#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:58:28 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129080
loop_
_publ_author_name
'Guo, Zhifang'
'Blair, Victoria L.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 A simple one-pot route to stable formamidinatoiodidolanthanoid(III)
 complexes from lanthanoid metals.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11513
_journal_page_last               11516
_journal_paper_doi               10.1039/d1cc04080d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C37 H59 I2 Lu N2 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C45 H75 I2 Lu N2 O5'
_chemical_formula_weight         1152.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-09-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.391(2)
_cell_angle_beta                 106.182(3)
_cell_angle_gamma                97.937(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6323(3)
_cell_length_b                   13.4896(3)
_cell_length_c                   16.2376(5)
_cell_measurement_reflns_used    14797
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      30.0900
_cell_measurement_theta_min      2.5110
_cell_volume                     2368.45(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  39.00   0.50    1.77    --    4.01-102.00-107.00  112
  2  ω    -17.00  30.00   0.50    1.77    --   -5.11-102.00-107.00   94
  3  ω     -9.00  77.00   0.50    1.77    --    4.01  38.00   0.00  172
  4  ω    -26.00  38.00   0.50    1.77    --    4.01 -99.00 -60.00  128
  5  ω    -69.00  27.00   0.50    1.77    --    4.01 -77.00-180.00  192
  6  ω    -26.00  38.00   0.50    1.77    --    4.01 -99.00  90.00  128
  7  ω     -9.00  77.00   0.50    1.77    --    4.01  38.00 -90.00  172
  8  ω    -26.00  28.00   0.50    1.77    --   -5.11 -99.00-150.00  108
  9  ω    -77.00 -15.00   0.50    1.77    --   -5.11 -57.00 -90.00  124
 10  ω    -24.00  20.00   0.50    1.77    --   -5.11 -99.00  30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0600188000
_diffrn_orient_matrix_UB_12      0.0019910000
_diffrn_orient_matrix_UB_13      -0.0249139000
_diffrn_orient_matrix_UB_21      -0.0202555000
_diffrn_orient_matrix_UB_22      -0.0040815000
_diffrn_orient_matrix_UB_23      0.0368857000
_diffrn_orient_matrix_UB_31      0.0132615000
_diffrn_orient_matrix_UB_32      0.0541345000
_diffrn_orient_matrix_UB_33      0.0135988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.526
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.938
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8330
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0879P)²+1.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6900
_reflns_number_total             8330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04080d2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7129070--7129084.cif.'
_cod_database_code               7129080
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         LuICHNO
_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.
;
_shelx_estimated_absorpt_t_max   0.725
_shelx_estimated_absorpt_t_min   0.547
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_olex2_refinement_description
;
1. Restrained distances
 I2-Lu1 \\sim Lu1-I2A
 with sigma of 0.02
 I1A-Lu1 \\sim Lu1-I1
 with sigma of 0.02
2. Rigid bond restraints
 I1A, I1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I2A, I2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
I1A \\sim I1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
I2A \\sim I2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Sof(I2)=1-FVAR(2)
 Sof(I2A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C23(H23), C10(H10), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C30(H30A,H30B), C29(H29A,H29B), C36(H36A,H36B), C31(H31A,
 H31B), C26(H26A,H26B), C34(H34A,H34B), C35(H35A,H35B), C43(H43A,H43B),
 C45(H45A,H45B), C33(H33A,H33B), C42(H42A,H42B), C32(H32A,H32B), C39(H39A,H39B),
  C44(H44A,H44B), C27(H27A,H27B), C28(H28A,H28B), C40(H40A,H40B), C38(H38A,
 H38B), C41(H41A,H41B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C21(H21), C7(H7), C19(H19), C20(H20)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C1(H1A,H1B,H1C),
 C24(H24A,H24B,H24C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C12(H12A,H12B,
 H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.227
_oxdiff_exptl_absorpt_empirical_full_min 0.237
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Lu1 Lu 0.29563(2) 0.20326(2) 0.33134(2) 0.02878(12) Uani 1 1 d D . . . .
