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

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

data_fb156
_database_code_depnum_ccdc_archive 'CCDC 2123273'
loop_
_audit_author_name
_audit_author_address
'Florian Benner'
;Department of Chemistry, Michigan State University, East Lansing, MI, USA
United States of America
;
_audit_update_record             
;
2021-11-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-19

# start Validation Reply Form
_vrf_PLAT234_fb156               
;
PROBLEM: Large Hirshfeld Difference C30 --C33_b . 0.24 Ang.
RESPONSE: These atoms are part of a cocrystallized toluene molecule for which a disorder over two positions was modeled. 
;
_vrf_PLAT973_fb156               
;
PROBLEM: Check Calcd Positive Resid. Density on Y1 1.03 eA-3
RESPONSE: Residual electron density of these very heavy atoms often lead to high electron residuals.  Attempts were made via absorption correction to minimize these for the current data.
;
# end Validation Reply Form

_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H68 N4 Y2, C7 H7'
_chemical_formula_sum            'C61 H75 N4 Y2'
_chemical_formula_weight         1042.07
_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 0.0033 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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5717(10)
_cell_length_b                   11.0365(10)
_cell_length_c                   12.4271(12)
_cell_angle_alpha                67.8112(11)
_cell_angle_beta                 87.4492(12)
_cell_angle_gamma                79.2874(12)
_cell_volume                     1318.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7658
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  0.8465
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.7677.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             547
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.0620
-1.00 0.00 -1.00 0.1050
-1.00 -2.00 -2.00 0.1020
1.00 2.00 2.00 0.1080
-1.00 0.00 -2.00 0.1020
1.00 0.00 2.00 0.0820
-1.00 2.00 -2.00 0.0860
1.00 -2.00 2.00 0.0460
1.00 -1.00 -1.00 0.0820
-1.00 1.00 1.00 0.1230
-1.00 0.00 2.00 0.1090
0.00 -1.00 1.00 0.0590
-1.00 2.00 0.00 0.0800
0.00 1.00 -1.00 0.0900
0.00 -2.00 1.00 0.0570
-2.00 -1.00 1.00 0.0980
-1.00 -2.00 1.00 0.0690
1.00 0.00 0.00 0.0610
2.00 2.00 1.00 0.0780
1.00 -5.00 -5.00 0.0890
2.00 -5.00 -1.00 0.0480
-3.00 -3.00 -1.00 0.0850
-2.00 5.00 -1.00 0.0650
-1.00 -1.00 -3.00 0.1040
1.00 -1.00 -5.00 0.1020
-1.00 4.00 -1.00 0.0610
7.00 5.00 -1.00 0.0610

_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.122
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21396
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         1.770
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3936
_reflns_number_total             4822
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.053
_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)+(0.0674P)²+0.1669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H30(0.5) C32(0.5) H32(0.5) C29(0.5) C31(0.5) H31(0.5) C28(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) C33(0.5) H33(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C26(H26), C24(H24), C30(H30), C32(H32), C31(H31), C33(H33)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C20(H20A,H20B,H20C),
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C),
  C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Y1 Y 0.69494(3) 0.26004(3) 0.66308(3) 0.02513(13) Uani 1 1 d . . . . .
N1 N 0.5545(2) 0.4641(3) 0.6485(2) 0.0238(6) Uani 1 1 d . . . . .
N2 N 0.4171(3) 0.6485(3) 0.5239(2) 0.0253(6) Uani 1 1 d . . . . .
C13 C 0.6458(3) 0.0180(3) 0.7307(3) 0.0306(8) Uani 1 1 d . . . . .
C15 C 0.6155(4) 0.1109(3) 0.8687(3) 0.0332(8) Uani 1 1 d . . . . .
C1 C 0.8664(3) 0.4146(4) 0.6389(3) 0.0337(8) Uani 1 1 d . . . . .
C25 C 0.4107(4) 0.7586(4) 0.7733(3) 0.0373(9) Uani 1 1 d . . . . .
H25 H 0.3763 0.8289 0.7986 0.045 Uiso 1 1 calc R . . . .
C23 C 0.5451(3) 0.5425(3) 0.8154(3) 0.0314(8) Uani 1 1 d . . . . .
H23 H 0.6009 0.4666 0.8667 0.038 Uiso 1 1 calc R . . . .
C12 C 0.5227(3) 0.1013(3) 0.7092(3) 0.0317(8) Uani 1 1 d . . . . .
C26 C 0.3787(3) 0.7692(3) 0.6633(3) 0.0328(8) Uani 1 1 d . . . . .
H26 H 0.3229 0.8456 0.6127 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5052(3) 0.1579(3) 0.7952(3) 0.0340(9) Uani 1 1 d . . . . .
C24 C 0.4929(4) 0.6467(4) 0.8483(3) 0.0357(9) Uani 1 1 d . . . . .
H24 H 0.5130 0.6424 0.9235 0.043 Uiso 1 1 calc R . . . .
C4 C 0.9523(3) 0.1976(4) 0.6683(3) 0.0369(9) Uani 1 1 d . . . . .
C5 C 0.9217(3) 0.2897(4) 0.7243(3) 0.0380(9) Uani 1 1 d . . . . .
C17 C 0.4245(4) 0.1182(4) 0.6189(4) 0.0452(10) Uani 1 1 d . . . . .
H17A H 0.3813 0.2115 0.5859 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.3609 0.0617 0.6547 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.4673 0.0925 0.5571 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.8184(4) 0.5099(4) 0.4181(3) 0.0428(10) Uani 1 1 d . . . . .
H7A H 0.8031 0.4727 0.3606 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.8851 0.5647 0.3906 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.7385 0.5649 0.4288 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.8354(4) 0.5452(4) 0.6555(4) 0.0495(11) Uani 1 1 d . . . . .
H6A H 0.7590 0.6002 0.6079 0.074 Uiso 1 1 calc GR . . . .
H6B H 0.9085 0.5916 0.6318 0.074 Uiso 1 1 calc GR . . . .
H6C H 0.8185 0.5286 0.7375 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.6302(5) 0.1351(4) 0.9787(3) 0.0509(11) Uani 1 1 d . . . . .
H20A H 0.7197 0.1029 1.0076 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.5734 0.0875 1.0376 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.6070 0.2307 0.9624 0.076 Uiso 1 1 calc GR . . . .
C18 C 0.7013(4) -0.0704(4) 0.6661(4) 0.0443(10) Uani 1 1 d . . . . .
H18A H 0.6870 -0.0205 0.5823 0.067 Uiso 1 1 calc GR . . . .
H18B H 0.6589 -0.1479 0.6902 0.067 Uiso 1 1 calc GR . . . .
H18C H 0.7939 -0.1001 0.6838 0.067 Uiso 1 1 calc GR . . . .
C16 C 0.3825(4) 0.2401(4) 0.8156(4) 0.0483(11) Uani 1 1 d . . . . .
H16A H 0.3965 0.3304 0.8004 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.3575 0.1993 0.8964 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.3139 0.2441 0.7632 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.8205(4) -0.0694(4) 0.8982(4) 0.0480(11) Uani 1 1 d . . . . .
H19A H 0.8766 -0.1033 0.8470 0.072 Uiso 1 1 calc GR . . . .
H19B H 0.7947 -0.1442 0.9625 0.072 Uiso 1 1 calc GR . . . .
H19C H 0.8670 -0.0203 0.9293 0.072 Uiso 1 1 calc GR . . . .
C8 C 0.9363(4) 0.2037(4) 0.4592(4) 0.0484(11) Uani 1 1 d . . . . .
H8A H 1.0280 0.1929 0.4413 0.073 Uiso 1 1 calc GR . . . .
H8B H 0.8856 0.2622 0.3885 0.073 Uiso 1 1 calc GR . . . .
H8C H 0.9100 0.1165 0.4886 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.9571(5) 0.2663(5) 0.8474(4) 0.0628(13) Uani 1 1 d . . . . .
H10A H 0.8875 0.3135 0.8795 0.094 Uiso 1 1 calc GR . . . .
H10B H 1.0367 0.2993 0.8484 0.094 Uiso 1 1 calc GR . . . .
H10C H 0.9700 0.1707 0.8944 0.094 Uiso 1 1 calc GR . . . .
C9 C 1.0393(4) 0.0625(4) 0.7149(4) 0.0610(13) Uani 1 1 d . . . . .
H9A H 1.0475 0.0315 0.7997 0.091 Uiso 1 1 calc GR . . . .
H9B H 1.1245 0.0695 0.6812 0.091 Uiso 1 1 calc GR . . . .
H9C H 1.0023 -0.0009 0.6938 0.091 Uiso 1 1 calc GR . . . .
C21 C 0.4930(3) 0.5288(3) 0.5438(3) 0.0250(7) Uani 1 1 d . . . . .
C22 C 0.5139(3) 0.5519(3) 0.7050(3) 0.0258(7) Uani 1 1 d . . . . .
C27 C 0.4306(3) 0.6642(3) 0.6288(3) 0.0258(7) Uani 1 1 d . . . . .
C14 C 0.7023(3) 0.0221(3) 0.8302(3) 0.0319(8) Uani 1 1 d . . . . .
C3 C 0.9137(3) 0.2642(4) 0.5498(3) 0.0341(9) Uani 1 1 d . . . . .
C2 C 0.8621(3) 0.3986(3) 0.5317(3) 0.0321(8) Uani 1 1 d . . . . .
C30 C 0.9548(7) 0.5911(5) 0.9204(5) 0.0648(14) Uani 1 1 d . . . . .
H30 H 0.9160 0.6660 0.8554 0.078 Uiso 0.5 1 calc R . P A 2
C32 C 0.8095(17) 0.499(2) 1.0455(14) 0.058(4) Uani 0.5 1 d . . P B 1
H32 H 0.7231 0.4962 1.0696 0.069 Uiso 0.5 1 calc R . P B 1
C29 C 0.9367(9) 0.4895(10) 1.0277(9) 0.052(2) Uani 0.5 1 d . . P C 2
C31 C 0.8388(12) 0.5845(12) 0.9536(13) 0.075(3) Uani 0.5 1 d . . P B 1
H31 H 0.7712 0.6488 0.9054 0.090 Uiso 0.5 1 calc R . P B 1
C28 C 0.823(3) 0.454(3) 1.096(2) 0.103(9) Uani 0.5 1 d . . P C 2
H28A H 0.7620 0.4370 1.0481 0.155 Uiso 0.5 1 calc GR . P C 2
H28B H 0.7825 0.5269 1.1190 0.155 Uiso 0.5 1 calc GR . P C 2
H28C H 0.8493 0.3732 1.1649 0.155 Uiso 0.5 1 calc GR . P C 2
C33 C 0.931(2) 0.3929(15) 1.1199(13) 0.113(7) Uani 0.5 1 d . . P B 1
H33 H 0.9198 0.3217 1.1903 0.136 Uiso 0.5 1 calc R . P B 1


_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
Y1 N1 2.404(3) . ?
