# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
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data_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 2172188'
loop_
_audit_author_name
_audit_author_address
'Jesse Murillo'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT220_Complex_2           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.5 Ratio 
RESPONSE: Crystal contained small inverson twin which is responsible for
larger than expected Ueq(max)/Ueq(min) ratio
;
_vrf_PLAT971_Complex_2           
;
PROBLEM: Check Calcd Resid. Dens.  0.43Ang From U2              3.17 eA-3  
RESPONSE: Evidence of Merohedral twining present in crystal resulting in 
residual density found 
;
_vrf_PLAT972_Complex_2           
;
PROBLEM: Check Calcd Resid. Dens.  0.47Ang From I2             -2.81 eA-3  
RESPONSE: Evidence of Merohedral twining present in crystal resulting in 
residual density found
;
_vrf_PLAT987_Complex_2           
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Refinement preformed; non-zero Flack value determined to be from 
anomalous scattering from twin component 
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H72 I2 N12 O4 P4 U), 2(I)'
_chemical_formula_sum            'C48 H141 I6 N24 O8 P8 U2'
_chemical_formula_weight         2668.06
_chemical_absolute_configuration ?
_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'
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'
P P 0.1023 0.0942 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.823(2)
_cell_length_b                   26.037(2)
_cell_length_c                   16.7292(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.336(2)
_cell_angle_gamma                90
_cell_volume                     9673.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    5.443
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.7750.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5132
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.205
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                14617
_reflns_number_total             15499
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.222
_refine_diff_density_min         -2.399
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         15499
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.043
_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)+(0.0509P)²+70.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          
'Refined as a 2-component perfect inversion twin.,Twin'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H10A,H10B,H10C} of C10
 At 1.5 times of:
  {H2A,H2B,H2C} of C2, {H35A,H35B,H35C} of C35, {H39A,H39B,H39C} of C39,
  {H33A,H33B,H33C} of C33, {H31A,H31B,H31C} of C31, {H19A,H19B,H19C} of C19,
  {H4A,H4B,H4C} of C4, {H6A,H6B,H6C} of C6, {H27A,H27B,H27C} of C27, {H23A,H23B,
  H23C} of C23, {H20A,H20B,H20C} of C20, {H14A,H14B,H14C} of C14, {H24A,H24B,
  H24C} of C24, {H17A,H17B,H17C} of C17, {H48A,H48B,H48C} of C48, {H38A,H38B,
  H38C} of C38, {H7A,H7B,H7C} of C7, {H32A,H32B,H32C} of C32, {H15A,H15B,H15C}
  of C15, {H8A,H8B,H8C} of C8, {H22A,H22B,H22C} of C22, {H29A,H29B,H29C} of C29,
   {H34A,H34B,H34C} of C34, {H1A,H1B,H1C} of C1, {H36A,H36B,H36C} of C36, {H13A,
  H13B,H13C} of C13, {H9A,H9B,H9C} of C9, {H3A,H3B,H3C} of C3, {H11A,H11B,H11C}
  of C11, {H16A,H16B,H16C} of C16, {H47A,H47B,H47C} of C47, {H28A,H28B,H28C} of
  C28, {H25A,H25B,H25C} of C25, {H45A,H45B,H45C} of C45, {H5A,H5B,H5C} of C5,
  {H40A,H40B,H40C} of C40, {H26A,H26B,H26C} of C26, {H41A,H41B,H41C} of C41,
  {H46A,H46B,H46C} of C46, {H30A,H30B,H30C} of C30, {H43A,H43B,H43C} of C43,
  {H42A,H42B,H42C} of C42, {H44A,H44B,H44C} of C44, {H12A,H12B,H12C} of C12,
  {H21A,H21B,H21C} of C21, {H18A,H18B,H18C} of C18, {H37A,H37B,H37C} of C37
2. Uiso/Uaniso restraints and constraints
C4 \\sim N1 \\sim C3: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C10(H10A,H10B,
 H10C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C44(H44A,H44B,H44C), C30(H30A,
 H30B,H30C), C40(H40A,H40B,H40C), C5(H5A,H5B,H5C), C42(H42A,H42B,H42C),
 C18(H18A,H18B,H18C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C47(H47A,H47B,
 H47C), C38(H38A,H38B,H38C), C22(H22A,H22B,H22C), C11(H11A,H11B,H11C), C29(H29A,
 H29B,H29C), C36(H36A,H36B,H36C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C3(H3A,H3B,
 H3C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C34(H34A,H34B,H34C), C7(H7A,
 H7B,H7C), C32(H32A,H32B,H32C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C25(H25A,
 H25B,H25C), C28(H28A,H28B,H28C), C45(H45A,H45B,H45C), C27(H27A,H27B,H27C),
 C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C24(H24A,H24B,H24C), C17(H17A,H17B,
 H17C), C14(H14A,H14B,H14C), C48(H48A,H48B,H48C), C2(H2A,H2B,H2C), C6(H6A,H6B,
 H6C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C), C33(H33A,H33B,H33C), C31(H31A,
 H31B,H31C), C19(H19A,H19B,H19C), C4(H4A,H4B,H4C)
;
_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 0.24491(2) 0.35881(2) 0.36844(3) 0.01246(12) Uani 1 1 d . . . . .
U2 U 0.75844(2) 0.37838(2) 0.39695(3) 0.01006(11) Uani 1 1 d . . . . .
I3 I 0.69133(5) 0.37010(4) 0.54436(6) 0.0280(2) Uani 1 1 d . . . . .
I5 I 0.52057(5) 0.12506(4) 0.41218(7) 0.0307(2) Uani 1 1 d . . . . .
I6 I 0.49219(5) 0.38875(4) 0.90987(6) 0.0336(3) Uani 1 1 d . . . . .
I1 I 0.16754(5) 0.36153(4) 0.50439(7) 0.0367(3) Uani 1 1 d . . . . .
I4 I 0.82697(5) 0.38723(4) 0.25034(7) 0.0345(3) Uani 1 1 d . . . . .
I2 I 0.32905(5) 0.36554(5) 0.23796(7) 0.0379(3) Uani 1 1 d . . . . .
P2 P 0.32659(15) 0.23107(14) 0.4135(2) 0.0167(8) Uani 1 1 d . . . . .
P8 P 0.62129(15) 0.32903(14) 0.2355(2) 0.0144(7) Uani 1 1 d . . . . .
P6 P 0.90672(14) 0.42905(14) 0.5285(2) 0.0154(7) Uani 1 1 d . . . . .
P5 P 0.80246(16) 0.23746(13) 0.4398(2) 0.0157(7) Uani 1 1 d . . . . .
P4 P 0.18538(16) 0.48415(13) 0.2570(2) 0.0171(7) Uani 1 1 d . . . . .
P7 P 0.68664(15) 0.50975(13) 0.3814(2) 0.0144(7) Uani 1 1 d . . . . .
P1 P 0.10445(15) 0.29219(14) 0.2380(2) 0.0171(8) Uani 1 1 d . . . . .
P3 P 0.37420(15) 0.42533(14) 0.5244(2) 0.0173(8) Uani 1 1 d . . . . .
N11 N 0.1462(5) 0.4693(5) 0.1653(7) 0.023(3) Uani 1 1 d . . . . .
N17 N 0.9297(5) 0.4665(5) 0.4652(8) 0.027(3) Uani 1 1 d . . . . .
N21 N 0.6217(5) 0.4970(5) 0.4018(8) 0.019(3) Uani 1 1 d . . . . .
O8 O 0.6705(4) 0.3521(4) 0.3004(5) 0.017(2) Uani 1 1 d . . . . .
O1 O 0.1617(4) 0.3182(3) 0.2819(5) 0.019(2) Uani 1 1 d . . . . .
O2 O 0.2821(4) 0.2750(4) 0.4027(6) 0.020(2) Uani 1 1 d . . . . .
N12 N 0.2449(5) 0.5173(4) 0.2497(7) 0.021(3) Uani 1 1 d . . . . .
N5 N 0.3444(5) 0.2159(4) 0.5102(7) 0.021(3) Uani 1 1 d . . . . .
N13 N 0.8543(5) 0.2405(4) 0.5247(7) 0.017(2) Uani 1 1 d . . . . .
N23 N 0.6495(5) 0.2965(4) 0.1696(6) 0.020(3) Uani 1 1 d . . . . .
O5 O 0.7780(4) 0.2900(3) 0.4163(5) 0.019(2) Uani 1 1 d . . . . .
N6 N 0.3912(5) 0.2437(5) 0.3921(7) 0.021(3) Uani 1 1 d . . . . .
N15 N 0.8339(6) 0.2128(4) 0.3724(7) 0.022(3) Uani 1 1 d . . . . .
N4 N 0.2963(5) 0.1837(5) 0.3567(7) 0.022(3) Uani 1 1 d . . . . .
O6 O 0.8488(4) 0.4026(4) 0.4906(5) 0.021(2) Uani 1 1 d . . . . .
N20 N 0.6699(5) 0.5318(4) 0.2870(7) 0.019(3) Uani 1 1 d . . . . .
N19 N 0.7189(5) 0.5533(5) 0.4488(7) 0.023(3) Uani 1 1 d . . . . .
C37 C 0.6922(7) 0.6034(6) 0.4487(11) 0.033(4) Uani 1 1 d . . . . .
H37A H 0.655440 0.605188 0.404905 0.050 Uiso 1 1 calc R U . . .
H37B H 0.720771 0.629568 0.439251 0.050 Uiso 1 1 calc R U . . .
H37C H 0.682345 0.609559 0.501854 0.050 Uiso 1 1 calc R U . . .
N24 N 0.5819(5) 0.2903(4) 0.2794(7) 0.019(3) Uani 1 1 d . . . . .
N2 N 0.1122(5) 0.2751(5) 0.1477(8) 0.030(3) Uani 1 1 d . . . . .
N22 N 0.5785(5) 0.3732(4) 0.1842(7) 0.019(3) Uani 1 1 d . . . . .
N8 N 0.4363(6) 0.4205(6) 0.4947(8) 0.034(3) Uani 1 1 d . . . . .
N14 N 0.7480(5) 0.2002(4) 0.4506(7) 0.018(2) Uani 1 1 d . . . . .
N3 N 0.0429(6) 0.3265(6) 0.2221(8) 0.035(3) Uani 1 1 d . . . . .
N18 N 0.9603(5) 0.3868(5) 0.5598(8) 0.027(3) Uani 1 1 d . . . . .
N10 N 0.1409(5) 0.5203(4) 0.2963(8) 0.026(3) Uani 1 1 d . . . . .
N16 N 0.8966(5) 0.4646(5) 0.6045(7) 0.024(3) Uani 1 1 d . . . . .
O3 O 0.3226(4) 0.4011(4) 0.4648(6) 0.021(2) Uani 1 1 d . . . . .
N7 N 0.3812(6) 0.3966(5) 0.6142(7) 0.031(3) Uani 1 1 d . . . . .
O7 O 0.7294(4) 0.4660(4) 0.3853(6) 0.021(2) Uani 1 1 d . . . . .
C21 C 0.2996(7) 0.5167(6) 0.3128(11) 0.036(4) Uani 1 1 d . . . . .
H21A H 0.300451 0.546567 0.348704 0.054 Uiso 1 1 calc R U . . .
H21B H 0.334241 0.517994 0.287495 0.054 Uiso 1 1 calc R U . . .
H21C H 0.301358 0.485157 0.345219 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6172(7) 0.5622(7) 0.2515(10) 0.039(4) Uani 1 1 d . . . . .
H41A H 0.593641 0.567967 0.292721 0.058 Uiso 1 1 calc R U . . .
H41B H 0.592552 0.543866 0.204390 0.058 Uiso 1 1 calc R U . . .
H41C H 0.629838 0.595308 0.233178 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2988(6) 0.2192(6) 0.5607(9) 0.023(3) Uani 1 1 d . . . . .
H10A H 0.264464 0.239740 0.531620 0.027 Uiso 1 1 calc R U . . .
H10B H 0.316793 0.235345 0.613499 0.027 Uiso 1 1 calc R U . . .
H10C H 0.284943 0.184537 0.570159 0.027 Uiso 1 1 calc R U . . .
N9 N 0.3600(6) 0.4856(5) 0.5318(8) 0.034(3) Uani 1 1 d . . . . .
C43 C 0.6988(7) 0.2624(6) 0.1979(10) 0.033(4) Uani 1 1 d . . . . .
H43A H 0.714859 0.267562 0.256954 0.050 Uiso 1 1 calc R U . . .
H43B H 0.730390 0.269422 0.168473 0.050 Uiso 1 1 calc R U . . .
H43C H 0.684967 0.226882 0.187817 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5137(6) 0.3755(6) 0.1694(10) 0.028(4) Uani 1 1 d . . . . .
H46A H 0.496097 0.370409 0.110730 0.042 Uiso 1 1 calc R U . . .
H46B H 0.501604 0.409185 0.186323 0.042 Uiso 1 1 calc R U . . .
H46C H 0.499402 0.348557 0.201074 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6194(7) 0.2900(6) 0.0818(9) 0.027(3) Uani 1 1 d . . . . .
H44A H 0.612895 0.253358 0.069481 0.041 Uiso 1 1 calc R U . . .
H44B H 0.644897 0.304454 0.047581 0.041 Uiso 1 1 calc R U . . .
H44C H 0.580573 0.307850 0.070140 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8431(8) 0.2706(6) 0.5929(9) 0.032(4) Uani 1 1 d . . . . .
H30A H 0.811613 0.296048 0.572095 0.048 Uiso 1 1 calc R U . . .