I1 I 0.20101(9) 0.37095(4) 0.41809(8) 0.0326(2) Uani 0.977(4) 1 d D U P A 2
I2 I 0.44005(8) 0.04898(4) 0.28562(7) 0.0347(2) Uani 0.981(3) 1 d D U P A 3
O1 O 0.2546(4) 0.1026(3) 0.4297(3) 0.0343(10) Uani 1 1 d . . . . .
O2 O 0.4660(4) 0.2590(3) 0.4651(3) 0.0357(10) Uani 1 1 d . . . . .
N2 N 0.1973(5) 0.2164(4) 0.1888(3) 0.0292(11) Uani 1 1 d . . . . .
O3 O 0.4374(4) 0.3266(3) 0.3044(3) 0.0337(10) Uani 1 1 d . . . . .
O5 O 0.8225(5) 0.4990(3) 0.2773(4) 0.0497(13) Uani 1 1 d . . . . .
N1 N 0.0966(5) 0.1117(4) 0.2507(3) 0.0298(11) Uani 1 1 d . . . . .
C13 C 0.0983(6) 0.1517(4) 0.1819(4) 0.0274(13) Uani 1 1 d . . . . .
C14 C 0.2055(6) 0.2625(4) 0.1152(4) 0.0315(14) Uani 1 1 d . . . . .
C37 C 0.5083(7) 0.3051(5) 0.2451(5) 0.0358(15) Uani 1 1 d . . . . .
H37A H 0.464227 0.245435 0.196931 0.043 Uiso 1 1 calc R U . . .
H37B H 0.588401 0.291220 0.276737 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4589(7) 0.2887(5) 0.5529(4) 0.0399(16) Uani 1 1 d . . . . .
H30A H 0.387492 0.245937 0.560142 0.048 Uiso 1 1 calc R U . . .
H30B H 0.451642 0.361464 0.565502 0.048 Uiso 1 1 calc R U . . .
C6 C -0.2136(6) -0.1055(5) 0.2341(4) 0.0350(15) Uani 1 1 d . . . . .
H6 H -0.282866 -0.154847 0.229765 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1650(7) 0.3545(5) 0.1066(4) 0.0352(15) Uani 1 1 d . . . . .
C29 C 0.3301(7) 0.0369(6) 0.4718(5) 0.0443(18) Uani 1 1 d . . . . .
H29A H 0.416639 0.072165 0.495336 0.053 Uiso 1 1 calc R U . . .
H29B H 0.323752 -0.027034 0.429576 0.053 Uiso 1 1 calc R U . . .
C9 C -0.0105(6) 0.0393(4) 0.2444(4) 0.0295(14) Uani 1 1 d . . . . .
O4 O 0.5106(7) 0.6921(4) 0.1622(5) 0.074(2) Uani 1 1 d . . . . .
C4 C -0.1158(6) 0.0714(5) 0.2547(4) 0.0321(14) Uani 1 1 d . . . . .
C36 C 0.5242(7) 0.4025(5) 0.2096(5) 0.0426(17) Uani 1 1 d . . . . .
H36A H 0.598411 0.410804 0.190901 0.051 Uiso 1 1 calc R U . . .
H36B H 0.452355 0.402950 0.159777 0.051 Uiso 1 1 calc R U . . .
C5 C -0.2170(7) -0.0008(5) 0.2481(4) 0.0347(15) Uani 1 1 d . . . . .
H5 H -0.289493 0.021009 0.253079 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0062(7) -0.0662(5) 0.2322(5) 0.0351(15) Uani 1 1 d . . . . .
C15 C 0.2565(7) 0.2151(5) 0.0545(4) 0.0358(15) Uani 1 1 d . . . . .
C16 C 0.2890(6) 0.1100(5) 0.0563(4) 0.0355(15) Uani 1 1 d . . . . .
H16 H 0.299421 0.097652 0.116832 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5756(7) 0.2720(6) 0.6126(5) 0.0454(18) Uani 1 1 d . . . . .
H31A H 0.570113 0.199678 0.618330 0.054 Uiso 1 1 calc R U . . .
H31B H 0.597625 0.316823 0.671606 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1463(7) 0.1005(5) 0.4604(5) 0.0376(15) Uani 1 1 d . . . . .
H26A H 0.070227 0.079910 0.410253 0.045 Uiso 1 1 calc R U . . .