Y1 N2 2.419(3) 2_666 ?
Y1 C13 2.625(3) . ?
Y1 C15 2.662(3) . ?
Y1 C1 2.646(3) . ?
Y1 C12 2.655(3) . ?
Y1 C11 2.672(3) . ?
Y1 C4 2.677(3) . ?
Y1 C5 2.660(4) . ?
Y1 C14 2.652(3) . ?
Y1 C3 2.652(3) . ?
Y1 C2 2.644(3) . ?
N1 C21 1.351(4) . ?
N1 C22 1.396(4) . ?
N2 Y1 2.419(3) 2_666 ?
N2 C21 1.352(4) . ?
N2 C27 1.395(4) . ?
C13 C12 1.418(5) . ?
C13 C18 1.509(5) . ?
C13 C14 1.415(5) . ?
C15 C11 1.406(5) . ?
C15 C20 1.509(5) . ?
C15 C14 1.418(5) . ?
C1 C5 1.421(5) . ?
C1 C6 1.506(5) . ?
C1 C2 1.413(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(5) . ?
C25 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(5) . ?
C23 C22 1.386(5) . ?
C12 C11 1.418(5) . ?
C12 C17 1.498(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(4) . ?
C11 C16 1.509(5) . ?
C24 H24 0.9500 . ?
C4 C5 1.419(5) . ?
C4 C9 1.513(5) . ?
C4 C3 1.414(5) . ?
C5 C10 1.504(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C2 1.501(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C14 1.509(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C3 1.502(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 C21 1.444(6) 2_666 ?
C22 C27 1.411(5) . ?
C3 C2 1.417(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.332(11) 2_767 ?
C30 C29 1.414(11) . ?
C30 C31 1.283(13) . ?
C30 C33 1.30(2) 2_767 ?
C32 H32 0.9500 . ?
C32 C31 1.248(19) . ?
C32 C33 1.61(3) . ?
C29 C30 1.332(11) 2_767 ?
C29 C29 1.493(19) 2_767 ?
C29 C28 1.46(3) . ?
C31 H31 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C30 1.30(2) 2_767 ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 N2 72.00(9) . 2_666 ?
N1 Y1 C13 129.67(10) . . ?
N1 Y1 C15 96.25(10) . . ?
N1 Y1 C1 79.82(10) . . ?
N1 Y1 C12 99.37(10) . . ?
N1 Y1 C11 81.08(10) . . ?
N1 Y1 C4 130.72(10) . . ?
N1 Y1 C5 103.51(11) . . ?
N1 Y1 C14 127.02(10) . . ?
N1 Y1 C3 120.61(10) . . ?
N1 Y1 C2 89.70(10) . . ?
N2 Y1 C13 97.88(10) 2_666 . ?
N2 Y1 C15 128.73(10) 2_666 . ?
N2 Y1 C1 103.98(10) 2_666 . ?
N2 Y1 C12 80.91(10) 2_666 . ?
N2 Y1 C11 98.63(10) 2_666 . ?
N2 Y1 C4 118.23(10) 2_666 . ?
N2 Y1 C5 130.57(10) 2_666 . ?
N2 Y1 C14 128.54(10) 2_666 . ?
N2 Y1 C3 87.69(10) 2_666 . ?
N2 Y1 C2 79.38(10) 2_666 . ?
C13 Y1 C15 51.34(11) . . ?
C13 Y1 C1 148.07(12) . . ?
C13 Y1 C12 31.16(11) . . ?
C13 Y1 C11 51.04(11) . . ?
C13 Y1 C4 98.06(11) . . ?
C13 Y1 C5 118.13(12) . . ?
C13 Y1 C14 31.10(11) . . ?
C13 Y1 C3 107.60(11) . . ?
C13 Y1 C2 138.07(11) . . ?
C15 Y1 C11 30.55(11) . . ?
C15 Y1 C4 107.19(11) . . ?
C1 Y1 C15 123.30(11) . . ?
C1 Y1 C12 174.40(11) . . ?
C1 Y1 C11 144.05(11) . . ?
C1 Y1 C4 51.01(11) . . ?
C1 Y1 C5 31.06(11) . . ?
C1 Y1 C14 124.95(11) . . ?
C1 Y1 C3 51.32(11) . . ?
C12 Y1 C15 51.17(11) . . ?
C12 Y1 C11 30.87(11) . . ?
C12 Y1 C4 129.18(11) . . ?
C12 Y1 C5 145.61(11) . . ?
C11 Y1 C4 136.04(11) . . ?
C5 Y1 C15 100.62(12) . . ?
C5 Y1 C11 129.99(12) . . ?
C5 Y1 C4 30.83(11) . . ?
C14 Y1 C15 30.95(11) . . ?
C14 Y1 C12 51.28(11) . . ?
C14 Y1 C11 50.74(11) . . ?
C14 Y1 C4 86.25(11) . . ?
C14 Y1 C5 94.33(11) . . ?
C3 Y1 C15 136.16(11) . . ?
C3 Y1 C12 132.45(11) . . ?
C3 Y1 C11 158.24(11) . . ?
C3 Y1 C4 30.77(11) . . ?
C3 Y1 C5 51.22(12) . . ?
C3 Y1 C14 109.52(11) . . ?
C2 Y1 C15 151.74(12) . . ?
C2 Y1 C1 30.98(11) . . ?
C2 Y1 C12 154.54(11) . . ?
C2 Y1 C11 170.72(10) . . ?
C2 Y1 C4 50.89(11) . . ?
C2 Y1 C5 51.19(11) . . ?
C2 Y1 C14 137.07(11) . . ?
C2 Y1 C3 31.03(11) . . ?
C21 N1 Y1 113.15(19) . . ?
C21 N1 C22 102.2(3) . . ?
C22 N1 Y1 144.5(2) . . ?
C21 N2 Y1 112.7(2) . 2_666 ?
C21 N2 C27 101.8(3) . . ?
C27 N2 Y1 145.3(2) . 2_666 ?
C12 C13 Y1 75.58(19) . . ?
C12 C13 C18 125.7(3) . . ?
C18 C13 Y1 119.8(2) . . ?
C14 C13 Y1 75.52(19) . . ?
C14 C13 C12 108.3(3) . . ?
C14 C13 C18 125.8(3) . . ?
C11 C15 Y1 75.1(2) . . ?
C11 C15 C20 125.6(4) . . ?
C11 C15 C14 107.8(3) . . ?
C20 C15 Y1 123.4(2) . . ?
C14 C15 Y1 74.13(19) . . ?
C14 C15 C20 126.0(4) . . ?
C5 C1 Y1 75.0(2) . . ?
C5 C1 C6 126.0(4) . . ?
C6 C1 Y1 123.1(2) . . ?
C2 C1 Y1 74.45(19) . . ?
C2 C1 C5 108.0(3) . . ?
C2 C1 C6 125.5(4) . . ?
C26 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C24 C23 H23 121.0 . . ?
C24 C23 C22 118.0(3) . . ?
C22 C23 H23 121.0 . . ?
C13 C12 Y1 73.27(19) . . ?
C13 C12 C17 126.7(3) . . ?
C11 C12 Y1 75.2(2) . . ?
C11 C12 C13 107.2(3) . . ?
C11 C12 C17 125.9(3) . . ?
C17 C12 Y1 120.9(2) . . ?
C25 C26 H26 121.0 . . ?
C25 C26 C27 117.9(3) . . ?
C27 C26 H26 121.0 . . ?
C15 C11 Y1 74.4(2) . . ?
C15 C11 C12 108.8(3) . . ?
C15 C11 C16 124.7(4) . . ?
C12 C11 Y1 73.90(19) . . ?
C12 C11 C16 126.0(4) . . ?
C16 C11 Y1 124.2(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C5 C4 Y1 73.9(2) . . ?
C5 C4 C9 127.2(4) . . ?
C9 C4 Y1 129.6(3) . . ?
C3 C4 Y1 73.6(2) . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 C9 123.0(4) . . ?
C1 C5 Y1 73.9(2) . . ?
C1 C5 C10 125.2(4) . . ?
C4 C5 Y1 75.3(2) . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 C10 126.7(4) . . ?
C10 C5 Y1 122.9(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C21 N2 118.1(3) . . ?
N1 C21 C21 121.0(4) . 2_666 ?
N2 C21 C21 121.0(4) . 2_666 ?
N1 C22 C27 108.6(3) . . ?
C23 C22 N1 130.2(3) . . ?
C23 C22 C27 121.2(3) . . ?
N2 C27 C26 130.5(3) . . ?
N2 C27 C22 109.3(3) . . ?
C26 C27 C22 120.2(3) . . ?
C13 C14 Y1 73.38(19) . . ?
C13 C14 C15 107.9(3) . . ?
C13 C14 C19 126.7(3) . . ?
C15 C14 Y1 74.92(19) . . ?
C15 C14 C19 124.4(3) . . ?
C19 C14 Y1 126.3(2) . . ?
C4 C3 Y1 75.6(2) . . ?
C4 C3 C8 125.0(3) . . ?
C4 C3 C2 107.7(3) . . ?
C8 C3 Y1 120.6(2) . . ?
C2 C3 Y1 74.19(19) . . ?
C2 C3 C8 127.0(4) . . ?
C1 C2 Y1 74.57(19) . . ?
C1 C2 C7 124.4(3) . . ?
C1 C2 C3 108.3(3) . . ?
C7 C2 Y1 120.1(2) . . ?
C3 C2 Y1 74.8(2) . . ?
C3 C2 C7 127.2(3) . . ?
C29 C30 H30 147.1 2_767 . ?
C29 C30 H30 147.1 . . ?
C29 C30 C29 65.8(8) 2_767 . ?
C31 C30 C33 175.3(11) . 2_767 ?
C31 C32 H32 122.9 . . ?
C31 C32 C33 114.1(13) . . ?
C33 C32 H32 122.9 . . ?
C30 C29 C30 114.2(8) 2_767 . ?
C30 C29 C29 54.5(7) . 2_767 ?
C30 C29 C29 59.7(8) 2_767 2_767 ?
C30 C29 C28 112.2(13) 2_767 . ?
C30 C29 C28 133.6(13) . . ?
C28 C29 C29 171.9(17) . 2_767 ?
C30 C31 H31 118.0 . . ?
C32 C31 C30 123.9(12) . . ?
C32 C31 H31 118.0 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C33 C32 117.3(11) 2_767 . ?
C30 C33 H33 121.3 2_767 . ?
C32 C33 H33 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N1 C21 N2 -176.4(2) . . . . ?
Y1 N1 C21 C21 4.3(5) . . . 2_666 ?
Y1 N1 C22 C23 -4.7(6) . . . . ?
Y1 N1 C22 C27 174.2(3) . . . . ?
Y1 N2 C21 N1 -176.0(2) 2_666 . . . ?
Y1 N2 C21 C21 3.3(5) 2_666 . . 2_666 ?
Y1 N2 C27 C26 -8.0(6) 2_666 . . . ?
