# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 2071450'
loop_
_audit_author_name
_audit_author_address
'Jesse Murillo'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H62 I4 O9 U2'
_chemical_formula_sum            'C30 H62 I4 O9 U2'
_chemical_formula_weight         1550.48
_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'
I I -0.4742 1.8119 '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'
U U -9.6767 9.6646 '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      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -y, z'

_cell_length_a                   14.4373(19)
_cell_length_b                   17.215(2)
_cell_length_c                   9.3631(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2327.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.446
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    9.643
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1379 before and 0.0418 after correction. The Ratio of minimum to maximum transmission is 0.5763. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.630
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2848
_reflns_number_total             3438
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.051
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.211
_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)+(0.0280P)²+8.4379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1C(0.5) H1A(0.5) H1B(0.5) C2AA(0.25) O0AA(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7B,H7A), C6(H6A,H6B), C4(H4A,H4B), C5(H5B,H5A), C2(H2B,H2A), C3(H3B,H3A)
3.b Idealised Me refined as rotating group:
 C1(H1C,H1A,H1B)
;
_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
U1 U 0.750000 0.63749(2) 0.500000 0.02265(7) Uani 1 2 d S T P . .
I1 I 0.93826(2) 0.61598(2) 0.67506(4) 0.03805(10) Uani 1 1 d . . . . .
O3 O 0.6481(3) 0.5962(2) 0.7022(4) 0.0359(9) Uani 1 1 d . . . . .
C7 C 0.5569(4) 0.6282(4) 0.7331(6) 0.0399(13) Uani 1 1 d . . . . .
H7B H 0.508950 0.603003 0.673346 0.048 Uiso 1 1 calc R . . . .
H7A H 0.555658 0.684843 0.715151 0.048 Uiso 1 1 calc R . . . .
C6 C 0.5407(6) 0.6111(5) 0.8893(7) 0.0582(19) Uani 1 1 d . . . . .
H6A H 0.562194 0.654679 0.949755 0.070 Uiso 1 1 calc R . . . .
H6B H 0.474260 0.601573 0.908468 0.070 Uiso 1 1 calc R . . . .
C4 C 0.6749(6) 0.5443(5) 0.8169(8) 0.068(2) Uani 1 1 d . . . . .
H4A H 0.730417 0.564609 0.866361 0.082 Uiso 1 1 calc R . . . .
H4B H 0.689595 0.492236 0.778221 0.082 Uiso 1 1 calc R . . . .
C5 C 0.5970(5) 0.5392(5) 0.9168(6) 0.0528(17) Uani 1 1 d . . . . .
H5B H 0.619355 0.538044 1.016700 0.063 Uiso 1 1 calc R . . . .
H5A H 0.559865 0.491912 0.898486 0.063 Uiso 1 1 calc R . . . .
O2 O 0.750000 0.4871(3) 0.500000 0.0418(13) Uani 1 2 d S T P . .
C2 C 0.8292(5) 0.4366(4) 0.5203(12) 0.079(3) Uani 1 1 d . . . . .
H2B H 0.879933 0.451996 0.455005 0.095 Uiso 1 1 calc R . . . .
H2A H 0.852034 0.440804 0.619727 0.095 Uiso 1 1 calc R . . . .
C3 C 0.8012(8) 0.3583(5) 0.491(2) 0.146(7) Uani 1 1 d . . . . .
H3B H 0.830666 0.321760 0.558908 0.176 Uiso 1 1 calc R . . . .
H3A H 0.818473 0.343209 0.392569 0.176 Uiso 1 1 calc R . . . .
O1 O 0.750000 0.750000 0.3578(4) 0.0244(9) Uani 1 2 d S T P . .
C1 C 0.750000 0.750000 0.2056(7) 0.0314(15) Uani 1 2 d S T P . .
H1C H 0.800634 0.717176 0.170701 0.047 Uiso 0.5 1 calc GR . . A -1
H1A H 0.758579 0.803185 0.170701 0.047 Uiso 0.5 1 calc GR . . A -1
H1B H 0.690787 0.729638 0.170701 0.047 Uiso 0.5 1 calc GR . . A -1
C2AA C 0.333(3) 0.761(3) 0.955(6) 0.102(16) Uiso 0.25 1 d . . . . .
O0AA O 0.305(5) 0.738(5) 0.874(7) 0.24(3) Uiso 0.25 1 d . . . . .
C1AA C 0.240(5) 0.821(2) 0.942(5) 0.37(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U1 3.8737(7) 2_665 ?
U1 I1 3.1955(5) . ?
U1 I1 3.1955(5) 4_656 ?
U1 O3 2.500(3) . ?
U1 O3 2.500(3) 4_656 ?
U1 O2 2.590(6) . ?
U1 O1 2.350(2) . ?
U1 O1 2.350(2) 3_566 ?
O3 C7 1.457(7) . ?
O3 C4 1.450(7) . ?
C7 C6 1.510(8) . ?
C6 C5 1.502(10) . ?
C4 C5 1.464(9) . ?
O2 C2 1.449(8) 4_656 ?
O2 C2 1.449(8) . ?
C2 C3 1.433(12) . ?
C3 C3 1.49(2) 4_656 ?
O1 C1 1.426(7) . ?
C2AA C2AA 0.91(10) 3_567 ?
C2AA O0AA 0.94(8) . ?
C2AA O0AA 1.65(9) 3_567 ?
C2AA C1AA 1.76(7) 2_565 ?
C2AA C1AA 1.77(7) 4_557 ?
C2AA C1AA 1.69(7) . ?
O0AA O0AA 1.65(14) 2_565 ?
O0AA C1AA 1.37(8) 2_565 ?
O0AA C1AA 1.83(7) . ?
C1AA C1AA 1.12(10) 4_557 ?

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
I1 U1 U1 96.657(9) . 2_665 ?
I1 U1 U1 96.656(9) 4_656 2_665 ?
I1 U1 I1 166.688(17) . 4_656 ?
O3 U1 U1 106.51(9) . 2_665 ?
O3 U1 U1 106.51(9) 4_656 2_665 ?
O3 U1 I1 81.67(9) 4_656 . ?
O3 U1 I1 94.53(9) . . ?
O3 U1 I1 81.67(9) . 4_656 ?
O3 U1 I1 94.53(9) 4_656 4_656 ?
O3 U1 O3 146.99(19) 4_656 . ?
O3 U1 O2 73.49(9) . . ?
O3 U1 O2 73.49(9) 4_656 . ?
O2 U1 U1 180.0 . 2_665 ?
O2 U1 I1 83.343(9) . . ?
O2 U1 I1 83.344(9) . 4_656 ?
O1 U1 U1 34.50(8) 3_566 2_665 ?
O1 U1 U1 34.50(8) . 2_665 ?
O1 U1 I1 78.76(4) 3_566 . ?
O1 U1 I1 112.71(3) 3_566 4_656 ?
O1 U1 I1 112.71(3) . . ?
O1 U1 I1 78.76(4) . 4_656 ?
O1 U1 O3 131.53(11) . . ?
O1 U1 O3 131.53(11) 3_566 4_656 ?
O1 U1 O3 78.77(11) 3_566 . ?
O1 U1 O3 78.77(11) . 4_656 ?
O1 U1 O2 145.50(8) 3_566 . ?
O1 U1 O2 145.50(8) . . ?
O1 U1 O1 68.99(17) 3_566 . ?
C7 O3 U1 125.1(3) . . ?
C4 O3 U1 125.4(4) . . ?
C4 O3 C7 109.0(4) . . ?
O3 C7 C6 105.0(5) . . ?
C5 C6 C7 104.1(5) . . ?
O3 C4 C5 107.8(6) . . ?
C4 C5 C6 104.9(5) . . ?
C2 O2 U1 126.8(4) 4_656 . ?
C2 O2 U1 126.8(4) . . ?
C2 O2 C2 106.3(7) . 4_656 ?
C3 C2 O2 108.4(7) . . ?
C2 C3 C3 105.0(6) . 4_656 ?
U1 O1 U1 111.01(17) . 2_665 ?
C1 O1 U1 124.50(8) . . ?
C1 O1 U1 124.50(8) . 2_665 ?
C2AA C2AA O0AA 125(10) 3_567 . ?
C2AA C2AA O0AA 28(6) 3_567 3_567 ?
C2AA C2AA C1AA 108(6) 3_567 . ?
C2AA C2AA C1AA 75(6) 3_567 4_557 ?
C2AA C2AA C1AA 75(6) 3_567 2_565 ?
O0AA C2AA O0AA 134(8) . 3_567 ?
O0AA C2AA C1AA 86(4) 3_567 2_565 ?
O0AA C2AA C1AA 47(3) 3_567 4_557 ?
O0AA C2AA C1AA 82(6) . . ?
O0AA C2AA C1AA 50(6) . 2_565 ?
O0AA C2AA C1AA 83(5) 3_567 . ?
O0AA C2AA C1AA 116(7) . 4_557 ?
C1AA C2AA C1AA 91(3) . 2_565 ?
C1AA C2AA C1AA 99(4) 2_565 4_557 ?
C1AA C2AA C1AA 38(4) . 4_557 ?
C2AA O0AA C2AA 27(6) . 3_567 ?
C2AA O0AA O0AA 103(3) 3_567 2_565 ?
C2AA O0AA O0AA 107(7) . 2_565 ?
C2AA O0AA C1AA 98(8) . 2_565 ?
C2AA O0AA C1AA 67(6) . . ?
C2AA O0AA C1AA 77(5) 3_567 . ?
O0AA O0AA C1AA 46(4) 2_565 . ?
C1AA O0AA C2AA 71(5) 2_565 3_567 ?
C1AA O0AA O0AA 74(6) 2_565 2_565 ?
C1AA O0AA C1AA 100(5) 2_565 . ?
C2AA C1AA C2AA 30(3) 2_565 4_557 ?
C2AA C1AA C2AA 89(3) . 2_565 ?
C2AA C1AA C2AA 94(4) . 4_557 ?
C2AA C1AA O0AA 31(3) . . ?
C2AA C1AA O0AA 73(4) 2_565 . ?
C2AA C1AA O0AA 92(4) 4_557 . ?
O0AA C1AA C2AA 62(4) 2_565 4_557 ?
O0AA C1AA C2AA 88(5) 2_565 . ?
O0AA C1AA C2AA 32(4) 2_565 2_565 ?
O0AA C1AA O0AA 60(5) 2_565 . ?
C1AA C1AA C2AA 95(5) 4_557 2_565 ?
C1AA C1AA C2AA 75(6) 4_557 . ?
C1AA C1AA C2AA 68(5) 4_557 4_557 ?
C1AA C1AA O0AA 125(6) 4_557 2_565 ?
C1AA C1AA O0AA 102(5) 4_557 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF,  Hexans'
_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_1_THF
_database_code_depnum_ccdc_archive 'CCDC 2072886'
loop_
_audit_author_name
_audit_author_address
'Jesse Murillo'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_1_THF               
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From U1              3.66 eA-3
RESPONSE: Residual electron density near the heavy atom may be due to the presence  of a small twin component which was not modeled.
