# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_laquin
_database_code_depnum_ccdc_archive 'CCDC 2005205'
loop_
_audit_author_name
_audit_author_address
'Georgy Fukin' 'GA Razuvaev institute of organometallic chemistry'
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H45 La N2 O8'
_chemical_formula_weight         688.58

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'
O O 0.0106 0.0060 '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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8245(4)
_cell_length_b                   12.1894(3)
_cell_length_c                   13.0365(4)
_cell_angle_alpha                81.940(2)
_cell_angle_beta                 69.924(3)
_cell_angle_gamma                84.811(2)
_cell_volume                     1597.96(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11251
_cell_measurement_theta_min      3.3370
_cell_measurement_theta_max      31.9680

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.384
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27093
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7681
_reflns_number_gt                6872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis Pro'
_computing_cell_refinement       'CrysAlis Pro'
_computing_data_reduction        'CrysAlis Pro'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7681
_refine_ls_number_parameters     481
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.64606(2) 0.71461(2) 0.18332(2) 0.01453(4) Uani 1 1 d . . . . .
O1 O 0.46337(15) 0.84429(13) 0.17188(12) 0.0223(3) Uani 1 1 d . . . . .
O2 O 0.30126(15) 1.11129(12) -0.04929(12) 0.0208(3) Uani 1 1 d . . . . .
O3 O 0.52655(16) 0.54883(13) 0.18441(12) 0.0228(3) Uani 1 1 d . . . . .
O4 O 0.36004(16) 0.33331(13) -0.00471(12) 0.0248(4) Uani 1 1 d . . . . .
O5 O 0.48264(16) 0.68473(12) 0.36931(12) 0.0230(3) Uani 1 1 d . . . . .
O6 O 0.30050(14) 0.43043(12) 0.67891(12) 0.0199(3) Uani 1 1 d . . . . .
O7 O 0.7331(2) 0.83795(14) 0.27676(14) 0.0355(4) Uani 1 1 d D . . . .
O8 O 0.88205(15) 0.66426(14) 0.09055(13) 0.0265(4) Uani 1 1 d D . . . .
N1 N 0.7986(5) 0.8726(4) 0.4095(3) 0.0455(13) Uani 0.583(6) 1 d D U P A 1
N1* N 0.7076(7) 0.9430(5) 0.4121(5) 0.055(2) Uani 0.417(6) 1 d D U P A 2
N2 N 1.0916(3) 0.6245(2) 0.0000(3) 0.0252(8) Uani 0.627(4) 1 d D U P B 1
N2* N 1.0666(5) 0.6740(4) -0.0532(4) 0.0241(13) Uani 0.373(4) 1 d D U P B 2
C1 C 0.4700(2) 0.91435(16) 0.08843(16) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.3626(2) 0.95596(16) 0.05713(16) 0.0158(4) Uani 1 1 d . . . . .
C3 C 0.3879(2) 1.04885(17) -0.02373(16) 0.0164(4) Uani 1 1 d . . . . .
C4 C 0.2238(2) 0.91243(18) 0.11760(18) 0.0213(5) Uani 1 1 d . . . . .
C5 C 0.1350(2) 0.9348(2) 0.0466(2) 0.0321(6) Uani 1 1 d . . . . .
H5A H 0.118629 1.014997 0.032538 0.048 Uiso 1 1 calc R U . . .
H5B H 0.051138 0.899413 0.085267 0.048 Uiso 1 1 calc R U . . .
H5C H 0.178443 0.904446 -0.023433 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1621(3) 0.9649(3) 0.2241(2) 0.0410(7) Uani 1 1 d . . . . .
H6A H 0.157664 1.045802 0.207409 0.061 Uiso 1 1 calc R U . . .
H6B H 0.215927 0.944130 0.271468 0.061 Uiso 1 1 calc R U . . .
H6C H 0.073110 0.938579 0.262053 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2313(3) 0.7852(2) 0.1435(2) 0.0328(6) Uani 1 1 d . . . . .
H7A H 0.277910 0.764732 0.196423 0.049 Uiso 1 1 calc R U . . .
H7B H 0.278717 0.751973 0.075677 0.049 Uiso 1 1 calc R U . . .
H7C H 0.142021 0.757882 0.174920 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5117(2) 0.51518(18) 0.10227(16) 0.0179(4) Uani 1 1 d . . . . .
C9 C 0.4504(2) 0.41801(17) 0.10401(16) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.3972(2) 0.33189(18) 0.20628(17) 0.0189(4) Uani 1 1 d . . . . .
C11 C 0.2471(2) 0.3398(2) 0.24818(19) 0.0278(5) Uani 1 1 d . . . . .
H11A H 0.216470 0.413587 0.271031 0.042 Uiso 1 1 calc R U . . .
H11B H 0.213829 0.283295 0.311065 0.042 Uiso 1 1 calc R U . . .
H11C H 0.214549 0.327702 0.189380 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4448(2) 0.34593(18) 0.30180(17) 0.0214(5) Uani 1 1 d . . . . .
H12A H 0.405422 0.414842 0.332577 0.032 Uiso 1 1 calc R U . . .
H12B H 0.540918 0.348995 0.274778 0.032 Uiso 1 1 calc R U . . .
H12C H 0.418277 0.282915 0.358977 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4452(3) 0.21413(19) 0.17390(19) 0.0281(5) Uani 1 1 d . . . . .
H13A H 0.411049 0.159236 0.238106 0.042 Uiso 1 1 calc R U . . .
H13B H 0.541711 0.208581 0.147753 0.042 Uiso 1 1 calc R U . . .
H13C H 0.413398 0.199963 0.115315 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4290(2) 0.40632(17) 0.00583(17) 0.0180(4) Uani 1 1 d . . . . .
C15 C 0.4786(2) 0.59587(17) 0.43336(16) 0.0160(4) Uani 1 1 d . . . . .
C16 C 0.3652(2) 0.55874(16) 0.51706(17) 0.0164(4) Uani 1 1 d . . . . .
C17 C 0.2309(2) 0.61923(18) 0.52935(17) 0.0250(5) Uani 1 1 d D . . . .