H30B H 0.880167 0.288223 0.620519 0.048 Uiso 1 1 calc R U . . .
H30C H 0.829897 0.247810 0.631934 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5786(7) 0.4649(7) 0.3470(10) 0.036(4) Uani 1 1 d . . . . .
H40A H 0.541417 0.484341 0.326285 0.055 Uiso 1 1 calc R U . . .
H40B H 0.569779 0.434540 0.376753 0.055 Uiso 1 1 calc R U . . .
H40C H 0.595402 0.454143 0.300773 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0346(7) 0.3684(6) 0.1629(12) 0.038(5) Uani 1 1 d . . . . .
H5A H -0.005489 0.383364 0.157496 0.057 Uiso 1 1 calc R U . . .
H5B H 0.038501 0.355247 0.109485 0.057 Uiso 1 1 calc R U . . .
H5C H 0.065301 0.394778 0.181949 0.057 Uiso 1 1 calc R U . . .
C42 C 0.7136(7) 0.5282(6) 0.2351(9) 0.025(3) Uani 1 1 d . . . . .
H42A H 0.730668 0.562237 0.229796 0.038 Uiso 1 1 calc R U . . .
H42B H 0.693405 0.515463 0.180593 0.038 Uiso 1 1 calc R U . . .
H42C H 0.745958 0.504489 0.260316 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4409(7) 0.4386(8) 0.4147(11) 0.044(5) Uani 1 1 d . . . . .
H18A H 0.400918 0.438133 0.377243 0.066 Uiso 1 1 calc R U . . .
H18B H 0.468125 0.416211 0.393150 0.066 Uiso 1 1 calc R U . . .
H18C H 0.456620 0.473763 0.419436 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4307(7) 0.2834(7) 0.4376(9) 0.034(4) Uani 1 1 d . . . . .
H12A H 0.427263 0.314689 0.404395 0.052 Uiso 1 1 calc R U . . .
H12B H 0.472430 0.271230 0.449930 0.052 Uiso 1 1 calc R U . . .
H12C H 0.418714 0.290760 0.489085 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7591(7) 0.1509(6) 0.4954(10) 0.032(4) Uani 1 1 d . . . . .
H26A H 0.759621 0.122947 0.456334 0.048 Uiso 1 1 calc R U . . .
H26B H 0.727122 0.144704 0.524485 0.048 Uiso 1 1 calc R U . . .
H26C H 0.798083 0.152344 0.535151 0.048 Uiso 1 1 calc R U . . .
C47 C 0.5491(7) 0.2458(5) 0.2373(9) 0.028(4) Uani 1 1 d . . . . .
H47A H 0.506441 0.254580 0.217909 0.043 Uiso 1 1 calc R U . . .
H47B H 0.553254 0.216815 0.275472 0.043 Uiso 1 1 calc R U . . .
H47C H 0.565793 0.236408 0.190288 0.043 Uiso 1 1 calc R U . . .
C38 C 0.7631(7) 0.5410(6) 0.5228(10) 0.032(4) Uani 1 1 d . . . . .
H38A H 0.743396 0.538647 0.568932 0.049 Uiso 1 1 calc R U . . .
H38B H 0.793898 0.567922 0.534025 0.049 Uiso 1 1 calc R U . . .
H38C H 0.782022 0.508007 0.515912 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2399(8) 0.5608(6) 0.1946(10) 0.041(4) Uani 1 1 d . . . . .
H22A H 0.203423 0.557324 0.150607 0.061 Uiso 1 1 calc R U . . .
H22B H 0.275247 0.562049 0.170702 0.061 Uiso 1 1 calc R U . . .
H22C H 0.237650 0.592579 0.225220 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4037(7) 0.2313(6) 0.3129(9) 0.032(4) Uani 1 1 d . . . . .
H11A H 0.372079 0.208607 0.282274 0.047 Uiso 1 1 calc R U . . .
H11B H 0.442746 0.213876 0.321354 0.047 Uiso 1 1 calc R U . . .
H11C H 0.404735 0.262941 0.281581 0.047 Uiso 1 1 calc R U . . .
C29 C 0.9035(6) 0.2032(6) 0.5474(9) 0.028(3) Uani 1 1 d . . . . .
H29A H 0.889969 0.173811 0.575072 0.042 Uiso 1 1 calc R U . . .
H29B H 0.938020 0.219473 0.584565 0.042 Uiso 1 1 calc R U . . .
H29C H 0.915410 0.191365 0.497849 0.042 Uiso 1 1 calc R U . . .
C36 C 0.9972(9) 0.3839(7) 0.6403(13) 0.054(6) Uani 1 1 d . . . . .
H36A H 0.999164 0.348283 0.659423 0.081 Uiso 1 1 calc R U . . .
H36B H 0.980241 0.405598 0.677184 0.081 Uiso 1 1 calc R U . . .
H36C H 1.037851 0.395955 0.639841 0.081 Uiso 1 1 calc R U . . .
C9 C 0.3972(6) 0.1862(6) 0.5491(9) 0.026(3) Uani 1 1 d . . . . .
H9A H 0.384792 0.151865 0.562474 0.040 Uiso 1 1 calc R U . . .
H9B H 0.418357 0.203523 0.599525 0.040 Uiso 1 1 calc R U . . .
H9C H 0.424198 0.183242 0.511394 0.040 Uiso 1 1 calc R U . . .
C1 C 0.1647(10) 0.2799(8) 0.1196(12) 0.060(6) Uani 1 1 d . . . . .
H1A H 0.156258 0.299236 0.068019 0.090 Uiso 1 1 calc R U . . .
H1B H 0.179815 0.245663 0.110369 0.090 Uiso 1 1 calc R U . . .
H1C H 0.195176 0.298097 0.160757 0.090 Uiso 1 1 calc R U . . .
C3 C 0.1226(9) 0.2272(8) 0.3655(12) 0.064(7) Uani 1 1 d . U . . .
H3A H 0.154310 0.203569 0.357890 0.096 Uiso 1 1 calc R U . . .
H3B H 0.095501 0.209299 0.393946 0.096 Uiso 1 1 calc R U . . .
H3C H 0.140835 0.256659 0.398410 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3010(8) 0.5028(7) 0.5406(12) 0.046(5) Uani 1 1 d . . . . .
H16A H 0.304973 0.519019 0.594462 0.069 Uiso 1 1 calc R U . . .
H16B H 0.273831 0.473289 0.535915 0.069 Uiso 1 1 calc R U . . .
H16C H 0.284586 0.527745 0.497304 0.069 Uiso 1 1 calc R U . . .
N1 N 0.0907(8) 0.2439(7) 0.2906(10) 0.074(6) Uani 1 1 d . U . . .
C13 C 0.3710(9) 0.3433(7) 0.6208(11) 0.048(5) Uani 1 1 d . . . . .
H13A H 0.409627 0.325675 0.640244 0.072 Uiso 1 1 calc R U . . .
H13B H 0.350735 0.329666 0.566932 0.072 Uiso 1 1 calc R U . . .
H13C H 0.345617 0.337584 0.659942 0.072 Uiso 1 1 calc R U . . .
C34 C 0.8611(8) 0.4456(8) 0.6618(10) 0.040(4) Uani 1 1 d . . . . .
H34A H 0.888433 0.434259 0.712881 0.060 Uiso 1 1 calc R U . . .
H34B H 0.836089 0.416590 0.636687 0.060 Uiso 1 1 calc R U . . .
H34C H 0.835247 0.473165 0.673791 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3243(8) 0.1325(6) 0.3645(11) 0.033(4) Uani 1 1 d . . . . .
H7A H 0.346680 0.127978 0.321491 0.049 Uiso 1 1 calc R U . . .
H7B H 0.293022 0.106121 0.358643 0.049 Uiso 1 1 calc R U . . .
H7C H 0.352038 0.129331 0.418550 0.049 Uiso 1 1 calc R U . . .
C32 C 0.9856(7) 0.4615(6) 0.4392(9) 0.030(4) Uani 1 1 d . . . . .
H32A H 1.013743 0.440317 0.478773 0.044 Uiso 1 1 calc R U . . .
H32B H 1.003149 0.495649 0.436235 0.044 Uiso 1 1 calc R U . . .
H32C H 0.977785 0.445304 0.384921 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4062(10) 0.5270(8) 0.5504(14) 0.065(6) Uani 1 1 d . . . . .
H15A H 0.388971 0.559189 0.524986 0.098 Uiso 1 1 calc R U . . .
H15B H 0.440949 0.517448 0.528319 0.098 Uiso 1 1 calc R U . . .
H15C H 0.419193 0.531592 0.609973 0.098 Uiso 1 1 calc R U . . .
C8 C 0.2534(9) 0.1910(7) 0.2769(11) 0.055(6) Uani 1 1 d . . . . .
H8A H 0.242987 0.227525 0.269326 0.083 Uiso 1 1 calc R U . . .
H8B H 0.216819 0.171038 0.275759 0.083 Uiso 1 1 calc R U . . .
H8C H 0.271795 0.179471 0.232621 0.083 Uiso 1 1 calc R U . . .
C25 C 0.6875(7) 0.2042(6) 0.3975(10) 0.032(4) Uani 1 1 d . . . . .
H25A H 0.678999 0.240086 0.381582 0.048 Uiso 1 1 calc R U . . .
H25B H 0.657932 0.191806 0.427132 0.048 Uiso 1 1 calc R U . . .
H25C H 0.685185 0.183221 0.348166 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8831(8) 0.2397(6) 0.3480(11) 0.040(4) Uani 1 1 d . . . . .
H28A H 0.869419 0.252021 0.291418 0.060 Uiso 1 1 calc R U . . .
H28B H 0.917064 0.216103 0.351419 0.060 Uiso 1 1 calc R U . . .
H28C H 0.895838 0.268911 0.384762 0.060 Uiso 1 1 calc R U . . .
C45 C 0.6038(7) 0.4138(6) 0.1419(9) 0.030(4) Uani 1 1 d . . . . .
H45A H 0.647583 0.414796 0.162529 0.044 Uiso 1 1 calc R U . . .
H45B H 0.586521 0.446950 0.152046 0.044 Uiso 1 1 calc R U . . .
H45C H 0.594160 0.406798 0.082735 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8130(8) 0.1677(7) 0.3218(11) 0.038(4) Uani 1 1 d . . . . .
H27A H 0.779294 0.151922 0.339801 0.057 Uiso 1 1 calc R U . . .
H27B H 0.845999 0.142915 0.327422 0.057 Uiso 1 1 calc R U . . .
H27C H 0.799773 0.178156 0.264119 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1662(9) 0.5569(8) 0.3567(14) 0.063(6) Uani 1 1 d . . . . .
H23A H 0.136495 0.566500 0.387983 0.095 Uiso 1 1 calc R U . . .
H23B H 0.178003 0.587509 0.330011 0.095 Uiso 1 1 calc R U . . .
H23C H 0.201791 0.542237 0.393971 0.095 Uiso 1 1 calc R U . . .
C35 C 0.9674(7) 0.3456(6) 0.5047(12) 0.040(4) Uani 1 1 d . . . . .
H35A H 1.009639 0.343714 0.501121 0.060 Uiso 1 1 calc R U . . .
H35B H 0.941889 0.352275 0.450053 0.060 Uiso 1 1 calc R U . . .
H35C H 0.955626 0.313015 0.525683 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0851(8) 0.4952(7) 0.3123(12) 0.044(5) Uani 1 1 d . . . . .
H24A H 0.094740 0.478858 0.366527 0.066 Uiso 1 1 calc R U . . .
H24B H 0.070476 0.469147 0.270093 0.066 Uiso 1 1 calc R U . . .
H24C H 0.053855 0.521238 0.310594 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4932(7) 0.4033(9) 0.5444(12) 0.059(6) Uani 1 1 d . . . . .
H17A H 0.519539 0.432982 0.561253 0.088 Uiso 1 1 calc R U . . .
H17B H 0.512156 0.379646 0.512411 0.088 Uiso 1 1 calc R U . . .
H17C H 0.486453 0.385647 0.593203 0.088 Uiso 1 1 calc R U . . .
C14 C 0.4138(9) 0.4222(9) 0.6889(10) 0.060(6) Uani 1 1 d . . . . .
H14A H 0.394343 0.414472 0.734012 0.090 Uiso 1 1 calc R U . . .
H14B H 0.413491 0.459356 0.679830 0.090 Uiso 1 1 calc R U . . .
H14C H 0.455492 0.409836 0.703155 0.090 Uiso 1 1 calc R U . . .
C48 C 0.5638(6) 0.3046(6) 0.3552(8) 0.023(3) Uani 1 1 d . . . . .
H48A H 0.586370 0.335066 0.379201 0.035 Uiso 1 1 calc R U . . .
H48B H 0.572487 0.276091 0.394485 0.035 Uiso 1 1 calc R U . . .
H48C H 0.520605 0.312111 0.342595 0.035 Uiso 1 1 calc R U . . .
C2 C 0.0638(9) 0.2540(10) 0.0848(16) 0.089(10) Uani 1 1 d . . . . .
H2A H 0.072025 0.217721 0.076196 0.133 Uiso 1 1 calc R U . . .
H2B H 0.060973 0.272956 0.033405 0.133 Uiso 1 1 calc R U . . .
H2C H 0.025782 0.257063 0.102061 0.133 Uiso 1 1 calc R U . . .
C6 C 0.0165(11) 0.3339(13) 0.2921(15) 0.097(9) Uani 1 1 d . U . . .
H6A H 0.038043 0.361408 0.326959 0.146 Uiso 1 1 calc R U . . .