;
# Added during the CSD deposition process: Thursday 15 April 2021 05:33 PM
# end Validation Reply Form

_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H47 K O4 U'
_chemical_formula_sum            'C41 H47 K O4 U'
_chemical_formula_weight         880.93
_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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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                   13.7462(4)
_cell_length_b                   21.7085(6)
_cell_length_c                   13.7497(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.5220(10)
_cell_angle_gamma                90
_cell_volume                     3732.95(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.376
_cell_measurement_theta_min      2.485
_shelx_estimated_absorpt_T_max   0.346
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    4.498
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0836 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.6808. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30444
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         1.995
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6291
_reflns_number_total             7630
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.479
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.383
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7630
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0911
_refine_ls_restrained_S_all      1.386
_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)+(0.0004P)²+94.2013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.1962
_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. Restrained distances
 C40-C4AA \\sim C50-C4BA
 with sigma of 0.02
 C40-C32 \\sim C50-C2BA
 with sigma of 0.02
 C38-C2BA \\sim C32-C3AA
 with sigma of 0.02
 O16-C0AA \\sim O3-C4BA \\sim O8-C4AA \\sim O20-C5AA
 with sigma of 0.02
 C0AA-C0BA \\sim C50-C4BA \\sim C40-C4AA \\sim C6AA-C5AA
 with sigma of 0.02
 C1BA-C0BA \\sim C50-C2BA \\sim C40-C32 \\sim C6AA-C3BA
 with sigma of 0.02
 C38-C1BA \\sim C42-C2BA \\sim C32-C2AA \\sim C3AA-C3BA
 with sigma of 0.02
 O16-C38 \\sim O3-C42 \\sim O8-C2AA \\sim O20-C3AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: C7AA(0.5) H7Aa(0.5) H7Ab(0.5) O8(0.5) C2BA(0.5) H2Ba(0.5)
 H2Bb(0.5) C4BA(0.5) H4Ba(0.5) H4Bb(0.5) C4AA(0.5) H4Aa(0.5) H4Ab(0.5)
 C3AA(0.5) C32(0.5) H32a(0.5) H32b(0.5) C38(0.5) H38a(0.5) H38b(0.5) C40(0.5)
 H40a(0.5) H40b(0.5) C50(0.5) O3(0.5) C0BA(0.5) H0Ba(0.5) H0Bb(0.5) C1BA(0.5)
 H1Ba(0.5) H1Bb(0.5) O16(0.5) C0AA(0.5) H0Aa(0.5) H0Ab(0.5) O20(0.5) C3BA(0.5)
 C2AA(0.5) H2Aa(0.5) H2Ab(0.5) C5AA(0.5) C6AA(0.5) C42(0.5) O4AA(0.5) O3AA(0.5)
 C8AA(0.5) H8Aa(0.5) H8Ab(0.5) C9AA(0.5) H9Aa(0.5) H9Ab(0.5) C1AA(0.5)
 H1Aa(0.5) H1Ab(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C15(H15), C16(H16), C23(H23)
5.b Secondary CH2 refined with riding coordinates:
 C7AA(H7Aa,H7Ab), C2BA(H2Ba,H2Bb), C4BA(H4Ba,H4Bb), C4AA(H4Aa,H4Ab), C32(H32a,
 H32b), C38(H38a,H38b), C40(H40a,H40b), C0BA(H0Ba,H0Bb), C1BA(H1Ba,H1Bb),
 C0AA(H0Aa,H0Ab), C2AA(H2Aa,H2Ab), C8AA(H8Aa,H8Ab), C9AA(H9Aa,H9Ab), C1AA(H1Aa,
 H1Ab)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C11(H11), C8(H8), C20(H20), C18(H18), C10(H10), C9(H9),
 C21(H21), C28(H28), C26(H26), C25(H25), C27(H27), C19(H19)
5.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_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
U1 U 0.46896(4) 0.41934(2) 0.53098(4) 0.03250(17) Uani 1 1 d . . . . .
K1 K 0.6426(3) 0.25038(16) 0.3572(3) 0.0446(8) Uani 1 1 d . . . . .
O1 O 0.5926(7) 0.4998(4) 0.5921(7) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.4749(10) 0.2854(6) 0.4302(10) 0.026(3) Uani 1 1 d . . . . .
C4 C 0.4432(12) 0.3433(6) 0.3693(12) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.374826 0.344676 0.303264 0.042 Uiso 1 1 calc R . . . .
C15 C 0.6303(12) 0.3431(6) 0.5559(12) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.696419 0.345173 0.624091 0.044 Uiso 1 1 calc R . . . .
C29 C 0.2964(11) 0.3581(7) 0.5394(10) 0.036(3) Uani 1 1 d . . . . .
C16 C 0.3952(10) 0.3304(6) 0.6052(10) 0.027(3) Uani 1 1 d . . . . .
H16 H 0.409370 0.286920 0.590802 0.033 Uiso 1 1 calc R . . . .
C13 C 0.6030(12) 0.2320(6) 0.5846(12) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.668937 0.231706 0.646362 0.043 Uiso 1 1 calc R . . . .
C17 C 0.4615(10) 0.3579(7) 0.7042(11) 0.033(3) Uani 1 1 d . . . . .
C22 C 0.4438(15) 0.4212(8) 0.7208(13) 0.052(5) Uani 1 1 d . . . . .
C14 C 0.5716(10) 0.2851(6) 0.5276(10) 0.027(3) Uani 1 1 d . . . . .
C24 C 0.2795(14) 0.4218(8) 0.5562(15) 0.053(5) Uani 1 1 d . . . . .
C1 C 0.6876(12) 0.5001(7) 0.6876(11) 0.040(3) Uani 1 1 d . . . . .
H1A H 0.674945 0.522103 0.743531 0.060 Uiso 1 1 calc GR . . . .
H1B H 0.744579 0.520831 0.674797 0.060 Uiso 1 1 calc GR . . . .
H1C H 0.709151 0.457635 0.710623 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.4154(12) 0.2316(6) 0.3974(12) 0.037(3) Uani 1 1 d . . . . .
H6 H 0.353410 0.231567 0.331783 0.045 Uiso 1 1 calc R . . . .
C7 C 0.4444(13) 0.1766(6) 0.4589(13) 0.042(4) Uani 1 1 d . . . . .
C3 C 0.5295(13) 0.3842(6) 0.3781(13) 0.039(4) Uani 1 1 d . . . . .
C23 C 0.3636(19) 0.4542(7) 0.6365(19) 0.071(7) Uani 1 1 d . . . . .
H23 H 0.354981 0.499252 0.645450 0.085 Uiso 1 1 calc R . . . .
C12 C 0.5414(13) 0.1769(6) 0.5558(12) 0.039(4) Uani 1 1 d . . . . .
C2 C 0.6217(13) 0.3840(6) 0.4695(13) 0.040(4) Uani 1 1 d . . . . .
C11 C 0.5713(15) 0.1219(7) 0.6164(14) 0.050(4) Uani 1 1 d . . . . .
H11 H 0.635327 0.120893 0.680109 0.060 Uiso 1 1 calc R . . . .
C00N C 0.8325(12) 0.3317(8) 0.1689(12) 0.046(4) Uani 1 1 d . . . . .
C8 C 0.3840(16) 0.1219(8) 0.4294(16) 0.058(5) Uani 1 1 d . . . . .
H8 H 0.320340 0.121120 0.365342 0.070 Uiso 1 1 calc R . . . .
C20 C 0.6050(19) 0.4067(12) 0.8913(18) 0.082(6) Uani 1 1 d . U . . .
H20 H 0.655374 0.423132 0.956919 0.099 Uiso 1 1 calc R . . . .
C00R C 0.8013(19) 0.3941(10) 0.2003(19) 0.077(6) Uani 1 1 d . . . . .
C18 C 0.5488(14) 0.3254(10) 0.7807(14) 0.058(5) Uani 1 1 d . U . . .
H18 H 0.559662 0.283670 0.766877 0.070 Uiso 1 1 calc R . . . .
C10 C 0.509(2) 0.0702(8) 0.584(2) 0.078(7) Uani 1 1 d . . . . .
H10 H 0.530598 0.033908 0.626593 0.094 Uiso 1 1 calc R . . . .
C9 C 0.415(2) 0.0699(8) 0.491(2) 0.079(7) Uani 1 1 d . . . . .
H9 H 0.372354 0.033687 0.469699 0.095 Uiso 1 1 calc R . . . .
C21 C 0.5215(18) 0.4471(11) 0.8218(17) 0.077(6) Uani 1 1 d . U . . .
H21 H 0.517080 0.488710 0.840778 0.092 Uiso 1 1 calc R . . . .
C28 C 0.2182(14) 0.3262(10) 0.4510(14) 0.059(5) Uani 1 1 d . U . . .
H28 H 0.232135 0.284532 0.439918 0.071 Uiso 1 1 calc R . . . .
C26 C 0.1077(18) 0.4065(12) 0.3945(19) 0.082(6) Uani 1 1 d . U . . .
H26 H 0.042069 0.423008 0.344286 0.098 Uiso 1 1 calc R . . . .
C25 C 0.1756(18) 0.4460(11) 0.4756(19) 0.080(6) Uani 1 1 d . U . . .
H25 H 0.155535 0.487563 0.478946 0.096 Uiso 1 1 calc R . . . .
C27 C 0.128(2) 0.3509(13) 0.384(2) 0.089(7) Uani 1 1 d . U . . .
H27 H 0.077886 0.326911 0.327321 0.107 Uiso 1 1 calc R . . . .
C19 C 0.616(2) 0.3508(13) 0.871(2) 0.089(7) Uani 1 1 d . U . . .
H19 H 0.672477 0.327069 0.920384 0.107 Uiso 1 1 calc R . . . .
