3(6) . . . . ?
K1 C5 C6 C1 -64.8(4) . . . . ?
K1 C37 O1 C38 -122.5(6) . . . . ?
N1 C9 C12 C13 108.8(6) . . . . ?
N1 C9 C12 C17 -67.9(6) . . . . ?
N1 C11 C21 C22 91.1(6) . . . . ?
N1 C11 C21 C26 -84.1(6) . . . . ?
O1 C38 C39 O6 -60.5(8) . . . . ?
O2 C36 C37 K1 19.5(5) . . . . ?
O2 C36 C37 O1 65.5(7) . . . . ?
O3 C34 C35 O2 -62.4(6) . . . . ?
O4 C32 C33 O3 58.5(7) . . . . ?
O5 C30 C31 O4 -62.3(8) . . . . ?
O6 C40 C41 O5 63.9(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.243 0.250 0.007 1085.9 265.9 ?
2 -0.589 0.750 0.339 1085.9 265.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