Y1 N2 C27 C22 173.5(3) 2_666 . . . ?
Y1 C13 C12 C11 -68.2(2) . . . . ?
Y1 C13 C12 C17 116.4(3) . . . . ?
Y1 C13 C14 C15 67.6(2) . . . . ?
Y1 C13 C14 C19 -123.2(4) . . . . ?
Y1 C15 C11 C12 66.4(2) . . . . ?
Y1 C15 C11 C16 -121.1(3) . . . . ?
Y1 C15 C14 C13 -66.5(2) . . . . ?
Y1 C15 C14 C19 123.9(3) . . . . ?
Y1 C1 C5 C4 68.3(2) . . . . ?
Y1 C1 C5 C10 -119.2(4) . . . . ?
Y1 C1 C2 C7 116.2(3) . . . . ?
Y1 C1 C2 C3 -67.8(2) . . . . ?
Y1 C12 C11 C15 -66.7(2) . . . . ?
Y1 C12 C11 C16 120.9(3) . . . . ?
Y1 C4 C5 C1 -67.4(2) . . . . ?
Y1 C4 C5 C10 120.3(4) . . . . ?
Y1 C4 C3 C8 -117.5(3) . . . . ?
Y1 C4 C3 C2 67.8(2) . . . . ?
Y1 C3 C2 C1 67.6(2) . . . . ?
Y1 C3 C2 C7 -116.5(3) . . . . ?
N1 C22 C27 N2 0.3(4) . . . . ?
N1 C22 C27 C26 -178.5(3) . . . . ?
C13 C12 C11 Y1 66.8(2) . . . . ?
C13 C12 C11 C15 0.1(4) . . . . ?
C13 C12 C11 C16 -172.3(3) . . . . ?
C25 C26 C27 N2 -178.8(3) . . . . ?
C25 C26 C27 C22 -0.4(5) . . . . ?
C23 C22 C27 N2 179.3(3) . . . . ?
C23 C22 C27 C26 0.5(5) . . . . ?
C12 C13 C14 Y1 -69.1(2) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C12 C13 C14 C19 167.7(3) . . . . ?
C26 C25 C24 C23 0.0(6) . . . . ?
C11 C15 C14 Y1 68.2(2) . . . . ?
C11 C15 C14 C13 1.6(4) . . . . ?
C11 C15 C14 C19 -167.9(3) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C23 C22 N1 178.4(3) . . . . ?
C24 C23 C22 C27 -0.4(5) . . . . ?
C4 C3 C2 Y1 -68.8(2) . . . . ?
C4 C3 C2 C1 -1.2(4) . . . . ?
C4 C3 C2 C7 174.7(3) . . . . ?
C5 C1 C2 Y1 68.2(2) . . . . ?
C5 C1 C2 C7 -175.7(3) . . . . ?
C5 C1 C2 C3 0.4(4) . . . . ?
C5 C4 C3 Y1 -66.3(2) . . . . ?
C5 C4 C3 C8 176.2(3) . . . . ?
C5 C4 C3 C2 1.5(4) . . . . ?
C17 C12 C11 Y1 -117.7(3) . . . . ?
C17 C12 C11 C15 175.6(3) . . . . ?
C17 C12 C11 C16 3.2(6) . . . . ?
C6 C1 C5 Y1 120.2(4) . . . . ?
C6 C1 C5 C4 -171.5(3) . . . . ?
C6 C1 C5 C10 1.0(6) . . . . ?
C6 C1 C2 Y1 -119.8(3) . . . . ?
C6 C1 C2 C7 -3.6(5) . . . . ?
C6 C1 C2 C3 172.4(3) . . . . ?
C20 C15 C11 Y1 120.6(4) . . . . ?
C20 C15 C11 C12 -172.9(3) . . . . ?
C20 C15 C11 C16 -0.4(6) . . . . ?
C20 C15 C14 Y1 -120.0(4) . . . . ?
C20 C15 C14 C13 173.5(3) . . . . ?
C20 C15 C14 C19 3.9(6) . . . . ?
C18 C13 C12 Y1 -116.6(3) . . . . ?
C18 C13 C12 C11 175.2(3) . . . . ?
C18 C13 C12 C17 -0.2(6) . . . . ?
C18 C13 C14 Y1 116.5(3) . . . . ?
C18 C13 C14 C15 -175.9(3) . . . . ?
C18 C13 C14 C19 -6.7(6) . . . . ?
C8 C3 C2 Y1 116.7(4) . . . . ?
C8 C3 C2 C1 -175.7(3) . . . . ?
C8 C3 C2 C7 0.2(6) . . . . ?
C9 C4 C5 Y1 -127.9(4) . . . . ?
C9 C4 C5 C1 164.7(4) . . . . ?
C9 C4 C5 C10 -7.6(6) . . . . ?
C9 C4 C3 Y1 127.0(4) . . . . ?
C9 C4 C3 C8 9.5(6) . . . . ?
C9 C4 C3 C2 -165.2(3) . . . . ?
C21 N1 C22 C23 -179.1(3) . . . . ?
C21 N1 C22 C27 -0.2(3) . . . . ?
C21 N2 C27 C26 178.4(4) . . . . ?
C21 N2 C27 C22 -0.2(3) . . . . ?
C22 N1 C21 N2 0.1(4) . . . . ?
C22 N1 C21 C21 -179.2(4) . . . 2_666 ?
C22 C23 C24 C25 0.1(5) . . . . ?
C27 N2 C21 N1 0.1(4) . . . . ?
C27 N2 C21 C21 179.4(4) . . . 2_666 ?
C14 C13 C12 Y1 69.1(2) . . . . ?
C14 C13 C12 C11 0.9(4) . . . . ?
C14 C13 C12 C17 -174.5(3) . . . . ?
C14 C15 C11 Y1 -67.5(2) . . . . ?
C14 C15 C11 C12 -1.1(4) . . . . ?
C14 C15 C11 C16 171.4(3) . . . . ?
C3 C4 C5 Y1 66.1(2) . . . . ?
C3 C4 C5 C1 -1.3(4) . . . . ?
C3 C4 C5 C10 -173.6(4) . . . . ?
C2 C1 C5 Y1 -67.8(2) . . . . ?
C2 C1 C5 C4 0.5(4) . . . . ?
C2 C1 C5 C10 173.0(3) . . . . ?
C29 C30 C29 C30 -0.004(2) 2_767 . . 2_767 ?
C29 C30 C29 C28 179(2) 2_767 . . . ?
C29 C30 C31 C32 1.6(19) 2_767 . . . ?
C29 C30 C31 C32 -1.0(15) . . . . ?
C31 C30 C29 C30 177.8(9) . . . 2_767 ?
C31 C30 C29 C29 177.8(9) . . . 2_767 ?
C31 C30 C29 C28 -2.9(18) . . . . ?
C31 C32 C33 C30 2(2) . . . 2_767 ?
C33 C30 C29 C30 -3.3(10) 2_767 . . 2_767 ?
C33 C30 C29 C29 -3.3(10) 2_767 . . 2_767 ?
C33 C30 C29 C28 176.1(19) 2_767 . . . ?
C33 C32 C31 C30 -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_fb439_k2_110720_1
_database_code_depnum_ccdc_archive 'CCDC 2123274'
loop_
_audit_author_name
_audit_author_address
'Florian Benner'
;Department of Chemistry, Michigan State University, East Lansing, MI, USA
United States of America
;
_audit_update_record             
;
2021-11-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-19

# start Validation Reply Form
_vrf_PLAT360_fb439_k2_110720_1   
;
PROBLEM: Short C(sp3)-C(sp3) Bond C79 - C80 . 1.28 Ang.
RESPONSE: This bond is part of a cocrystallized tetrahydrofuran molecule with large thermal motion. Attempts to devise a reasonable disorder model were unsuccessful. 
;
_vrf_PLAT234_fb439_k2_110720_1   
;
PROBLEM: Large Hirshfeld Difference C82 --C83 . 0.18 Ang.
RESPONSE: These atoms are part of a cocrystallized, disordered tetrahydrofuran molecule over two positions.
;
_vrf_PLAT410_fb439_k2_110720_1   
;
PROBLEM: Short Intra H...H Contact H79A ..H80B . 1.97 Ang.
RESPONSE: Theses atoms are part of a cocrystallized tetrahydrofuran molecule with large thermal motion. Attempts to devise a reasonable disorder model were unsuccessful. 
;
_vrf_PLAT971_fb439_k2_110720_1   
;
PROBLEM: Check Calcd Resid. Dens. 0.72A From Y2 1.52 eA-3
RESPONSE: Residual electron density of these very heavy atoms often lead to high electron residuals.  Attempts were made via absorption correction to minimize these for the current data.