C7AA C 0.835(2) 0.2900(15) 0.259(2) 0.041(7) Uani 0.5 1 d . . P A 2
H7AA H 0.811997 0.247716 0.232074 0.049 Uiso 0.5 1 calc R . P A 2
H7AB H 0.907666 0.288335 0.317135 0.049 Uiso 0.5 1 calc R . P A 2
O8 O 0.672(3) 0.1301(15) 0.336(2) 0.087(9) Uiso 0.5 1 d D . P B 2
C2BA C 0.426(3) 0.116(2) 0.156(3) 0.075(12) Uiso 0.5 1 d D . P B 1
H2BA H 0.365849 0.086516 0.142140 0.091 Uiso 0.5 1 calc R . P B 1
H2BB H 0.400458 0.158751 0.142924 0.091 Uiso 0.5 1 calc R . P B 1
C4BA C 0.540(4) 0.162(2) 0.092(3) 0.079(12) Uiso 0.5 1 d D . P B 1
H4BA H 0.482526 0.189999 0.046270 0.095 Uiso 0.5 1 calc R . P B 1
H4BB H 0.603598 0.164139 0.075296 0.095 Uiso 0.5 1 calc R . P B 1
C4AA C 0.648(4) 0.112(2) 0.209(3) 0.093(15) Uiso 0.5 1 d D . P B 2
H4AA H 0.615042 0.147501 0.162263 0.111 Uiso 0.5 1 calc R . P B 2
H4AB H 0.715864 0.101952 0.204793 0.111 Uiso 0.5 1 calc R . P B 2
C3AA C 0.737(6) 0.097(3) 0.466(6) 0.19(4) Uiso 0.5 1 d D . P B -2
C32 C 0.499(5) 0.066(4) 0.235(5) 0.13(2) Uiso 0.5 1 d D . P B 2
H32A H 0.455318 0.028965 0.231441 0.158 Uiso 0.5 1 calc R . P B 2
H32B H 0.453794 0.102824 0.211958 0.158 Uiso 0.5 1 calc R . P B 2
C38 C 0.401(7) 0.259(5) 0.105(6) 0.25(5) Uiso 0.5 1 d D . P B -1
H38A H 0.342534 0.233210 0.107494 0.301 Uiso 0.5 1 calc R . P B -1
H38B H 0.411317 0.294053 0.154878 0.301 Uiso 0.5 1 calc R . P B -1
C40 C 0.572(5) 0.057(3) 0.171(5) 0.14(2) Uiso 0.5 1 d D . P B 2
H40A H 0.612331 0.017193 0.190650 0.169 Uiso 0.5 1 calc R . P B 2
H40B H 0.529414 0.057783 0.093046 0.169 Uiso 0.5 1 calc R . P B 2
C50 C 0.504(4) 0.097(2) 0.103(5) 0.115(19) Uiso 0.5 1 d D . P B 1
O3 O 0.567(3) 0.1649(18) 0.222(3) 0.106(11) Uiso 0.5 1 d D . P B 1
C0BA C 0.438(3) 0.2341(19) -0.030(3) 0.075(12) Uiso 0.5 1 d D . P B -1
H0BA H 0.423309 0.191970 -0.011742 0.090 Uiso 0.5 1 calc R . P B -1
H0BB H 0.442862 0.235308 -0.099396 0.090 Uiso 0.5 1 calc R . P B -1
C1BA C 0.363(4) 0.286(2) -0.015(4) 0.091(14) Uiso 0.5 1 d D . P B -1
H1BA H 0.285487 0.281047 -0.060496 0.110 Uiso 0.5 1 calc R . P B -1
H1BB H 0.386384 0.329090 -0.017844 0.110 Uiso 0.5 1 calc R . P B -1
O16 O 0.511(4) 0.218(2) 0.147(3) 0.142(16) Uiso 0.5 1 d D . P B -1
C0AA C 0.529(3) 0.267(2) 0.061(3) 0.080(12) Uiso 0.5 1 d D . P B -1
H0AA H 0.514380 0.310522 0.070218 0.097 Uiso 0.5 1 calc R . P B -1
H0AB H 0.599652 0.262413 0.057377 0.097 Uiso 0.5 1 calc R . P B -1
O20 O 0.783(3) 0.1626(18) 0.439(3) 0.116(12) Uiso 0.5 1 d D . P B -2
C3BA C 0.844(3) 0.112(2) 0.573(3) 0.072(11) Uiso 0.5 1 d D . P B -2
C2AA C 0.599(5) 0.074(3) 0.351(5) 0.14(2) Uiso 0.5 1 d D . P B 2
H2AA H 0.641791 0.035515 0.372157 0.163 Uiso 0.5 1 calc R . P B 2
H2AB H 0.573594 0.084540 0.406010 0.163 Uiso 0.5 1 calc R . P B 2
C5AA C 0.804(4) 0.108(2) 0.363(4) 0.102(16) Uiso 0.5 1 d D . P B -2
C6AA C 0.869(5) 0.085(3) 0.477(4) 0.119(19) Uiso 0.5 1 d D . P B -2
C42 C 0.528(7) 0.104(5) 0.268(7) 0.30(8) Uiso 0.5 1 d D . P B 1
O4AA O 0.7024(18) 0.3183(10) 0.2355(18) 0.044(5) Uiso 0.5 1 d . . P A 1
O3AA O 0.7608(18) 0.3184(10) 0.2939(17) 0.041(5) Uiso 0.5 1 d . . P A 2
C8AA C 0.745(2) 0.2888(16) 0.169(2) 0.042(7) Uani 0.5 1 d . . P A 1
H8AA H 0.688695 0.283546 0.095303 0.050 Uiso 0.5 1 calc R . P A 1
H8AB H 0.774494 0.247871 0.197635 0.050 Uiso 0.5 1 calc R . P A 1
C9AA C 0.715(3) 0.3812(17) 0.227(4) 0.057(12) Uani 0.5 1 d . . P A 1
H9AA H 0.727656 0.401205 0.296312 0.068 Uiso 0.5 1 calc R . P A 1
H9AB H 0.648401 0.398627 0.171997 0.068 Uiso 0.5 1 calc R . P A 1
C1AA C 0.777(4) 0.380(2) 0.286(3) 0.057(11) Uani 0.5 1 d . . P A 2
H1AA H 0.835511 0.394692 0.352754 0.068 Uiso 0.5 1 calc R . P A 2
H1AB H 0.711038 0.403000 0.277509 0.068 Uiso 0.5 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
U1 O1 2.337(9) . ?
U1 O1 2.339(9) 3_666 ?
U1 C4 2.672(14) . ?
U1 C15 2.673(14) . ?
U1 C29 2.763(13) . ?
U1 C16 2.579(11) . ?
U1 C17 2.768(12) . ?
U1 C22 2.772(13) . ?
U1 C24 2.767(13) . ?
U1 C3 2.674(12) . ?
U1 C23 2.553(14) . ?
U1 C2 2.680(12) . ?
K1 C5 2.969(11) . ?
K1 C13 3.412(13) . ?
K1 C14 2.984(11) . ?
K1 C6 3.414(13) . ?
K1 C3 3.363(14) . ?
K1 C2 3.355(14) . ?
K1 O8 2.68(3) . ?
K1 O3 2.53(4) . ?
K1 O16 2.79(5) . ?
K1 O20 2.61(4) . ?
K1 O4AA 2.61(2) . ?
K1 O3AA 2.60(2) . ?
O1 C1 1.418(17) . ?
C5 C4 1.472(19) . ?
C5 C14 1.443(18) . ?
C5 C6 1.390(18) . ?
C4 C3 1.446(19) . ?
C15 C14 1.460(19) . ?
C15 C2 1.448(19) . ?
C29 C16 1.416(19) . ?
C29 C24 1.44(2) . ?
C29 C28 1.42(2) . ?
C16 C17 1.418(19) . ?
C13 C14 1.359(19) . ?
C13 C12 1.42(2) . ?
C17 C22 1.43(2) . ?
C17 C18 1.41(2) . ?
C22 C23 1.42(3) . ?
C22 C21 1.47(3) . ?
C24 C23 1.41(3) . ?
C24 C25 1.49(3) . ?
C6 C7 1.42(2) . ?
C7 C12 1.44(2) . ?
C7 C8 1.41(2) . ?
C3 C2 1.37(2) . ?
C12 C11 1.42(2) . ?
C11 C10 1.37(3) . ?
C00N C00R 1.54(2) . ?
C00N C7AA 1.52(3) . ?
C00N C8AA 1.52(3) . ?
C8 C9 1.37(3) . ?
C20 C21 1.44(3) . ?
C20 C19 1.27(3) . ?
C00R C9AA 1.41(4) . ?
C00R C1AA 1.38(4) . ?
C18 C19 1.32(3) . ?
C10 C9 1.40(3) . ?
C28 C27 1.32(3) . ?
C26 C25 1.41(3) . ?
C26 C27 1.26(3) . ?
C7AA O3AA 1.44(3) . ?
O8 C4AA 1.68(3) . ?
O8 C3AA 1.78(7) . ?
O8 O20 1.75(5) . ?
O8 C2AA 1.64(5) . ?
O8 C5AA 1.76(6) . ?
C2BA C50 1.58(4) . ?
C2BA C42 1.62(5) . ?
C4BA C50 1.53(4) . ?
C4BA O3 1.67(3) . ?
C4BA O16 1.57(6) . ?
C4AA C40 1.53(4) . ?
C3AA O20 1.65(5) . ?
C3AA C3BA 1.62(5) . ?
C3AA C2AA 1.97(9) . ?
C3AA C5AA 1.99(10) . ?
C3AA C6AA 1.77(10) . ?
C32 C40 1.59(4) . ?
C32 C2AA 1.63(5) . ?
C38 C1BA 1.62(5) . ?
C38 O16 1.64(5) . ?
O3 O16 1.53(5) . ?
O3 C42 1.64(5) . ?
C0BA C1BA 1.61(4) . ?
C0BA C0AA 1.53(3) . ?
O16 C0AA 1.69(3) . ?
O20 C5AA 1.67(3) . ?
C3BA C6AA 1.59(4) . ?
C5AA C6AA 1.54(4) . ?
O4AA C8AA 1.43(3) . ?
O4AA C9AA 1.39(4) . ?
O3AA C1AA 1.38(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
O1 U1 O1 71.9(4) . 3_666 ?
O1 U1 C4 88.8(4) 3_666 . ?
O1 U1 C4 125.9(3) . . ?
O1 U1 C15 126.1(3) 3_666 . ?
O1 U1 C15 88.6(4) . . ?
O1 U1 C29 109.4(4) 3_666 . ?
O1 U1 C29 148.6(3) . . ?
O1 U1 C16 139.9(4) 3_666 . ?
O1 U1 C16 139.8(4) . . ?
O1 U1 C17 109.4(4) . . ?
O1 U1 C17 148.5(3) 3_666 . ?
O1 U1 C22 90.4(4) . . ?
O1 U1 C22 121.4(5) 3_666 . ?
O1 U1 C24 121.5(5) . . ?
O1 U1 C24 90.0(4) 3_666 . ?
O1 U1 C3 94.5(4) . . ?
O1 U1 C3 77.4(4) 3_666 . ?
O1 U1 C23 94.2(5) . . ?
O1 U1 C23 93.9(5) 3_666 . ?
O1 U1 C2 94.7(4) 3_666 . ?
O1 U1 C2 77.2(4) . . ?
C4 U1 C15 62.6(4) . . ?
C4 U1 C29 85.3(4) . . ?
C4 U1 C17 112.3(4) . . ?
C4 U1 C22 140.1(4) . . ?
C4 U1 C24 108.0(5) . . ?
C4 U1 C3 31.4(4) . . ?
C4 U1 C2 54.0(5) . . ?
C15 U1 C29 112.2(4) . . ?
C15 U1 C17 85.2(4) . . ?
C15 U1 C22 108.0(5) . . ?
C15 U1 C24 140.4(4) . . ?
C15 U1 C3 53.9(5) . . ?
C15 U1 C2 31.4(4) . . ?
C29 U1 C17 52.7(4) . . ?
C29 U1 C22 61.5(4) . . ?
C29 U1 C24 30.1(5) . . ?
C16 U1 C4 85.9(4) . . ?
C16 U1 C15 85.8(4) . . ?