H6B H 0.019535 0.302032 0.323874 0.146 Uiso 1 1 calc R U . . .
H6C H -0.025967 0.343464 0.272892 0.146 Uiso 1 1 calc R U . . .
C20 C 0.0995(7) 0.5021(7) 0.1150(11) 0.040(4) Uani 1 1 d . . . . .
H20A H 0.088394 0.529191 0.149463 0.061 Uiso 1 1 calc R U . . .
H20B H 0.063938 0.481265 0.091437 0.061 Uiso 1 1 calc R U . . .
H20C H 0.114915 0.517709 0.070676 0.061 Uiso 1 1 calc R U . . .
C39 C 0.6091(6) 0.5017(5) 0.4826(9) 0.022(3) Uani 1 1 d . . . . .
H39A H 0.610507 0.467592 0.507935 0.033 Uiso 1 1 calc R U . . .
H39B H 0.569042 0.516608 0.477529 0.033 Uiso 1 1 calc R U . . .
H39C H 0.639384 0.523904 0.517065 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9323(7) 0.5104(6) 0.6334(11) 0.038(4) Uani 1 1 d . . . . .
H33A H 0.905631 0.537935 0.643489 0.057 Uiso 1 1 calc R U . . .
H33B H 0.953394 0.521495 0.591615 0.057 Uiso 1 1 calc R U . . .
H33C H 0.961733 0.502395 0.684487 0.057 Uiso 1 1 calc R U . . .
C31 C 0.8875(8) 0.5021(7) 0.4129(11) 0.041(4) Uani 1 1 d . . . . .
H31A H 0.848046 0.499694 0.426417 0.062 Uiso 1 1 calc R U . . .
H31B H 0.883626 0.492985 0.355084 0.062 Uiso 1 1 calc R U . . .
H31C H 0.902767 0.537279 0.422367 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1718(8) 0.4321(7) 0.1184(10) 0.042(4) Uani 1 1 d . . . . .
H19A H 0.197301 0.449793 0.087394 0.063 Uiso 1 1 calc R U . . .
H19B H 0.139211 0.414121 0.080158 0.063 Uiso 1 1 calc R U . . .
H19C H 0.196008 0.407183 0.155908 0.063 Uiso 1 1 calc R U . . .
C4 C 0.0424(16) 0.2035(13) 0.256(2) 0.173(17) Uani 1 1 d . U . . .
H4A H 0.006737 0.209685 0.278062 0.259 Uiso 1 1 calc R U . . .
H4B H 0.058290 0.169149 0.272211 0.259 Uiso 1 1 calc R U . . .
H4C H 0.031307 0.205994 0.196048 0.259 Uiso 1 1 calc R U . . .
O4 O 0.2066(4) 0.4370(3) 0.3065(6) 0.021(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 I1 3.1857(12) . ?
U1 I2 3.2275(12) . ?
U1 O1 2.356(9) . ?
U1 O2 2.364(9) . ?
U1 O3 2.374(9) . ?
U1 O4 2.358(9) . ?
U2 I3 3.1963(11) . ?
U2 I4 3.2070(12) . ?
U2 O8 2.370(8) . ?
U2 O5 2.352(9) . ?
U2 O6 2.369(8) . ?
U2 O7 2.370(9) . ?
P2 O2 1.511(9) . ?
P2 N5 1.622(11) . ?
P2 N6 1.629(12) . ?
P2 N4 1.613(12) . ?
P8 O8 1.495(9) . ?
P8 N23 1.635(12) . ?
P8 N24 1.634(11) . ?
P8 N22 1.621(11) . ?
P6 N17 1.614(13) . ?
P6 O6 1.496(9) . ?
P6 N18 1.638(12) . ?
P6 N16 1.632(12) . ?
P5 N13 1.627(11) . ?
P5 O5 1.496(9) . ?
P5 N15 1.603(12) . ?
P5 N14 1.620(11) . ?
P4 N11 1.633(12) . ?
P4 N12 1.637(12) . ?
P4 N10 1.630(12) . ?
P4 O4 1.498(9) . ?
P7 N21 1.630(11) . ?
P7 N20 1.641(11) . ?
P7 N19 1.649(12) . ?
P7 O7 1.493(10) . ?
P1 O1 1.504(9) . ?
P1 N2 1.622(13) . ?
P1 N3 1.633(12) . ?
P1 N1 1.608(15) . ?
P3 N8 1.612(13) . ?
P3 O3 1.496(9) . ?
P3 N7 1.652(12) . ?
P3 N9 1.614(14) . ?
N11 C20 1.470(18) . ?
N11 C19 1.451(19) . ?
N17 C32 1.446(18) . ?
N17 C31 1.47(2) . ?
N21 C40 1.446(18) . ?
N21 C39 1.450(18) . ?
N12 C21 1.437(19) . ?
N12 C22 1.449(18) . ?
N5 C10 1.487(17) . ?
N5 C9 1.454(16) . ?
N13 C30 1.455(18) . ?
N13 C29 1.467(17) . ?
N23 C43 1.426(18) . ?
N23 C44 1.481(18) . ?
N6 C12 1.46(2) . ?
N6 C11 1.455(18) . ?
N15 C28 1.459(19) . ?
N15 C27 1.461(19) . ?
N4 C7 1.472(19) . ?
N4 C8 1.474(19) . ?
N20 C41 1.446(18) . ?
N20 C42 1.470(17) . ?
N19 C37 1.439(18) . ?
N19 C38 1.441(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N24 C47 1.466(17) . ?
N24 C48 1.470(17) . ?
N2 C1 1.39(2) . ?
N2 C2 1.45(2) . ?
N22 C46 1.443(17) . ?
N22 C45 1.462(18) . ?
N8 C18 1.45(2) . ?
N8 C17 1.44(2) . ?
N14 C26 1.478(17) . ?
N14 C25 1.462(18) . ?
N3 C5 1.46(2) . ?
N3 C6 1.45(2) . ?
N18 C36 1.42(2) . ?
N18 C35 1.45(2) . ?
N10 C23 1.41(2) . ?
N10 C24 1.51(2) . ?
N16 C34 1.48(2) . ?
N16 C33 1.462(19) . ?
N7 C13 1.42(2) . ?
N7 C14 1.46(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N9 C16 1.46(2) . ?
N9 C15 1.49(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N1 1.37(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 C4 1.53(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 U1 I2 174.81(3) . . ?
O1 U1 I1 87.0(2) . . ?
O1 U1 I2 97.5(2) . . ?
O1 U1 O2 85.9(3) . . ?
O1 U1 O3 174.4(3) . . ?
O1 U1 O4 87.3(3) . . ?
O2 U1 I1 94.3(2) . . ?
O2 U1 I2 88.7(2) . . ?
O2 U1 O3 95.4(3) . . ?
O3 U1 I1 87.4(2) . . ?
O3 U1 I2 88.1(2) . . ?
O4 U1 I1 94.8(2) . . ?
O4 U1 I2 82.8(2) . . ?
O4 U1 O2 168.3(3) . . ?
O4 U1 O3 92.3(3) . . ?
I3 U2 I4 179.40(3) . . ?
O8 U2 I3 91.4(2) . . ?
O8 U2 I4 89.2(2) . . ?
O8 U2 O7 92.6(3) . . ?
O5 U2 I3 86.4(2) . . ?
O5 U2 I4 93.7(2) . . ?
O5 U2 O8 85.1(3) . . ?
O5 U2 O6 93.5(3) . . ?
O5 U2 O7 173.3(3) . . ?
O6 U2 I3 90.4(2) . . ?
O6 U2 I4 89.0(2) . . ?
O6 U2 O8 177.6(3) . . ?
O6 U2 O7 89.0(3) . . ?
O7 U2 I3 87.3(2) . . ?
O7 U2 I4 92.5(2) . . ?
O2 P2 N5 108.1(6) . . ?
O2 P2 N6 116.0(6) . . ?
O2 P2 N4 108.9(6) . . ?
N5 P2 N6 103.7(6) . . ?
N4 P2 N5 112.1(6) . . ?
N4 P2 N6 108.1(6) . . ?
O8 P8 N23 110.5(6) . . ?
O8 P8 N24 108.7(6) . . ?
O8 P8 N22 111.1(6) . . ?
N24 P8 N23 109.0(6) . . ?
N22 P8 N23 107.1(6) . . ?
N22 P8 N24 110.5(6) . . ?
N17 P6 N18 106.5(7) . . ?
N17 P6 N16 107.1(7) . . ?
O6 P6 N17 112.9(6) . . ?
O6 P6 N18 110.4(6) . . ?
O6 P6 N16 108.7(6) . . ?
N16 P6 N18 111.2(7) . . ?
O5 P5 N13 109.7(5) . . ?
O5 P5 N15 112.5(6) . . ?
O5 P5 N14 109.1(6) . . ?
N15 P5 N13 106.3(6) . . ?
N15 P5 N14 108.6(6) . . ?
N14 P5 N13 110.7(6) . . ?
N11 P4 N12 109.8(6) . . ?
N10 P4 N11 105.0(6) . . ?
N10 P4 N12 109.3(6) . . ?
O4 P4 N11 111.3(6) . . ?
O4 P4 N12 107.8(6) . . ?
O4 P4 N10 113.7(6) . . ?
N21 P7 N20 104.6(6) . . ?
N21 P7 N19 106.3(6) . . ?
N20 P7 N19 112.7(6) . . ?
O7 P7 N21 116.9(6) . . ?
O7 P7 N20 108.4(6) . . ?
O7 P7 N19 108.1(6) . . ?
O1 P1 N2 108.1(6) . . ?
O1 P1 N3 116.8(6) . . ?
O1 P1 N1 110.0(6) . . ?
N2 P1 N3 105.8(6) . . ?
N1 P1 N2 111.8(9) . . ?
N1 P1 N3 104.3(9) . . ?
N8 P3 N7 109.7(7) . . ?
N8 P3 N9 107.8(7) . . ?
O3 P3 N8 112.0(6) . . ?
O3 P3 N7 108.1(6) . . ?
O3 P3 N9 108.7(6) . . ?
N9 P3 N7 110.5(7) . . ?
C20 N11 P4 124.6(11) . . ?
C19 N11 P4 117.7(10) . . ?
C19 N11 C20 114.1(13) . . ?
C32 N17 P6 125.9(11) . . ?
C32 N17 C31 112.3(13) . . ?
C31 N17 P6 120.3(11) . . ?
C40 N21 P7 120.2(10) . . ?
C40 N21 C39 112.8(12) . . ?
C39 N21 P7 124.3(10) . . ?
P8 O8 U2 170.8(6) . . ?
P1 O1 U1 171.2(6) . . ?
P2 O2 U1 157.1(6) . . ?
C21 N12 P4 122.3(10) . . ?
C21 N12 C22 113.8(12) . . ?
C22 N12 P4 121.0(10) . . ?
C10 N5 P2 120.3(9) . . ?
C9 N5 P2 124.5(10) . . ?
C9 N5 C10 113.2(11) . . ?
C30 N13 P5 119.1(10) . . ?
C30 N13 C29 114.6(12) . . ?
C29 N13 P5 123.6(10) . . ?
C43 N23 P8 120.1(9) . . ?
C43 N23 C44 114.0(12) . . ?
C44 N23 P8 124.3(10) . . ?
P5 O5 U2 168.1(6) . . ?
C12 N6 P2 120.5(10) . . ?
C11 N6 P2 122.3(10) . . ?
C11 N6 C12 113.9(12) . . ?
C28 N15 P5 120.2(10) . . ?
C28 N15 C27 113.1(12) . . ?
C27 N15 P5 126.2(10) . . ?
C7 N4 P2 121.4(10) . . ?
C7 N4 C8 112.5(12) . . ?
C8 N4 P2 122.6(11) . . ?
P6 O6 U2 162.3(6) . . ?
C41 N20 P7 125.1(10) . . ?
C41 N20 C42 113.9(12) . . ?
C42 N20 P7 120.4(9) . . ?
C37 N19 P7 120.0(10) . . ?
C37 N19 C38 114.5(12) . . ?
C38 N19 P7 123.3(10) . . ?
N19 C37 H37A 109.5 . . ?
N19 C37 H37B 109.5 . . ?
N19 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C47 N24 P8 123.0(10) . . ?
C47 N24 C48 113.6(11) . . ?
C48 N24 P8 121.6(9) . . ?
C1 N2 P1 125.2(11) . . ?
C1 N2 C2 111.1(16) . . ?
C2 N2 P1 123.6(14) . . ?
C46 N22 P8 126.1(10) . . ?
C46 N22 C45 113.0(12) . . ?
C45 N22 P8 120.8(10) . . ?
C18 N8 P3 121.0(11) . . ?
C17 N8 P3 125.9(12) . . ?
C17 N8 C18 112.8(13) . . ?
C26 N14 P5 122.0(10) . . ?
C25 N14 P5 122.0(10) . . ?
C25 N14 C26 113.4(12) . . ?
C5 N3 P1 119.5(11) . . ?
C6 N3 P1 116.4(13) . . ?
C6 N3 C5 115.8(16) . . ?
C36 N18 P6 125.2(12) . . ?
C36 N18 C35 115.9(13) . . ?
C35 N18 P6 118.6(11) . . ?
C23 N10 P4 119.2(12) . . ?
C23 N10 C24 112.9(14) . . ?
C24 N10 P4 116.8(10) . . ?
C34 N16 P6 120.9(11) . . ?
C33 N16 P6 123.5(10) . . ?
C33 N16 C34 114.0(13) . . ?
P3 O3 U1 176.5(6) . . ?
C13 N7 P3 122.1(11) . . ?