C18 C 0.2010(5) 0.6176(6) 0.4233(3) 0.0489(15) Uani 0.671(5) 1 d D U P C 1
H18A H 0.272790 0.650716 0.360822 0.073 Uiso 0.671(5) 1 calc R U P C 1
H18B H 0.118421 0.660325 0.427945 0.073 Uiso 0.671(5) 1 calc R U P C 1
H18C H 0.192468 0.540878 0.413148 0.073 Uiso 0.671(5) 1 calc R U P C 1
C19 C 0.2370(4) 0.7399(3) 0.5509(4) 0.0470(14) Uani 0.671(5) 1 d D U P C 1
H19A H 0.305403 0.777727 0.488822 0.071 Uiso 0.671(5) 1 calc R U P C 1
H19B H 0.257929 0.739391 0.618373 0.071 Uiso 0.671(5) 1 calc R U P C 1
H19C H 0.151662 0.779100 0.559033 0.071 Uiso 0.671(5) 1 calc R U P C 1
C20 C 0.1142(3) 0.5717(3) 0.6240(3) 0.0283(10) Uani 0.671(5) 1 d D U P C 1
H20A H 0.128356 0.574988 0.693825 0.042 Uiso 0.671(5) 1 calc R U P C 1
H20B H 0.105518 0.494371 0.615714 0.042 Uiso 0.671(5) 1 calc R U P C 1
H20C H 0.033659 0.615086 0.623435 0.042 Uiso 0.671(5) 1 calc R U P C 1
C18* C 0.2189(12) 0.6807(11) 0.4225(6) 0.0489(15) Uani 0.329(5) 1 d D U P C 2
H18D H 0.276079 0.743891 0.398475 0.073 Uiso 0.329(5) 1 calc R U P C 2
H18E H 0.127342 0.707430 0.434749 0.073 Uiso 0.329(5) 1 calc R U P C 2
H18F H 0.245409 0.630224 0.365597 0.073 Uiso 0.329(5) 1 calc R U P C 2
C19* C 0.1899(11) 0.6854(8) 0.6267(7) 0.055(3) Uani 0.329(5) 1 d D U P C 2
H19D H 0.254379 0.741646 0.614318 0.082 Uiso 0.329(5) 1 calc R U P C 2
H19E H 0.185821 0.635590 0.693512 0.082 Uiso 0.329(5) 1 calc R U P C 2
H19F H 0.103100 0.721900 0.635119 0.082 Uiso 0.329(5) 1 calc R U P C 2
C20* C 0.1283(8) 0.5296(6) 0.5557(9) 0.046(3) Uani 0.329(5) 1 d D U P C 2
H20D H 0.154029 0.482181 0.496290 0.069 Uiso 0.329(5) 1 calc R U P C 2
H20E H 0.041602 0.565621 0.562463 0.069 Uiso 0.329(5) 1 calc R U P C 2
H20F H 0.124297 0.484397 0.625022 0.069 Uiso 0.329(5) 1 calc R U P C 2
C21 C 0.3857(2) 0.46790(17) 0.58981(16) 0.0152(4) Uani 1 1 d . . . . .
C22 C 0.7438(6) 0.9046(4) 0.3347(4) 0.0420(15) Uani 0.583(6) 1 d D U P A 1
C23 C 0.6965(9) 1.0247(4) 0.3189(7) 0.072(2) Uani 0.583(6) 1 d D U P A 1
H23A H 0.625844 1.029337 0.287232 0.109 Uiso 0.583(6) 1 calc R U P A 1
H23B H 0.769847 1.068345 0.269078 0.109 Uiso 0.583(6) 1 calc R U P A 1
H23C H 0.663209 1.054085 0.390106 0.109 Uiso 0.583(6) 1 calc R U P A 1
C24 C 0.8505(14) 0.7579(7) 0.4172(13) 0.068(2) Uani 0.583(6) 1 d D U P A 1
H24A H 0.783807 0.707752 0.418744 0.102 Uiso 0.583(6) 1 calc R U P A 1
H24B H 0.872862 0.740662 0.484572 0.102 Uiso 0.583(6) 1 calc R U P A 1
H24C H 0.929591 0.748280 0.353238 0.102 Uiso 0.583(6) 1 calc R U P A 1
C25 C 0.8170(9) 0.9458(7) 0.4831(6) 0.0702(19) Uani 0.583(6) 1 d D U P A 1
H25A H 0.770130 0.917476 0.559633 0.105 Uiso 0.583(6) 1 calc R U P A 1
H25B H 0.782160 1.020771 0.466801 0.105 Uiso 0.583(6) 1 calc R U P A 1
H25C H 0.911088 0.948017 0.471832 0.105 Uiso 0.583(6) 1 calc R U P A 1
C22* C 0.7553(7) 0.8543(5) 0.3611(4) 0.0296(16) Uani 0.417(6) 1 d D U P A 2
C23* C 0.8401(10) 0.7728(8) 0.4107(11) 0.036(2) Uani 0.417(6) 1 d D U P A 2
H23D H 0.882194 0.717139 0.360417 0.054 Uiso 0.417(6) 1 calc R U P A 2
H23E H 0.784896 0.735962 0.481224 0.054 Uiso 0.417(6) 1 calc R U P A 2
H23F H 0.907959 0.812700 0.422260 0.054 Uiso 0.417(6) 1 calc R U P A 2
C24* C 0.6172(10) 1.0185(8) 0.3710(9) 0.068(2) Uani 0.417(6) 1 d D U P A 2
H24D H 0.562812 0.975500 0.346206 0.102 Uiso 0.417(6) 1 calc R U P A 2
H24E H 0.667984 1.070028 0.309371 0.102 Uiso 0.417(6) 1 calc R U P A 2
H24F H 0.560408 1.060429 0.430084 0.102 Uiso 0.417(6) 1 calc R U P A 2
C25* C 0.7337(13) 0.9696(11) 0.5088(7) 0.0702(19) Uani 0.417(6) 1 d D U P A 2
H25D H 0.761743 0.901712 0.546481 0.105 Uiso 0.417(6) 1 calc R U P A 2
H25E H 0.653321 1.001923 0.559063 0.105 Uiso 0.417(6) 1 calc R U P A 2
H25F H 0.803440 1.022881 0.485596 0.105 Uiso 0.417(6) 1 calc R U P A 2
C26 C 0.9801(3) 0.6803(3) 0.0059(3) 0.0212(7) Uani 0.627(4) 1 d D U P B 1
C27 C 0.9714(9) 0.7589(9) -0.0925(6) 0.0291(19) Uani 0.627(4) 1 d D U P B 1