C16 U1 C29 30.5(4) . . ?
C16 U1 C17 30.5(4) . . ?
C16 U1 C22 54.2(4) . . ?
C16 U1 C24 54.5(4) . . ?
C16 U1 C3 113.5(4) . . ?
C16 U1 C2 113.5(4) . . ?
C17 U1 C22 29.9(5) . . ?
C24 U1 C17 61.9(4) . . ?
C24 U1 C22 52.4(6) . . ?
C3 U1 C29 116.6(4) . . ?
C3 U1 C17 132.4(4) . . ?
C3 U1 C22 161.1(5) . . ?
C3 U1 C24 136.1(6) . . ?
C3 U1 C2 29.6(5) . . ?
C23 U1 C4 138.2(6) . . ?
C23 U1 C15 138.3(6) . . ?
C23 U1 C29 54.5(5) . . ?
C23 U1 C16 65.7(4) . . ?
C23 U1 C17 54.7(5) . . ?
C23 U1 C22 30.5(6) . . ?
C23 U1 C24 30.4(6) . . ?
C23 U1 C3 165.1(7) . . ?
C23 U1 C2 165.3(7) . . ?
C2 U1 C29 132.4(4) . . ?
C2 U1 C17 116.6(4) . . ?
C2 U1 C22 136.2(6) . . ?
C2 U1 C24 161.1(5) . . ?
C5 K1 C13 43.9(4) . . ?
C5 K1 C14 28.0(3) . . ?
C5 K1 C6 23.9(3) . . ?
C5 K1 C3 45.5(3) . . ?
C5 K1 C2 52.8(3) . . ?
C13 K1 C6 48.2(4) . . ?
C14 K1 C13 23.3(3) . . ?
C14 K1 C6 44.3(3) . . ?
C14 K1 C3 53.3(3) . . ?
C14 K1 C2 45.7(3) . . ?
C3 K1 C13 76.6(3) . . ?
C3 K1 C6 66.6(3) . . ?
C2 K1 C13 66.6(3) . . ?
C2 K1 C6 76.7(3) . . ?
C2 K1 C3 23.5(4) . . ?
O8 K1 C5 117.4(7) . . ?
O8 K1 C13 94.3(7) . . ?
O8 K1 C14 116.4(7) . . ?
O8 K1 C6 95.1(7) . . ?
O8 K1 C3 161.4(7) . . ?
O8 K1 C2 160.0(7) . . ?
O3 K1 C5 107.4(9) . . ?
O3 K1 C13 114.6(9) . . ?
O3 K1 C14 126.5(9) . . ?
O3 K1 C6 84.7(9) . . ?
O3 K1 C3 129.4(9) . . ?
O3 K1 C2 152.5(9) . . ?
O3 K1 O16 33.0(11) . . ?
O3 K1 O4AA 94.9(10) . . ?
O16 K1 C5 98.8(10) . . ?
O16 K1 C13 129.7(9) . . ?
O16 K1 C14 126.4(10) . . ?
O16 K1 C6 83.9(9) . . ?
O16 K1 C3 100.4(10) . . ?
O16 K1 C2 123.4(10) . . ?
O20 K1 C5 125.6(9) . . ?
O20 K1 C13 83.8(9) . . ?
O20 K1 C14 105.8(9) . . ?
O20 K1 C6 114.0(9) . . ?
O20 K1 C3 151.6(9) . . ?
O20 K1 C2 128.5(9) . . ?
O20 K1 O8 38.6(10) . . ?
O4AA K1 C5 124.6(6) . . ?
O4AA K1 C13 150.1(6) . . ?
O4AA K1 C14 130.9(5) . . ?
O4AA K1 C6 136.5(6) . . ?
O4AA K1 C3 81.1(5) . . ?
O4AA K1 C2 85.2(5) . . ?
O4AA K1 O16 73.6(10) . . ?
O3AA K1 C5 130.4(5) . . ?
O3AA K1 C13 137.1(6) . . ?
O3AA K1 C14 125.0(5) . . ?
O3AA K1 C6 149.7(5) . . ?
O3AA K1 C3 85.0(5) . . ?
O3AA K1 C2 81.2(5) . . ?
O3AA K1 O8 112.0(8) . . ?
O3AA K1 O20 96.0(10) . . ?
U1 O1 U1 108.1(4) . 3_666 ?
C1 O1 U1 125.8(8) . 3_666 ?
C1 O1 U1 126.1(8) . . ?
C4 C5 K1 96.6(7) . . ?
C14 C5 K1 76.6(6) . . ?
C14 C5 C4 118.3(12) . . ?
C6 C5 K1 96.3(7) . . ?
C6 C5 C4 122.5(13) . . ?
C6 C5 C14 119.2(13) . . ?
U1 C4 K1 124.4(5) . . ?
C5 C4 U1 98.5(8) . . ?
C5 C4 K1 58.4(6) . . ?
C3 C4 U1 74.4(8) . . ?
C3 C4 K1 73.9(7) . . ?
C3 C4 C5 115.9(13) . . ?
U1 C15 K1 124.8(5) . . ?
C14 C15 U1 99.3(8) . . ?
C14 C15 K1 59.3(6) . . ?
C2 C15 U1 74.6(8) . . ?
C2 C15 K1 74.0(7) . . ?
C2 C15 C14 117.6(13) . . ?
C16 C29 U1 67.6(7) . . ?
C16 C29 C24 118.8(14) . . ?
C16 C29 C28 121.6(15) . . ?
C24 C29 U1 75.1(8) . . ?
C28 C29 U1 123.7(9) . . ?
C28 C29 C24 119.3(16) . . ?
C29 C16 U1 81.9(7) . . ?
C29 C16 C17 119.9(12) . . ?
C17 C16 U1 82.1(7) . . ?
C14 C13 K1 60.4(7) . . ?
C14 C13 C12 122.8(14) . . ?
C12 C13 K1 98.4(8) . . ?
C16 C17 U1 67.4(6) . . ?
C16 C17 C22 118.3(13) . . ?
C22 C17 U1 75.2(7) . . ?
C18 C17 U1 123.9(9) . . ?
C18 C17 C16 120.9(15) . . ?
C18 C17 C22 120.6(16) . . ?
C17 C22 U1 74.9(7) . . ?
C17 C22 C21 114.4(18) . . ?
C23 C22 U1 66.2(7) . . ?
C23 C22 C17 118.7(14) . . ?
C23 C22 C21 126.5(18) . . ?
C21 C22 U1 124.8(10) . . ?
C5 C14 K1 75.4(6) . . ?
C5 C14 C15 115.9(12) . . ?
C15 C14 K1 95.8(7) . . ?
C13 C14 K1 96.3(8) . . ?
C13 C14 C5 119.4(13) . . ?
C13 C14 C15 124.7(13) . . ?
C29 C24 U1 74.8(7) . . ?
C29 C24 C25 112.9(18) . . ?
C23 C24 U1 66.4(8) . . ?
C23 C24 C29 118.1(15) . . ?
C23 C24 C25 128.7(18) . . ?
C25 C24 U1 125.0(10) . . ?
C5 C6 K1 59.8(6) . . ?
C5 C6 C7 122.1(14) . . ?
C7 C6 K1 98.5(9) . . ?
C6 C7 C12 118.0(13) . . ?
C8 C7 C6 123.4(17) . . ?
C8 C7 C12 118.6(16) . . ?
U1 C3 K1 128.3(5) . . ?
C4 C3 U1 74.2(7) . . ?
C4 C3 K1 81.7(8) . . ?
C2 C3 U1 75.5(8) . . ?
C2 C3 K1 78.0(8) . . ?
C2 C3 C4 119.4(13) . . ?
C22 C23 U1 83.3(9) . . ?
C24 C23 U1 83.2(9) . . ?
C24 C23 C22 119.7(13) . . ?
C13 C12 C7 118.4(13) . . ?
C11 C12 C13 123.4(16) . . ?
C11 C12 C7 118.2(15) . . ?
U1 C2 K1 128.3(5) . . ?
C15 C2 U1 74.1(7) . . ?
C15 C2 K1 81.5(7) . . ?
C3 C2 U1 75.0(7) . . ?
C3 C2 K1 78.6(8) . . ?
C3 C2 C15 119.0(13) . . ?
C10 C11 C12 120.9(19) . . ?
C7AA C00N C00R 102.3(16) . . ?
C8AA C00N C00R 103.1(16) . . ?
C9 C8 C7 122(2) . . ?
C19 C20 C21 124(2) . . ?
C9AA C00R C00N 105(2) . . ?
C1AA C00R C00N 104(2) . . ?
C19 C18 C17 122(2) . . ?
C11 C10 C9 121.1(19) . . ?
C8 C9 C10 119.7(19) . . ?
C20 C21 C22 117(2) . . ?
C27 C28 C29 124(2) . . ?
C27 C26 C25 125(3) . . ?
C26 C25 C24 119(2) . . ?
C26 C27 C28 120(3) . . ?
C20 C19 C18 121(3) . . ?
O3AA C7AA C00N 104(2) . . ?
C4AA O8 K1 112(2) . . ?
C4AA O8 C3AA 138(4) . . ?
C4AA O8 O20 132(3) . . ?
C4AA O8 C5AA 84(3) . . ?
C3AA O8 K1 108(3) . . ?
O20 O8 K1 68.8(16) . . ?
O20 O8 C3AA 55.8(19) . . ?
O20 O8 C5AA 56.9(17) . . ?
C2AA O8 K1 126(3) . . ?
C2AA O8 C4AA 95(3) . . ?
C2AA O8 C3AA 70(3) . . ?
C2AA O8 O20 125(3) . . ?
C2AA O8 C5AA 114(3) . . ?
C5AA O8 K1 115(2) . . ?
C5AA O8 C3AA 68(3) . . ?
C50 C2BA C42 85(6) . . ?
C50 C4BA O3 82(3) . . ?
C50 C4BA O16 121(4) . . ?
O16 C4BA O3 56(2) . . ?
C40 C4AA O8 111(4) . . ?
O8 C3AA C2AA 52(2) . . ?
O8 C3AA C5AA 55(3) . . ?
O20 C3AA O8 61(3) . . ?
O20 C3AA C2AA 112(4) . . ?
O20 C3AA C5AA 54(2) . . ?
O20 C3AA C6AA 71(4) . . ?
C3BA C3AA O8 136(4) . . ?
C3BA C3AA O20 76(3) . . ?
C3BA C3AA C2AA 171(5) . . ?
C3BA C3AA C5AA 96(4) . . ?
C3BA C3AA C6AA 56(3) . . ?
C2AA C3AA C5AA 92(4) . . ?
C6AA C3AA O8 103(5) . . ?
C6AA C3AA C2AA 130(6) . . ?
C6AA C3AA C5AA 48(3) . . ?
C40 C32 C2AA 95(5) . . ?
C1BA C38 O16 115(5) . . ?
C4AA C40 C32 102(5) . . ?
C4BA C50 C2BA 97(4) . . ?
C4BA O3 K1 131(2) . . ?
O16 O3 K1 83(2) . . ?