;
# end Validation Reply Form


_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H68 N4 Y2, C18 H36 K N2 O6, 3(C4 H8 O)'
_chemical_formula_sum            'C84 H128 K N6 O9 Y2'
_chemical_formula_weight         1582.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C72H104KN6O6Y2
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0300(2)
_cell_length_b                   18.0681(4)
_cell_length_c                   18.3710(3)
_cell_angle_alpha                86.907(2)
_cell_angle_beta                 78.0500(10)
_cell_angle_gamma                76.349(2)
_cell_volume                     4111.72(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32015
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9570
_cell_measurement_theta_min      2.2890
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1686
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -1 0.0727
2 0 1 0.0689
0 1 2 0.0511
0 -1 -2 0.0417
0 1 0 0.0610
0 -1 0 0.0584
2 -1 -2 0.0552
-2 1 2 0.0589
-2 -2 -1 0.0739
-2 -1 0 0.0686
-1 -1 0 0.0686
-2 -2 1 0.0640
2 2 -1 0.0478
-1 -2 2 0.0669
-1 1 -2 0.0594
1 -1 2 0.0750
0 1 -2 0.0574
0 0 -1 0.0473
0 0 1 0.0363
1 0 -2 0.0440

_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.084
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9970 -0.0001 -0.9989 -0.0243 -0.0870 -0.0680
1.9970 0.0001 0.9989 0.0243 0.0870 0.0680
-0.0001 0.9977 1.9972 0.0153 0.0526 -0.0693
0.0001 -0.9977 -1.9972 -0.0153 -0.0526 0.0693
-0.0001 0.9985 0.0001 0.0344 -0.0061 -0.0202
0.0001 -0.9985 -0.0001 -0.0344 0.0061 0.0202
1.9971 -0.9972 -1.9969 0.0186 0.0051 0.1618
-1.9971 0.9972 1.9969 -0.0186 -0.0051 -0.1618
-1.9968 -1.9972 -0.9990 -0.0930 -0.0749 -0.0275
-1.9969 -0.9991 -0.0004 -0.0682 -0.0516 -0.0723
-0.9984 -0.9988 -0.0002 -0.0513 -0.0228 -0.0260
-1.9969 -1.9980 0.9981 -0.1121 -0.0163 -0.0765
1.9969 1.9980 -0.9981 0.1121 0.0163 0.0765
-0.9984 -1.9981 1.9968 -0.1047 0.0419 -0.0548
-0.9985 0.9991 -1.9972 0.0365 -0.0936 -0.0174
0.9985 -0.9991 1.9972 -0.0365 0.0936 0.0174
-0.0000 0.9993 -1.9970 0.0534 -0.0647 0.0288
0.0000 0.0004 -0.9986 0.0095 -0.0293 0.0245
-0.0000 -0.0004 0.9986 -0.0095 0.0293 -0.0245
0.9985 0.0011 -1.9970 0.0360 -0.0298 0.0953

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.927
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   0.50   60.00    --    4.87  37.00  60.00   50
  2  ω     -6.00  42.00   0.50   60.00    --    4.87  37.00   0.00   96
  3  ω     32.00  57.00   0.50   60.00    --   -5.34  19.00 -60.00   50
  4  ω     -6.00  42.00   0.50   60.00    --    4.87  37.00-180.00   96
  5  ω    -28.00  -2.00   0.50   60.00    --   -5.34  77.00-120.00   52
  6  ω    -10.00  29.00   0.50   60.00    --   -5.34  19.00 -60.00   78
  7  ω      0.00  25.00   0.50   60.00    --    4.87 -77.00-120.00   50
  8  ω    -57.00  24.00   0.50   60.00    --    4.87 -69.00  41.00  162
  9  ω    -42.00 -15.00   0.50   60.00    --    4.87 -37.00  90.00   54
 10  ω    -52.00   3.00   0.50   60.00    --    4.87 -19.00 120.00  110
 11  ω     -6.00  41.00   0.50   60.00    --    4.87  37.00  90.00   94
 12  ω    -10.00  76.00   0.50   60.00    --    4.87  69.00 174.00  172
 13  ω    -28.00  -3.00   0.50   60.00    --   -5.34  77.00 150.00   50
 14  ω    -28.00  -3.00   0.50   60.00    --   -5.34  77.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0169512000
_diffrn_orient_matrix_UB_12      0.0344114000
_diffrn_orient_matrix_UB_13      -0.0095415000
_diffrn_orient_matrix_UB_21      0.0288975000
_diffrn_orient_matrix_UB_22      -0.0060772000
_diffrn_orient_matrix_UB_23      0.0293668000
_diffrn_orient_matrix_UB_31      0.0463333000
_diffrn_orient_matrix_UB_32      -0.0202729000
_diffrn_orient_matrix_UB_33      -0.0245782000
_diffrn_oxdiff_digest_frames     
;
01154e664b4639008d1ce80226747c663d01164c8b9
;
_diffrn_oxdiff_digest_hkl        
;
01dc744cb288d2b89fd26bd950878f19443d48
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17056
_reflns_number_total             21330
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         21330
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+2.7355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1102
_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. Rigid bond restraints
 C77, O8, C80, C79, C78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: H82C(0.5) H82D(0.5) H82A(0.5) H82B(0.5) H81A(0.5) H81B(0.5)
 H81C(0.5) H81D(0.5) C85(0.6) H85A(0.6) H85B(0.6) O9(0.5) O10(0.5) C86(0.6)
 H86A(0.6) H86B(0.6) C84(0.4) H84A(0.4) H84B(0.4) C83(0.4) H83A(0.4) H83B(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C60(H60A,H60B), C65(H65A,H65B), C66(H66A,H66B), C63(H63A,
 H63B), C61(H61A,H61B), C55(H55A,H55B), C68(H68A,H68B), C58(H58A,H58B),
 C62(H62A,H62B), C56(H56A,H56B), C76(H76A,H76B), C75(H75A,H75B), C69(H69A,H69B),
  C67(H67A,H67B), C59(H59A,H59B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,
 H72B), C74(H74A,H74B), C57(H57A,H57B), C73(H73A,H73B), C82(H82C,H82D),
 C82(H82A,H82B), C81(H81A,H81B), C81(H81C,H81D), C85(H85A,H85B), C86(H86A,H86B),
  C84(H84A,H84B), C83(H83A,H83B), C77(H77A,H77B), C80(H80A,H80B), C78(H78A,
 H78B), C79(H79A,H79B)
4.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C46(H46), C52(H52), C45(H45), C50(H50), C43(H43), C51(H51), C44(H44)
4.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C27(H27A,H27B,
 H27C), C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C39(H39A,
 H39B,H39C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C),
 C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C3AA(H3AA,H3AB,
 H3AC), C17(H17A,H17B,H17C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Y2 Y 0.70534(2) 0.38860(2) 0.72687(2) 0.01403(5) Uani 1 1 d . . . . .
Y1 Y 0.37319(2) 0.21431(2) 0.86949(2) 0.01472(5) Uani 1 1 d . . . . .
K003 K 0.95693(4) 0.23570(3) 0.23509(2) 0.01841(9) Uani 1 1 d . . . . .
O5 O 0.74977(13) 0.27933(9) 0.32483(8) 0.0249(3) Uani 1 1 d . . . . .
O3 O 0.93229(12) 0.35589(9) 0.12851(9) 0.0227(3) Uani 1 1 d . . . . .
O4 O 1.10558(12) 0.32668(9) 0.20566(8) 0.0228(3) Uani 1 1 d . . . . .
O2 O 1.09476(12) 0.08777(9) 0.22043(9) 0.0236(3) Uani 1 1 d . . . . .
O6 O 0.93376(13) 0.23113(10) 0.39073(8) 0.0259(3) Uani 1 1 d . . . . .
N3 N 0.39589(13) 0.31900(10) 0.79079(9) 0.0144(3) Uani 1 1 d . . . . .
O1 O 0.90200(12) 0.11946(9) 0.16408(9) 0.0234(3) Uani 1 1 d . . . . .
N4 N 0.51754(13) 0.39481(10) 0.74789(9) 0.0147(3) Uani 1 1 d . . . . .
N2 N 0.68053(13) 0.28840(10) 0.81147(9) 0.0149(3) Uani 1 1 d . . . . .
N1 N 0.55722(13) 0.21472(10) 0.85747(9) 0.0160(3) Uani 1 1 d . . . . .
N6 N 1.15654(15) 0.19616(11) 0.30620(10) 0.0232(4) Uani 1 1 d . . . . .
O7 O 0.23230(16) 0.32773(13) 0.47628(11) 0.0443(5) Uani 1 1 d . . . . .
N5 N 0.75900(14) 0.27191(11) 0.16273(10) 0.0213(4) Uani 1 1 d . . . . .
C41 C 0.57716(15) 0.27856(11) 0.81728(10) 0.0137(4) Uani 1 1 d . . . . .
C49 C 0.42012(15) 0.42826(11) 0.72787(11) 0.0141(4) Uani 1 1 d . . . . .
C42 C 0.65386(15) 0.18195(12) 0.87859(11) 0.0152(4) Uani 1 1 d . . . . .
C53 C 0.24097(15) 0.40162(12) 0.74049(11) 0.0170(4) Uani 1 1 d . . . . .
H53 H 0.1917 0.3700 0.7568 0.020 Uiso 1 1 calc R . . . .
C54 C 0.34592(15) 0.38126(11) 0.75423(11) 0.0140(4) Uani 1 1 d . . . . .
C46 C 0.83335(16) 0.20784(12) 0.86502(12) 0.0184(4) Uani 1 1 d . . . . .
H46 H 0.8838 0.2381 0.8465 0.022 Uiso 1 1 calc R . . . .
C47 C 0.72929(15) 0.22762(11) 0.85077(11) 0.0145(4) Uani 1 1 d . . . . .
C48 C 0.49875(15) 0.32975(11) 0.78614(10) 0.0135(4) Uani 1 1 d . . . . .
C21 C 0.70227(16) 0.30296(12) 0.61456(11) 0.0172(4) Uani 1 1 d . . . . .
C52 C 0.21064(16) 0.46967(12) 0.70220(12) 0.0199(4) Uani 1 1 d . . . . .
H52 H 0.1397 0.4844 0.6926 0.024 Uiso 1 1 calc R . . . .
C33 C 0.80477(17) 0.49919(12) 0.74284(12) 0.0191(4) Uani 1 1 d . . . . .
C32 C 0.82046(17) 0.44825(12) 0.80308(12) 0.0200(4) Uani 1 1 d . . . . .
C24 C 0.81104(18) 0.38724(13) 0.58334(12) 0.0213(4) Uani 1 1 d . . . . .
C34 C 0.69240(17) 0.53354(12) 0.75301(12) 0.0175(4) Uani 1 1 d . . . . .
C35 C 0.64032(16) 0.50531(12) 0.82107(12) 0.0174(4) Uani 1 1 d . . . . .
C45 C 0.86152(17) 0.14217(12) 0.90746(12) 0.0207(4) Uani 1 1 d . . . . .
H45 H 0.9318 0.1281 0.9183 0.025 Uiso 1 1 calc R . . . .
C38 C 0.89436(18) 0.52258(13) 0.68735(13) 0.0244(5) Uani 1 1 d . . . . .
H38A H 0.9485 0.4770 0.6674 0.037 Uiso 1 1 calc GR . . . .
H38B H 0.9280 0.5546 0.7120 0.037 Uiso 1 1 calc GR . . . .
H38C H 0.8648 0.5513 0.6466 0.037 Uiso 1 1 calc GR . . . .
C31 C 0.71888(17) 0.45284(12) 0.85217(12) 0.0185(4) Uani 1 1 d . . . . .
C64 C 1.10327(19) 0.37450(13) 0.14115(12) 0.0240(5) Uani 1 1 d . . . . .
H64A H 1.1367 0.3437 0.0958 0.029 Uiso 1 1 calc R . . . .
H64B H 1.1446 0.4136 0.1430 0.029 Uiso 1 1 calc R . . . .
C50 C 0.38815(17) 0.49593(12) 0.69005(11) 0.0179(4) Uani 1 1 d . . . . .
H50 H 0.4369 0.5277 0.6728 0.022 Uiso 1 1 calc R . . . .
C22 C 0.80159(17) 0.27032(13) 0.63641(11) 0.0204(4) Uani 1 1 d . . . . .
C43 C 0.68382(17) 0.11642(12) 0.91983(12) 0.0199(4) Uani 1 1 d . . . . .
H43 H 0.6343 0.0854 0.9380 0.024 Uiso 1 1 calc R . . . .
C23 C 0.86875(17) 0.32283(13) 0.61761(12) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.36708(17) 0.15096(12) 0.74136(12) 0.0205(4) Uani 1 1 d . . . . .
C25 C 0.70767(17) 0.37512(12) 0.58268(11) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.45542(17) 0.10388(12) 0.76757(12) 0.0199(4) Uani 1 1 d . . . . .
C51 C 0.28219(17) 0.51616(12) 0.67799(12) 0.0199(4) Uani 1 1 d . . . . .
H51 H 0.2590 0.5625 0.6528 0.024 Uiso 1 1 calc R . . . .