H27A H 0.879033 0.781215 -0.081922 0.044 Uiso 0.627(4) 1 calc R U P B 1
H27B H 1.008686 0.721571 -0.159065 0.044 Uiso 0.627(4) 1 calc R U P B 1
H27C H 1.021007 0.824685 -0.100063 0.044 Uiso 0.627(4) 1 calc R U P B 1
C28 C 1.1039(6) 0.5453(6) 0.0915(6) 0.0228(14) Uani 0.627(4) 1 d D U P B 1
H28A H 1.022082 0.547839 0.154377 0.034 Uiso 0.627(4) 1 calc R U P B 1
H28B H 1.177220 0.564600 0.112427 0.034 Uiso 0.627(4) 1 calc R U P B 1
H28C H 1.120521 0.470414 0.069100 0.034 Uiso 0.627(4) 1 calc R U P B 1
C29 C 1.2114(7) 0.6300(9) -0.0960(8) 0.0280(19) Uani 0.627(4) 1 d D U P B 1
H29A H 1.202681 0.692887 -0.149188 0.042 Uiso 0.627(4) 1 calc R U P B 1
H29B H 1.225284 0.561103 -0.130010 0.042 Uiso 0.627(4) 1 calc R U P B 1
H29C H 1.286768 0.639706 -0.073237 0.042 Uiso 0.627(4) 1 calc R U P B 1
C26* C 0.9984(4) 0.6306(5) 0.0466(4) 0.0212(7) Uani 0.373(4) 1 d D U P B 2
C27* C 1.0638(10) 0.5451(12) 0.1099(10) 0.028(3) Uani 0.373(4) 1 d D U P B 2
H27D H 0.996603 0.499312 0.165194 0.041 Uiso 0.373(4) 1 calc R U P B 2
H27E H 1.110388 0.582763 0.146368 0.041 Uiso 0.373(4) 1 calc R U P B 2
H27F H 1.126550 0.497824 0.058996 0.041 Uiso 0.373(4) 1 calc R U P B 2
C28* C 1.0024(15) 0.7552(15) -0.1147(11) 0.025(3) Uani 0.373(4) 1 d D U P B 2
H28D H 0.917438 0.780810 -0.064744 0.037 Uiso 0.373(4) 1 calc R U P B 2
H28E H 0.988196 0.720756 -0.173020 0.037 Uiso 0.373(4) 1 calc R U P B 2
H28F H 1.058479 0.818507 -0.147351 0.037 Uiso 0.373(4) 1 calc R U P B 2
C29* C 1.2058(9) 0.6518(16) -0.1131(15) 0.030(4) Uani 0.373(4) 1 d D U P B 2
H29D H 1.251469 0.624113 -0.060839 0.046 Uiso 0.373(4) 1 calc R U P B 2
H29E H 1.244712 0.720474 -0.155962 0.046 Uiso 0.373(4) 1 calc R U P B 2
H29F H 1.214609 0.596080 -0.162855 0.046 Uiso 0.373(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.4500(15) . ?
La1 O5 2.4628(15) . ?
La1 O8 2.4836(16) . ?
La1 O7 2.4878(17) . ?
La1 O3 2.4918(15) . ?
La1 O4 2.5022(15) 2_665 ?
La1 O6 2.5147(14) 2_666 ?
La1 O2 2.5252(14) 2_675 ?
O1 C1 1.271(2) . ?
O2 C3 1.259(3) . ?
O3 C8 1.263(3) . ?
O4 C14 1.262(3) . ?
O5 C15 1.266(2) . ?
O6 C21 1.265(2) . ?
O7 C22 1.222(4) . ?
O7 C22* 1.249(4) . ?
O8 C26 1.247(3) . ?
O8 C26* 1.249(4) . ?
N1 C22 1.305(4) . ?
N1 C24 1.463(5) . ?
N1 C25 1.469(4) . ?
N1* C22* 1.320(4) . ?
N1* C25* 1.466(5) . ?
N1* C24* 1.467(5) . ?
N2 C26 1.315(3) . ?
N2 C29 1.460(4) . ?
N2 C28 1.461(4) . ?
N2* C26* 1.317(4) . ?
N2* C29* 1.459(5) . ?
N2* C28* 1.463(5) . ?
C1 C2 1.391(3) . ?
C1 C3 1.552(3) 2_675 ?
C2 C3 1.411(3) . ?
C2 C4 1.541(3) . ?
C4 C6 1.523(3) . ?
C4 C5 1.532(3) . ?
C4 C7 1.541(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.403(3) . ?
C8 C14 1.557(3) 2_665 ?
C9 C14 1.404(3) . ?
C9 C10 1.550(3) . ?
C10 C11 1.525(3) . ?
C10 C12 1.536(3) . ?
C10 C13 1.547(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.394(3) . ?
C15 C21 1.552(3) 2_666 ?
C16 C21 1.407(3) . ?
C16 C17 1.537(3) . ?
C17 C19* 1.514(5) . ?
C17 C20 1.522(3) . ?
C17 C18 1.527(4) . ?
C17 C18* 1.528(5) . ?
C17 C19 1.547(4) . ?
C17 C20* 1.548(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18* H18D 0.9800 . ?
C18* H18E 0.9800 . ?
C18* H18F 0.9800 . ?
C19* H19D 0.9800 . ?
C19* H19E 0.9800 . ?
C19* H19F 0.9800 . ?
C20* H20D 0.9800 . ?
C20* H20E 0.9800 . ?
C20* H20F 0.9800 . ?
C22 C23 1.517(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22* C23* 1.519(5) . ?
C23* H23D 0.9800 . ?
C23* H23E 0.9800 . ?
C23* H23F 0.9800 . ?
C24* H24D 0.9800 . ?
C24* H24E 0.9800 . ?
C24* H24F 0.9800 . ?
C25* H25D 0.9800 . ?
C25* H25E 0.9800 . ?
C25* H25F 0.9800 . ?
C26 C27 1.514(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26* C27* 1.514(5) . ?
C27* H27D 0.9800 . ?
C27* H27E 0.9800 . ?
C27* H27F 0.9800 . ?
C28* H28D 0.9800 . ?
C28* H28E 0.9800 . ?
C28* H28F 0.9800 . ?
C29* H29D 0.9800 . ?
C29* H29E 0.9800 . ?
C29* H29F 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
O1 La1 O5 76.95(5) . . ?
O1 La1 O8 144.14(5) . . ?
O5 La1 O8 137.37(5) . . ?