H26B H 0.147096 0.168566 0.494645 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1810(7) 0.4003(5) 0.0392(5) 0.0407(17) Uani 1 1 d . . . . .
H21 H 0.152882 0.462239 0.032429 0.049 Uiso 1 1 calc R U . . .
C23 C 0.0989(7) 0.4044(5) 0.1659(5) 0.0384(16) Uani 1 1 d . . . . .
H23 H 0.113357 0.373454 0.218924 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1056(7) -0.1054(5) 0.2177(6) 0.0457(19) Uani 1 1 d . . . . .
H10 H 0.175812 -0.046027 0.239481 0.055 Uiso 1 1 calc R U . . .
C7 C -0.1082(7) -0.1350(5) 0.2267(5) 0.0383(16) Uani 1 1 d . . . . .
H7 H -0.105539 -0.205894 0.217458 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2734(7) 0.2652(5) -0.0115(4) 0.0384(16) Uani 1 1 d . . . . .
H19 H 0.310479 0.234722 -0.051815 0.046 Uiso 1 1 calc R U . . .
C2 C -0.1279(7) 0.1841(5) 0.2707(5) 0.0361(15) Uani 1 1 d . . . . .
H2 H -0.048345 0.226878 0.274760 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4068(7) 0.0989(6) 0.0347(5) 0.0459(18) Uani 1 1 d . . . . .
H18A H 0.395908 0.103474 -0.026562 0.069 Uiso 1 1 calc R U . . .
H18B H 0.426782 0.032339 0.043328 0.069 Uiso 1 1 calc R U . . .
H18C H 0.473344 0.153760 0.073350 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2384(7) 0.3567(5) -0.0196(5) 0.0427(17) Uani 1 1 d . . . . .
H20 H 0.252433 0.390120 -0.064010 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4454(9) 0.4374(5) 0.3283(6) 0.054(2) Uani 1 1 d . . . . .
H34A H 0.473289 0.461320 0.392913 0.065 Uiso 1 1 calc R U . . .
H34B H 0.364878 0.455622 0.304361 0.065 Uiso 1 1 calc R U . . .
C3 C -0.1545(8) 0.2151(5) 0.3574(5) 0.0452(18) Uani 1 1 d . . . . .
H3A H -0.232829 0.174690 0.354559 0.068 Uiso 1 1 calc R U . . .
H3B H -0.158185 0.288056 0.367760 0.068 Uiso 1 1 calc R U . . .
H3C H -0.089529 0.202416 0.405505 0.068 Uiso 1 1 calc R U . . .
C35 C 0.5362(8) 0.4846(5) 0.2890(5) 0.0433(17) Uani 1 1 d . . . . .
H35A H 0.619895 0.499872 0.330656 0.052 Uiso 1 1 calc R U . . .
H35B H 0.515730 0.548540 0.271393 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1848(8) 0.0277(5) -0.0072(5) 0.0462(18) Uani 1 1 d . . . . .
H17A H 0.108476 0.035731 0.005218 0.069 Uiso 1 1 calc R U . . .
H17B H 0.201748 -0.040126 -0.000010 0.069 Uiso 1 1 calc R U . . .
H17C H 0.177347 0.034512 -0.067505 0.069 Uiso 1 1 calc R U . . .
C1 C -0.2260(8) 0.2048(5) 0.1953(5) 0.0456(18) Uani 1 1 d . . . . .
H1A H -0.208484 0.183164 0.140198 0.068 Uiso 1 1 calc R U . . .
H1B H -0.227248 0.278220 0.204900 0.068 Uiso 1 1 calc R U . . .
H1C H -0.305562 0.166416 0.192164 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8799(9) 0.6681(5) 0.3581(5) 0.053(2) Uani 1 1 d . . . . .
H43A H 0.920451 0.737085 0.356619 0.064 Uiso 1 1 calc R U . . .
H43B H 0.818041 0.675227 0.388803 0.064 Uiso 1 1 calc R U . . .
C45 C 0.9012(8) 0.4984(6) 0.3620(6) 0.053(2) Uani 1 1 d . . . . .
H45A H 0.958326 0.451334 0.357125 0.063 Uiso 1 1 calc R U . . .