O16 O3 C4BA 59(2) . . ?
O16 O3 C42 135(5) . . ?
C42 O3 K1 114(5) . . ?
C42 O3 C4BA 115(5) . . ?
C0AA C0BA C1BA 86(3) . . ?
C0BA C1BA C38 85(4) . . ?
C4BA O16 K1 121(3) . . ?
C4BA O16 C38 129(5) . . ?
C4BA O16 C0AA 90(3) . . ?
C38 O16 K1 110(4) . . ?
C38 O16 C0AA 78(4) . . ?
O3 O16 K1 64(2) . . ?
O3 O16 C4BA 65(2) . . ?
O3 O16 C38 141(4) . . ?
O3 O16 C0AA 140(4) . . ?
C0AA O16 K1 111(2) . . ?
C0BA C0AA O16 88(3) . . ?
O8 O20 K1 72.6(17) . . ?
C3AA O20 K1 116(4) . . ?
C3AA O20 O8 63(3) . . ?
C3AA O20 C5AA 74(4) . . ?
C5AA O20 K1 122(3) . . ?
C5AA O20 O8 62(2) . . ?
C6AA C3BA C3AA 67(4) . . ?
O8 C2AA C3AA 58(2) . . ?
C32 C2AA O8 106(4) . . ?
C32 C2AA C3AA 163(4) . . ?
O8 C5AA C3AA 56(3) . . ?
O20 C5AA O8 61(2) . . ?
O20 C5AA C3AA 53(2) . . ?
C6AA C5AA O8 115(4) . . ?
C6AA C5AA C3AA 58(3) . . ?
C6AA C5AA O20 77(3) . . ?
C3BA C6AA C3AA 57(3) . . ?
C5AA C6AA C3AA 74(4) . . ?
C5AA C6AA C3BA 120(4) . . ?
C2BA C42 K1 106(4) . . ?
C2BA C42 O3 79(4) . . ?
O3 C42 K1 41(3) . . ?
C8AA O4AA K1 118.7(18) . . ?
C9AA O4AA K1 134(2) . . ?
C9AA O4AA C8AA 107(3) . . ?
C7AA O3AA K1 120.0(17) . . ?
C1AA O3AA K1 136(2) . . ?
C1AA O3AA C7AA 104(3) . . ?
C00N C8AA K1 134.5(14) . . ?
O4AA C8AA K1 40.4(13) . . ?
O4AA C8AA C00N 105(2) . . ?
O4AA C9AA C00R 111(3) . . ?
O3AA C1AA C00R 112(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_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_1_18C6_4_THF
_database_code_depnum_ccdc_archive 'CCDC 2071454'
loop_
_audit_author_name
_audit_author_address
'Jesse Murillo'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C58 H46 O2 U2, C20 H38 K O8, C20 H40 K O8, 2(C4 H8 O), 2(C4 O)'
_chemical_formula_sum            'C114 H158 K2 O22 U2'
_chemical_formula_weight         2434.76
_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'
K K 0.2009 0.2494 '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'
U U -9.6767 9.6646 '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                   10.3767(3)
_cell_length_b                   17.8147(5)
_cell_length_c                   18.3562(6)
_cell_angle_alpha                67.675(2)
_cell_angle_beta                 89.666(2)
_cell_angle_gamma                86.887(2)
_cell_volume                     3133.91(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9709
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1270 before and 0.0833 after correction. The Ratio of minimum to maximum transmission is 0.7760. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1777
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            140060
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11505
_reflns_number_total             15465
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.246
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         15465
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+6.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1291
_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. Restrained distances
 O1AA-C1BA \\sim O1AA-C7AA \\sim O6AA-C46 \\sim O6AA-C6AA
 with sigma of 0.02
 C7AA-C0AA \\sim C3AA-C1BA \\sim C9AA-C46 \\sim C8AA-C6AA \\sim C6BA_$1-C4AA_$1
 with sigma of 0.02
 C4AA-C2AA \\sim C9AA_$1-C8AA_$1 \\sim C3AA_$1-C0AA_$1
 with sigma of 0.02
3. Others
 Fixed Sof: C7AA(0.5) H7AA(0.5) H7AB(0.5) C8AA(0.5) H8AA(0.5) H8AB(0.5)
 C9AA(0.5) H9AA(0.5) H9AB(0.5) C1BA(0.5) H1BA(0.5) H1BB(0.5) C3AA(0.5)
 H3AA(0.5) H3AB(0.5) C0AA(0.5) H20A(0.5) H20B(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 O6AA(0.5) C4AA(0.5) C6BA(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) C2AA(0.5)
 O1AA(0.5) C0BA(0.5) C3BA(0.5) C2BA(0.5) C5BA(0.5) C7BA(0.5) O12(0.5) O22(0.5)
4.a Ternary CH refined with riding coordinates:
 C22(H22), C15(H15), C4(H4), C1(H1A), C2(H2), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C37(H37A,H37B), C41(H41A,H41B), C39(H39A,H39B), C40(H40A,
 H40B), C38(H38A,H38B), C019(H01I,H01J), C01B(H01K,H01L), C33(H33A,H33B),
 C32(H32A,H32B), C36(H36A,H36B), C35(H35A,H35B), C01K(H01A,H01B), C34(H34A,
 H34B), C31(H31A,H31B), C01N(H01C,H01D), C01O(H01E,H01F), C01P(H01G,H01H),
 C7AA(H7AA,H7AB), C8AA(H8AA,H8AB), C9AA(H9AA,H9AB), C1BA(H1BA,H1BB), C3AA(H3AA,
 H3AB), C0AA(H20A,H20B), C46(H46A,H46B), C6AA(H6AA,H6AB)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C13(H13), C6(H6), C26(H26), C24(H24), C25(H25), C20(H20), C11(H11),
 C17(H17), C8(H8), C19(H19), C18(H18), C10(H10), C9(H9)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_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
U1 U 0.46335(2) 0.07253(2) 0.55114(2) 0.02335(7) Uani 1 1 d . . . . .
K1 K 1.000000 0.500000 0.500000 0.0295(4) Uani 1 2 d S T P . .
K2 K 0.000000 0.000000 1.000000 0.0484(6) Uani 1 2 d S T P . .
O4 O 0.6048(3) 0.0429(2) 0.4656(2) 0.0250(8) Uani 1 1 d . . . . .
O005 O 0.8218(4) 0.3763(2) 0.5472(2) 0.0318(9) Uani 1 1 d . . . . .
O006 O 0.9466(4) 0.6409(2) 0.5264(3) 0.0338(10) Uani 1 1 d . . . . .
O007 O 0.8004(4) 0.5058(2) 0.6023(3) 0.0346(10) Uani 1 1 d . . . . .
O008 O 0.8716(4) 0.5879(3) 0.3614(3) 0.0449(11) Uani 1 1 d . . . . .
C28 C 0.2174(5) 0.1433(3) 0.4981(3) 0.0240(11) Uani 1 1 d . . . . .
C5 C 0.5916(5) 0.1016(3) 0.6994(3) 0.0240(11) Uani 1 1 d . . . . .
C21 C 0.4282(5) 0.2394(3) 0.5042(3) 0.0246(12) Uani 1 1 d . . . . .
C23 C 0.2392(5) 0.1590(3) 0.5674(3) 0.0242(11) Uani 1 1 d . . . . .
O2 O 0.2406(4) -0.0313(4) 1.0714(3) 0.0673(18) Uani 1 1 d . . . . .
C27 C 0.1066(5) 0.1014(3) 0.4943(4) 0.0324(14) Uani 1 1 d . . . . .
H27 H 0.092190 0.089152 0.449098 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4051(5) 0.2255(3) 0.4338(3) 0.0266(12) Uani 1 1 d . . . . .
C22 C 0.3581(5) 0.1957(3) 0.5738(4) 0.0271(12) Uani 1 1 d . . . . .
H22 H 0.377855 0.203178 0.623771 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4745(5) 0.0591(3) 0.7315(3) 0.0251(12) Uani 1 1 d . . . . .
O1 O 0.0491(6) 0.0560(4) 1.1212(3) 0.0722(17) Uani 1 1 d . . . . .
C15 C 0.3152(5) 0.1641(3) 0.4378(3) 0.0280(12) Uani 1 1 d . . . . .
H15 H 0.303889 0.149438 0.390830 0.034 Uiso 1 1 calc R . . . .
C4 C 0.6611(5) 0.0773(3) 0.6419(3) 0.0280(12) Uani 1 1 d . . . . .
H4 H 0.737574 0.107885 0.615869 0.034 Uiso 1 1 calc R . . . .
C1 C 0.4434(5) -0.0048(3) 0.7047(3) 0.0266(12) Uani 1 1 d . . . . .
H1A H 0.363556 -0.034481 0.725010 0.032 Uiso 1 1 calc R . . . .
C13 C 0.4015(5) 0.0829(3) 0.7827(3) 0.0288(12) Uani 1 1 d . . . . .
H13 H 0.325472 0.055528 0.803458 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6273(5) 0.1612(3) 0.7235(3) 0.0277(12) Uani 1 1 d . . . . .
H6 H 0.705258 0.186847 0.704234 0.033 Uiso 1 1 calc R . . . .
C2 C 0.5484(6) -0.0469(3) 0.6820(3) 0.0309(13) Uani 1 1 d . . . . .
H2 H 0.542112 -0.104892 0.688323 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6567(5) -0.0064(3) 0.6507(3) 0.0296(13) Uani 1 1 d . . . . .
H3 H 0.730306 -0.033982 0.633453 0.035 Uiso 1 1 calc R . . . .
C26 C 0.0196(6) 0.0782(3) 0.5546(4) 0.0367(15) Uani 1 1 d . . . . .
H26 H -0.055333 0.052022 0.549826 0.044 Uiso 1 1 calc R . . . .
C24 C 0.1500(5) 0.1322(3) 0.6288(4) 0.0317(13) Uani 1 1 d . . . . .
H24 H 0.164344 0.140997 0.675903 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4359(6) 0.1472(4) 0.8057(3) 0.0311(13) Uani 1 1 d . . . . .
C30 C 0.7037(5) 0.0932(3) 0.4240(4) 0.0331(13) Uani 1 1 d . . . . .
H30A H 0.669836 0.131011 0.372733 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.775849 0.059329 0.416198 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.733721 0.123908 0.454399 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.5528(6) 0.1869(3) 0.7764(3) 0.0315(13) Uani 1 1 d . . . . .
O3 O 0.2041(5) -0.0536(4) 0.9305(3) 0.075(2) Uani 1 1 d . . . . .
C25 C 0.0408(6) 0.0928(4) 0.6217(4) 0.0378(15) Uani 1 1 d . . . . .
H25 H -0.019095 0.076083 0.663453 0.045 Uiso 1 1 calc R . . . .
C42 C 0.8800(6) 0.2987(3) 0.5562(4) 0.0348(14) Uani 1 1 d . . . . .
H42A H 0.812543 0.258968 0.565621 0.042 Uiso 1 1 calc R . . . .
H42B H 0.939984 0.279148 0.602188 0.042 Uiso 1 1 calc R . . . .