O1 La1 O7 94.13(6) . . ?
O5 La1 O7 80.97(6) . . ?
O8 La1 O7 84.22(6) . . ?
O1 La1 O3 93.38(5) . . ?
O5 La1 O3 74.39(5) . . ?
O8 La1 O3 104.85(6) . . ?
O7 La1 O3 151.85(5) . . ?
O1 La1 O4 83.17(6) . 2_665 ?
O5 La1 O4 129.76(5) . 2_665 ?
O8 La1 O4 79.25(6) . 2_665 ?
O7 La1 O4 146.76(5) . 2_665 ?
O3 La1 O4 61.19(5) . 2_665 ?
O1 La1 O6 138.59(5) . 2_666 ?
O5 La1 O6 61.69(5) . 2_666 ?
O8 La1 O6 76.76(5) . 2_666 ?
O7 La1 O6 81.71(5) . 2_666 ?
O3 La1 O6 74.79(5) . 2_666 ?
O4 La1 O6 121.42(5) 2_665 2_666 ?
O1 La1 O2 61.89(5) . 2_675 ?
O5 La1 O2 130.39(5) . 2_675 ?
O8 La1 O2 83.16(5) . 2_675 ?
O7 La1 O2 75.95(5) . 2_675 ?
O3 La1 O2 130.97(5) . 2_675 ?
O4 La1 O2 73.62(5) 2_665 2_675 ?
O6 La1 O2 151.26(5) 2_666 2_675 ?
C1 O1 La1 123.19(13) . . ?
C3 O2 La1 123.05(13) . 2_675 ?
C8 O3 La1 126.62(13) . . ?
C14 O4 La1 125.53(12) . 2_665 ?
C15 O5 La1 123.41(13) . . ?
C21 O6 La1 123.24(13) . 2_666 ?
C22 O7 La1 164.3(3) . . ?
C22* O7 La1 148.1(3) . . ?
C26 O8 La1 145.90(18) . . ?
C26* O8 La1 175.2(3) . . ?
C22 N1 C24 117.8(7) . . ?
C22 N1 C25 124.2(5) . . ?
C24 N1 C25 117.9(8) . . ?
C22* N1* C25* 125.3(7) . . ?
C22* N1* C24* 117.1(7) . . ?
C25* N1* C24* 117.6(8) . . ?
C26 N2 C29 125.3(5) . . ?
C26 N2 C28 121.4(4) . . ?
C29 N2 C28 113.3(5) . . ?
C26* N2* C29* 127.1(8) . . ?
C26* N2* C28* 119.6(7) . . ?
C29* N2* C28* 113.3(9) . . ?
O1 C1 C2 124.67(19) . . ?
O1 C1 C3 112.90(18) . 2_675 ?
C2 C1 C3 122.43(17) . 2_675 ?
C1 C2 C3 114.77(18) . . ?
C1 C2 C4 121.64(17) . . ?
C3 C2 C4 123.14(19) . . ?
O2 C3 C2 125.1(2) . . ?
O2 C3 C1 113.16(17) . 2_675 ?
C2 C3 C1 121.70(19) . 2_675 ?
C6 C4 C5 110.5(2) . . ?
C6 C4 C2 109.26(19) . . ?
C5 C4 C2 112.28(18) . . ?
C6 C4 C7 109.7(2) . . ?
C5 C4 C7 104.73(19) . . ?
C2 C4 C7 110.34(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 125.54(18) . . ?
O3 C8 C14 112.56(18) . 2_665 ?
C9 C8 C14 121.90(18) . 2_665 ?
C8 C9 C14 114.87(17) . . ?
C8 C9 C10 125.01(18) . . ?
C14 C9 C10 119.93(18) . . ?
C11 C10 C12 108.11(18) . . ?
C11 C10 C13 109.34(19) . . ?
C12 C10 C13 106.52(18) . . ?
C11 C10 C9 109.71(18) . . ?
C12 C10 C9 113.92(17) . . ?
C13 C10 C9 109.12(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C9 124.54(18) . . ?
O4 C14 C8 112.91(18) . 2_665 ?
C9 C14 C8 122.55(18) . 2_665 ?
O5 C15 C16 124.13(19) . . ?
O5 C15 C21 112.93(17) . 2_666 ?
C16 C15 C21 122.94(17) . 2_666 ?
C15 C16 C21 115.11(18) . . ?
C15 C16 C17 120.67(17) . . ?
C21 C16 C17 124.14(18) . . ?
C20 C17 C18 107.4(3) . . ?
C19* C17 C18* 116.0(7) . . ?
C19* C17 C16 110.1(4) . . ?
C20 C17 C16 116.1(2) . . ?
C18 C17 C16 108.5(2) . . ?
C18* C17 C16 114.5(5) . . ?
C20 C17 C19 105.4(3) . . ?
C18 C17 C19 110.6(3) . . ?
C16 C17 C19 108.9(2) . . ?
C19* C17 C20* 106.9(6) . . ?
C18* C17 C20* 100.9(6) . . ?
C16 C17 C20* 107.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18* H18D 109.5 . . ?
C17 C18* H18E 109.5 . . ?
H18D C18* H18E 109.5 . . ?
C17 C18* H18F 109.5 . . ?
H18D C18* H18F 109.5 . . ?
H18E C18* H18F 109.5 . . ?
C17 C19* H19D 109.5 . . ?
C17 C19* H19E 109.5 . . ?
H19D C19* H19E 109.5 . . ?
C17 C19* H19F 109.5 . . ?
H19D C19* H19F 109.5 . . ?
H19E C19* H19F 109.5 . . ?
C17 C20* H20D 109.5 . . ?
C17 C20* H20E 109.5 . . ?
H20D C20* H20E 109.5 . . ?
C17 C20* H20F 109.5 . . ?
H20D C20* H20F 109.5 . . ?
H20E C20* H20F 109.5 . . ?
O6 C21 C16 125.51(19) . . ?
O6 C21 C15 113.15(17) . 2_666 ?
C16 C21 C15 121.32(17) . 2_666 ?
O7 C22 N1 119.8(4) . . ?
O7 C22 C23 120.6(5) . . ?
N1 C22 C23 119.7(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C22* N1* 122.3(5) . . ?
O7 C22* C23* 121.6(7) . . ?
N1* C22* C23* 116.1(7) . . ?
C22* C23* H23D 109.5 . . ?
C22* C23* H23E 109.5 . . ?