C26 C 0.61081(18) 0.26433(13) 0.61951(12) 0.0225(4) Uani 1 1 d . . . . .
H26A H 0.5982 0.2392 0.6681 0.034 Uiso 1 1 calc GR . . . .
H26B H 0.6291 0.2263 0.5800 0.034 Uiso 1 1 calc GR . . . .
H26C H 0.5455 0.3023 0.6137 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.20648(18) 0.24248(15) 0.98470(13) 0.0271(5) Uani 1 1 d . . . . .
C30 C 0.62325(19) 0.42773(14) 0.54706(13) 0.0264(5) Uani 1 1 d . . . . .
H30A H 0.5540 0.4134 0.5634 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.6450 0.4236 0.4928 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.6160 0.4803 0.5619 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.22436(18) 0.31420(13) 0.95907(12) 0.0230(5) Uani 1 1 d . . . . .
C4 C 0.41386(18) 0.06778(12) 0.83381(13) 0.0229(5) Uani 1 1 d . . . . .
C11 C 0.32376(19) 0.32034(14) 0.97449(13) 0.0256(5) Uani 1 1 d . . . . .
C60 C 1.22504(19) 0.12321(14) 0.27694(14) 0.0283(5) Uani 1 1 d . . . . .
H60A H 1.2780 0.1040 0.3092 0.034 Uiso 1 1 calc R . . . .
H60B H 1.2658 0.1317 0.2266 0.034 Uiso 1 1 calc R . . . .
C65 C 1.21382(18) 0.28916(14) 0.20998(13) 0.0262(5) Uani 1 1 d . . . . .
H65A H 1.2608 0.3258 0.1989 0.031 Uiso 1 1 calc R . . . .
H65B H 1.2413 0.2477 0.1729 0.031 Uiso 1 1 calc R . . . .
C66 C 1.21536(19) 0.25683(14) 0.28741(13) 0.0263(5) Uani 1 1 d . . . . .
H66A H 1.2912 0.2365 0.2922 0.032 Uiso 1 1 calc R . . . .
H66B H 1.1835 0.2986 0.3238 0.032 Uiso 1 1 calc R . . . .
C63 C 0.98765(19) 0.41237(13) 0.13904(13) 0.0244(5) Uani 1 1 d . . . . .
H63A H 0.9526 0.4396 0.1863 0.029 Uiso 1 1 calc R . . . .
H63B H 0.9850 0.4499 0.0978 0.029 Uiso 1 1 calc R . . . .
C61 C 0.77463(18) 0.32690(13) 0.10149(12) 0.0241(5) Uani 1 1 d . . . . .
H61A H 0.7039 0.3504 0.0886 0.029 Uiso 1 1 calc R . . . .
H61B H 0.8214 0.2992 0.0572 0.029 Uiso 1 1 calc R . . . .
C55 C 0.74486(18) 0.20201(14) 0.13306(13) 0.0256(5) Uani 1 1 d . . . . .
H55A H 0.7036 0.2157 0.0928 0.031 Uiso 1 1 calc R . . . .
H55B H 0.7020 0.1764 0.1730 0.031 Uiso 1 1 calc R . . . .
C68 C 0.66398(18) 0.26552(15) 0.29445(13) 0.0292(5) Uani 1 1 d . . . . .
H68A H 0.5942 0.2850 0.3286 0.035 Uiso 1 1 calc R . . . .
H68B H 0.6733 0.2101 0.2883 0.035 Uiso 1 1 calc R . . . .
C58 C 1.0419(2) 0.03044(13) 0.20819(14) 0.0283(5) Uani 1 1 d . . . . .
H58A H 0.9875 0.0241 0.2531 0.034 Uiso 1 1 calc R . . . .
H58B H 1.0949 -0.0188 0.1976 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8327(2) 0.19084(13) 0.66696(14) 0.0290(5) Uani 1 1 d . . . . .
H27A H 0.8854 0.1892 0.6985 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.8645 0.1551 0.6257 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.7685 0.1766 0.6965 0.044 Uiso 1 1 calc GR . . . .
C44 C 0.78840(17) 0.09714(12) 0.93404(12) 0.0208(4) Uani 1 1 d . . . . .
H44 H 0.8098 0.0526 0.9623 0.025 Uiso 1 1 calc R . . . .
C2 C 0.27095(18) 0.14407(13) 0.79140(14) 0.0242(5) Uani 1 1 d . . . . .
C62 C 0.82453(19) 0.38930(13) 0.11976(13) 0.0262(5) Uani 1 1 d . . . . .
H62A H 0.8252 0.4276 0.0792 0.031 Uiso 1 1 calc R . . . .
H62B H 0.7819 0.4151 0.1663 0.031 Uiso 1 1 calc R . . . .
C40 C 0.52307(17) 0.53281(13) 0.85660(13) 0.0230(5) Uani 1 1 d . . . . .
H40A H 0.4790 0.5368 0.8187 0.034 Uiso 1 1 calc GR . . . .
H40B H 0.5117 0.5829 0.8789 0.034 Uiso 1 1 calc GR . . . .
H40C H 0.5022 0.4966 0.8953 0.034 Uiso 1 1 calc GR . . . .
C28 C 0.98455(18) 0.30815(16) 0.62593(14) 0.0321(6) Uani 1 1 d . . . . .
H28A H 0.9998 0.3555 0.6398 0.048 Uiso 1 1 calc GR . . . .
H28B H 1.0322 0.2897 0.5787 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.9970 0.2697 0.6648 0.048 Uiso 1 1 calc GR . . . .
C56 C 0.85038(18) 0.14722(13) 0.10302(12) 0.0226(4) Uani 1 1 d . . . . .
H56A H 0.8372 0.1043 0.0779 0.027 Uiso 1 1 calc R . . . .
H56B H 0.8971 0.1734 0.0664 0.027 Uiso 1 1 calc R . . . .
C3 C 0.30001(19) 0.09119(13) 0.84788(13) 0.0255(5) Uani 1 1 d . . . . .
C37 C 0.92819(18) 0.40522(14) 0.81845(14) 0.0276(5) Uani 1 1 d . . . . .
H37A H 0.9172 0.3666 0.8570 0.041 Uiso 1 1 calc GR . . . .
H37B H 0.9644 0.4408 0.8356 0.041 Uiso 1 1 calc GR . . . .
H37C H 0.9729 0.3804 0.7728 0.041 Uiso 1 1 calc GR . . . .
C76 C 0.2310(2) 0.35957(16) 0.54580(14) 0.0325(6) Uani 1 1 d . . . . .
H76A H 0.2123 0.3246 0.5872 0.039 Uiso 1 1 calc R . . . .
H76B H 0.1775 0.4089 0.5538 0.039 Uiso 1 1 calc R . . . .
C39 C 0.63848(18) 0.59277(13) 0.70350(13) 0.0228(5) Uani 1 1 d . . . . .
H39A H 0.6889 0.5960 0.6564 0.034 Uiso 1 1 calc GR . . . .
H39B H 0.6168 0.6423 0.7283 0.034 Uiso 1 1 calc GR . . . .
H39C H 0.5746 0.5785 0.6936 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.57205(19) 0.08788(14) 0.72842(15) 0.0298(5) Uani 1 1 d . . . . .
H10A H 0.5787 0.1163 0.6813 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.5983 0.0332 0.7184 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.6149 0.1038 0.7601 0.045 Uiso 1 1 calc GR . . . .
C75 C 0.34419(18) 0.37075(14) 0.54168(13) 0.0256(5) Uani 1 1 d . . . . .
H75A H 0.3661 0.3602 0.5904 0.031 Uiso 1 1 calc R . . . .
H75B H 0.3489 0.4233 0.5258 0.031 Uiso 1 1 calc R . . . .
C69 C 0.7439(2) 0.25356(17) 0.40011(13) 0.0333(6) Uani 1 1 d . . . . .
H69A H 0.7512 0.1977 0.4025 0.040 Uiso 1 1 calc R . . . .
H69B H 0.6732 0.2781 0.4307 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3708(2) 0.19428(14) 0.66890(13) 0.0298(5) Uani 1 1 d . . . . .
H6A H 0.3424 0.2488 0.6789 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.3269 0.1766 0.6392 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.4455 0.1856 0.6414 0.045 Uiso 1 1 calc GR . . . .
C36 C 0.7005(2) 0.41332(13) 0.92640(12) 0.0255(5) Uani 1 1 d . . . . .
H36A H 0.6257 0.4080 0.9393 0.038 Uiso 1 1 calc GR . . . .
H36B H 0.7144 0.4435 0.9646 0.038 Uiso 1 1 calc GR . . . .
H36C H 0.7494 0.3628 0.9236 0.038 Uiso 1 1 calc GR . . . .
C67 C 0.66428(18) 0.30515(15) 0.22005(13) 0.0273(5) Uani 1 1 d . . . . .
H67A H 0.5981 0.3025 0.2028 0.033 Uiso 1 1 calc R . . . .
H67B H 0.6625 0.3596 0.2262 0.033 Uiso 1 1 calc R . . . .
C29 C 0.8557(2) 0.44963(15) 0.53903(13) 0.0312(5) Uani 1 1 d . . . . .
H29A H 0.8092 0.4993 0.5553 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.8583 0.4430 0.4860 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.9286 0.4470 0.5470 0.047 Uiso 1 1 calc GR . . . .
C59 C 1.1635(2) 0.06346(14) 0.27242(15) 0.0303(5) Uani 1 1 d . . . . .
H59A H 1.2143 0.0145 0.2563 0.036 Uiso 1 1 calc R . . . .
H59B H 1.1199 0.0558 0.3220 0.036 Uiso 1 1 calc R . . . .
C70 C 0.8324(2) 0.27326(16) 0.42979(13) 0.0333(6) Uani 1 1 d . . . . .
H70A H 0.8288 0.3285 0.4235 0.040 Uiso 1 1 calc R . . . .
H70B H 0.8241 0.2609 0.4836 0.040 Uiso 1 1 calc R . . . .
C14 C 0.2964(2) 0.20396(14) 1.01542(13) 0.0310(6) Uani 1 1 d . . . . .
C9 C 0.4787(2) 0.00710(14) 0.87657(16) 0.0368(6) Uani 1 1 d . . . . .
H9A H 0.5557 0.0040 0.8580 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.4626 -0.0421 0.8699 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.4598 0.0201 0.9295 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.36766(19) 0.25223(16) 1.00909(13) 0.0306(6) Uani 1 1 d . . . . .
C71 C 1.0204(2) 0.24865(16) 0.41796(13) 0.0319(6) Uani 1 1 d . . . . .
H71A H 1.0053 0.2471 0.4730 0.038 Uiso 1 1 calc R . . . .
H71B H 1.0286 0.3004 0.4017 0.038 Uiso 1 1 calc R . . . .
C72 C 1.12225(19) 0.19084(15) 0.38775(13) 0.0292(5) Uani 1 1 d . . . . .
H72A H 1.1806 0.1982 0.4116 0.035 Uiso 1 1 calc R . . . .