C13 N7 C14 116.1(14) . . ?
C14 N7 P3 119.7(12) . . ?
P7 O7 U2 155.0(6) . . ?
N12 C21 H21A 109.5 . . ?
N12 C21 H21B 109.5 . . ?
N12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N20 C41 H41A 109.5 . . ?
N20 C41 H41B 109.5 . . ?
N20 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 N9 P3 120.8(12) . . ?
C16 N9 C15 112.5(15) . . ?
C15 N9 P3 125.1(13) . . ?
N23 C43 H43A 109.5 . . ?
N23 C43 H43B 109.5 . . ?
N23 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N22 C46 H46A 109.5 . . ?
N22 C46 H46B 109.5 . . ?
N22 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N23 C44 H44A 109.5 . . ?
N23 C44 H44B 109.5 . . ?
N23 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N13 C30 H30A 109.5 . . ?
N13 C30 H30B 109.5 . . ?
N13 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N21 C40 H40A 109.5 . . ?
N21 C40 H40B 109.5 . . ?
N21 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N20 C42 H42A 109.5 . . ?
N20 C42 H42B 109.5 . . ?
N20 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N14 C26 H26A 109.5 . . ?
N14 C26 H26B 109.5 . . ?
N14 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N24 C47 H47A 109.5 . . ?
N24 C47 H47B 109.5 . . ?
N24 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N19 C38 H38A 109.5 . . ?
N19 C38 H38B 109.5 . . ?
N19 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N13 C29 H29A 109.5 . . ?
N13 C29 H29B 109.5 . . ?
N13 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N18 C36 H36A 109.5 . . ?
N18 C36 H36B 109.5 . . ?
N18 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
N9 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
N9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 N1 P1 128.3(13) . . ?
C3 N1 C4 108.1(16) . . ?
C4 N1 P1 123.0(14) . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
N7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N16 C34 H34A 109.5 . . ?
N16 C34 H34B 109.5 . . ?
N16 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N17 C32 H32A 109.5 . . ?
N17 C32 H32B 109.5 . . ?
N17 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C15 H15A 109.5 . . ?
N9 C15 H15B 109.5 . . ?
N9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N14 C25 H25A 109.5 . . ?
N14 C25 H25B 109.5 . . ?
N14 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N15 C28 H28A 109.5 . . ?
N15 C28 H28B 109.5 . . ?
N15 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N22 C45 H45A 109.5 . . ?
N22 C45 H45B 109.5 . . ?
N22 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N15 C27 H27A 109.5 . . ?
N15 C27 H27B 109.5 . . ?
N15 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N18 C35 H35A 109.5 . . ?
N18 C35 H35B 109.5 . . ?
N18 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C24 H24A 109.5 . . ?
N10 C24 H24B 109.5 . . ?
N10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
N7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N24 C48 H48A 109.5 . . ?
N24 C48 H48B 109.5 . . ?
N24 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N21 C39 H39A 109.5 . . ?
N21 C39 H39B 109.5 . . ?
N21 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N16 C33 H33A 109.5 . . ?
N16 C33 H33B 109.5 . . ?
N16 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N17 C31 H31A 109.5 . . ?
N17 C31 H31B 109.5 . . ?
N17 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N11 C19 H19A 109.5 . . ?
N11 C19 H19B 109.5 . . ?
N11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P4 O4 U1 172.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 P4 N12 C21 -151.8(12) . . . . ?
N11 P4 N12 C22 48.7(13) . . . . ?
N11 P4 N10 C23 -152.8(15) . . . . ?
N11 P4 N10 C24 65.8(13) . . . . ?
N17 P6 O6 U2 -8(2) . . . . ?
N17 P6 N18 C36 110.9(16) . . . . ?
N17 P6 N18 C35 -75.8(13) . . . . ?
N17 P6 N16 C34 163.9(12) . . . . ?
N17 P6 N16 C33 -31.5(14) . . . . ?
N21 P7 N20 C41 34.1(14) . . . . ?
N21 P7 N20 C42 -155.2(10) . . . . ?
N21 P7 N19 C37 -64.3(13) . . . . ?
N21 P7 N19 C38 97.8(13) . . . . ?
N21 P7 O7 U2 8.9(16) . . . . ?
O8 P8 N23 C43 45.3(13) . . . . ?
O8 P8 N23 C44 -149.6(11) . . . . ?
O8 P8 N24 C47 -152.5(11) . . . . ?
O8 P8 N24 C48 43.7(12) . . . . ?
O8 P8 N22 C46 -128.0(12) . . . . ?
O8 P8 N22 C45 57.0(12) . . . . ?
O1 P1 N2 C1 5.1(18) . . . . ?
O1 P1 N2 C2 -173.0(16) . . . . ?
O1 P1 N3 C5 70.1(13) . . . . ?
O1 P1 N3 C6 -77.0(19) . . . . ?
O1 P1 N1 C3 2(3) . . . . ?
O1 P1 N1 C4 -168(3) . . . . ?
O2 P2 N5 C10 35.2(12) . . . . ?
O2 P2 N5 C9 -161.9(11) . . . . ?
O2 P2 N6 C12 60.8(13) . . . . ?
O2 P2 N6 C11 -97.0(12) . . . . ?
O2 P2 N4 C7 -169.4(11) . . . . ?
O2 P2 N4 C8 33.0(16) . . . . ?
N12 P4 N11 C20 -87.4(13) . . . . ?
N12 P4 N11 C19 69.7(13) . . . . ?
N12 P4 N10 C23 -35.1(16) . . . . ?
N12 P4 N10 C24 -176.6(12) . . . . ?
N5 P2 O2 U1 118.0(14) . . . . ?
N5 P2 N6 C12 -57.5(12) . . . . ?
N5 P2 N6 C11 144.7(11) . . . . ?
N5 P2 N4 C7 -49.9(13) . . . . ?
N5 P2 N4 C8 152.5(14) . . . . ?
N13 P5 O5 U2 21(3) . . . . ?
N13 P5 N15 C28 -63.4(13) . . . . ?
N13 P5 N15 C27 125.8(13) . . . . ?
N13 P5 N14 C26 -41.6(13) . . . . ?
N13 P5 N14 C25 157.7(11) . . . . ?
N23 P8 N24 C47 -32.0(13) . . . . ?
N23 P8 N24 C48 164.2(10) . . . . ?
N23 P8 N22 C46 111.3(13) . . . . ?
N23 P8 N22 C45 -63.7(12) . . . . ?
O5 P5 N13 C30 45.8(12) . . . . ?
O5 P5 N13 C29 -153.9(10) . . . . ?
O5 P5 N15 C28 56.7(13) . . . . ?
O5 P5 N15 C27 -114.1(14) . . . . ?
O5 P5 N14 C26 -162.4(11) . . . . ?
O5 P5 N14 C25 36.9(12) . . . . ?
N6 P2 O2 U1 2.2(17) . . . . ?
N6 P2 N5 C10 158.8(11) . . . . ?
N6 P2 N5 C9 -38.3(13) . . . . ?
N6 P2 N4 C7 63.8(13) . . . . ?
N6 P2 N4 C8 -93.8(15) . . . . ?
N15 P5 N13 C30 167.6(11) . . . . ?
N15 P5 N13 C29 -32.1(12) . . . . ?
N15 P5 O5 U2 -97(3) . . . . ?
N15 P5 N14 C26 74.7(12) . . . . ?
N15 P5 N14 C25 -86.0(12) . . . . ?
N4 P2 O2 U1 -120.0(14) . . . . ?
N4 P2 N5 C10 -84.8(11) . . . . ?
N4 P2 N5 C9 78.1(13) . . . . ?
N4 P2 N6 C12 -176.7(11) . . . . ?
N4 P2 N6 C11 25.5(13) . . . . ?
O6 P6 N17 C32 -118.6(12) . . . . ?
O6 P6 N17 C31 46.0(15) . . . . ?
O6 P6 N18 C36 -126.2(15) . . . . ?
O6 P6 N18 C35 47.1(13) . . . . ?
O6 P6 N16 C34 41.6(13) . . . . ?
O6 P6 N16 C33 -153.8(12) . . . . ?
N20 P7 N21 C40 52.6(14) . . . . ?
N20 P7 N21 C39 -147.4(11) . . . . ?
N20 P7 N19 C37 49.7(14) . . . . ?
N20 P7 N19 C38 -148.2(12) . . . . ?
N20 P7 O7 U2 -108.8(13) . . . . ?
N19 P7 N21 C40 172.0(12) . . . . ?
N19 P7 N21 C39 -28.0(13) . . . . ?
N19 P7 N20 C41 -81.0(13) . . . . ?
N19 P7 N20 C42 89.7(11) . . . . ?
N19 P7 O7 U2 128.8(13) . . . . ?
N24 P8 N23 C43 -74.1(13) . . . . ?
N24 P8 N23 C44 91.0(12) . . . . ?
N24 P8 N22 C46 -7.3(14) . . . . ?
N24 P8 N22 C45 177.7(10) . . . . ?
N2 P1 N3 C5 -50.2(14) . . . . ?
N2 P1 N3 C6 162.7(18) . . . . ?
N2 P1 N1 C3 122(2) . . . . ?
N2 P1 N1 C4 -48(3) . . . . ?
N22 P8 N23 C43 166.4(11) . . . . ?
N22 P8 N23 C44 -28.5(13) . . . . ?
N22 P8 N24 C47 85.4(12) . . . . ?
N22 P8 N24 C48 -78.4(12) . . . . ?
N8 P3 N7 C13 -85.6(14) . . . . ?
N8 P3 N7 C14 77.4(14) . . . . ?
N8 P3 N9 C16 167.0(12) . . . . ?
N8 P3 N9 C15 -28.3(17) . . . . ?
N14 P5 N13 C30 -74.7(12) . . . . ?
N14 P5 N13 C29 85.6(12) . . . . ?
N14 P5 O5 U2 143(3) . . . . ?
N14 P5 N15 C28 177.5(12) . . . . ?
N14 P5 N15 C27 6.7(15) . . . . ?
N3 P1 N2 C1 130.9(16) . . . . ?
N3 P1 N2 C2 -47.1(18) . . . . ?
N3 P1 N1 C3 -124(2) . . . . ?
N3 P1 N1 C4 65(3) . . . . ?
N18 P6 N17 C32 2.7(14) . . . . ?
N18 P6 N17 C31 167.3(13) . . . . ?
N18 P6 O6 U2 -127(2) . . . . ?
N18 P6 N16 C34 -80.1(13) . . . . ?
N18 P6 N16 C33 84.4(14) . . . . ?
N10 P4 N11 C20 30.0(14) . . . . ?
N10 P4 N11 C19 -172.9(12) . . . . ?
N10 P4 N12 C21 93.5(13) . . . . ?
N10 P4 N12 C22 -65.9(13) . . . . ?
N16 P6 N17 C32 121.7(13) . . . . ?
N16 P6 N17 C31 -73.6(14) . . . . ?
N16 P6 O6 U2 111(2) . . . . ?
N16 P6 N18 C36 -5.4(17) . . . . ?
N16 P6 N18 C35 167.9(11) . . . . ?
O3 P3 N8 C18 54.6(16) . . . . ?
O3 P3 N8 C17 -131.7(16) . . . . ?
O3 P3 N7 C13 36.8(14) . . . . ?
O3 P3 N7 C14 -160.2(13) . . . . ?
O3 P3 N9 C16 45.5(14) . . . . ?
O3 P3 N9 C15 -149.9(15) . . . . ?
N7 P3 N8 C18 174.7(14) . . . . ?
N7 P3 N8 C17 -11.6(18) . . . . ?
N7 P3 N9 C16 -73.0(14) . . . . ?
N7 P3 N9 C15 91.6(16) . . . . ?
O7 P7 N21 C40 -67.2(14) . . . . ?
O7 P7 N21 C39 92.8(12) . . . . ?
O7 P7 N20 C41 159.4(12) . . . . ?
O7 P7 N20 C42 -29.9(12) . . . . ?
O7 P7 N19 C37 169.5(11) . . . . ?
O7 P7 N19 C38 -28.5(14) . . . . ?
N9 P3 N8 C18 -64.9(15) . . . . ?
N9 P3 N8 C17 108.8(17) . . . . ?
N9 P3 N7 C13 155.6(13) . . . . ?
N9 P3 N7 C14 -41.4(15) . . . . ?
N1 P1 N2 C1 -116.1(17) . . . . ?
N1 P1 N2 C2 65.8(18) . . . . ?
N1 P1 N3 C5 -168.3(13) . . . . ?
N1 P1 N3 C6 45(2) . . . . ?
O4 P4 N11 C20 153.4(12) . . . . ?
O4 P4 N11 C19 -49.4(13) . . . . ?
O4 P4 N12 C21 -30.5(14) . . . . ?
O4 P4 N12 C22 170.0(11) . . . . ?
O4 P4 N10 C23 85.4(15) . . . . ?