H23D C23* H23E 109.5 . . ?
C22* C23* H23F 109.5 . . ?
H23D C23* H23F 109.5 . . ?
H23E C23* H23F 109.5 . . ?
N1* C24* H24D 109.5 . . ?
N1* C24* H24E 109.5 . . ?
H24D C24* H24E 109.5 . . ?
N1* C24* H24F 109.5 . . ?
H24D C24* H24F 109.5 . . ?
H24E C24* H24F 109.5 . . ?
N1* C25* H25D 109.5 . . ?
N1* C25* H25E 109.5 . . ?
H25D C25* H25E 109.5 . . ?
N1* C25* H25F 109.5 . . ?
H25D C25* H25F 109.5 . . ?
H25E C25* H25F 109.5 . . ?
O8 C26 N2 119.4(3) . . ?
O8 C26 C27 121.2(4) . . ?
N2 C26 C27 119.3(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 C26* N2* 119.7(5) . . ?
O8 C26* C27* 120.3(6) . . ?
N2* C26* C27* 119.9(6) . . ?
C26* C27* H27D 109.5 . . ?
C26* C27* H27E 109.5 . . ?
H27D C27* H27E 109.5 . . ?
C26* C27* H27F 109.5 . . ?
H27D C27* H27F 109.5 . . ?
H27E C27* H27F 109.5 . . ?
N2* C28* H28D 109.5 . . ?
N2* C28* H28E 109.5 . . ?
H28D C28* H28E 109.5 . . ?
N2* C28* H28F 109.5 . . ?
H28D C28* H28F 109.5 . . ?
H28E C28* H28F 109.5 . . ?
N2* C29* H29D 109.5 . . ?
N2* C29* H29E 109.5 . . ?
H29D C29* H29E 109.5 . . ?
N2* C29* H29F 109.5 . . ?
H29D C29* H29F 109.5 . . ?
H29E C29* H29F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C1 C2 152.36(16) . . . . ?
La1 O1 C1 C3 -28.3(2) . . . 2_675 ?
O1 C1 C2 C3 167.5(2) . . . . ?
C3 C1 C2 C3 -11.8(3) 2_675 . . . ?
O1 C1 C2 C4 -5.1(3) . . . . ?
C3 C1 C2 C4 175.65(19) 2_675 . . . ?
La1 O2 C3 C2 174.55(15) 2_675 . . . ?
La1 O2 C3 C1 -3.7(2) 2_675 . . 2_675 ?
C1 C2 C3 O2 -166.4(2) . . . . ?
C4 C2 C3 O2 6.0(3) . . . . ?
C1 C2 C3 C1 11.7(3) . . . 2_675 ?
C4 C2 C3 C1 -175.87(19) . . . 2_675 ?
C1 C2 C4 C6 78.9(3) . . . . ?
C3 C2 C4 C6 -93.0(3) . . . . ?
C1 C2 C4 C5 -158.2(2) . . . . ?
C3 C2 C4 C5 29.9(3) . . . . ?
C1 C2 C4 C7 -41.8(3) . . . . ?
C3 C2 C4 C7 146.4(2) . . . . ?
La1 O3 C8 C9 176.14(16) . . . . ?
La1 O3 C8 C14 -3.3(3) . . . 2_665 ?
O3 C8 C9 C14 171.3(2) . . . . ?
C14 C8 C9 C14 -9.3(3) 2_665 . . . ?
O3 C8 C9 C10 -3.6(4) . . . . ?
C14 C8 C9 C10 175.8(2) 2_665 . . . ?
C8 C9 C10 C11 107.7(3) . . . . ?
C14 C9 C10 C11 -66.9(3) . . . . ?
C8 C9 C10 C12 -13.6(3) . . . . ?
C14 C9 C10 C12 171.7(2) . . . . ?
C8 C9 C10 C13 -132.5(2) . . . . ?
C14 C9 C10 C13 52.8(3) . . . . ?
La1 O4 C14 C9 -167.42(16) 2_665 . . . ?
La1 O4 C14 C8 13.2(3) 2_665 . . 2_665 ?
C8 C9 C14 O4 -169.9(2) . . . . ?
C10 C9 C14 O4 5.3(3) . . . . ?
C8 C9 C14 C8 9.4(3) . . . 2_665 ?
C10 C9 C14 C8 -175.4(2) . . . 2_665 ?
La1 O5 C15 C16 -154.40(16) . . . . ?
La1 O5 C15 C21 26.3(2) . . . 2_666 ?
O5 C15 C16 C21 -170.3(2) . . . . ?
C21 C15 C16 C21 9.0(3) 2_666 . . . ?
O5 C15 C16 C17 6.6(3) . . . . ?
C21 C15 C16 C17 -174.14(18) 2_666 . . . ?
C15 C16 C17 C19* -105.8(5) . . . . ?
C21 C16 C17 C19* 70.8(6) . . . . ?
C15 C16 C17 C20 -179.7(3) . . . . ?
C21 C16 C17 C20 -3.1(4) . . . . ?
C15 C16 C17 C18 59.3(4) . . . . ?
C21 C16 C17 C18 -124.1(3) . . . . ?
C15 C16 C17 C18* 27.0(7) . . . . ?
C21 C16 C17 C18* -156.4(6) . . . . ?
C15 C16 C17 C19 -61.1(3) . . . . ?
C21 C16 C17 C19 115.5(3) . . . . ?
C15 C16 C17 C20* 138.2(5) . . . . ?
C21 C16 C17 C20* -45.3(5) . . . . ?
La1 O6 C21 C16 -171.08(16) 2_666 . . . ?
La1 O6 C21 C15 8.0(2) 2_666 . . 2_666 ?
C15 C16 C21 O6 170.2(2) . . . . ?
C17 C16 C21 O6 -6.6(3) . . . . ?
C15 C16 C21 C15 -8.8(3) . . . 2_666 ?
C17 C16 C21 C15 174.42(19) . . . 2_666 ?
La1 O7 C22 N1 118.1(8) . . . . ?
La1 O7 C22 C23 -63.1(12) . . . . ?
C24 N1 C22 O7 2.7(10) . . . . ?
C25 N1 C22 O7 179.7(6) . . . . ?
C24 N1 C22 C23 -176.1(8) . . . . ?
C25 N1 C22 C23 0.9(9) . . . . ?
La1 O7 C22* N1* -123.2(6) . . . . ?
La1 O7 C22* C23* 57.1(10) . . . . ?