H45B H 0.853099 0.475793 0.399481 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5935(7) 0.2829(7) 0.4701(6) 0.058(2) Uani 1 1 d . . . . .
H33A H 0.609680 0.344736 0.446466 0.069 Uiso 1 1 calc R U . . .
H33B H 0.615771 0.225106 0.435698 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1425(9) 0.5209(6) 0.1972(6) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.231909 0.537075 0.218529 0.088 Uiso 1 1 calc R U . . .
H24B H 0.110307 0.545665 0.244775 0.088 Uiso 1 1 calc R U . . .
H24C H 0.113233 0.554409 0.148241 0.088 Uiso 1 1 calc R U . . .
C42 C 0.8232(9) 0.6026(5) 0.2665(5) 0.0484(19) Uani 1 1 d . . . . .
H42A H 0.739181 0.612960 0.240575 0.058 Uiso 1 1 calc R U . . .
H42B H 0.872256 0.619530 0.227880 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6654(8) 0.3011(7) 0.5648(6) 0.055(2) Uani 1 1 d . . . . .
H32A H 0.705648 0.374002 0.587233 0.066 Uiso 1 1 calc R U . . .
H32B H 0.728854 0.258509 0.573177 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1402(8) -0.1865(6) 0.2682(6) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.143663 -0.163119 0.329427 0.082 Uiso 1 1 calc R U . . .
H11B H 0.220229 -0.199277 0.265951 0.082 Uiso 1 1 calc R U . . .
H11C H 0.079090 -0.249803 0.242215 0.082 Uiso 1 1 calc R U . . .
C39 C 0.3979(8) 0.6502(6) 0.0143(6) 0.056(2) Uani 1 1 d . . . . .
H39A H 0.329371 0.597430 -0.026801 0.067 Uiso 1 1 calc R U . . .
H39B H 0.452595 0.675714 -0.017944 0.067 Uiso 1 1 calc R U . . .
C25 C -0.0353(8) 0.3805(6) 0.1192(6) 0.057(2) Uani 1 1 d . . . . .
H25A H -0.052114 0.411533 0.067606 0.086 Uiso 1 1 calc R U . . .
H25B H -0.078610 0.408176 0.158779 0.086 Uiso 1 1 calc R U . . .
H25C H -0.063205 0.306090 0.100512 0.086 Uiso 1 1 calc R U . . .
C44 C 0.9715(8) 0.6085(6) 0.4012(6) 0.058(2) Uani 1 1 d . . . . .
H44A H 0.991280 0.625016 0.465859 0.069 Uiso 1 1 calc R U . . .
H44B H 1.047611 0.621058 0.385246 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1560(9) 0.0226(9) 0.5171(8) 0.079(3) Uani 1 1 d . . . . .
H27A H 0.129301 0.045195 0.568729 0.095 Uiso 1 1 calc R U . . .
H27B H 0.104134 -0.044201 0.483552 0.095 Uiso 1 1 calc R U . . .
C28 C 0.2824(10) 0.0137(9) 0.5446(8) 0.079(3) Uani 1 1 d . . . . .
H28A H 0.290127 -0.056309 0.553294 0.095 Uiso 1 1 calc R U . . .
H28B H 0.327695 0.063257 0.600256 0.095 Uiso 1 1 calc R U . . .
C40 C 0.3527(10) 0.7366(8) 0.0598(7) 0.070(3) Uani 1 1 d . . . . .
H40A H 0.350822 0.793865 0.028530 0.084 Uiso 1 1 calc R U . . .
H40B H 0.269625 0.712633 0.062301 0.084 Uiso 1 1 calc R U . . .
C38 C 0.4649(9) 0.6103(6) 0.0895(6) 0.057(2) Uani 1 1 d . . . . .
H38A H 0.409534 0.555946 0.101697 0.068 Uiso 1 1 calc R U . . .
H38B H 0.532756 0.580856 0.076227 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4391(11) 0.7686(7) 0.1472(7) 0.080(3) Uani 1 1 d . . . . .
H41A H 0.492471 0.834739 0.152621 0.096 Uiso 1 1 calc R U . . .
H41B H 0.395141 0.777742 0.191201 0.096 Uiso 1 1 calc R U . . .