O4 P4 N10 C24 -56.1(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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 2172190'
loop_
_audit_author_name
_audit_author_address
'Jesse Murillo'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_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         'C40 H57 N6 O2 P2 U, C4 H8 O'
_chemical_formula_sum            'C44 H65 N6 O3 P2 U'
_chemical_formula_weight         1025.99
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   11.1073(17)
_cell_length_b                   12.4112(19)
_cell_length_c                   17.777(3)
_cell_angle_alpha                89.209(2)
_cell_angle_beta                 73.340(2)
_cell_angle_gamma                67.677(2)
_cell_volume                     2159.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    3.879
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0789 before and 0.0436 after correction. The Ratio of minimum to maximum transmission is 0.7334. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20892
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.140
_diffrn_reflns_theta_min         1.203
_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 0.994
_diffrn_measured_fraction_theta_max 0.983
_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                7400
_reflns_number_total             8466
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.370
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.030
_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)+(0.0326P)²+1.9268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N006(H006), C002(H002), C009(H009), C015(H015), C016(H016), C023(H023),
 C024(H024)
2.b Secondary CH2 refined with riding coordinates:
 C042(H04D,H04E), C043(H04F,H04G), C044(H04H,H04I), C045(H04J,H04K)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C010(H010), C011(H011), C013(H013), C017(H017), C018(H018),
 C021(H021), C026(H026), C028(H028), C030(H030), C033(H033), C036(H036),
 C037(H037), C040(H040)
2.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C014(H01D,H01E,H01F), C025(H02A,H02B,H02C), C027(H02D,
 H02E,H02F), C029(H02G,H02H,H02I), C031(H03A,H03B,H03C), C032(H03D,H03E,H03F),
 C034(H03G,H03H,H03I), C035(H03J,H03K,H03L), C038(H03M,H03N,H03O), C039(H03P,
 H03Q,H03R), C041(H04A,H04B,H04C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U001 U 0.68535(2) 0.66897(2) 0.23150(2) 0.01451(6) Uani 1 1 d . . . . .
P002 P 0.83912(11) 0.84294(10) 0.08336(6) 0.0157(2) Uani 1 1 d . . . . .
P003 P 0.87806(11) 0.69147(10) 0.37063(6) 0.0163(2) Uani 1 1 d . . . . .
O004 O 0.7804(3) 0.7719(2) 0.13979(16) 0.0177(6) Uani 1 1 d . . . . .
O005 O 0.8255(3) 0.6901(2) 0.30161(16) 0.0173(6) Uani 1 1 d . . . . .
N006 N 0.9974(3) 0.8203(3) 0.0773(2) 0.0180(8) Uani 1 1 d . . . . .
H006 H 1.020813 0.864781 0.031954 0.022 Uiso 1 1 calc R . . . .
N007 N 0.7449(4) 0.9814(3) 0.1134(2) 0.0191(8) Uani 1 1 d . . . . .
N008 N 0.8817(4) 0.5839(3) 0.4251(2) 0.0198(8) Uani 1 1 d . . . . .
N009 N 0.7798(4) 0.8097(3) 0.4311(2) 0.0201(8) Uani 1 1 d . . . . .
N010 N 0.8467(4) 0.8070(3) -0.0056(2) 0.0204(8) Uani 1 1 d . . . . .
N011 N 1.0323(4) 0.6886(3) 0.3364(2) 0.0208(8) Uani 1 1 d . . . . .
C001 C 0.4509(4) 0.7976(4) 0.3615(2) 0.0171(9) Uani 1 1 d . . . . .
C002 C 0.4549(4) 0.6516(4) 0.2672(2) 0.0155(9) Uani 1 1 d . . . . .
H002 H 0.452398 0.573920 0.255848 0.019 Uiso 1 1 calc R . . . .
C004 C 0.4415(4) 0.6884(4) 0.3468(2) 0.0146(9) Uani 1 1 d . . . . .
C005 C 0.4320(4) 0.7368(4) 0.2110(2) 0.0165(9) Uani 1 1 d . . . . .
C006 C 0.5175(4) 0.3303(4) 0.2540(2) 0.0173(9) Uani 1 1 d . . . . .
C007 C 0.4422(4) 0.8456(4) 0.2255(2) 0.0171(9) Uani 1 1 d . . . . .
C008 C 0.6221(4) 0.3500(4) 0.2745(3) 0.0197(10) Uani 1 1 d . . . . .
H008 H 0.640491 0.324122 0.322136 0.024 Uiso 1 1 calc R . . . .
C009 C 0.4790(4) 0.8631(4) 0.2951(2) 0.0168(9) Uani 1 1 d . . . . .
H009 H 0.495869 0.935033 0.303509 0.020 Uiso 1 1 calc R . . . .
C010 C 0.4116(4) 0.7142(4) 0.1393(2) 0.0192(10) Uani 1 1 d . . . . .
H010 H 0.405834 0.641872 0.128558 0.023 Uiso 1 1 calc R . . . .
C011 C 0.4369(4) 0.8339(4) 0.4390(2) 0.0196(9) Uani 1 1 d . . . . .
H011 H 0.442486 0.906341 0.449684 0.024 Uiso 1 1 calc R . . . .
C012 C 0.7496(5) 0.7632(4) -0.0204(3) 0.0242(10) Uani 1 1 d . . . . .
H01A H 0.692715 0.751615 0.029874 0.036 Uiso 1 1 calc GR . . . .
H01B H 0.799668 0.688452 -0.054071 0.036 Uiso 1 1 calc GR . . . .
H01C H 0.691302 0.820168 -0.046987 0.036 Uiso 1 1 calc GR . . . .
C013 C 0.5863(4) 0.4072(4) 0.1288(2) 0.0189(9) Uani 1 1 d . . . . .
H013 H 0.580899 0.419620 0.076839 0.023 Uiso 1 1 calc R . . . .
C014 C 1.0193(5) 0.8793(4) 0.1403(3) 0.0250(10) Uani 1 1 d . . . . .
H01D H 0.958988 0.962618 0.148475 0.038 Uiso 1 1 calc GR . . . .
H01E H 1.114663 0.871130 0.124949 0.038 Uiso 1 1 calc GR . . . .
H01F H 0.998750 0.843639 0.189299 0.038 Uiso 1 1 calc GR . . . .
C015 C 0.8748(4) 0.4975(4) 0.1220(3) 0.0212(10) Uani 1 1 d . . . . .
H015 H 0.945606 0.512884 0.079223 0.025 Uiso 1 1 calc R . . . .
C016 C 0.7474(4) 0.5103(4) 0.1116(2) 0.0191(9) Uani 1 1 d . . . . .
H016 H 0.729347 0.539540 0.061627 0.023 Uiso 1 1 calc R . . . .
C017 C 0.3998(4) 0.7930(4) 0.0845(3) 0.0218(10) Uani 1 1 d . . . . .
H017 H 0.387391 0.774621 0.036298 0.026 Uiso 1 1 calc R . . . .
C018 C 0.4267(4) 0.6193(4) 0.4096(2) 0.0178(9) Uani 1 1 d . . . . .
H018 H 0.426534 0.544400 0.399661 0.021 Uiso 1 1 calc R . . . .
C019 C 0.5011(4) 0.3573(4) 0.1781(2) 0.0184(9) Uani 1 1 d . . . . .
C020 C 0.6982(4) 0.4053(4) 0.2279(2) 0.0170(9) Uani 1 1 d . . . . .
C021 C 0.4272(4) 0.9263(4) 0.1688(3) 0.0200(10) Uani 1 1 d . . . . .
H021 H 0.431774 0.999501 0.178354 0.024 Uiso 1 1 calc R . . . .
C022 C 0.6762(4) 0.4383(4) 0.1529(2) 0.0163(9) Uani 1 1 d . . . . .
C023 C 0.8978(5) 0.4636(4) 0.1925(3) 0.0238(10) Uani 1 1 d . . . . .
H023 H 0.985709 0.453630 0.202077 0.029 Uiso 1 1 calc R . . . .
C024 C 0.7932(4) 0.4427(4) 0.2516(3) 0.0207(10) Uani 1 1 d . . . . .
H024 H 0.808585 0.422134 0.303587 0.025 Uiso 1 1 calc R . . . .
C025 C 0.6792(5) 1.0248(4) 0.1962(3) 0.0253(11) Uani 1 1 d . . . . .
H02A H 0.678042 0.959163 0.227309 0.038 Uiso 1 1 calc GR . . . .
H02B H 0.585237 1.080679 0.203772 0.038 Uiso 1 1 calc GR . . . .
H02C H 0.729825 1.063963 0.213668 0.038 Uiso 1 1 calc GR . . . .
C026 C 0.4288(4) 0.2856(4) 0.3045(3) 0.0203(10) Uani 1 1 d . . . . .
H026 H 0.436584 0.270382 0.355848 0.024 Uiso 1 1 calc R . . . .
C027 C 0.9333(5) 0.8299(4) -0.0782(3) 0.0251(10) Uani 1 1 d . . . . .
H02D H 0.875593 0.888145 -0.104378 0.038 Uiso 1 1 calc GR . . . .
H02E H 0.986466 0.757020 -0.113608 0.038 Uiso 1 1 calc GR . . . .
H02F H 0.995489 0.859742 -0.064943 0.038 Uiso 1 1 calc GR . . . .
C028 C 0.4060(4) 0.9007(4) 0.0997(3) 0.0246(11) Uani 1 1 d . . . . .
H028 H 0.395514 0.956343 0.062332 0.029 Uiso 1 1 calc R . . . .
C029 C 0.7528(5) 0.5697(4) 0.4620(3) 0.0259(11) Uani 1 1 d . . . . .
H02G H 0.675863 0.644871 0.467369 0.039 Uiso 1 1 calc GR . . . .
H02H H 0.751465 0.543366 0.514399 0.039 Uiso 1 1 calc GR . . . .
H02I H 0.745258 0.511438 0.429051 0.039 Uiso 1 1 calc GR . . . .
C030 C 0.4000(5) 0.3317(4) 0.1560(3) 0.0247(10) Uani 1 1 d . . . . .
H030 H 0.389775 0.346255 0.105097 0.030 Uiso 1 1 calc R . . . .
C031 C 0.7477(5) 0.8216(4) 0.5157(3) 0.0275(11) Uani 1 1 d . . . . .
H03A H 0.787880 0.744651 0.533464 0.041 Uiso 1 1 calc GR . . . .
H03B H 0.648263 0.853782 0.539754 0.041 Uiso 1 1 calc GR . . . .
H03C H 0.784937 0.874563 0.531479 0.041 Uiso 1 1 calc GR . . . .
C032 C 1.0001(5) 0.4713(4) 0.4019(3) 0.0285(11) Uani 1 1 d . . . . .
H03D H 0.993357 0.427716 0.358779 0.043 Uiso 1 1 calc GR . . . .
H03E H 1.001676 0.425587 0.447215 0.043 Uiso 1 1 calc GR . . . .
H03F H 1.084282 0.485628 0.384133 0.043 Uiso 1 1 calc GR . . . .
C033 C 0.3178(5) 0.2864(4) 0.2071(3) 0.0231(10) Uani 1 1 d . . . . .
H033 H 0.250741 0.270584 0.191380 0.028 Uiso 1 1 calc R . . . .
C034 C 1.0996(5) 0.7100(4) 0.3910(3) 0.0297(12) Uani 1 1 d . . . . .
H03G H 1.030519 0.761906 0.437359 0.045 Uiso 1 1 calc GR . . . .
H03H H 1.161957 0.746961 0.364467 0.045 Uiso 1 1 calc GR . . . .
H03I H 1.151373 0.635420 0.407609 0.045 Uiso 1 1 calc GR . . . .
C035 C 1.1028(5) 0.7024(4) 0.0483(3) 0.0265(11) Uani 1 1 d . . . . .
H03J H 1.102429 0.652441 0.091442 0.040 Uiso 1 1 calc GR . . . .
H03K H 1.192549 0.706864 0.028488 0.040 Uiso 1 1 calc GR . . . .
H03L H 1.083948 0.669085 0.005442 0.040 Uiso 1 1 calc GR . . . .
C036 C 0.3313(5) 0.2631(4) 0.2821(3) 0.0230(10) Uani 1 1 d . . . . .
H036 H 0.273597 0.231991 0.317285 0.028 Uiso 1 1 calc R . . . .
C037 C 0.4154(4) 0.7669(4) 0.5001(3) 0.0217(10) Uani 1 1 d . . . . .
H037 H 0.402567 0.795231 0.552400 0.026 Uiso 1 1 calc R . . . .
C038 C 0.7537(5) 1.0723(4) 0.0626(3) 0.0310(12) Uani 1 1 d . . . . .
H03M H 0.814333 1.105439 0.074453 0.046 Uiso 1 1 calc GR . . . .
H03N H 0.662505 1.134205 0.071817 0.046 Uiso 1 1 calc GR . . . .
H03O H 0.790287 1.038776 0.007253 0.046 Uiso 1 1 calc GR . . . .
C039 C 1.1281(5) 0.6220(4) 0.2607(3) 0.0280(11) Uani 1 1 d . . . . .
H03P H 1.192050 0.547407 0.270671 0.042 Uiso 1 1 calc GR . . . .
H03Q H 1.179081 0.667437 0.232681 0.042 Uiso 1 1 calc GR . . . .
H03R H 1.076987 0.606685 0.228385 0.042 Uiso 1 1 calc GR . . . .
C040 C 0.4123(4) 0.6583(4) 0.4858(3) 0.0211(10) Uani 1 1 d . . . . .
H040 H 0.400498 0.611211 0.527609 0.025 Uiso 1 1 calc R . . . .
C041 C 0.7370(5) 0.9210(4) 0.3971(3) 0.0269(11) Uani 1 1 d . . . . .
H04A H 0.775787 0.971749 0.414287 0.040 Uiso 1 1 calc GR . . . .
H04B H 0.637117 0.959566 0.414999 0.040 Uiso 1 1 calc GR . . . .
H04C H 0.769615 0.906367 0.339374 0.040 Uiso 1 1 calc GR . . . .
O01G O 0.9581(5) 0.8667(5) 0.5960(4) 0.105(2) Uani 1 1 d . . . . .
C042 C 0.9396(6) 0.9997(6) 0.6951(4) 0.0515(17) Uani 1 1 d . . . . .