C25* N1* C22* O7 -177.6(8) . . . . ?
C24* N1* C22* O7 5.0(12) . . . . ?
C25* N1* C22* C23* 2.1(13) . . . . ?
C24* N1* C22* C23* -175.4(8) . . . . ?
La1 O8 C26 N2 -179.2(2) . . . . ?
La1 O8 C26 C27 -2.1(9) . . . . ?
C29 N2 C26 O8 176.2(7) . . . . ?
C28 N2 C26 O8 -1.1(7) . . . . ?
C29 N2 C26 C27 -0.9(11) . . . . ?
C28 N2 C26 C27 -178.2(8) . . . . ?
C29* N2* C26* O8 174.3(13) . . . . ?
C28* N2* C26* O8 -4.5(13) . . . . ?
C29* N2* C26* C27* -2.1(17) . . . . ?
C28* N2* C26* C27* 179.0(14) . . . . ?

_refine_diff_density_max         0.894
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_ndquin
_database_code_depnum_ccdc_archive 'CCDC 2005207'
loop_
_audit_author_name
_audit_author_address
'Georgy Fukin' 'GA Razuvaev institute of organometallic chemistry'
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H90 N4 Nd2 O16'
_chemical_formula_sum            'C58 H90 N4 Nd2 O16'
_chemical_formula_weight         1387.81

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'
O O 0.0106 0.0060 '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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8521(3)
_cell_length_b                   12.2651(4)
_cell_length_c                   13.0496(4)
_cell_angle_alpha                79.711(3)
_cell_angle_beta                 69.400(3)
_cell_angle_gamma                84.672(3)
_cell_volume                     1598.87(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7155
_cell_measurement_theta_min      3.2840
_cell_measurement_theta_max      30.6400

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.671
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.38.46. Analytical numeric absorption correction using
a multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8204
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.919
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8204
_reflns_number_gt                6883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis Pro 1.171.38.46'
_computing_cell_refinement       'CrysAlis Pro 1.171.38.46'
_computing_data_reduction        'CrysAlis Pro 1.171.38.46'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8204
_refine_ls_number_parameters     433
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.64688(2) 0.70706(2) 0.17455(2) 0.01261(5) Uani 1 1 d . . . . .
O1 O 0.4649(2) 0.8267(2) 0.16174(19) 0.0214(6) Uani 1 1 d . . . . .
O2 O 0.3009(2) 1.11943(18) -0.04243(18) 0.0177(5) Uani 1 1 d . . . . .
C1 C 0.4693(3) 0.9061(3) 0.0832(3) 0.0149(7) Uani 1 1 d . . . . .
C2 C 0.3622(3) 0.9536(3) 0.0547(3) 0.0134(7) Uani 1 1 d . . . . .
C3 C 0.3877(3) 1.0530(3) -0.0205(3) 0.0112(7) Uani 1 1 d . . . . .
C4 C 0.2244(3) 0.9085(3) 0.1134(3) 0.0185(8) Uani 1 1 d . . . . .
C5 C 0.1367(4) 0.9362(3) 0.0403(4) 0.0331(10) Uani 1 1 d . . . . .
H5A H 0.119809 1.016529 0.028201 0.050 Uiso 1 1 calc R U . . .
H5B H 0.053000 0.898756 0.077684 0.050 Uiso 1 1 calc R U . . .
H5C H 0.181870 0.910918 -0.031171 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1594(4) 0.9551(4) 0.2213(3) 0.0434(12) Uani 1 1 d . . . . .
H6A H 0.158721 1.036281 0.205653 0.065 Uiso 1 1 calc R U . . .
H6B H 0.208843 0.928859 0.271479 0.065 Uiso 1 1 calc R U . . .
H6C H 0.068688 0.930121 0.256211 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2277(4) 0.7815(3) 0.1391(3) 0.0304(9) Uani 1 1 d . . . . .
H7A H 0.269447 0.757173 0.195153 0.046 Uiso 1 1 calc R U . . .
H7B H 0.278168 0.751109 0.071291 0.046 Uiso 1 1 calc R U . . .
H7C H 0.137541 0.755123 0.167160 0.046 Uiso 1 1 calc R U . . .
O3 O 0.5287(2) 0.5447(2) 0.18231(18) 0.0217(6) Uani 1 1 d . . . . .
O4 O 0.3554(2) 0.3365(2) 0.00074(18) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.5128(3) 0.5125(3) 0.1016(3) 0.0168(8) Uani 1 1 d . . . . .
C9 C 0.4489(3) 0.4164(3) 0.1067(3) 0.0159(7) Uani 1 1 d . . . . .
C10 C 0.4268(3) 0.4079(3) 0.0085(3) 0.0158(7) Uani 1 1 d . . . . .
C11 C 0.3944(3) 0.3295(3) 0.2115(3) 0.0166(7) Uani 1 1 d . . . . .
C12 C 0.2434(3) 0.3398(3) 0.2553(3) 0.0259(9) Uani 1 1 d . . . . .
H12A H 0.215692 0.412967 0.277489 0.039 Uiso 1 1 calc R U . . .
H12B H 0.208412 0.282102 0.319383 0.039 Uiso 1 1 calc R U . . .
H12C H 0.209566 0.331018 0.196862 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4438(3) 0.3410(3) 0.3058(3) 0.0203(8) Uani 1 1 d . . . . .
H13A H 0.408137 0.410398 0.334130 0.031 Uiso 1 1 calc R U . . .
H13B H 0.540265 0.341745 0.277750 0.031 Uiso 1 1 calc R U . . .
H13C H 0.414569 0.278291 0.365773 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4370(4) 0.2125(3) 0.1822(3) 0.0270(9) Uani 1 1 d . . . . .
H14A H 0.398966 0.157216 0.247891 0.040 Uiso 1 1 calc R U . . .
H14B H 0.533306 0.204509 0.157142 0.040 Uiso 1 1 calc R U . . .
H14C H 0.405931 0.201287 0.122980 0.040 Uiso 1 1 calc R U . . .
O5 O 0.4842(2) 0.67947(19) 0.35696(18) 0.0213(6) Uani 1 1 d . . . . .
O6 O 0.3014(2) 0.43579(18) 0.68755(17) 0.0165(5) Uani 1 1 d . . . . .
C15 C 0.4804(3) 0.5935(3) 0.4279(3) 0.0142(7) Uani 1 1 d . . . . .