O00Y O -0.0202(6) -0.1604(4) 1.0883(3) 0.0667(16) Uani 1 1 d . . . . .
C37 C 1.0483(6) 0.6943(3) 0.5164(4) 0.0343(14) Uani 1 1 d . . . . .
H37A H 1.107609 0.672814 0.562693 0.041 Uiso 1 1 calc R . . . .
H37B H 1.012340 0.748499 0.511920 0.041 Uiso 1 1 calc R . . . .
C41 C 0.7540(6) 0.3730(4) 0.6151(4) 0.0337(13) Uani 1 1 d . . . . .
H41A H 0.813329 0.352945 0.661377 0.040 Uiso 1 1 calc R . . . .
H41B H 0.684035 0.334865 0.624927 0.040 Uiso 1 1 calc R . . . .
C39 C 0.7548(6) 0.5868(4) 0.5903(5) 0.0439(17) Uani 1 1 d . . . . .
H39A H 0.693710 0.586127 0.632151 0.053 Uiso 1 1 calc R . . . .
H39B H 0.709194 0.612223 0.538776 0.053 Uiso 1 1 calc R . . . .
C20 C 0.5249(6) 0.2923(4) 0.5037(4) 0.0395(16) Uani 1 1 d . . . . .
H20 H 0.543835 0.300075 0.550848 0.047 Uiso 1 1 calc R . . . .
C11 C 0.3615(6) 0.1715(4) 0.8584(4) 0.0411(15) Uani 1 1 d . . . . .
H11 H 0.282415 0.147103 0.877103 0.049 Uiso 1 1 calc R . . . .
C40 C 0.6978(6) 0.4560(4) 0.6038(4) 0.0372(14) Uani 1 1 d . . . . .
H40A H 0.647733 0.479309 0.553757 0.045 Uiso 1 1 calc R . . . .
H40B H 0.639127 0.452638 0.647534 0.045 Uiso 1 1 calc R . . . .
C17 C 0.4770(6) 0.2669(4) 0.3670(4) 0.0398(16) Uani 1 1 d . . . . .
H17 H 0.462944 0.258304 0.319668 0.048 Uiso 1 1 calc R . . . .
C38 C 0.8688(6) 0.6340(4) 0.5924(4) 0.0425(16) Uani 1 1 d . . . . .
H38A H 0.839560 0.688705 0.590133 0.051 Uiso 1 1 calc R . . . .
H38B H 0.919155 0.605703 0.641820 0.051 Uiso 1 1 calc R . . . .
C8 C 0.5901(6) 0.2470(4) 0.8031(4) 0.0374(15) Uani 1 1 d . . . . .
H8 H 0.667516 0.273520 0.784074 0.045 Uiso 1 1 calc R . . . .
C19 C 0.5922(6) 0.3327(4) 0.4370(5) 0.0487(19) Uani 1 1 d . . . . .
H19 H 0.655011 0.369258 0.437841 0.058 Uiso 1 1 calc R . . . .
C019 C 0.7770(6) 0.6532(4) 0.3519(4) 0.0440(16) Uani 1 1 d . . . . .
H01I H 0.788856 0.699555 0.301634 0.053 Uiso 1 1 calc R . . . .
H01J H 0.783096 0.672254 0.395872 0.053 Uiso 1 1 calc R . . . .
C18 C 0.5688(6) 0.3204(4) 0.3690(5) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.615571 0.348644 0.322896 0.062 Uiso 1 1 calc R . . . .
C01B C 0.6498(7) 0.6169(4) 0.3522(5) 0.0508(18) Uani 1 1 d . . . . .
H01K H 0.581777 0.659251 0.324662 0.061 Uiso 1 1 calc R . . . .
H01L H 0.622063 0.585652 0.406588 0.061 Uiso 1 1 calc R . . . .
C10 C 0.4032(7) 0.2311(5) 0.8830(4) 0.0512(19) Uani 1 1 d . . . . .
H10 H 0.352661 0.246557 0.918799 0.061 Uiso 1 1 calc R . . . .
C9 C 0.5180(7) 0.2682(4) 0.8558(4) 0.0467(17) Uani 1 1 d . . . . .
H9 H 0.546280 0.308196 0.873646 0.056 Uiso 1 1 calc R . . . .
C01F C 0.6802(9) 0.5615(6) 0.3079(6) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.3439(7) -0.0408(8) 1.0246(6) 0.094(4) Uani 1 1 d . . . . .
H33A H 0.421123 -0.065624 1.058359 0.113 Uiso 1 1 calc R . . . .
H33B H 0.365618 0.012975 0.985704 0.113 Uiso 1 1 calc R . . . .
C32 C 0.3077(9) -0.0918(8) 0.9845(6) 0.107(5) Uani 1 1 d . . . . .
H32A H 0.382767 -0.102847 0.955792 0.129 Uiso 1 1 calc R . . . .
H32B H 0.281294 -0.144348 1.023441 0.129 Uiso 1 1 calc R . . . .
C36 C -0.0615(12) 0.0501(7) 1.1707(6) 0.098(4) Uani 1 1 d . . . . .
H36A H -0.043906 0.074181 1.209940 0.117 Uiso 1 1 calc R . . . .
H36B H -0.080064 -0.007590 1.199249 0.117 Uiso 1 1 calc R . . . .
C35 C 0.1637(10) 0.0183(6) 1.1674(6) 0.083(3) Uani 1 1 d . . . . .
H35A H 0.148908 -0.038389 1.202406 0.100 Uiso 1 1 calc R . . . .
H35B H 0.187427 0.048599 1.200286 0.100 Uiso 1 1 calc R . . . .
C01K C 0.0209(9) -0.1989(6) 1.1691(5) 0.076(3) Uani 1 1 d . . . . .
H01A H -0.043773 -0.187137 1.203746 0.091 Uiso 1 1 calc R . . . .
H01B H 0.104356 -0.178588 1.177212 0.091 Uiso 1 1 calc R . . . .
C34 C 0.2694(9) 0.0200(6) 1.1106(6) 0.089(4) Uani 1 1 d . . . . .
H34A H 0.276805 0.076156 1.071870 0.106 Uiso 1 1 calc R . . . .
H34B H 0.352794 0.001386 1.139378 0.106 Uiso 1 1 calc R . . . .
C31 C 0.1751(11) -0.0952(7) 0.8808(6) 0.094(4) Uani 1 1 d . . . . .
H31A H 0.153905 -0.151746 0.912835 0.113 Uiso 1 1 calc R . . . .
H31B H 0.250337 -0.096992 0.847946 0.113 Uiso 1 1 calc R . . . .
C01N C -0.0456(9) -0.2218(6) 1.0603(5) 0.073(3) Uani 1 1 d . . . . .
H01C H 0.025708 -0.228634 1.026899 0.088 Uiso 1 1 calc R . . . .
H01D H -0.126763 -0.207795 1.028755 0.088 Uiso 1 1 calc R . . . .
C01O C -0.0573(10) -0.2986(6) 1.1320(6) 0.085(3) Uani 1 1 d . . . . .
H01E H -0.146188 -0.303226 1.152548 0.102 Uiso 1 1 calc R . . . .
H01F H -0.031698 -0.347384 1.120799 0.102 Uiso 1 1 calc R . . . .
C01P C 0.0346(10) -0.2865(6) 1.1872(7) 0.092(4) Uani 1 1 d . . . . .
H01G H 0.011836 -0.317902 1.242583 0.110 Uiso 1 1 calc R . . . .
H01H H 0.123913 -0.303167 1.178220 0.110 Uiso 1 1 calc R . . . .
C7AA C 0.148(3) -0.247(2) 0.7579(14) 0.140(11) Uiso 0.5 1 d D . . A 1
H7AA H 0.217597 -0.287579 0.758940 0.168 Uiso 0.5 1 calc R . . A 1
H7AB H 0.185335 -0.192873 0.738774 0.168 Uiso 0.5 1 calc R . . A 1
C8AA C 0.233(4) -0.459(2) 0.850(2) 0.156(12) Uiso 0.5 1 d D . . B 1
H8AA H 0.258877 -0.403839 0.843742 0.188 Uiso 0.5 1 calc R . . B 1
H8AB H 0.217999 -0.457977 0.796533 0.188 Uiso 0.5 1 calc R . . B 1
C9AA C 0.130(4) -0.471(3) 0.886(2) 0.188(16) Uiso 0.5 1 d D . . B 1
H9AA H 0.061897 -0.472772 0.848996 0.226 Uiso 0.5 1 calc R . . B 1
H9AB H 0.107731 -0.424745 0.901212 0.226 Uiso 0.5 1 calc R . . B 1
C1BA C -0.059(2) -0.2281(17) 0.7468(14) 0.116(8) Uiso 0.5 1 d D . . A .
H1BA H -0.136547 -0.255041 0.740912 0.139 Uiso 0.5 1 calc R . . . .
H1BB H -0.079075 -0.168698 0.726627 0.139 Uiso 0.5 1 calc R . . . .
C3AA C -0.018(2) -0.2578(17) 0.8295(14) 0.114(8) Uiso 0.5 1 d D . . A .
H3AA H -0.051560 -0.219197 0.853212 0.137 Uiso 0.5 1 calc R . . . .
H3AB H -0.054886 -0.310987 0.858534 0.137 Uiso 0.5 1 calc R . . . .
C0AA C 0.1022(18) -0.2652(12) 0.8357(11) 0.076(5) Uiso 0.5 1 d D . . . .
H20A H 0.130784 -0.321397 0.870438 0.091 Uiso 0.5 1 calc R . . A .
H20B H 0.134899 -0.227143 0.857998 0.091 Uiso 0.5 1 calc R . . A .
C46 C 0.131(5) -0.545(3) 0.955(3) 0.25(2) Uiso 0.5 1 d D . . B 1
H46A H 0.062203 -0.580973 0.953203 0.298 Uiso 0.5 1 calc R . . B 1
H46B H 0.125448 -0.534793 1.004286 0.298 Uiso 0.5 1 calc R . . B 1
O6AA O 0.259(4) -0.575(2) 0.942(2) 0.256(15) Uiso 0.5 1 d D . . . .
C4AA C -0.452(2) -0.2016(14) 0.8868(15) 0.095(7) Uiso 0.5 1 d D . . C 1
C6BA C -0.542(3) -0.2395(19) 0.8526(19) 0.125(10) Uiso 0.5 1 d D . . . .
C6AA C 0.340(4) -0.516(3) 0.886(3) 0.30(3) Uiso 0.5 1 d D . . B .
H6AA H 0.403984 -0.494227 0.911287 0.362 Uiso 0.5 1 calc R . . D .
H6AB H 0.383316 -0.537035 0.848538 0.362 Uiso 0.5 1 calc R . . D .
C2AA C -0.344(3) -0.2246(18) 0.8732(17) 0.120(9) Uiso 0.5 1 d D . . . .
O1AA O 0.0467(19) -0.2465(12) 0.7035(12) 0.140(7) Uiso 0.5 1 d D . . . .