H04D H 0.863155 1.016766 0.744556 0.062 Uiso 1 1 calc R . . . .
H04E H 0.971978 1.064393 0.690090 0.062 Uiso 1 1 calc R . . . .
C043 C 1.0550(6) 0.8826(5) 0.6927(4) 0.0515(16) Uani 1 1 d . . . . .
H04F H 1.143578 0.890664 0.681519 0.062 Uiso 1 1 calc R . . . .
H04G H 1.036861 0.847547 0.742896 0.062 Uiso 1 1 calc R . . . .
C044 C 1.0528(10) 0.8138(6) 0.6281(6) 0.113(4) Uani 1 1 d . . . . .
H04H H 1.142456 0.788953 0.586725 0.136 Uiso 1 1 calc R . . . .
H04I H 1.041743 0.742150 0.647862 0.136 Uiso 1 1 calc R . . . .
C045 C 0.8986(10) 0.9818(7) 0.6257(6) 0.135(5) Uani 1 1 d . . . . .
H04J H 0.797968 1.008260 0.641140 0.162 Uiso 1 1 calc R . . . .
H04K H 0.926047 1.029551 0.584353 0.162 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
U001 O004 2.320(3) . ?
U001 O005 2.340(3) . ?
U001 C001 2.858(4) . ?
U001 C002 2.546(4) . ?
U001 C004 2.816(4) . ?
U001 C005 2.746(4) . ?
U001 C007 2.788(4) . ?
U001 C009 2.595(4) . ?
U001 C015 2.666(4) . ?
U001 C016 2.671(4) . ?
U001 C023 2.662(4) . ?
U001 C024 2.667(4) . ?
P002 O004 1.499(3) . ?
P002 N006 1.643(4) . ?
P002 N007 1.634(4) . ?
P002 N010 1.619(4) . ?
P003 O005 1.505(3) . ?
P003 N008 1.633(3) . ?
P003 N009 1.629(4) . ?
P003 N011 1.632(4) . ?
N006 C014 1.470(5) . ?
N006 C035 1.467(5) . ?
N007 C025 1.449(5) . ?
N007 C038 1.451(5) . ?
N008 C029 1.470(5) . ?
N008 C032 1.470(6) . ?
N009 C031 1.438(5) . ?
N009 C041 1.464(5) . ?
N010 C012 1.464(5) . ?
N010 C027 1.468(5) . ?
N011 C034 1.465(5) . ?
N011 C039 1.472(6) . ?
C001 C004 1.432(6) . ?
C001 C009 1.452(6) . ?
C001 C011 1.401(6) . ?
C002 C004 1.441(6) . ?
C002 C005 1.446(5) . ?
C004 C018 1.409(6) . ?
C005 C007 1.429(6) . ?
C005 C010 1.407(6) . ?
C006 C008 1.415(6) . ?
C006 C019 1.431(6) . ?
C006 C026 1.407(6) . ?
C007 C009 1.453(6) . ?
C007 C021 1.411(6) . ?
C008 C020 1.377(6) . ?
C010 C017 1.368(6) . ?
C011 C037 1.381(6) . ?
C013 C019 1.415(6) . ?
C013 C022 1.368(6) . ?
C015 C016 1.429(6) . ?
C015 C023 1.379(6) . ?
C016 C022 1.465(6) . ?
C017 C028 1.398(6) . ?
C018 C040 1.388(6) . ?
C019 C030 1.430(6) . ?
C020 C022 1.449(6) . ?
C020 C024 1.462(6) . ?
C021 C028 1.377(6) . ?
C023 C024 1.429(6) . ?
C026 C036 1.375(6) . ?
C030 C033 1.370(6) . ?
C033 C036 1.399(6) . ?
C037 C040 1.390(6) . ?
O01G C044 1.293(8) . ?
O01G C045 1.364(8) . ?
C042 C043 1.520(8) . ?
C042 C045 1.479(8) . ?
C043 C044 1.451(9) . ?

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
O004 U001 O005 85.02(10) . . ?
O004 U001 C001 118.66(11) . . ?
O004 U001 C002 131.75(11) . . ?
O004 U001 C004 142.63(11) . . ?
O004 U001 C005 100.39(11) . . ?
O004 U001 C007 82.26(11) . . ?
O004 U001 C009 89.54(11) . . ?
O004 U001 C015 78.01(12) . . ?
O004 U001 C016 87.49(11) . . ?
O004 U001 C023 97.26(12) . . ?
O004 U001 C024 128.27(12) . . ?
O005 U001 C001 89.43(11) . . ?
O005 U001 C002 135.71(11) . . ?
O005 U001 C004 105.57(11) . . ?
O005 U001 C005 149.74(11) . . ?
O005 U001 C007 124.67(11) . . ?
O005 U001 C009 95.65(12) . . ?
O005 U001 C015 98.44(12) . . ?
O005 U001 C016 129.08(12) . . ?
O005 U001 C023 77.41(12) . . ?
O005 U001 C024 84.75(11) . . ?
C002 U001 C001 53.91(13) . . ?
C002 U001 C004 30.66(12) . . ?
C002 U001 C005 31.43(12) . . ?
C002 U001 C007 55.02(12) . . ?
C002 U001 C009 66.08(13) . . ?
C002 U001 C015 111.32(13) . . ?
C002 U001 C016 82.87(13) . . ?
C002 U001 C023 113.73(13) . . ?
C002 U001 C024 87.22(13) . . ?
C004 U001 C001 29.22(12) . . ?
C005 U001 C001 61.71(12) . . ?
C005 U001 C004 53.41(12) . . ?
C005 U001 C007 29.93(12) . . ?
C007 U001 C001 52.61(12) . . ?
C007 U001 C004 62.04(12) . . ?
C009 U001 C001 30.40(12) . . ?
C009 U001 C004 54.29(12) . . ?
C009 U001 C005 55.00(13) . . ?
C009 U001 C007 31.07(12) . . ?
C009 U001 C015 160.24(13) . . ?
C009 U001 C016 134.61(13) . . ?
C009 U001 C023 169.76(13) . . ?
C009 U001 C024 141.91(13) . . ?
C015 U001 C001 162.31(13) . . ?
C015 U001 C004 133.19(13) . . ?
C015 U001 C005 111.82(13) . . ?
C015 U001 C007 130.41(13) . . ?
C015 U001 C016 31.05(13) . . ?
C015 U001 C024 53.78(14) . . ?
C016 U001 C001 136.76(13) . . ?
C016 U001 C004 110.40(12) . . ?
C016 U001 C005 81.10(13) . . ?
C016 U001 C007 103.90(13) . . ?
C023 U001 C001 140.61(13) . . ?
C023 U001 C004 119.91(13) . . ?
C023 U001 C005 130.41(13) . . ?
C023 U001 C007 157.56(14) . . ?
C023 U001 C015 29.99(14) . . ?
C023 U001 C016 53.76(14) . . ?
C023 U001 C024 31.11(13) . . ?
C024 U001 C001 111.79(13) . . ?
C024 U001 C004 88.80(13) . . ?
C024 U001 C005 113.11(13) . . ?
C024 U001 C007 141.87(13) . . ?
C024 U001 C016 61.71(13) . . ?
O004 P002 N006 114.03(17) . . ?
O004 P002 N007 107.96(17) . . ?
O004 P002 N010 110.06(18) . . ?
N007 P002 N006 107.90(18) . . ?
N010 P002 N006 104.29(19) . . ?
N010 P002 N007 112.66(19) . . ?
O005 P003 N008 115.17(18) . . ?
O005 P003 N009 110.19(18) . . ?
O005 P003 N011 107.91(18) . . ?
N009 P003 N008 104.76(19) . . ?
N009 P003 N011 109.83(19) . . ?
N011 P003 N008 108.90(19) . . ?
P002 O004 U001 177.41(18) . . ?
P003 O005 U001 158.25(18) . . ?
C014 N006 P002 117.5(3) . . ?
C035 N006 P002 118.0(3) . . ?
C035 N006 C014 113.6(3) . . ?
C025 N007 P002 122.5(3) . . ?
C025 N007 C038 113.5(4) . . ?
C038 N007 P002 121.6(3) . . ?
C029 N008 P003 118.2(3) . . ?
C029 N008 C032 112.6(3) . . ?
C032 N008 P003 119.4(3) . . ?
C031 N009 P003 127.2(3) . . ?
C031 N009 C041 114.2(4) . . ?
C041 N009 P003 117.7(3) . . ?
C012 N010 P002 121.3(3) . . ?
C012 N010 C027 112.7(3) . . ?
C027 N010 P002 125.4(3) . . ?
C034 N011 P003 119.7(3) . . ?
C034 N011 C039 113.7(4) . . ?
C039 N011 P003 122.2(3) . . ?
C004 C001 U001 73.7(2) . . ?
C004 C001 C009 118.3(4) . . ?
C009 C001 U001 64.7(2) . . ?
C011 C001 U001 132.0(3) . . ?
C011 C001 C004 118.3(4) . . ?
C011 C001 C009 123.4(4) . . ?
C004 C002 U001 85.0(2) . . ?
C004 C002 C005 120.0(4) . . ?
C005 C002 U001 81.9(2) . . ?
C001 C004 U001 77.0(2) . . ?
C001 C004 C002 118.2(4) . . ?
C002 C004 U001 64.3(2) . . ?
C018 C004 U001 127.4(3) . . ?
C018 C004 C001 118.6(4) . . ?
C018 C004 C002 123.1(4) . . ?
C002 C005 U001 66.7(2) . . ?
C007 C005 U001 76.7(2) . . ?
C007 C005 C002 118.7(4) . . ?
C010 C005 U001 123.5(3) . . ?
C010 C005 C002 123.2(4) . . ?
C010 C005 C007 117.9(4) . . ?
C008 C006 C019 118.4(4) . . ?
C026 C006 C008 123.3(4) . . ?
C026 C006 C019 118.4(4) . . ?
C005 C007 U001 73.4(2) . . ?
C005 C007 C009 117.9(4) . . ?
C009 C007 U001 67.1(2) . . ?
C021 C007 U001 126.6(3) . . ?
C021 C007 C005 118.8(4) . . ?
C021 C007 C009 123.1(4) . . ?
C020 C008 C006 122.3(4) . . ?
C001 C009 U001 84.9(2) . . ?
C001 C009 C007 118.9(4) . . ?
C007 C009 U001 81.8(2) . . ?
C017 C010 C005 122.2(4) . . ?
C037 C011 C001 121.7(4) . . ?
C022 C013 C019 122.8(4) . . ?
C016 C015 U001 74.7(2) . . ?
C023 C015 U001 74.8(3) . . ?
C023 C015 C016 118.4(4) . . ?
C015 C016 U001 74.3(2) . . ?
C015 C016 C022 119.2(4) . . ?
C022 C016 U001 99.5(3) . . ?
C010 C017 C028 119.8(4) . . ?
C040 C018 C004 121.5(4) . . ?
C013 C019 C006 118.2(4) . . ?
C013 C019 C030 123.5(4) . . ?
C030 C019 C006 118.2(4) . . ?
C008 C020 C022 119.0(4) . . ?
C008 C020 C024 124.3(4) . . ?
C022 C020 C024 116.5(4) . . ?
C028 C021 C007 121.1(4) . . ?
C013 C022 C016 125.5(4) . . ?
C013 C022 C020 118.7(4) . . ?
C020 C022 C016 115.7(4) . . ?
C015 C023 U001 75.2(3) . . ?
C015 C023 C024 118.4(4) . . ?
C024 C023 U001 74.6(2) . . ?
C020 C024 U001 98.3(3) . . ?
C023 C024 U001 74.2(2) . . ?
C023 C024 C020 119.6(4) . . ?
C036 C026 C006 122.2(4) . . ?
C021 C028 C017 120.1(4) . . ?
C033 C030 C019 120.9(4) . . ?
C030 C033 C036 120.8(4) . . ?
C026 C036 C033 119.5(4) . . ?
C011 C037 C040 120.5(4) . . ?
C018 C040 C037 119.3(4) . . ?
C044 O01G C045 107.8(6) . . ?
C045 C042 C043 102.5(5) . . ?
C044 C043 C042 102.0(5) . . ?
O01G C044 C043 115.3(6) . . ?
O01G C045 C042 110.9(6) . . ?

_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_3_THF_Hexane
_database_code_depnum_ccdc_archive 'CCDC 2172189'
loop_
_audit_author_name
_audit_author_address
'Jesse Murillo'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
# start Validation Reply Form
_vrf_PLAT230_3_THF_Hexane        
;
PROBLEM: Hirshfeld Test Diff for    C16      --C17      .        9.0 s.u.  
RESPONSE: Coordinated ligand possesses significant disorder about rotational 
axis 
;
_vrf_PLAT342_3_THF_Hexane        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02129 Ang.  
RESPONSE: Disorder of one ligand component is significant and skews the 
average s.u. values 
;
_vrf_PLAT360_3_THF_Hexane        
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C0AA     - C2AA     .       1.33 Ang.  