C16 C 0.3667(3) 0.5616(3) 0.5188(3) 0.0143(7) Uani 1 1 d . . . . .
C17 C 0.3866(3) 0.4717(3) 0.5950(3) 0.0124(7) Uani 1 1 d . . . . .
C18 C 0.2357(3) 0.6259(3) 0.5294(3) 0.0252(9) Uani 1 1 d D . . . .
C19 C 0.2020(5) 0.6227(6) 0.4262(4) 0.058(2) Uani 0.908(5) 1 d D . P A 1
H19A H 0.272970 0.655408 0.360367 0.087 Uiso 0.908(5) 1 calc R U P A 1
H19B H 0.119471 0.665034 0.431084 0.087 Uiso 0.908(5) 1 calc R U P A 1
H19C H 0.191782 0.545655 0.420588 0.087 Uiso 0.908(5) 1 calc R U P A 1
C20 C 0.2509(5) 0.7468(4) 0.5391(5) 0.0541(17) Uani 0.908(5) 1 d D . P A 1
H20A H 0.318130 0.781399 0.471619 0.081 Uiso 0.908(5) 1 calc R U P A 1
H20B H 0.277680 0.748099 0.603222 0.081 Uiso 0.908(5) 1 calc R U P A 1
H20C H 0.166684 0.787712 0.548811 0.081 Uiso 0.908(5) 1 calc R U P A 1
C21 C 0.1189(4) 0.5816(4) 0.6299(3) 0.0325(12) Uani 0.908(5) 1 d D . P A 1
H21A H 0.136439 0.585482 0.697849 0.049 Uiso 0.908(5) 1 calc R U P A 1
H21B H 0.105776 0.504310 0.627077 0.049 Uiso 0.908(5) 1 calc R U P A 1
H21C H 0.039464 0.626379 0.629376 0.049 Uiso 0.908(5) 1 calc R U P A 1
C19* C 0.227(4) 0.703(3) 0.426(2) 0.058(2) Uani 0.092(5) 1 d D . P A 2
H19D H 0.248556 0.660250 0.364943 0.087 Uiso 0.092(5) 1 calc R U P A 2
H19E H 0.136916 0.734210 0.441727 0.087 Uiso 0.092(5) 1 calc R U P A 2
H19F H 0.288751 0.762366 0.406394 0.087 Uiso 0.092(5) 1 calc R U P A 2
C20* C 0.202(4) 0.692(3) 0.624(2) 0.0541(17) Uani 0.092(5) 1 d D . P A 2
H20D H 0.274731 0.739554 0.612085 0.081 Uiso 0.092(5) 1 calc R U P A 2
H20E H 0.186700 0.640699 0.694159 0.081 Uiso 0.092(5) 1 calc R U P A 2
H20F H 0.121813 0.737617 0.627954 0.081 Uiso 0.092(5) 1 calc R U P A 2
C21* C 0.133(3) 0.536(2) 0.561(3) 0.0325(12) Uani 0.092(5) 1 d D . P A 2
H21D H 0.153475 0.493432 0.499651 0.049 Uiso 0.092(5) 1 calc R U P A 2
H21E H 0.045342 0.571253 0.574524 0.049 Uiso 0.092(5) 1 calc R U P A 2
H21F H 0.135970 0.486467 0.627624 0.049 Uiso 0.092(5) 1 calc R U P A 2
O7 O 0.7297(3) 0.8255(2) 0.2651(2) 0.0332(7) Uani 1 1 d D . . . .
N1 N 0.7908(10) 0.8633(8) 0.4003(7) 0.0444(15) Uani 0.415(5) 1 d D . P B 1
C22 C 0.7309(10) 0.8925(7) 0.3263(8) 0.0295(15) Uani 0.415(5) 1 d D . P B 1
C23 C 0.6948(13) 1.0169(10) 0.3135(11) 0.043(2) Uani 0.415(5) 1 d D . P B 1
H23A H 0.771385 1.058996 0.304377 0.064 Uiso 0.415(5) 1 calc R U P B 1
H23B H 0.621961 1.032766 0.379659 0.064 Uiso 0.415(5) 1 calc R U P B 1
H23C H 0.667990 1.038274 0.248144 0.064 Uiso 0.415(5) 1 calc R U P B 1
C24 C 0.849(4) 0.7497(18) 0.399(4) 0.064(4) Uani 0.415(5) 1 d D . P B 1
H24A H 0.812617 0.706150 0.473467 0.096 Uiso 0.415(5) 1 calc R U P B 1
H24B H 0.944734 0.752536 0.378705 0.096 Uiso 0.415(5) 1 calc R U P B 1
H24C H 0.828114 0.715034 0.345705 0.096 Uiso 0.415(5) 1 calc R U P B 1
C25 C 0.807(6) 0.937(4) 0.472(4) 0.067(6) Uani 0.415(5) 1 d D . P B 1
H25A H 0.900929 0.939962 0.460623 0.100 Uiso 0.415(5) 1 calc R U P B 1
H25B H 0.759186 0.907495 0.549351 0.100 Uiso 0.415(5) 1 calc R U P B 1
H25C H 0.772388 1.011038 0.452604 0.100 Uiso 0.415(5) 1 calc R U P B 1
N1* N 0.7325(7) 0.9304(5) 0.3867(5) 0.0444(15) Uani 0.585(5) 1 d D . P B 2
C22* C 0.7677(7) 0.8362(5) 0.3422(6) 0.0295(15) Uani 0.585(5) 1 d D . P B 2
C23* C 0.846(2) 0.7484(12) 0.394(2) 0.043(2) Uani 0.585(5) 1 d D . P B 2
H23D H 0.884879 0.693653 0.344170 0.064 Uiso 0.585(5) 1 calc R U P B 2
H23E H 0.787678 0.711419 0.465154 0.064 Uiso 0.585(5) 1 calc R U P B 2
H23F H 0.916512 0.783579 0.405747 0.064 Uiso 0.585(5) 1 calc R U P B 2
C24* C 0.6408(9) 1.0078(8) 0.3413(9) 0.064(4) Uani 0.585(5) 1 d D . P B 2
H24D H 0.555022 0.973786 0.364299 0.096 Uiso 0.585(5) 1 calc R U P B 2
H24E H 0.678208 1.021691 0.260176 0.096 Uiso 0.585(5) 1 calc R U P B 2
H24F H 0.629544 1.078012 0.369936 0.096 Uiso 0.585(5) 1 calc R U P B 2