C0BA C -0.398(4) -0.287(2) 0.845(2) 0.163(13) Uiso 0.5 1 d . . . C .
C3BA C 0.619(3) -0.489(2) 0.817(2) 0.139(11) Uiso 0.5 1 d . . . . .
C2BA C 0.629(4) -0.541(2) 0.904(2) 0.161(13) Uiso 0.5 1 d . . . . .
C5BA C 0.729(4) -0.534(2) 0.816(2) 0.155(13) Uiso 0.5 1 d . . . . .
C7BA C 0.769(4) -0.584(2) 0.911(2) 0.155(12) Uiso 0.5 1 d . . . . .
C4BA C 0.8200(8) 0.5357(5) 0.3276(5) 0.0516(19) Uiso 1 1 d . . . . .
H1 H 0.868(7) 0.550(4) 0.294(4) 0.05(2) Uiso 1 1 d . . . . .
H01M H 0.671(8) 0.603(5) 0.261(5) 0.06(3) Uiso 1 1 d . . . . .
H01N H 0.624(7) 0.518(4) 0.330(4) 0.04(2) Uiso 1 1 d . . . . .
O12 O -0.520(6) -0.262(4) 0.910(4) 0.41(3) Uiso 0.5 1 d . . . C .
O22 O 0.809(3) -0.506(2) 0.821(2) 0.221(14) Uiso 0.5 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
U1 O4 2.327(4) . ?
U1 O4 2.338(4) 2_656 ?
U1 C28 2.792(5) . ?
U1 C21 2.766(5) . ?
U1 C23 2.798(5) . ?
U1 C16 2.794(5) . ?
U1 C22 2.571(5) . ?
U1 C15 2.557(5) . ?
U1 C4 2.675(6) . ?
U1 C1 2.638(5) . ?
U1 C2 2.649(5) . ?
U1 C3 2.670(5) . ?
K1 O005 2.829(4) 2_766 ?
K1 O005 2.829(4) . ?
K1 O006 2.759(4) 2_766 ?
K1 O006 2.759(4) . ?
K1 O007 2.812(4) 2_766 ?
K1 O007 2.812(4) . ?
K1 O008 2.736(4) . ?
K1 O008 2.736(4) 2_766 ?
K1 C4BA 3.510(8) . ?
K1 C4BA 3.510(8) 2_766 ?
K2 O2 2.755(4) 2_557 ?
K2 O2 2.755(4) . ?
K2 O1 2.820(6) . ?
K2 O1 2.820(6) 2_557 ?
K2 O3 2.775(6) 2_557 ?
K2 O3 2.775(6) . ?
K2 O00Y 2.716(6) . ?
K2 O00Y 2.716(6) 2_557 ?
O4 C30 1.417(7) . ?
O005 C42 1.427(6) . ?
O005 C41 1.411(7) . ?
O006 C37 1.424(7) . ?
O006 C38 1.422(8) . ?
O007 C39 1.428(7) . ?
O007 C40 1.416(7) . ?
O008 C019 1.438(7) . ?
O008 C4BA 1.427(9) . ?
C28 C23 1.425(8) . ?
C28 C27 1.420(8) . ?
C28 C15 1.452(8) . ?
C5 C14 1.467(8) . ?
C5 C4 1.459(8) . ?
C5 C6 1.364(8) . ?
C21 C16 1.428(8) . ?
C21 C22 1.436(8) . ?
C21 C20 1.411(8) . ?
C23 C22 1.452(8) . ?
C23 C24 1.407(8) . ?
O2 C33 1.413(12) . ?
O2 C34 1.404(13) . ?
C27 C26 1.375(9) . ?
C16 C15 1.457(8) . ?
C16 C17 1.403(9) . ?
C14 C1 1.453(8) . ?
C14 C13 1.378(8) . ?
O1 C36 1.443(13) . ?
O1 C35 1.441(9) . ?
C4 C3 1.440(8) . ?
C1 C2 1.438(8) . ?
C13 C12 1.424(8) . ?
C6 C7 1.427(8) . ?
C2 C3 1.371(8) . ?
C26 C25 1.373(9) . ?
C24 C25 1.396(9) . ?
C12 C7 1.435(9) . ?
C12 C11 1.411(9) . ?
C7 C8 1.408(9) . ?
O3 C32 1.422(10) . ?
O3 C31 1.419(13) . ?
C42 C37 1.490(9) 2_766 ?
O00Y C01K 1.432(10) . ?
O00Y C01N 1.411(11) . ?
C41 C40 1.497(8) . ?
C39 C38 1.498(9) . ?
C20 C19 1.372(10) . ?
C11 C10 1.390(10) . ?
C17 C18 1.395(10) . ?
C8 C9 1.370(10) . ?
C19 C18 1.371(11) . ?
C019 C01B 1.501(10) . ?
C01B C01F 1.519(12) . ?
C10 C9 1.391(11) . ?
C01F C4BA 1.501(11) . ?
C33 C32 1.434(17) . ?
C36 C31 1.504(14) 2_557 ?
C35 C34 1.502(15) . ?
C01K C01P 1.466(13) . ?
C01N C01O 1.505(13) . ?
C01O C01P 1.477(13) . ?
C7AA C0AA 1.42(2) . ?
C7AA O1AA 1.45(2) . ?
C8AA C9AA 1.24(2) . ?
C8AA C6AA 1.44(2) . ?
C9AA C46 1.44(2) . ?
C1BA C3AA 1.46(2) . ?
C1BA O1AA 1.44(2) . ?
C3AA C0AA 1.25(2) . ?
C46 O6AA 1.46(2) . ?
O6AA C6AA 1.46(2) . ?
C4AA C6BA 1.46(2) . ?
C4AA C2AA 1.24(2) . ?
C4AA C0BA 2.01(5) . ?
C4AA O12 1.25(6) . ?
C6BA C0BA 1.71(5) . ?
C6BA O12 1.00(6) . ?
C2AA C0BA 1.53(4) . ?
C0BA O12 1.88(7) . ?
C3BA C2BA 1.52(4) . ?
C3BA C5BA 1.36(4) . ?
C2BA C5BA 1.88(5) . ?
C2BA C7BA 1.58(5) . ?
C5BA C7BA 1.66(5) . ?
C5BA O22 1.01(4) . ?
C7BA O22 1.77(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
O4 U1 O4 72.03(14) . 2_656 ?
O4 U1 C28 120.02(15) . . ?
O4 U1 C28 86.75(14) 2_656 . ?
O4 U1 C21 145.56(14) 2_656 . ?
O4 U1 C21 109.11(15) . . ?
O4 U1 C23 106.21(14) 2_656 . ?
O4 U1 C23 147.03(14) . . ?
O4 U1 C16 119.11(15) 2_656 . ?
O4 U1 C16 89.26(14) . . ?
O4 U1 C22 137.22(15) 2_656 . ?
O4 U1 C22 140.05(16) . . ?
O4 U1 C15 92.27(15) . . ?
O4 U1 C15 90.68(15) 2_656 . ?
O4 U1 C4 126.18(14) 2_656 . ?
O4 U1 C4 90.81(15) . . ?
O4 U1 C1 128.50(14) . . ?
O4 U1 C1 88.74(15) 2_656 . ?
O4 U1 C2 96.95(16) . . ?
O4 U1 C2 77.34(16) 2_656 . ?
O4 U1 C3 94.92(15) 2_656 . ?
O4 U1 C3 79.64(16) . . ?
C28 U1 C23 29.54(16) . . ?
C28 U1 C16 53.40(16) . . ?
C21 U1 C28 62.35(15) . . ?
C21 U1 C23 53.44(15) . . ?
C21 U1 C16 29.76(17) . . ?
C16 U1 C23 62.22(15) . . ?
C22 U1 C28 54.60(16) . . ?
C22 U1 C21 30.94(17) . . ?
C22 U1 C23 31.03(16) . . ?
C22 U1 C16 54.62(18) . . ?
C22 U1 C4 87.73(17) . . ?
C22 U1 C1 85.40(18) . . ?
C22 U1 C2 113.84(18) . . ?
C22 U1 C3 115.00(18) . . ?
C15 U1 C28 31.11(17) . . ?
C15 U1 C21 55.07(17) . . ?
C15 U1 C23 54.80(17) . . ?
C15 U1 C16 31.20(17) . . ?
C15 U1 C22 66.27(18) . . ?
C15 U1 C4 141.88(18) . . ?
C15 U1 C1 136.41(18) . . ?
C15 U1 C2 161.75(19) . . ?
C15 U1 C3 168.19(18) . . ?
C4 U1 C28 142.07(16) . . ?
C4 U1 C21 88.17(16) . . ?
C4 U1 C23 113.78(16) . . ?
C4 U1 C16 110.94(17) . . ?
C1 U1 C28 105.43(17) . . ?
C1 U1 C21 112.79(17) . . ?
C1 U1 C23 83.69(16) . . ?
C1 U1 C16 140.02(17) . . ?
C1 U1 C4 62.58(18) . . ?
C1 U1 C2 31.56(17) . . ?
C1 U1 C3 54.30(17) . . ?
C2 U1 C28 132.78(18) . . ?
C2 U1 C21 134.49(17) . . ?
C2 U1 C23 115.06(17) . . ?
C2 U1 C16 163.55(18) . . ?
C2 U1 C4 53.98(18) . . ?
C2 U1 C3 29.87(18) . . ?
C3 U1 C28 159.52(18) . . ?
C3 U1 C21 119.39(17) . . ?
C3 U1 C23 132.57(17) . . ?
C3 U1 C16 138.96(17) . . ?
C3 U1 C4 31.26(17) . . ?
O005 K1 O005 180.0 2_766 . ?
O005 K1 C4BA 76.29(17) 2_766 2_766 ?
O005 K1 C4BA 103.72(16) 2_766 . ?
O005 K1 C4BA 103.72(16) . 2_766 ?
O005 K1 C4BA 76.28(17) . . ?
O006 K1 O005 119.66(12) . . ?
O006 K1 O005 60.34(12) 2_766 . ?
O006 K1 O005 119.66(12) 2_766 2_766 ?
O006 K1 O005 60.34(12) . 2_766 ?
O006 K1 O006 180.00(4) . 2_766 ?
O006 K1 O007 119.57(12) . 2_766 ?
O006 K1 O007 60.43(12) 2_766 2_766 ?
O006 K1 O007 119.57(12) 2_766 . ?
O006 K1 O007 60.43(12) . . ?
O006 K1 C4BA 102.33(16) 2_766 2_766 ?
O006 K1 C4BA 77.67(16) . 2_766 ?
O006 K1 C4BA 77.67(16) 2_766 . ?
O006 K1 C4BA 102.33(16) . . ?
O007 K1 O005 60.66(12) 2_766 2_766 ?
O007 K1 O005 119.34(11) . 2_766 ?
O007 K1 O005 60.66(12) . . ?
O007 K1 O005 119.34(11) 2_766 . ?
O007 K1 O007 180.0 . 2_766 ?
O007 K1 C4BA 79.81(17) . 2_766 ?