C12 C 0.0878(12) -0.1437(11) 0.1226(8) 0.095(4) Uani 1 1 d . . . . .
H12A H 0.021270 -0.203685 0.099601 0.143 Uiso 1 1 calc R U . . .
H12B H 0.163176 -0.162954 0.115283 0.143 Uiso 1 1 calc R U . . .
H12C H 0.067405 -0.089752 0.090578 0.143 Uiso 1 1 calc R U . . .
H13 H 0.029(6) 0.143(4) 0.134(4) 0.012(13) Uiso 1 1 d . . . . .
I1A I 0.160(4) 0.3602(17) 0.382(3) 0.0312(14) Uani 0.023(4) 1 d D U P A 1
I2A I 0.396(4) 0.0392(17) 0.248(3) 0.0330(14) Uani 0.019(3) 1 d D U P A 4
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'
Lu Lu -0.4720 5.8584 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 I1 89.62(11) . . ?
O1 Lu1 I2 85.54(11) . . ?
O1 Lu1 O2 73.59(16) . . ?
O1 Lu1 N1 79.04(17) . . ?
O1 Lu1 I1A 94.3(6) . . ?
O1 Lu1 I2A 90.6(6) . . ?
O2 Lu1 I1 82.10(10) . . ?
O2 Lu1 I2 83.88(10) . . ?
O2 Lu1 I1A 94.1(10) . . ?
O2 Lu1 I2A 96.5(11) . . ?
N2 Lu1 I1 95.51(12) . . ?
N2 Lu1 I2 97.13(12) . . ?
N2 Lu1 O1 136.03(17) . . ?
N2 Lu1 O2 150.38(17) . . ?
N2 Lu1 O3 77.25(17) . . ?
N2 Lu1 N1 57.18(18) . . ?
N2 Lu1 I1A 84.4(9) . . ?
N2 Lu1 I2A 85.4(10) . . ?
O3 Lu1 I1 89.45(10) . . ?
O3 Lu1 I2 87.39(10) . . ?
O3 Lu1 O1 146.60(16) . . ?
O3 Lu1 O2 73.22(16) . . ?
O3 Lu1 N1 134.36(17) . . ?
O3 Lu1 I1A 91.7(5) . . ?
O3 Lu1 I2A 89.6(5) . . ?
N1 Lu1 I1 92.30(12) . . ?
N1 Lu1 I2 99.68(12) . . ?
N1 Lu1 O2 152.05(17) . . ?
N1 Lu1 I1A 82.3(9) . . ?
N1 Lu1 I2A 89.2(9) . . ?
C29 O1 Lu1 127.1(4) . . ?
C29 O1 C26 109.0(5) . . ?
C26 O1 Lu1 123.9(4) . . ?
C30 O2 Lu1 126.4(4) . . ?
C30 O2 C33 107.4(6) . . ?
C33 O2 Lu1 125.7(4) . . ?
C13 N2 Lu1 93.8(4) . . ?
C13 N2 C14 119.8(5) . . ?
C14 N2 Lu1 146.3(4) . . ?
C37 O3 Lu1 124.9(3) . . ?
C37 O3 C34 109.5(5) . . ?
C34 O3 Lu1 124.2(4) . . ?
C45 O5 C42 109.8(6) . . ?
C13 N1 Lu1 91.9(4) . . ?
C13 N1 C9 118.1(5) . . ?
C9 N1 Lu1 149.9(4) . . ?
N2 C13 N1 117.1(6) . . ?
N2 C13 H13 120(3) . . ?
N1 C13 H13 122(3) . . ?
C22 C14 N2 120.0(6) . . ?
C15 C14 N2 119.2(5) . . ?
C15 C14 C22 120.7(6) . . ?
O3 C37 H37A 110.9 . . ?
O3 C37 H37B 110.9 . . ?
O3 C37 C36 104.2(5) . . ?
H37A C37 H37B 108.9 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
O2 C30 H30A 110.7 . . ?
O2 C30 H30B 110.7 . . ?
O2 C30 C31 105.3(6) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C7 C6 C5 118.5(6) . . ?
C14 C22 C23 122.8(6) . . ?
C21 C22 C14 118.9(7) . . ?
C21 C22 C23 118.2(6) . . ?