RESPONSE: Non-coordinated THF molecule is disordered within the lattice 
;
_vrf_PLAT971_3_THF_Hexane        
;
PROBLEM: Check Calcd Resid. Dens.  1.24Ang From C49             2.53 eA-3  
RESPONSE: Crystal contains small twin component which manifest as a few 
sperious reflections  
;
_vrf_PLAT972_3_THF_Hexane        
;
PROBLEM: Check Calcd Resid. Dens.  1.44Ang From C49            -3.40 eA-3  
RESPONSE: Crystal contains small twin component which manifest as a few 
sperious reflections
;
_vrf_PLAT973_3_THF_Hexane        
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       1.69 eA-3  
RESPONSE: Crystal contains small twin component which manifest as a few 
sperious reflections
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H45.5 N3 O2 P U), 2(C4 H8 O), C6 H14'
_chemical_formula_sum            'C90 H121 N6 O6 P2 U2'
_chemical_formula_weight         1920.92
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3829(7)
_cell_length_b                   20.2202(16)
_cell_length_c                   19.4228(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.291(2)
_cell_angle_gamma                90
_cell_volume                     4076.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.497
_shelx_estimated_absorpt_T_min   0.375
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1008 before and 0.0713 after correction. The Ratio of minimum to maximum transmission is 0.7289. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1605
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            88042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_min         2.812
_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 0.994
_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                6565
_reflns_number_total             9433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.461
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9433
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.157
_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)+(0.0001P)²+73.8156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1488
_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
 O2-C6AA \\sim O2-C4AA
 with sigma of 0.02
 C4AA-C3AA \\sim C6AA-C3BA
 with sigma of 0.02
 C3AA-C2BA \\sim C8AA-C3BA
 with sigma of 0.02
 C8AA-C5AA \\sim C1AA-C2BA
 with sigma of 0.02
 O2-C5AA \\sim O2-C1AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C17) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.2
4. Others
 Fixed Sof: C4AA(0.5) H4AA(0.5) H4AB(0.5) C8AA(0.5) H8AA(0.5) H8AB(0.5)
 C2BA(0.5) H2BA(0.5) C5AA(0.5) H5AA(0.5) H5AB(0.5) C1AA(0.5) H1AA(0.5)
 H1AB(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) C3AA(0.5) H3AA(0.5) H3AB(0.5)
 C3BA(0.5) H3BA(0.5) H3BB(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C20(H20), C17(H17)
5.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C(HA,HB), C2AA(H2AA,H2AB), C1BA(H1BA,H1BB), C4AA(H4AA,H4AB),
 C8AA(H8AA,H8AB), C5AA(H5AA,H5AB), C1AA(H1AA,H1AB), C6AA(H6AA,H6AB), C3AA(H3AA,
 H3AB), C3BA(H3BA,H3BB), C0BA(H0BA,H0BB), C9AA(H9AA,H9AB)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C12(H12), C11(H11), C21(H21), C13(H13), C10(H10), C7(H7),
 C22(H22), C8(H8), C23(H23), C24(H24), C28(H28), C27(H27), C26(H26), C25(H25)
5.d Idealised Me refined as rotating group:
 C4BA(H4BA,H4BB,H4BC), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C7AA(H7AA,H7AB,H7AC)
;
_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 0.63837(3) 0.17312(2) 0.38715(2) 0.02709(11) Uani 1 1 d . . . . .
P1 P 0.8898(2) 0.27308(14) 0.29246(13) 0.0264(6) Uani 1 1 d . . . . .
O2 O 0.7538(7) 0.0748(4) 0.3374(4) 0.0381(18) Uani 1 1 d D . . . .
O1 O 0.8040(6) 0.2243(4) 0.3277(3) 0.0304(16) Uani 1 1 d . . . . .
C3 C 0.8110(9) 0.1295(5) 0.4988(4) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.8306(7) 0.2895(5) 0.2157(4) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.8287(8) 0.1997(5) 0.4976(4) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.5989(9) 0.2142(5) 0.5237(5) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.7136(9) 0.2403(5) 0.4909(5) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.723323 0.289315 0.486016 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5830(8) 0.1451(5) 0.5261(5) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.6808(8) 0.1038(5) 0.4942(5) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.667299 0.054909 0.491827 0.031 Uiso 1 1 calc R . . . .
N2 N 1.0304(7) 0.2388(5) 0.2833(4) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.3797(9) 0.1570(6) 0.5827(5) 0.036(3) Uani 1 1 d . . . . .
H9 H 0.306076 0.137928 0.603066 0.043 Uiso 1 1 calc R . . . .
C19 C 0.3912(9) 0.1242(5) 0.3610(5) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.9215(9) 0.0890(6) 0.5048(5) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.911921 0.042292 0.505447 0.039 Uiso 1 1 calc R . . . .
C20 C 0.3984(8) 0.1862(5) 0.3969(5) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.360610 0.189595 0.443726 0.033 Uiso 1 1 calc R . . . .
N1 N 0.9010(9) 0.3423(5) 0.3326(5) 0.042(2) Uani 1 1 d . . . . .
C12 C 1.0599(9) 0.1841(7) 0.5097(5) 0.040(3) Uani 1 1 d . . . . .
H12 H 1.143685 0.202645 0.514413 0.048 Uiso 1 1 calc R . . . .
C18 C 0.4486(9) 0.1198(7) 0.2943(5) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.9541(9) 0.2246(6) 0.5026(5) 0.033(2) Uani 1 1 d . . . . .
H11 H 0.966754 0.271108 0.501077 0.040 Uiso 1 1 calc R . . . .
C21 C 0.3346(9) 0.0679(5) 0.3890(6) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.299045 0.070807 0.433508 0.041 Uiso 1 1 calc R . . . .
C13 C 1.0439(10) 0.1164(7) 0.5098(5) 0.041(3) Uani 1 1 d . . . . .
H13 H 1.117153 0.088390 0.513366 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4718(9) 0.1182(6) 0.5559(5) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.461446 0.071574 0.557146 0.046 Uiso 1 1 calc R . . . .
C4BA C 1.1223(10) 0.2646(7) 0.2334(6) 0.045(3) Uani 1 1 d . . . . .
H4BA H 1.075135 0.287141 0.195942 0.068 Uiso 1 1 calc GR . . . .
H4BB H 1.172000 0.227878 0.214502 0.068 Uiso 1 1 calc GR . . . .
H4BC H 1.180972 0.295917 0.256428 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.4189(10) 0.2458(6) 0.3580(5) 0.035(2) Uani 1 1 d . U . . .
C7 C 0.5008(9) 0.2545(6) 0.5511(5) 0.038(3) Uani 1 1 d . . . . .
H7 H 0.508612 0.301324 0.549499 0.045 Uiso 1 1 calc R . . . .
C31 C 0.8018(11) 0.2333(6) 0.1694(5) 0.042(3) Uani 1 1 d . . . . .
H31A H 0.872339 0.227735 0.137254 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.721449 0.241988 0.143540 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.792465 0.192926 0.196736 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.3286(12) 0.0097(7) 0.3552(8) 0.057(4) Uani 1 1 d . . . . .
H22 H 0.287769 -0.027100 0.375875 0.068 Uiso 1 1 calc R . . . .
C8 C 0.3944(10) 0.2264(7) 0.5800(6) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.329768 0.254010 0.598526 0.056 Uiso 1 1 calc R . . . .
C16 C 0.4744(12) 0.2410(7) 0.2929(6) 0.048(3) Uani 1 1 d . U . A 1
C35 C 0.8353(13) 0.3516(6) 0.1806(6) 0.053(3) Uani 1 1 d . . . . .
H35A H 0.867135 0.385802 0.212416 0.080 Uiso 1 1 calc GR . . . .
H35B H 0.748769 0.363414 0.163620 0.080 Uiso 1 1 calc GR . . . .
H35C H 0.893377 0.348092 0.141662 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.5102(10) 0.1795(7) 0.2694(5) 0.050(3) Uani 1 1 d . U . . .
H17 H 0.559608 0.176895 0.225898 0.060 Uiso 1 1 calc R . . A .
C0AA C 1.0372(16) 0.0508(8) 0.1327(10) 0.075(5) Uani 1 1 d . . . . .
H0AA H 0.949823 0.058223 0.150627 0.090 Uiso 1 1 calc R . . . .
H0AB H 1.054438 0.002645 0.133262 0.090 Uiso 1 1 calc R . . . .
C23 C 0.3798(12) 0.0032(8) 0.2927(9) 0.073(5) Uani 1 1 d . . . . .
H23 H 0.373860 -0.038057 0.269468 0.087 Uiso 1 1 calc R . . . .
C24 C 0.4410(12) 0.0557(9) 0.2616(7) 0.076(5) Uani 1 1 d . . . . .
H24 H 0.478755 0.049525 0.217960 0.091 Uiso 1 1 calc R . . . .
C42 C 1.0886(12) 0.1982(9) 0.3372(7) 0.081(6) Uani 1 1 d . . . . .
H42A H 1.146425 0.225406 0.366006 0.121 Uiso 1 1 calc GR . . . .
H42B H 1.137663 0.162287 0.316413 0.121 Uiso 1 1 calc GR . . . .
H42C H 1.020841 0.179513 0.365694 0.121 Uiso 1 1 calc GR . . . .
C43 C 0.7845(12) 0.3760(6) 0.3545(7) 0.054(3) Uani 1 1 d . . . . .
H43A H 0.708616 0.351325 0.337988 0.081 Uiso 1 1 calc GR . . . .
H43B H 0.782298 0.420758 0.335217 0.081 Uiso 1 1 calc GR . . . .
H43C H 0.784481 0.378423 0.404850 0.081 Uiso 1 1 calc GR . . . .
C28 C 0.3853(13) 0.3079(7) 0.3846(9) 0.068(4) Uani 1 1 d . U . . .
H28 H 0.347335 0.312735 0.428312 0.081 Uiso 1 1 calc R . . . .
C27 C 0.4139(15) 0.3668(9) 0.3386(10) 0.084(5) Uani 1 1 d . U . . .
H27 H 0.398867 0.411009 0.353022 0.101 Uiso 1 1 calc R . . . .
C26 C 0.4607(17) 0.3530(11) 0.2777(11) 0.092(6) Uani 1 1 d . U . . .
H26 H 0.471560 0.390261 0.248621 0.111 Uiso 1 1 calc R . . . .
C49 C 1.0205(12) 0.3679(8) 0.3635(8) 0.074(5) Uani 1 1 d . . . . .
H49A H 1.085432 0.332691 0.365165 0.111 Uiso 1 1 calc GR . . . .
H49B H 1.004461 0.383430 0.410299 0.111 Uiso 1 1 calc GR . . . .
H49C H 1.051940 0.404718 0.335679 0.111 Uiso 1 1 calc GR . . . .
C25 C 0.4944(14) 0.2972(9) 0.2509(9) 0.076(4) Uani 1 1 d . U . . .
H25 H 0.529917 0.294101 0.206360 0.091 Uiso 1 1 calc R . . A .
C C 1.2358(18) 0.1019(10) 0.1301(11) 0.103(7) Uani 1 1 d . . . . .
HA H 1.292963 0.064195 0.119640 0.124 Uiso 1 1 calc R . . . .
HB H 1.286513 0.138112 0.151761 0.124 Uiso 1 1 calc R . . . .
O5BA O 1.1576(19) 0.1251(12) 0.0670(12) 0.203(9) Uani 1 1 d . . . . .
C2AA C 1.124(2) 0.0818(12) 0.1724(14) 0.138(10) Uani 1 1 d . . . . .
H2AA H 1.153313 0.052127 0.210085 0.166 Uiso 1 1 calc R . . . .
H2AB H 1.084284 0.121407 0.193188 0.166 Uiso 1 1 calc R . . . .
C1BA C 1.043(3) 0.0747(15) 0.0653(15) 0.170(12) Uani 1 1 d . . . . .
H1BA H 0.961765 0.096869 0.051426 0.204 Uiso 1 1 calc R . . . .
H1BB H 1.059992 0.038272 0.032658 0.204 Uiso 1 1 calc R . . . .
C4AA C 0.881(2) 0.0767(13) 0.3039(15) 0.059(7) Uiso 0.5 1 d D . P B -1
H4AA H 0.942457 0.103523 0.331876 0.071 Uiso 0.5 1 calc R . P B -1
H4AB H 0.872193 0.096976 0.257690 0.071 Uiso 0.5 1 calc R . P B -1
C8AA C 0.782(3) -0.0279(15) 0.2966(14) 0.059(8) Uiso 0.5 1 d D . P B 2
H8AA H 0.804039 -0.073002 0.312609 0.070 Uiso 0.5 1 calc R . P B 2
H8AB H 0.722883 -0.031831 0.256016 0.070 Uiso 0.5 1 calc R . P B 2
C2BA C 0.832(2) -0.0380(12) 0.3151(12) 0.039(6) Uiso 0.5 1 d D . P B -1
H2BA H 0.85(2) -0.075(12) 0.334(11) 0.046 Uiso 0.5 1 d R . P C -1
C5AA C 0.715(3) 0.0091(9) 0.3533(15) 0.044(10) Uiso 0.5 1 d D . P B 2
H5AA H 0.620200 0.003857 0.350097 0.053 Uiso 0.5 1 calc R . P B 2
H5AB H 0.746508 -0.004799 0.399563 0.053 Uiso 0.5 1 calc R . P B 2
C1AA C 0.745(3) 0.0060(8) 0.3565(13) 0.032(8) Uiso 0.5 1 d D . P B -1
H1AA H 0.654431 -0.008940 0.349483 0.038 Uiso 0.5 1 calc R . P B -1
H1AB H 0.767169 0.001253 0.406003 0.038 Uiso 0.5 1 calc R . P B -1
C6AA C 0.827(2) 0.0713(11) 0.2724(10) 0.038(5) Uiso 0.5 1 d D . P B 2
H6AA H 0.890196 0.107933 0.269638 0.045 Uiso 0.5 1 calc R . P B 2
H6AB H 0.768679 0.072865 0.231508 0.045 Uiso 0.5 1 calc R . P B 2
C3AA C 0.930(2) 0.0072(10) 0.2980(14) 0.040(6) Uiso 0.5 1 d D . P B -1
H3AA H 0.957076 -0.001099 0.250251 0.047 Uiso 0.5 1 calc R . P B -1
H3AB H 1.005232 0.000935 0.329232 0.047 Uiso 0.5 1 calc R . P B -1
C3BA C 0.894(4) 0.0056(16) 0.278(3) 0.13(2) Uiso 0.5 1 d D . P B 2
H3BA H 0.928606 -0.009839 0.233495 0.159 Uiso 0.5 1 calc R . P B 2
H3BB H 0.962617 0.004565 0.314254 0.159 Uiso 0.5 1 calc R . P B 2
C0BA C 0.505(4) 0.0249(18) 0.0280(17) 0.213(16) Uiso 1 1 d . . . . .