O007 K1 C4BA 100.19(17) 2_766 2_766 ?
O007 K1 C4BA 100.19(17) . . ?
O007 K1 C4BA 79.81(17) 2_766 . ?
O008 K1 O005 93.88(13) . . ?
O008 K1 O005 86.12(13) . 2_766 ?
O008 K1 O005 93.88(13) 2_766 2_766 ?
O008 K1 O005 86.12(13) 2_766 . ?
O008 K1 O006 81.78(13) . . ?
O008 K1 O006 81.78(13) 2_766 2_766 ?
O008 K1 O006 98.22(13) . 2_766 ?
O008 K1 O006 98.22(13) 2_766 . ?
O008 K1 O007 97.51(13) . . ?
O008 K1 O007 82.49(13) 2_766 . ?
O008 K1 O007 82.49(13) . 2_766 ?
O008 K1 O007 97.51(13) 2_766 2_766 ?
O008 K1 O008 180.0 2_766 . ?
O008 K1 C4BA 22.30(16) . . ?
O008 K1 C4BA 157.70(16) 2_766 . ?
O008 K1 C4BA 157.70(16) . 2_766 ?
O008 K1 C4BA 22.30(16) 2_766 2_766 ?
C4BA K1 C4BA 180.0(3) . 2_766 ?
O2 K2 O2 180.0 . 2_557 ?
O2 K2 O1 119.4(2) . 2_557 ?
O2 K2 O1 60.6(2) 2_557 2_557 ?
O2 K2 O1 60.6(2) . . ?
O2 K2 O1 119.4(2) 2_557 . ?
O2 K2 O3 119.3(2) . 2_557 ?
O2 K2 O3 60.7(2) . . ?
O2 K2 O3 119.3(2) 2_557 . ?
O2 K2 O3 60.7(2) 2_557 2_557 ?
O1 K2 O1 180.0 2_557 . ?
O3 K2 O1 119.8(2) . . ?
O3 K2 O1 60.2(2) 2_557 . ?
O3 K2 O1 119.8(2) 2_557 2_557 ?
O3 K2 O1 60.2(2) . 2_557 ?
O3 K2 O3 180.0 2_557 . ?
O00Y K2 O2 98.21(17) 2_557 . ?
O00Y K2 O2 81.79(17) . . ?
O00Y K2 O2 81.79(17) 2_557 2_557 ?
O00Y K2 O2 98.21(17) . 2_557 ?
O00Y K2 O1 99.29(17) . . ?
O00Y K2 O1 99.29(17) 2_557 2_557 ?
O00Y K2 O1 80.71(17) . 2_557 ?
O00Y K2 O1 80.71(17) 2_557 . ?
O00Y K2 O3 84.54(18) 2_557 2_557 ?
O00Y K2 O3 95.46(18) 2_557 . ?
O00Y K2 O3 84.54(18) . . ?
O00Y K2 O3 95.46(18) . 2_557 ?
O00Y K2 O00Y 180.0 . 2_557 ?
U1 O4 U1 107.97(14) . 2_656 ?
C30 O4 U1 126.9(3) . 2_656 ?
C30 O4 U1 124.7(3) . . ?
C42 O005 K1 112.5(3) . . ?
C41 O005 K1 112.3(3) . . ?
C41 O005 C42 111.6(4) . . ?
C37 O006 K1 117.8(3) . . ?
C38 O006 K1 116.5(3) . . ?
C38 O006 C37 112.8(5) . . ?
C39 O007 K1 113.0(4) . . ?
C40 O007 K1 113.9(3) . . ?
C40 O007 C39 111.8(4) . . ?
C019 O008 K1 123.9(4) . . ?
C4BA O008 K1 111.0(4) . . ?
C4BA O008 C019 108.2(5) . . ?
C23 C28 U1 75.5(3) . . ?
C23 C28 C15 118.6(5) . . ?
C27 C28 U1 126.1(3) . . ?
C27 C28 C23 118.3(5) . . ?
C27 C28 C15 122.9(5) . . ?
C15 C28 U1 65.5(3) . . ?
C4 C5 C14 116.5(5) . . ?
C6 C5 C14 119.0(5) . . ?
C6 C5 C4 124.5(5) . . ?
C16 C21 U1 76.2(3) . . ?
C16 C21 C22 119.1(5) . . ?
C22 C21 U1 67.0(3) . . ?
C20 C21 U1 125.4(3) . . ?
C20 C21 C16 118.3(6) . . ?
C20 C21 C22 122.4(6) . . ?
C28 C23 U1 75.0(3) . . ?
C28 C23 C22 118.1(5) . . ?
C22 C23 U1 65.8(3) . . ?
C24 C23 U1 126.2(3) . . ?
C24 C23 C28 118.4(5) . . ?
C24 C23 C22 123.3(5) . . ?
C33 O2 K2 115.7(5) . . ?
C34 O2 K2 114.6(5) . . ?
C34 O2 C33 112.0(8) . . ?
C26 C27 C28 121.6(6) . . ?
C21 C16 U1 74.0(3) . . ?
C21 C16 C15 117.6(5) . . ?
C15 C16 U1 65.4(3) . . ?
C17 C16 U1 127.9(3) . . ?
C17 C16 C21 118.5(5) . . ?
C17 C16 C15 123.8(6) . . ?
C21 C22 U1 82.1(3) . . ?
C21 C22 C23 120.0(5) . . ?
C23 C22 U1 83.2(3) . . ?
C1 C14 C5 116.2(5) . . ?
C13 C14 C5 118.7(5) . . ?
C13 C14 C1 125.0(5) . . ?
C36 O1 K2 111.9(6) . . ?
C35 O1 K2 113.8(6) . . ?
C35 O1 C36 111.2(7) . . ?
C28 C15 U1 83.4(3) . . ?
C28 C15 C16 119.3(5) . . ?
C16 C15 U1 83.4(3) . . ?
C5 C4 U1 100.0(3) . . ?
C3 C4 U1 74.2(3) . . ?
C3 C4 C5 117.1(5) . . ?
C14 C1 U1 100.3(3) . . ?
C2 C1 U1 74.6(3) . . ?
C2 C1 C14 117.7(5) . . ?
C14 C13 C12 122.4(6) . . ?
C5 C6 C7 123.1(5) . . ?
C1 C2 U1 73.8(3) . . ?
C3 C2 U1 75.9(3) . . ?
C3 C2 C1 119.2(5) . . ?
C4 C3 U1 74.6(3) . . ?
C2 C3 U1 74.2(3) . . ?
C2 C3 C4 118.5(5) . . ?
C25 C26 C27 120.3(6) . . ?
C25 C24 C23 121.3(6) . . ?
C13 C12 C7 118.9(5) . . ?
C11 C12 C13 122.5(6) . . ?
C11 C12 C7 118.6(6) . . ?
C6 C7 C12 117.9(5) . . ?
C8 C7 C6 123.5(6) . . ?
C8 C7 C12 118.5(6) . . ?
C32 O3 K2 112.4(6) . . ?
C31 O3 K2 118.0(6) . . ?
C31 O3 C32 113.6(9) . . ?
C26 C25 C24 120.2(6) . . ?
O005 C42 C37 109.4(5) . 2_766 ?
C01K O00Y K2 124.2(5) . . ?
C01N O00Y K2 126.5(5) . . ?
C01N O00Y C01K 108.0(7) . . ?
O006 C37 C42 109.1(5) . 2_766 ?
O005 C41 C40 109.7(5) . . ?
O007 C39 C38 108.1(5) . . ?
C19 C20 C21 121.7(7) . . ?
C10 C11 C12 120.4(7) . . ?
O007 C40 C41 108.4(5) . . ?
C18 C17 C16 120.9(7) . . ?
O006 C38 C39 108.1(6) . . ?
C9 C8 C7 121.8(7) . . ?
C18 C19 C20 120.0(7) . . ?
O008 C019 C01B 104.5(5) . . ?
C19 C18 C17 120.6(7) . . ?
C019 C01B C01F 102.2(6) . . ?
C11 C10 C9 120.8(7) . . ?
C8 C9 C10 119.8(7) . . ?
C4BA C01F C01B 103.5(7) . . ?
O2 C33 C32 109.5(8) . . ?
O3 C32 C33 110.5(10) . . ?
O1 C36 C31 108.3(7) . 2_557 ?
O1 C35 C34 107.1(7) . . ?
O00Y C01K C01P 107.2(8) . . ?
O2 C34 C35 109.2(7) . . ?
O3 C31 C36 107.8(9) . 2_557 ?
O00Y C01N C01O 106.3(8) . . ?
C01P C01O C01N 101.4(8) . . ?
C01K C01P C01O 103.7(8) . . ?
C0AA C7AA O1AA 112(2) . . ?
C9AA C8AA C6AA 116(4) . . ?
C8AA C9AA C46 115(4) . . ?
O1AA C1BA C3AA 108(2) . . ?
C0AA C3AA C1BA 110(2) . . ?
C3AA C0AA C7AA 106(2) . . ?
C9AA C46 O6AA 95(3) . . ?
C46 O6AA C6AA 117(4) . . ?
C6BA C4AA C0BA 56.6(17) . . ?
C2AA C4AA C6BA 105(3) . . ?
C2AA C4AA C0BA 49.7(19) . . ?
C2AA C4AA O12 107(4) . . ?
O12 C4AA C6BA 42(3) . . ?
O12 C4AA C0BA 66(3) . . ?
C4AA C6BA C0BA 78(2) . . ?
O12 C6BA C4AA 58(4) . . ?
O12 C6BA C0BA 83(5) . . ?
C8AA C6AA O6AA 94(3) . . ?
C4AA C2AA C0BA 92(3) . . ?
C1BA O1AA C7AA 96(2) . . ?
C6BA C0BA C4AA 45.2(13) . . ?
C6BA C0BA O12 32(2) . . ?
C2AA C0BA C4AA 38.0(13) . . ?
C2AA C0BA C6BA 83(2) . . ?
C2AA C0BA O12 71(3) . . ?
O12 C0BA C4AA 37(2) . . ?
C5BA C3BA C2BA 81(3) . . ?
C3BA C2BA C5BA 45.6(18) . . ?
C3BA C2BA C7BA 101(3) . . ?
C7BA C2BA C5BA 57(2) . . ?
C3BA C5BA C2BA 53(2) . . ?
C3BA C5BA C7BA 105(3) . . ?
C7BA C5BA C2BA 52.6(19) . . ?
O22 C5BA C3BA 111(5) . . ?
O22 C5BA C2BA 105(4) . . ?
O22 C5BA C7BA 79(4) . . ?
C2BA C7BA C5BA 71(2) . . ?
C2BA C7BA O22 89(3) . . ?
C5BA C7BA O22 34.0(16) . . ?
O008 C4BA K1 46.7(3) . . ?
O008 C4BA C01F 107.9(7) . . ?
C01F C4BA K1 130.7(6) . . ?
C4AA O12 C0BA 77(4) . . ?
C6BA O12 C4AA 80(5) . . ?
C6BA O12 C0BA 65(4) . . ?
C5BA O22 C7BA 67(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