O1 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
O1 C29 C28 105.8(6) . . ?
H29A C29 H29B 108.7 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
C4 C9 N1 121.5(5) . . ?
C4 C9 C8 119.4(6) . . ?
C8 C9 N1 118.9(6) . . ?
C38 O4 C41 108.0(7) . . ?
C9 C4 C2 123.3(6) . . ?
C5 C4 C9 119.7(6) . . ?
C5 C4 C2 117.0(6) . . ?
C37 C36 H36A 111.4 . . ?
C37 C36 H36B 111.4 . . ?
H36A C36 H36B 109.3 . . ?
C35 C36 C37 101.7(6) . . ?
C35 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C9 C8 C10 121.4(6) . . ?
C7 C8 C9 118.8(6) . . ?
C7 C8 C10 119.6(6) . . ?
C14 C15 C16 122.0(6) . . ?
C14 C15 C19 118.3(6) . . ?
C19 C15 C16 119.6(6) . . ?
C15 C16 H16 107.9 . . ?
C15 C16 C18 113.9(6) . . ?
C15 C16 C17 110.0(6) . . ?
C18 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 109.1(6) . . ?
C30 C31 H31A 111.5 . . ?
C30 C31 H31B 111.5 . . ?
C30 C31 C32 101.6(6) . . ?
H31A C31 H31B 109.3 . . ?
C32 C31 H31A 111.5 . . ?
C32 C31 H31B 111.5 . . ?
O1 C26 H26A 110.8 . . ?
O1 C26 H26B 110.8 . . ?
O1 C26 C27 104.6(6) . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.1(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C23 H23 107.9 . . ?
C22 C23 C24 113.9(6) . . ?
C24 C23 H23 107.9 . . ?
C25 C23 C22 109.3(6) . . ?
C25 C23 H23 107.9 . . ?
C25 C23 C24 109.7(6) . . ?
C8 C10 H10 107.4 . . ?
C11 C10 C8 112.8(7) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 C8 111.5(7) . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 110.2(7) . . ?
C6 C7 C8 122.7(6) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C15 C19 H19 119.0 . . ?
C20 C19 C15 122.0(7) . . ?
C20 C19 H19 119.0 . . ?
C4 C2 H2 108.1 . . ?
C3 C2 C4 110.7(5) . . ?
C3 C2 H2 108.1 . . ?
C1 C2 C4 111.2(6) . . ?
C1 C2 H2 108.1 . . ?
C1 C2 C3 110.5(6) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.7(6) . . ?
C19 C20 H20 120.6 . . ?
O3 C34 H34A 110.6 . . ?
O3 C34 H34B 110.6 . . ?
O3 C34 C35 105.6(6) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C36 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
C34 C35 C36 103.1(6) . . ?
C34 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H43A C43 H43B 109.2 . . ?
C42 C43 H43A 111.2 . . ?
C42 C43 H43B 111.2 . . ?
C44 C43 H43A 111.2 . . ?
C44 C43 H43B 111.2 . . ?
C44 C43 C42 102.6(6) . . ?
O5 C45 H45A 110.4 . . ?
O5 C45 H45B 110.4 . . ?
O5 C45 C44 106.4(6) . . ?
H45A C45 H45B 108.6 . . ?
C44 C45 H45A 110.4 . . ?
C44 C45 H45B 110.4 . . ?
O2 C33 H33A 110.4 . . ?
O2 C33 H33B 110.4 . . ?
O2 C33 C32 106.5(7) . . ?
H33A C33 H33B 108.6 . . ?
C32 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C42 C43 105.1(6) . . ?
O5 C42 H42A 110.7 . . ?
O5 C42 H42B 110.7 . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C33 C32 C31 106.5(7) . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H39A C39 H39B 109.3 . . ?
C40 C39 H39A 111.5 . . ?
C40 C39 H39B 111.5 . . ?
C38 C39 H39A 111.5 . . ?
C38 C39 H39B 111.5 . . ?
C38 C39 C40 101.6(7) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C43 C44 C45 101.0(7) . . ?
C43 C44 H44A 111.6 . . ?
C43 C44 H44B 111.6 . . ?
C45 C44 H44A 111.6 . . ?