H72B H 1.1108 0.1391 0.4010 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3707(3) 0.38949(19) 0.96145(19) 0.0545(9) Uani 1 1 d . . . . .
H16A H 0.4495 0.3735 0.9486 0.082 Uiso 1 1 calc GR . . . .
H16B H 0.3493 0.4203 1.0068 0.082 Uiso 1 1 calc GR . . . .
H16C H 0.3439 0.4198 0.9205 0.082 Uiso 1 1 calc GR . . . .
C74 C 0.4140(2) 0.31278(18) 0.48345(14) 0.0375(6) Uani 1 1 d . . . . .
H74A H 0.4509 0.3384 0.4403 0.045 Uiso 1 1 calc R . . . .
H74B H 0.4687 0.2755 0.5050 0.045 Uiso 1 1 calc R . . . .
C3AA C 0.2264(3) 0.05206(18) 0.90165(18) 0.0475(8) Uani 1 1 d . . . . .
H3AA H 0.2454 0.0495 0.9508 0.071 Uiso 1 1 calc GR . . . .
H3AB H 0.2340 0.0004 0.8842 0.071 Uiso 1 1 calc GR . . . .
H3AC H 0.1517 0.0807 0.9052 0.071 Uiso 1 1 calc GR . . . .
C57 C 0.9881(2) 0.05455(13) 0.14316(14) 0.0283(5) Uani 1 1 d . . . . .
H57A H 1.0408 0.0673 0.1001 0.034 Uiso 1 1 calc R . . . .
H57B H 0.9599 0.0125 0.1286 0.034 Uiso 1 1 calc R . . . .
C17 C 0.1441(2) 0.37606(19) 0.92969(15) 0.0505(9) Uani 1 1 d . . . . .
H17A H 0.1818 0.4110 0.8985 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.0928 0.4041 0.9714 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.1051 0.3534 0.8999 0.076 Uiso 1 1 calc GR . . . .
C73 C 0.3334(3) 0.27427(18) 0.46083(17) 0.0446(7) Uani 1 1 d . . . . .
H73A H 0.3542 0.2616 0.4072 0.053 Uiso 1 1 calc R . . . .
H73B H 0.3300 0.2268 0.4898 0.053 Uiso 1 1 calc R . . . .
C7 C 0.1582(2) 0.17904(17) 0.77977(18) 0.0410(7) Uani 1 1 d . . . . .
H7A H 0.1065 0.1768 0.8265 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.1418 0.1507 0.7413 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.1531 0.2322 0.7640 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.1010(2) 0.2199(2) 0.9922(2) 0.0549(9) Uani 1 1 d . . . . .
H18A H 0.0795 0.2248 0.9438 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.0458 0.2532 1.0283 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.1090 0.1670 1.0095 0.082 Uiso 1 1 calc GR . . . .
C19 C 0.3098(4) 0.12834(18) 1.05606(17) 0.0643(11) Uani 1 1 d . . . . .
H19A H 0.2387 0.1180 1.0759 0.096 Uiso 1 1 calc GR . . . .
H19B H 0.3466 0.1302 1.0971 0.096 Uiso 1 1 calc GR . . . .
H19C H 0.3526 0.0878 1.0215 0.096 Uiso 1 1 calc GR . . . .
C20 C 0.4688(2) 0.2388(3) 1.04102(18) 0.0670(12) Uani 1 1 d . . . . .
H20A H 0.5007 0.1840 1.0423 0.100 Uiso 1 1 calc GR . . . .
H20B H 0.4505 0.2591 1.0916 0.100 Uiso 1 1 calc GR . . . .
H20C H 0.5206 0.2646 1.0098 0.100 Uiso 1 1 calc GR . . . .
C82 C 0.5323(3) 0.0938(3) 0.2940(2) 0.0706(12) Uani 1 1 d . . . . .
H82C H 0.5462 0.1256 0.2490 0.085 Uiso 0.5 1 calc R . P A 2
H82D H 0.4907 0.0581 0.2826 0.085 Uiso 0.5 1 calc R . P A 2
H82A H 0.5029 0.0727 0.2563 0.085 Uiso 0.5 1 calc R . P B 1
H82B H 0.5277 0.1491 0.2867 0.085 Uiso 0.5 1 calc R . P B 1
C81 C 0.6387(5) 0.0479(2) 0.3074(2) 0.0862(15) Uani 1 1 d . . . . .
H81A H 0.6951 0.0512 0.2628 0.103 Uiso 0.5 1 calc R . P C 1
H81B H 0.6350 -0.0061 0.3147 0.103 Uiso 0.5 1 calc R . P C 1
H81C H 0.6898 0.0787 0.3137 0.103 Uiso 0.5 1 calc R . P D 2
H81D H 0.6735 0.0060 0.2716 0.103 Uiso 0.5 1 calc R . P D 2
C85 C 0.4693(4) 0.1401(3) 0.3495(3) 0.0391(11) Uani 0.6 1 d . . P E 2
H85A H 0.3923 0.1505 0.3463 0.047 Uiso 0.6 1 calc R . P E 2
H85B H 0.4914 0.1890 0.3492 0.047 Uiso 0.6 1 calc R . P E 2
O9 O 0.6703(4) 0.0747(3) 0.3746(3) 0.0652(13) Uani 0.5 1 d . . P E 1
O10 O 0.5671(7) 0.0208(4) 0.3885(4) 0.098(2) Uani 0.5 1 d . . P E 2
C86 C 0.4888(7) 0.0972(5) 0.4113(6) 0.080(2) Uani 0.6 1 d . . P E 2
H86A H 0.4201 0.0882 0.4408 0.096 Uiso 0.6 1 calc R . P E 2
H86B H 0.5198 0.1253 0.4428 0.096 Uiso 0.6 1 calc R . P E 2
C84 C 0.5704(7) 0.0829(6) 0.4265(5) 0.052(2) Uani 0.4 1 d . . P E 1
H84A H 0.5461 0.1352 0.4469 0.063 Uiso 0.4 1 calc R . P E 1
H84B H 0.5781 0.0463 0.4683 0.063 Uiso 0.4 1 calc R . P E 1
C83 C 0.4902(8) 0.0666(7) 0.3833(5) 0.055(3) Uani 0.4 1 d . . P E 1
H83A H 0.4164 0.0962 0.4038 0.067 Uiso 0.4 1 calc R . P E 1
H83B H 0.4902 0.0118 0.3857 0.067 Uiso 0.4 1 calc R . P E 1
O8 O 0.7631(3) -0.0360(2) 0.5143(2) 0.1034(12) Uani 1 1 d . U . . .
C77 C 0.7953(6) 0.0351(3) 0.5174(4) 0.119(2) Uani 1 1 d . U . . .
H77A H 0.8261 0.0377 0.5619 0.143 Uiso 1 1 calc R . . . .
H77B H 0.7347 0.0798 0.5163 0.143 Uiso 1 1 calc R . . . .
C80 C 0.8210(6) -0.0751(4) 0.4511(3) 0.118(2) Uani 1 1 d . U . . .
H80A H 0.8473 -0.1293 0.4639 0.141 Uiso 1 1 calc R . . . .
H80B H 0.7734 -0.0729 0.4150 0.141 Uiso 1 1 calc R . . . .
C78 C 0.8851(6) 0.0280(5) 0.4421(6) 0.179(4) Uani 1 1 d . U . . .
H78A H 0.8589 0.0635 0.4035 0.214 Uiso 1 1 calc R . . . .
H78B H 0.9524 0.0387 0.4513 0.214 Uiso 1 1 calc R . . . .
C79 C 0.9014(8) -0.0469(8) 0.4211(7) 0.229(6) Uani 1 1 d . U . . .
H79A H 0.9122 -0.0495 0.3663 0.275 Uiso 1 1 calc R . . . .
H79B H 0.9675 -0.0774 0.4362 0.275 Uiso 1 1 calc R . . . .


_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
Y2 N4 2.3733(16) . ?
Y2 N2 2.3584(17) . ?
Y2 C21 2.657(2) . ?
Y2 C33 2.683(2) . ?
Y2 C32 2.677(2) . ?
Y2 C24 2.709(2) . ?
Y2 C34 2.648(2) . ?
Y2 C35 2.665(2) . ?
Y2 C31 2.689(2) . ?
Y2 C22 2.675(2) . ?
Y2 C23 2.696(2) . ?
Y2 C25 2.666(2) . ?
Y1 N3 2.3553(17) . ?
Y1 N1 2.3638(16) . ?
Y1 C1 2.696(2) . ?
Y1 C5 2.683(2) . ?
Y1 C13 2.674(2) . ?
Y1 C12 2.660(2) . ?
Y1 C4 2.665(2) . ?
Y1 C11 2.666(2) . ?
Y1 C2 2.689(2) . ?
Y1 C3 2.696(2) . ?
Y1 C14 2.673(2) . ?
Y1 C15 2.672(2) . ?
K003 O5 2.8140(16) . ?
K003 O3 2.8504(16) . ?
K003 O4 2.7784(16) . ?
K003 O2 2.8379(16) . ?
K003 O6 2.8112(16) . ?
K003 O1 2.8315(16) . ?
K003 N6 3.0677(19) . ?
K003 N5 3.0619(19) . ?
O5 C68 1.424(3) . ?
O5 C69 1.428(3) . ?
O3 C63 1.423(3) . ?
O3 C62 1.430(3) . ?
O4 C64 1.430(3) . ?
O4 C65 1.430(3) . ?
O2 C58 1.423(3) . ?
O2 C59 1.425(3) . ?
O6 C70 1.425(3) . ?
O6 C71 1.430(3) . ?
N3 C54 1.376(2) . ?
N3 C48 1.384(2) . ?
O1 C56 1.433(3) . ?
O1 C57 1.425(3) . ?
N4 C49 1.385(2) . ?
N4 C48 1.382(3) . ?
N2 C41 1.382(2) . ?
N2 C47 1.381(2) . ?
N1 C41 1.383(3) . ?
N1 C42 1.383(2) . ?
N6 C60 1.465(3) . ?
N6 C66 1.468(3) . ?
N6 C72 1.477(3) . ?
O7 C76 1.424(3) . ?
O7 C73 1.422(4) . ?
N5 C61 1.475(3) . ?
N5 C55 1.467(3) . ?
N5 C67 1.474(3) . ?
C41 C48 1.402(3) . ?
C49 C54 1.428(3) . ?
C49 C50 1.392(3) . ?
C42 C47 1.427(3) . ?
C42 C43 1.391(3) . ?
C53 C54 1.402(3) . ?
C53 C52 1.398(3) . ?
C46 C47 1.394(3) . ?
C46 C45 1.401(3) . ?
C21 C22 1.419(3) . ?
C21 C25 1.411(3) . ?
C21 C26 1.502(3) . ?
C52 C51 1.389(3) . ?
C33 C32 1.417(3) . ?
C33 C34 1.426(3) . ?