H0BA H 0.465873 0.067712 0.014314 0.255 Uiso 1 1 calc R . . . .
H0BB H 0.466197 0.009068 0.071030 0.255 Uiso 1 1 calc R . . . .
C7AA C 0.685(4) 0.063(2) 0.093(2) 0.27(2) Uiso 1 1 d . . . . .
H7AA H 0.653966 0.039994 0.133995 0.406 Uiso 1 1 calc GR . . . .
H7AB H 0.651822 0.108072 0.091963 0.406 Uiso 1 1 calc GR . . . .
H7AC H 0.779338 0.063596 0.094327 0.406 Uiso 1 1 calc GR . . . .
C9AA C 0.642(4) 0.029(2) 0.034(2) 0.242(18) Uiso 1 1 d . . . . .
H9AA H 0.678017 -0.016189 0.034851 0.290 Uiso 1 1 calc R . . . .
H9AB H 0.674898 0.051912 -0.007001 0.290 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
U1 O2 2.524(8) . ?
U1 O1 2.334(6) . ?
U1 C6 2.818(9) . ?
U1 C1 2.540(10) . ?
U1 C5 2.829(9) . ?
U1 C4 2.538(9) . ?
U1 C19 2.787(9) . ?
U1 C20 2.517(8) . ?
U1 C18 2.853(9) . ?
U1 C15 2.760(11) . ?
U1 C16 2.827(13) . ?
U1 C17 2.623(9) . ?
P1 O1 1.505(7) . ?
P1 N3 1.634(8) . ?
P1 N2 1.629(8) . ?
P1 N1 1.605(10) . ?
O2 C4AA 1.486(19) . ?
O2 C5AA 1.425(17) . ?
O2 C1AA 1.444(16) . ?
O2 C6AA 1.492(17) . ?
C3 C2 1.432(14) . ?
C3 C4 1.449(13) . ?
C3 C14 1.413(13) . ?
N3 C31 1.476(14) . ?
N3 C35 1.430(14) . ?
C2 C1 1.453(13) . ?
C2 C11 1.398(12) . ?
C6 C1 1.462(13) . ?
C6 C5 1.409(14) . ?
C6 C7 1.418(14) . ?
C5 C4 1.462(13) . ?
C5 C10 1.412(13) . ?
N2 C4BA 1.471(12) . ?
N2 C42 1.452(13) . ?
C9 C10 1.350(15) . ?
C9 C8 1.412(17) . ?
C19 C20 1.437(14) . ?
C19 C18 1.440(14) . ?
C19 C21 1.396(14) . ?
C14 C13 1.388(15) . ?
C20 C15 1.442(14) . ?
N1 C43 1.459(14) . ?
N1 C49 1.462(15) . ?
C12 C11 1.374(15) . ?
C12 C13 1.378(17) . ?
C18 C17 1.454(17) . ?
C18 C24 1.44(2) . ?
C21 C22 1.349(17) . ?
C15 C16 1.404(16) . ?
C15 C28 1.403(18) . ?
C7 C8 1.374(15) . ?
C22 C23 1.34(2) . ?
C16 C17 1.379(18) . ?
C16 C25 1.417(19) . ?
C0AA C2AA 1.33(3) . ?
C0AA C1BA 1.40(3) . ?
C23 C24 1.38(2) . ?
C28 C27 1.52(2) . ?
C27 C26 1.32(2) . ?
C26 C25 1.29(2) . ?
C O5BA 1.53(2) . ?
C C2AA 1.50(2) . ?
O5BA C1BA 1.56(3) . ?
C4AA C3AA 1.50(2) . ?
C8AA C5AA 1.51(2) . ?
C8AA C3BA 1.41(3) . ?
C2BA C1AA 1.52(2) . ?
C2BA C3AA 1.41(2) . ?
C6AA C3BA 1.50(3) . ?
C0BA C0BA 1.49(6) 3_655 ?
C0BA C9AA 1.42(4) . ?
C7AA C9AA 1.39(4) . ?

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
O2 U1 C6 132.3(3) . . ?
O2 U1 C1 125.8(3) . . ?
O2 U1 C5 108.4(3) . . ?
O2 U1 C4 78.7(3) . . ?
O2 U1 C19 95.4(3) . . ?
O2 U1 C18 77.7(3) . . ?
O2 U1 C15 137.6(3) . . ?
O2 U1 C16 114.8(3) . . ?
O2 U1 C17 86.6(4) . . ?
O1 U1 O2 78.4(2) . . ?
O1 U1 C6 117.3(3) . . ?
O1 U1 C1 86.5(3) . . ?
O1 U1 C5 136.7(2) . . ?
O1 U1 C4 122.3(3) . . ?
O1 U1 C19 138.8(3) . . ?
O1 U1 C20 137.1(3) . . ?
O1 U1 C18 111.1(3) . . ?
O1 U1 C15 106.1(3) . . ?
O1 U1 C16 84.5(3) . . ?
O1 U1 C17 84.9(3) . . ?
C6 U1 C5 28.9(3) . . ?
C6 U1 C18 126.4(3) . . ?
C6 U1 C16 111.6(3) . . ?
C1 U1 C6 31.1(3) . . ?
C1 U1 C5 54.3(3) . . ?
C1 U1 C19 126.9(3) . . ?
C1 U1 C18 154.1(3) . . ?
C1 U1 C15 96.6(3) . . ?
C1 U1 C16 115.1(4) . . ?
C1 U1 C17 143.8(4) . . ?
C5 U1 C18 112.0(3) . . ?
C4 U1 C6 54.4(3) . . ?
C4 U1 C1 66.5(3) . . ?
C4 U1 C5 31.0(3) . . ?
C4 U1 C19 95.5(3) . . ?
C4 U1 C18 114.5(3) . . ?
C4 U1 C15 126.1(3) . . ?
C4 U1 C16 152.8(3) . . ?
C4 U1 C17 144.8(4) . . ?
C19 U1 C6 97.1(3) . . ?
C19 U1 C5 84.1(3) . . ?
C19 U1 C18 29.6(3) . . ?
C19 U1 C16 61.0(3) . . ?
C20 U1 O2 126.2(3) . . ?
C20 U1 C6 74.5(3) . . ?
C20 U1 C1 99.9(3) . . ?
C20 U1 C5 74.1(3) . . ?
C20 U1 C4 98.6(3) . . ?
C20 U1 C19 30.9(3) . . ?
C20 U1 C18 54.3(3) . . ?
C20 U1 C15 31.3(3) . . ?
C20 U1 C16 54.2(3) . . ?
C20 U1 C17 65.0(3) . . ?
C15 U1 C6 84.2(3) . . ?
C15 U1 C5 96.8(3) . . ?
C15 U1 C19 53.1(3) . . ?
C15 U1 C18 61.1(3) . . ?
C15 U1 C16 29.1(3) . . ?
C16 U1 C5 125.6(3) . . ?
C16 U1 C18 51.5(4) . . ?
C17 U1 C6 136.4(3) . . ?
C17 U1 C5 137.0(3) . . ?
C17 U1 C19 53.9(3) . . ?
C17 U1 C18 30.4(4) . . ?
C17 U1 C15 52.8(4) . . ?
C17 U1 C16 29.0(4) . . ?
O1 P1 N3 109.5(4) . . ?
O1 P1 N2 108.2(4) . . ?
O1 P1 N1 112.8(5) . . ?
N2 P1 N3 107.9(4) . . ?
N1 P1 N3 106.7(5) . . ?
N1 P1 N2 111.6(5) . . ?
C4AA O2 U1 125.6(11) . . ?
C5AA O2 U1 120.8(12) . . ?
C5AA O2 C6AA 107.0(15) . . ?
C1AA O2 U1 128.8(10) . . ?
C1AA O2 C4AA 101.6(15) . . ?
C6AA O2 U1 128.2(10) . . ?
P1 O1 U1 165.0(5) . . ?
C2 C3 U1 76.4(5) . . ?
C2 C3 C4 118.3(9) . . ?
C4 C3 U1 60.4(5) . . ?
C14 C3 U1 136.2(6) . . ?
C14 C3 C2 118.2(9) . . ?
C14 C3 C4 123.5(10) . . ?
C31 N3 P1 117.8(7) . . ?
C35 N3 P1 126.7(8) . . ?
C35 N3 C31 113.2(9) . . ?
C3 C2 U1 75.3(5) . . ?
C3 C2 C1 117.2(8) . . ?
C1 C2 U1 60.0(5) . . ?
C11 C2 U1 136.8(6) . . ?
C11 C2 C3 118.4(9) . . ?
C11 C2 C1 124.5(10) . . ?
C1 C6 U1 63.9(5) . . ?
C5 C6 U1 76.0(6) . . ?
C5 C6 C1 118.0(9) . . ?
C5 C6 C7 118.2(9) . . ?
C7 C6 U1 130.1(6) . . ?
C7 C6 C1 123.7(10) . . ?
C2 C1 U1 90.3(6) . . ?
C2 C1 C6 115.7(9) . . ?
C6 C1 U1 85.0(6) . . ?
C6 C5 U1 75.1(6) . . ?
C6 C5 C4 118.0(9) . . ?
C6 C5 C10 119.5(10) . . ?
C4 C5 U1 63.4(5) . . ?
C10 C5 U1 130.8(6) . . ?
C10 C5 C4 122.4(10) . . ?
C3 C4 U1 89.8(6) . . ?
C3 C4 C5 115.2(9) . . ?
C5 C4 U1 85.6(5) . . ?
C4BA N2 P1 121.2(7) . . ?
C42 N2 P1 121.4(7) . . ?
C42 N2 C4BA 114.3(8) . . ?
C10 C9 C8 119.0(10) . . ?
C20 C19 U1 64.1(5) . . ?
C20 C19 C18 118.2(10) . . ?
C18 C19 U1 77.8(5) . . ?
C21 C19 U1 127.7(6) . . ?
C21 C19 C20 122.6(10) . . ?
C21 C19 C18 119.1(11) . . ?
C13 C14 C3 121.0(11) . . ?
C19 C20 U1 84.9(5) . . ?
C19 C20 C15 118.8(9) . . ?
C15 C20 U1 83.7(6) . . ?
C43 N1 P1 119.8(8) . . ?
C43 N1 C49 114.6(10) . . ?
C49 N1 P1 124.0(9) . . ?
C11 C12 C13 119.7(10) . . ?
C19 C18 U1 72.7(5) . . ?
C19 C18 C17 116.2(11) . . ?
C19 C18 C24 115.5(12) . . ?
C17 C18 U1 66.0(5) . . ?
C24 C18 U1 130.3(8) . . ?
C24 C18 C17 128.2(11) . . ?
C12 C11 C2 122.3(11) . . ?
C22 C21 C19 122.5(12) . . ?
C12 C13 C14 120.4(10) . . ?
C9 C10 C5 121.9(11) . . ?
C20 C15 U1 65.0(5) . . ?
C16 C15 U1 78.1(7) . . ?
C16 C15 C20 118.8(10) . . ?
C28 C15 U1 127.7(8) . . ?
C28 C15 C20 120.9(11) . . ?
C28 C15 C16 120.2(12) . . ?
C8 C7 C6 120.4(12) . . ?
C23 C22 C21 120.7(14) . . ?
C7 C8 C9 121.1(11) . . ?
C15 C16 U1 72.8(7) . . ?
C15 C16 C25 122.1(14) . . ?
C17 C16 U1 67.3(6) . . ?
C17 C16 C15 118.7(11) . . ?
C17 C16 C25 119.2(14) . . ?
C25 C16 U1 131.9(9) . . ?
C18 C17 U1 83.6(6) . . ?
C16 C17 U1 83.7(7) . . ?
C16 C17 C18 121.0(11) . . ?
C2AA C0AA C1BA 109.6(17) . . ?
C22 C23 C24 121.0(13) . . ?
C23 C24 C18 121.2(12) . . ?
C15 C28 C27 115.6(15) . . ?
C26 C27 C28 116.1(17) . . ?
C25 C26 C27 131(2) . . ?
C26 C25 C16 115.0(18) . . ?
C2AA C O5BA 96.7(17) . . ?
C O5BA C1BA 101.9(19) . . ?
C0AA C2AA C 110(2) . . ?
C0AA C1BA O5BA 104.8(19) . . ?
O2 C4AA C3AA 108.3(18) . . ?
C3BA C8AA C5AA 110(3) . . ?
C3AA C2BA C1AA 100.8(19) . . ?
O2 C5AA C8AA 99.6(18) . . ?
O2 C1AA C2BA 112.7(17) . . ?
O2 C6AA C3BA 103(2) . . ?
C2BA C3AA C4AA 110(2) . . ?
C8AA C3BA C6AA 93(3) . . ?
C9AA C0BA C0BA 99(4) . 3_655 ?
C7AA C9AA C0BA 113(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