C45 C44 H44B 111.6 . . ?
H44A C44 H44B 109.4 . . ?
C26 C27 H27A 110.4 . . ?
C26 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 C26 106.7(7) . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C27 C28 C29 105.2(8) . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 C39 105.1(8) . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
O4 C38 C39 107.7(6) . . ?
O4 C38 H38A 110.2 . . ?
O4 C38 H38B 110.2 . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
O4 C41 C40 108.6(8) . . ?
O4 C41 H41A 110.0 . . ?
O4 C41 H41B 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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
Lu1 I1 2.9706(5) . ?
Lu1 I2 2.9768(5) . ?
Lu1 O1 2.362(4) . ?
Lu1 O2 2.422(5) . ?
Lu1 N2 2.327(5) . ?
Lu1 O3 2.359(4) . ?
Lu1 N1 2.365(5) . ?
Lu1 I1A 2.954(15) . ?
Lu1 I2A 2.953(16) . ?
O1 C29 1.451(8) . ?
O1 C26 1.477(8) . ?
O2 C30 1.444(8) . ?
O2 C33 1.450(9) . ?
N2 C13 1.312(8) . ?
N2 C14 1.453(8) . ?
O3 C37 1.452(8) . ?
O3 C34 1.464(8) . ?
O5 C45 1.426(10) . ?
O5 C42 1.436(8) . ?
N1 C13 1.320(8) . ?
N1 C9 1.441(8) . ?
C13 H13 0.93(6) . ?
C14 C22 1.402(9) . ?
C14 C15 1.398(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.526(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.502(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.401(9) . ?
C6 C7 1.371(10) . ?
C22 C21 1.385(9) . ?
C22 C23 1.522(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.497(11) . ?
C9 C4 1.397(9) . ?
C9 C8 1.415(8) . ?
O4 C38 1.398(11) . ?
O4 C41 1.422(11) . ?
C4 C5 1.388(9) . ?
C4 C2 1.533(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.516(9) . ?
C5 H5 0.9500 . ?
C8 C10 1.532(10) . ?
C8 C7 1.374(10) . ?
C15 C16 1.520(9) . ?
C15 C19 1.401(9) . ?
C16 H16 1.0000 . ?
C16 C18 1.527(10) . ?
C16 C17 1.524(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.512(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.501(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.407(10) . ?
C23 H23 1.0000 . ?
C23 C24 1.537(10) . ?
C23 C25 1.496(11) . ?
C10 H10 1.0000 . ?
C10 C11 1.503(10) . ?
C10 C12 1.491(14) . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.366(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.530(10) . ?
C2 C1 1.516(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.502(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.514(11) . ?
C43 C44 1.509(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.531(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.493(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.512(12) . ?
C39 C38 1.480(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.440(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.448(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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
Lu1 O1 C29 C28 164.9(6) . . . . ?
Lu1 O1 C26 C27 177.1(6) . . . . ?
Lu1 O2 C30 C31 156.1(4) . . . . ?
Lu1 O2 C33 C32 -173.3(5) . . . . ?
Lu1 N2 C13 N1 0.2(5) . . . . ?
Lu1 N2 C14 C22 -92.0(9) . . . . ?
Lu1 N2 C14 C15 86.6(8) . . . . ?
Lu1 O3 C37 C36 148.2(4) . . . . ?
Lu1 O3 C34 C35 -173.1(5) . . . . ?
Lu1 N1 C13 N2 -0.1(5) . . . . ?
Lu1 N1 C9 C4 102.4(8) . . . . ?
Lu1 N1 C9 C8 -74.2(10) . . . . ?
O1 C29 C28 C27 26.6(11) . . . . ?
O1 C26 C27 C28 21.7(12) . . . . ?
O2 C30 C31 C32 35.6(7) . . . . ?
O2 C33 C32 C31 7.9(9) . . . . ?
N2 C14 C22 C21 175.8(6) . . . . ?
N2 C14 C22 C23 -6.9(10) . . . . ?
N2 C14 C15 C16 7.9(10) . . . . ?
N2 C14 C15 C19 -174.4(6) . . . . ?
O3 C37 C36 C35 35.5(7) . . . . ?
O3 C34 C35 C36 28.5(9) . . . . ?