C33 C38 1.508(3) . ?
C32 C31 1.426(3) . ?
C32 C37 1.510(3) . ?
C24 C23 1.421(3) . ?
C24 C25 1.417(3) . ?
C24 C29 1.512(3) . ?
C34 C35 1.424(3) . ?
C34 C39 1.507(3) . ?
C35 C31 1.414(3) . ?
C35 C40 1.507(3) . ?
C45 C44 1.392(3) . ?
C31 C36 1.506(3) . ?
C64 C63 1.508(3) . ?
C50 C51 1.403(3) . ?
C22 C23 1.420(3) . ?
C22 C27 1.508(3) . ?
C43 C44 1.400(3) . ?
C23 C28 1.507(3) . ?
C1 C5 1.415(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.505(3) . ?
C25 C30 1.510(3) . ?
C5 C4 1.417(3) . ?
C5 C10 1.508(3) . ?
C13 C12 1.409(3) . ?
C13 C14 1.422(4) . ?
C13 C18 1.501(4) . ?
C12 C11 1.412(3) . ?
C12 C17 1.501(3) . ?
C4 C3 1.415(3) . ?
C4 C9 1.509(3) . ?
C11 C15 1.407(4) . ?
C11 C16 1.504(4) . ?
C60 C59 1.504(4) . ?
C65 C66 1.511(3) . ?
C61 C62 1.511(3) . ?
C55 C56 1.509(3) . ?
C68 C67 1.508(3) . ?
C58 C57 1.501(3) . ?
C2 C3 1.420(3) . ?
C2 C7 1.510(3) . ?
C3 C3AA 1.499(3) . ?
C76 C75 1.521(3) . ?
C75 C74 1.529(3) . ?
C69 C70 1.492(4) . ?
C14 C15 1.401(4) . ?
C14 C19 1.512(4) . ?
C15 C20 1.514(4) . ?
C71 C72 1.504(4) . ?
C74 C73 1.522(4) . ?
C82 C81 1.499(6) . ?
C82 C85 1.355(6) . ?
C82 C83 1.704(11) . ?
C81 O9 1.515(7) . ?
C81 O10 1.701(9) . ?
C85 C86 1.372(10) . ?
O9 C84 1.427(10) . ?
O10 C86 1.531(9) . ?
C84 C83 1.524(12) . ?
O8 C77 1.450(7) . ?
O8 C80 1.375(6) . ?
C77 C78 1.605(10) . ?
C80 C79 1.283(11) . ?
C78 C79 1.382(13) . ?

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
N4 Y2 C21 80.72(6) . . ?
N4 Y2 C33 128.38(6) . . ?
N4 Y2 C32 130.77(6) . . ?
N4 Y2 C24 116.93(6) . . ?
N4 Y2 C34 97.54(6) . . ?
N4 Y2 C35 82.30(6) . . ?
N4 Y2 C31 100.76(6) . . ?
N4 Y2 C22 106.43(6) . . ?
N4 Y2 C23 131.34(6) . . ?
N4 Y2 C25 86.92(6) . . ?
N2 Y2 N4 75.69(6) . . ?
N2 Y2 C21 90.56(6) . . ?
N2 Y2 C33 126.34(6) . . ?
N2 Y2 C32 95.82(6) . . ?
N2 Y2 C24 131.23(6) . . ?
N2 Y2 C34 129.61(6) . . ?
N2 Y2 C35 99.46(6) . . ?
N2 Y2 C31 80.64(6) . . ?
N2 Y2 C22 80.83(6) . . ?
N2 Y2 C23 104.20(6) . . ?
N2 Y2 C25 121.17(6) . . ?
C21 Y2 C33 135.03(7) . . ?
C21 Y2 C32 148.47(6) . . ?
C21 Y2 C24 50.52(7) . . ?
C21 Y2 C35 157.49(6) . . ?
C21 Y2 C31 170.34(6) . . ?
C21 Y2 C22 30.86(6) . . ?
C21 Y2 C23 50.72(6) . . ?
C21 Y2 C25 30.74(7) . . ?
C33 Y2 C24 84.51(7) . . ?
C33 Y2 C31 50.84(7) . . ?
C33 Y2 C23 91.65(7) . . ?
C32 Y2 C33 30.66(6) . . ?
C32 Y2 C24 105.07(7) . . ?
C32 Y2 C31 30.82(7) . . ?
C32 Y2 C23 97.87(7) . . ?
C34 Y2 C21 138.42(6) . . ?
C34 Y2 C33 31.02(6) . . ?
C34 Y2 C32 51.09(6) . . ?
C34 Y2 C24 96.84(7) . . ?
C34 Y2 C35 31.09(6) . . ?
C34 Y2 C31 51.10(6) . . ?
C34 Y2 C22 145.72(7) . . ?
C34 Y2 C23 115.78(7) . . ?
C34 Y2 C25 107.92(7) . . ?
C35 Y2 C33 50.98(6) . . ?
C35 Y2 C32 50.81(6) . . ?
C35 Y2 C24 127.93(7) . . ?
C35 Y2 C31 30.62(6) . . ?
C35 Y2 C22 170.96(7) . . ?
C35 Y2 C23 142.63(7) . . ?
C35 Y2 C25 133.69(6) . . ?
C31 Y2 C24 134.30(7) . . ?
C31 Y2 C23 127.59(7) . . ?
C22 Y2 C33 121.75(7) . . ?
C22 Y2 C32 120.15(7) . . ?
C22 Y2 C24 50.52(7) . . ?
C22 Y2 C31 141.92(6) . . ?
C22 Y2 C23 30.66(7) . . ?
C23 Y2 C24 30.49(7) . . ?
C25 Y2 C33 108.61(7) . . ?
C25 Y2 C32 134.35(7) . . ?
C25 Y2 C24 30.57(7) . . ?
C25 Y2 C31 158.16(7) . . ?
C25 Y2 C22 50.86(6) . . ?
C25 Y2 C23 50.67(6) . . ?
N3 Y1 N1 75.87(6) . . ?
N3 Y1 C1 82.51(6) . . ?
N3 Y1 C5 98.02(6) . . ?
N3 Y1 C13 115.57(7) . . ?
N3 Y1 C12 86.07(6) . . ?
N3 Y1 C4 128.54(7) . . ?
N3 Y1 C11 82.23(7) . . ?
N3 Y1 C2 100.37(7) . . ?
N3 Y1 C3 130.24(7) . . ?
N3 Y1 C14 132.25(7) . . ?
N3 Y1 C15 108.82(8) . . ?
N1 Y1 C1 103.43(6) . . ?
N1 Y1 C5 81.98(6) . . ?
N1 Y1 C13 132.18(7) . . ?
N1 Y1 C12 119.51(7) . . ?
N1 Y1 C4 93.82(6) . . ?
N1 Y1 C11 89.16(7) . . ?
N1 Y1 C2 131.90(7) . . ?
N1 Y1 C3 124.43(7) . . ?
N1 Y1 C14 105.80(7) . . ?
N1 Y1 C15 81.60(7) . . ?
C1 Y1 C3 50.39(7) . . ?
C5 Y1 C1 30.51(6) . . ?
C5 Y1 C2 50.60(7) . . ?
C5 Y1 C3 50.55(7) . . ?
C13 Y1 C1 123.57(7) . . ?
C13 Y1 C5 135.57(7) . . ?
C13 Y1 C2 93.35(7) . . ?
C13 Y1 C3 85.06(7) . . ?
C12 Y1 C1 131.04(7) . . ?
C12 Y1 C5 158.37(7) . . ?
C12 Y1 C13 30.65(7) . . ?
C12 Y1 C4 138.43(7) . . ?
C12 Y1 C11 30.74(7) . . ?
C12 Y1 C2 107.79(7) . . ?
C12 Y1 C3 111.34(7) . . ?
C12 Y1 C14 50.72(7) . . ?
C12 Y1 C15 50.63(7) . . ?
C4 Y1 C1 50.53(7) . . ?
C4 Y1 C5 30.73(7) . . ?
C4 Y1 C13 108.48(7) . . ?
C4 Y1 C11 148.85(7) . . ?
C4 Y1 C2 50.67(7) . . ?
C4 Y1 C3 30.61(7) . . ?
C4 Y1 C14 99.18(7) . . ?
C4 Y1 C15 119.46(8) . . ?
C11 Y1 C1 157.16(7) . . ?
C11 Y1 C5 170.77(7) . . ?
C11 Y1 C13 50.65(7) . . ?
C11 Y1 C2 138.53(7) . . ?
C11 Y1 C3 135.27(7) . . ?
C11 Y1 C14 50.50(8) . . ?
C11 Y1 C15 30.56(8) . . ?
C2 Y1 C1 30.56(7) . . ?
C2 Y1 C3 30.59(7) . . ?
C14 Y1 C1 139.02(8) . . ?
C14 Y1 C5 129.70(7) . . ?
C14 Y1 C13 30.85(8) . . ?
C14 Y1 C2 110.59(8) . . ?
C14 Y1 C3 89.14(8) . . ?
C15 Y1 C1 168.54(8) . . ?
C15 Y1 C5 143.83(7) . . ?
C15 Y1 C13 50.58(7) . . ?
C15 Y1 C2 140.71(8) . . ?
C15 Y1 C3 118.28(8) . . ?
C15 Y1 C14 30.39(9) . . ?
O5 K003 O3 97.15(5) . . ?
O5 K003 O2 127.37(5) . . ?
O5 K003 O1 93.07(5) . . ?
O5 K003 N6 120.19(5) . . ?
O5 K003 N5 60.42(5) . . ?
O3 K003 N6 120.74(5) . . ?
O3 K003 N5 59.81(5) . . ?
O4 K003 O5 124.46(5) . . ?
O4 K003 O3 60.60(5) . . ?
O4 K003 O2 101.33(5) . . ?
O4 K003 O6 97.25(5) . . ?
O4 K003 O1 138.25(5) . . ?
O4 K003 N6 60.41(5) . . ?
O4 K003 N5 120.24(5) . . ?
O2 K003 O3 129.91(5) . . ?
O2 K003 N6 59.27(5) . . ?
O2 K003 N5 119.56(5) . . ?
O6 K003 O5 60.68(5) . . ?
O6 K003 O3 133.87(5) . . ?
O6 K003 O2 91.92(5) . . ?
O6 K003 O1 118.82(5) . . ?
O6 K003 N6 59.69(5) . . ?
O6 K003 N5 120.82(5) . . ?
O1 K003 O3 100.99(5) . . ?
O1 K003 O2 60.03(4) . . ?
O1 K003 N6 119.13(5) . . ?
O1 K003 N5 59.72(5) . . ?
N5 K003 N6 178.83(5) . . ?
C68 O5 K003 115.67(13) . . ?
C68 O5 C69 111.93(19) . . ?
C69 O5 K003 113.76(13) . . ?
C63 O3 K003 111.81(12) . . ?
C63 O3 C62 111.51(17) . . ?
C62 O3 K003 116.34(13) . . ?