O5 C45 C44 C43 29.8(9) . . . . ?
N1 C9 C4 C5 179.9(6) . . . . ?
N1 C9 C4 C2 1.7(10) . . . . ?
N1 C9 C8 C10 -5.3(10) . . . . ?
N1 C9 C8 C7 179.6(6) . . . . ?
C13 N2 C14 C22 89.3(7) . . . . ?
C13 N2 C14 C15 -92.1(8) . . . . ?
C13 N1 C9 C4 -79.5(8) . . . . ?
C13 N1 C9 C8 103.9(7) . . . . ?
C14 N2 C13 N1 179.4(5) . . . . ?
C14 C22 C21 C20 -0.8(11) . . . . ?
C14 C22 C23 C24 136.6(7) . . . . ?
C14 C22 C23 C25 -100.3(8) . . . . ?
C14 C15 C16 C18 -141.9(7) . . . . ?
C14 C15 C16 C17 95.3(8) . . . . ?
C14 C15 C19 C20 -2.0(11) . . . . ?
C37 O3 C34 C35 -6.2(9) . . . . ?
C37 C36 C35 C34 -39.0(8) . . . . ?
C30 O2 C33 C32 14.9(8) . . . . ?
C30 C31 C32 C33 -26.3(8) . . . . ?
C22 C14 C15 C16 -173.5(6) . . . . ?
C22 C14 C15 C19 4.2(10) . . . . ?
C22 C21 C20 C19 2.9(11) . . . . ?
C29 O1 C26 C27 -4.8(8) . . . . ?
C9 N1 C13 N2 -179.2(5) . . . . ?
C9 C4 C5 C6 2.1(10) . . . . ?
C9 C4 C2 C3 -120.7(7) . . . . ?
C9 C4 C2 C1 116.0(7) . . . . ?
C9 C8 C10 C11 137.6(7) . . . . ?
C9 C8 C10 C12 -97.8(9) . . . . ?
C9 C8 C7 C6 -1.1(11) . . . . ?
C4 C9 C8 C10 178.0(7) . . . . ?
C4 C9 C8 C7 3.0(10) . . . . ?
C5 C6 C7 C8 -0.3(11) . . . . ?
C5 C4 C2 C3 61.0(8) . . . . ?
C5 C4 C2 C1 -62.2(8) . . . . ?
C8 C9 C4 C5 -3.5(10) . . . . ?
C8 C9 C4 C2 178.3(6) . . . . ?
C15 C14 C22 C21 -2.8(11) . . . . ?
C15 C14 C22 C23 174.5(6) . . . . ?
C15 C19 C20 C21 -1.4(11) . . . . ?
C16 C15 C19 C20 175.7(7) . . . . ?
C26 O1 C29 C28 -13.1(9) . . . . ?
C26 C27 C28 C29 -29.9(13) . . . . ?
C21 C22 C23 C24 -46.1(9) . . . . ?
C21 C22 C23 C25 77.0(8) . . . . ?
C23 C22 C21 C20 -178.2(7) . . . . ?
C10 C8 C7 C6 -176.2(7) . . . . ?
C7 C6 C5 C4 -0.3(10) . . . . ?
C7 C8 C10 C11 -47.4(10) . . . . ?
C7 C8 C10 C12 77.2(10) . . . . ?
C19 C15 C16 C18 40.5(9) . . . . ?
C19 C15 C16 C17 -82.3(8) . . . . ?
C2 C4 C5 C6 -179.6(6) . . . . ?
C34 O3 C37 C36 -18.6(8) . . . . ?
C45 O5 C42 C43 -15.1(9) . . . . ?
C33 O2 C30 C31 -32.1(7) . . . . ?
C42 O5 C45 C44 -9.5(9) . . . . ?
C42 C43 C44 C45 -37.9(8) . . . . ?
C39 C40 C41 O4 -14.5(13) . . . . ?
C44 C43 C42 O5 33.7(9) . . . . ?
C40 C39 C38 O4 -30.1(10) . . . . ?
C38 O4 C41 C40 -4.5(13) . . . . ?
C38 C39 C40 C41 26.5(11) . . . . ?
C41 O4 C38 C39 22.3(11) . . . . ?