C64 O4 K003 116.69(12) . . ?
C65 O4 K003 115.54(13) . . ?
C65 O4 C64 110.90(17) . . ?
C58 O2 K003 113.18(12) . . ?
C58 O2 C59 111.72(17) . . ?
C59 O2 K003 118.80(13) . . ?
C70 O6 K003 114.27(13) . . ?
C70 O6 C71 110.79(18) . . ?
C71 O6 K003 115.05(13) . . ?
C54 N3 Y1 146.13(13) . . ?
C54 N3 C48 103.91(16) . . ?
C48 N3 Y1 109.15(12) . . ?
C56 O1 K003 112.90(12) . . ?
C57 O1 K003 114.64(13) . . ?
C57 O1 C56 111.23(17) . . ?
C49 N4 Y2 146.59(13) . . ?
C48 N4 Y2 108.03(12) . . ?
C48 N4 C49 103.91(16) . . ?
C41 N2 Y2 108.73(12) . . ?
C47 N2 Y2 146.36(13) . . ?
C47 N2 C41 104.01(16) . . ?
C41 N1 Y1 108.83(12) . . ?
C42 N1 Y1 146.91(14) . . ?
C42 N1 C41 103.91(16) . . ?
C60 N6 K003 109.25(13) . . ?
C60 N6 C66 110.10(19) . . ?
C60 N6 C72 109.88(19) . . ?
C66 N6 K003 108.32(13) . . ?
C66 N6 C72 109.90(18) . . ?
C72 N6 K003 109.36(13) . . ?
C73 O7 C76 103.82(19) . . ?
C61 N5 K003 109.15(13) . . ?
C55 N5 K003 109.88(13) . . ?
C55 N5 C61 109.31(18) . . ?
C55 N5 C67 110.39(19) . . ?
C67 N5 K003 107.97(13) . . ?
C67 N5 C61 110.12(17) . . ?
N2 C41 N1 114.28(16) . . ?
N2 C41 C48 122.73(18) . . ?
N1 C41 C48 122.97(17) . . ?
N4 C49 C54 108.61(17) . . ?
N4 C49 C50 130.98(19) . . ?
C50 C49 C54 120.40(18) . . ?
N1 C42 C47 108.86(17) . . ?
N1 C42 C43 130.92(19) . . ?
C43 C42 C47 120.23(18) . . ?
C52 C53 C54 118.27(19) . . ?
N3 C54 C49 109.24(16) . . ?
N3 C54 C53 130.38(19) . . ?
C53 C54 C49 120.38(18) . . ?
C47 C46 C45 118.17(19) . . ?
N2 C47 C42 108.94(17) . . ?
N2 C47 C46 130.34(19) . . ?
C46 C47 C42 120.72(18) . . ?
N3 C48 C41 122.62(18) . . ?
N4 C48 N3 114.31(16) . . ?
N4 C48 C41 123.06(18) . . ?
C22 C21 Y2 75.27(12) . . ?
C22 C21 C26 125.4(2) . . ?
C25 C21 Y2 74.99(12) . . ?
C25 C21 C22 108.30(19) . . ?
C25 C21 C26 126.17(19) . . ?
C26 C21 Y2 119.41(13) . . ?
C51 C52 C53 121.28(19) . . ?
C32 C33 Y2 74.44(12) . . ?
C32 C33 C34 107.73(18) . . ?
C32 C33 C38 124.54(19) . . ?
C34 C33 Y2 73.11(12) . . ?
C34 C33 C38 126.8(2) . . ?
C38 C33 Y2 126.93(14) . . ?
C33 C32 Y2 74.90(12) . . ?
C33 C32 C31 108.39(18) . . ?
C33 C32 C37 125.6(2) . . ?
C31 C32 Y2 75.04(12) . . ?
C31 C32 C37 125.5(2) . . ?
C37 C32 Y2 122.92(15) . . ?
C23 C24 Y2 74.26(12) . . ?
C23 C24 C29 127.5(2) . . ?
C25 C24 Y2 73.06(11) . . ?
C25 C24 C23 107.89(19) . . ?
C25 C24 C29 123.2(2) . . ?
C29 C24 Y2 128.94(16) . . ?
C33 C34 Y2 75.86(12) . . ?
C33 C34 C39 126.53(19) . . ?
C35 C34 Y2 75.13(12) . . ?
C35 C34 C33 107.74(18) . . ?
C35 C34 C39 125.63(19) . . ?
C39 C34 Y2 117.92(14) . . ?
C34 C35 Y2 73.78(11) . . ?
C34 C35 C40 125.05(19) . . ?
C31 C35 Y2 75.62(12) . . ?
C31 C35 C34 108.45(18) . . ?
C31 C35 C40 126.3(2) . . ?
C40 C35 Y2 121.04(14) . . ?
C44 C45 C46 121.19(19) . . ?
C32 C31 Y2 74.14(12) . . ?
C32 C31 C36 125.89(19) . . ?
C35 C31 Y2 73.76(11) . . ?
C35 C31 C32 107.64(18) . . ?
C35 C31 C36 126.3(2) . . ?
C36 C31 Y2 121.33(14) . . ?
O4 C64 C63 108.80(18) . . ?
C49 C50 C51 118.46(19) . . ?
C21 C22 Y2 73.87(12) . . ?
C21 C22 C23 107.75(19) . . ?
C21 C22 C27 125.3(2) . . ?
C23 C22 Y2 75.48(12) . . ?
C23 C22 C27 126.7(2) . . ?
C27 C22 Y2 121.12(14) . . ?
C42 C43 C44 118.6(2) . . ?
C24 C23 Y2 75.25(12) . . ?
C24 C23 C28 126.7(2) . . ?
C22 C23 Y2 73.86(12) . . ?
C22 C23 C24 107.93(19) . . ?
C22 C23 C28 125.1(2) . . ?
C28 C23 Y2 121.50(14) . . ?
C5 C1 Y1 74.24(12) . . ?
C5 C1 C2 108.19(19) . . ?
C5 C1 C6 126.9(2) . . ?
C2 C1 Y1 74.44(13) . . ?
C2 C1 C6 124.6(2) . . ?
C6 C1 Y1 122.61(15) . . ?
C21 C25 Y2 74.27(12) . . ?
C21 C25 C24 108.12(18) . . ?
C21 C25 C30 126.6(2) . . ?
C24 C25 Y2 76.37(12) . . ?
C24 C25 C30 125.0(2) . . ?
C30 C25 Y2 119.96(14) . . ?
C1 C5 Y1 75.25(12) . . ?
C1 C5 C4 107.77(19) . . ?
C1 C5 C10 126.6(2) . . ?
C4 C5 Y1 73.93(13) . . ?
C4 C5 C10 125.4(2) . . ?
C10 C5 Y1 121.62(15) . . ?
C52 C51 C50 121.19(19) . . ?
C12 C13 Y1 74.13(12) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C18 124.4(3) . . ?
C14 C13 Y1 74.57(13) . . ?
C14 C13 C18 126.8(3) . . ?
C18 C13 Y1 126.83(18) . . ?
C13 C12 Y1 75.23(13) . . ?
C13 C12 C11 108.1(2) . . ?
C13 C12 C17 124.9(3) . . ?
C11 C12 Y1 74.88(12) . . ?
C11 C12 C17 126.6(3) . . ?
C17 C12 Y1 121.88(15) . . ?
C5 C4 Y1 75.34(12) . . ?
C5 C4 C9 125.7(2) . . ?
C3 C4 Y1 75.92(13) . . ?
C3 C4 C5 108.37(19) . . ?
C3 C4 C9 125.5(2) . . ?
C9 C4 Y1 120.95(16) . . ?
C12 C11 Y1 74.37(13) . . ?
C12 C11 C16 126.1(3) . . ?
C15 C11 Y1 74.97(13) . . ?
C15 C11 C12 108.0(2) . . ?
C15 C11 C16 125.8(3) . . ?
C16 C11 Y1 120.02(16) . . ?
N6 C60 C59 113.7(2) . . ?
O4 C65 C66 108.93(18) . . ?
N6 C66 C65 113.87(19) . . ?
O3 C63 C64 109.13(18) . . ?
N5 C61 C62 113.64(18) . . ?
N5 C55 C56 112.96(18) . . ?
O5 C68 C67 109.1(2) . . ?
O2 C58 C57 108.14(19) . . ?
C45 C44 C43 121.04(19) . . ?
C1 C2 Y1 75.00(12) . . ?
C1 C2 C3 107.86(19) . . ?
C1 C2 C7 125.0(2) . . ?
C3 C2 Y1 74.99(13) . . ?
C3 C2 C7 126.6(2) . . ?
C7 C2 Y1 122.21(16) . . ?
O3 C62 C61 108.49(18) . . ?
O1 C56 C55 108.33(18) . . ?
C4 C3 Y1 73.47(13) . . ?
C4 C3 C2 107.8(2) . . ?
C4 C3 C3AA 124.1(2) . . ?
C2 C3 Y1 74.42(13) . . ?
C2 C3 C3AA 126.6(2) . . ?
C3AA C3 Y1 128.90(18) . . ?
O7 C76 C75 106.0(2) . . ?
C76 C75 C74 103.5(2) . . ?
O5 C69 C70 109.2(2) . . ?
N5 C67 C68 113.19(18) . . ?
O2 C59 C60 108.95(19) . . ?
O6 C70 C69 109.4(2) . . ?
C13 C14 Y1 74.59(13) . . ?
C13 C14 C19 127.3(3) . . ?
C15 C14 Y1 74.77(13) . . ?
C15 C14 C13 108.0(2) . . ?
C15 C14 C19 124.4(3) . . ?
C19 C14 Y1 121.88(17) . . ?
C11 C15 Y1 74.47(13) . . ?
C11 C15 C20 124.5(3) . . ?
C14 C15 Y1 74.84(14) . . ?
C14 C15 C11 108.4(2) . . ?
C14 C15 C20 126.8(3) . . ?
C20 C15 Y1 121.91(16) . . ?
O6 C71 C72 108.4(2) . . ?
N6 C72 C71 112.84(19) . . ?
C73 C74 C75 103.6(2) . . ?
O1 C57 C58 108.64(19) . . ?
O7 C73 C74 105.8(2) . . ?
C81 C82 C83 81.9(5) . . ?
C85 C82 C81 117.2(4) . . ?
C82 C81 O9 112.8(3) . . ?
C82 C81 O10 85.7(4) . . ?
C82 C85 C86 101.5(5) . . ?
C84 O9 C81 99.7(5) . . ?
C86 O10 C81 99.2(6) . . ?
C85 C86 O10 110.5(7) . . ?
O9 C84 C83 106.0(7) . . ?
C84 C83 C82 105.6(7) . . ?
C80 O8 C77 109.8(5) . . ?
O8 C77 C78 99.5(5) . . ?
C79 C80 O8 111.1(8) . . ?
C79 C78 C77 103.8(7) . . ?
C80 C79 C78 111.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.835
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