C25* C 0.774(4) 0.950(3) 0.477(3) 0.067(6) Uani 0.585(5) 1 d D . P B 2
H25D H 0.817556 0.883024 0.502611 0.100 Uiso 0.585(5) 1 calc R U P B 2
H25E H 0.696309 0.969613 0.538104 0.100 Uiso 0.585(5) 1 calc R U P B 2
H25F H 0.834898 1.011330 0.450038 0.100 Uiso 0.585(5) 1 calc R U P B 2
O8 O 0.8788(2) 0.6638(2) 0.0853(2) 0.0241(6) Uani 1 1 d D . . C 2
N2 N 1.0899(4) 0.6261(3) -0.0030(3) 0.0222(10) Uani 0.734(5) 1 d D . P D 1
C26 C 0.9787(4) 0.6815(4) 0.0001(4) 0.0184(11) Uani 0.734(5) 1 d D . P D 1
C27 C 0.9726(6) 0.7602(6) -0.1009(5) 0.0230(16) Uani 0.734(5) 1 d D . P D 1
H27A H 0.880484 0.780804 -0.092254 0.034 Uiso 0.734(5) 1 calc R U P D 1
H27B H 1.012635 0.724020 -0.166680 0.034 Uiso 0.734(5) 1 calc R U P D 1
H27C H 1.020754 0.826840 -0.109381 0.034 Uiso 0.734(5) 1 calc R U P D 1
C28 C 1.0996(6) 0.5450(6) 0.0902(6) 0.0231(16) Uani 0.734(5) 1 d D . P D 1
H28A H 1.013465 0.539183 0.149472 0.035 Uiso 0.734(5) 1 calc R U P D 1
H28B H 1.164275 0.568660 0.117888 0.035 Uiso 0.734(5) 1 calc R U P D 1
H28C H 1.127497 0.472717 0.066130 0.035 Uiso 0.734(5) 1 calc R U P D 1
C29 C 1.2084(8) 0.6353(9) -0.1016(12) 0.028(2) Uani 0.734(5) 1 d D . P D 1
H29A H 1.196811 0.697701 -0.156228 0.043 Uiso 0.734(5) 1 calc R U P D 1
H29B H 1.223713 0.566630 -0.133474 0.043 Uiso 0.734(5) 1 calc R U P D 1
H29C H 1.284106 0.647723 -0.081238 0.043 Uiso 0.734(5) 1 calc R U P D 1
N2* N 1.0693(10) 0.6819(9) -0.0621(8) 0.0222(10) Uani 0.266(5) 1 d D . P C 2
C26* C 0.9972(10) 0.6361(11) 0.0391(9) 0.0184(11) Uani 0.266(5) 1 d D . P C 2
C27* C 1.061(2) 0.548(2) 0.1039(19) 0.0230(16) Uani 0.266(5) 1 d D . P C 2
H27D H 0.996395 0.492425 0.149286 0.034 Uiso 0.266(5) 1 calc R U P D 2
H27E H 1.092227 0.582652 0.151996 0.034 Uiso 0.266(5) 1 calc R U P D 2
H27F H 1.135714 0.512189 0.052151 0.034 Uiso 0.266(5) 1 calc R U P D 2
C28* C 1.008(2) 0.7671(19) -0.1244(19) 0.0231(16) Uani 0.266(5) 1 d D . P C 2
H28D H 1.059696 0.834151 -0.148598 0.035 Uiso 0.266(5) 1 calc R U P D 2
H28E H 0.918204 0.784634 -0.076923 0.035 Uiso 0.266(5) 1 calc R U P D 2
H28F H 1.004401 0.739671 -0.189411 0.035 Uiso 0.266(5) 1 calc R U P D 2
C29* C 1.2114(19) 0.662(3) -0.114(4) 0.028(2) Uani 0.266(5) 1 d D . P C 2
H29D H 1.226800 0.601794 -0.157766 0.043 Uiso 0.266(5) 1 calc R U P D 2
H29E H 1.250999 0.640457 -0.055742 0.043 Uiso 0.266(5) 1 calc R U P D 2
H29F H 1.251340 0.729380 -0.161740 0.043 Uiso 0.266(5) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.385(2) . ?
Nd1 O5 2.401(2) . ?
Nd1 O8 2.425(2) . ?
Nd1 O7 2.433(3) . ?
Nd1 O3 2.435(2) . ?
Nd1 O4 2.449(2) 2_665 ?
Nd1 O6 2.455(2) 2_666 ?
Nd1 O2 2.459(2) 2_675 ?
O1 C1 1.272(4) . ?
O2 C3 1.264(4) . ?
C1 C2 1.389(4) . ?
C1 C3 1.560(4) 2_675 ?
C2 C3 1.404(4) . ?
C2 C4 1.525(4) . ?
C4 C6 1.524(5) . ?
C4 C7 1.533(5) . ?
C4 C5 1.547(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O3 C8 1.258(4) . ?
O4 C10 1.261(4) . ?
C8 C9 1.403(5) . ?
C8 C10 1.549(4) 2_665 ?
C9 C10 1.407(5) . ?
C9 C11 1.543(4) . ?
C11 C12 1.535(5) . ?
C11 C13 1.538(4) . ?
C11 C14 1.539(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O5 C15 1.267(4) . ?
O6 C17 1.268(4) . ?
C15 C16 1.405(4) . ?
C15 C17 1.543(4) 2_666 ?
C16 C17 1.402(4) . ?
C16 C18 1.534(5) . ?
C18 C20* 1.518(11) . ?
C18 C19 1.522(5) . ?
C18 C19* 1.524(11) . ?
C18 C21 1.525(5) . ?
C18 C21* 1.536(11) . ?
C18 C20 1.539(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19* H19D 0.9800 . ?
C19* H19E 0.9800 . ?
C19* H19F 0.9800 . ?
C20* H20D 0.9800 . ?
C20* H20E 0.9800 . ?
C20* H20F 0.9800 . ?
C21* H21D 0.9800 . ?
C21* H21E 0.9800 . ?
C21* H21F 0.9800 . ?
O7 C22* 1.245(7) . ?
O7 C22 1.247(8) . ?
N1 C22 1.326(9) . ?
N1 C25 1.467(12) . ?
N1 C24 1.475(12) . ?
C22 C23 1.534(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N1* C22* 1.349(7) . ?
N1* C25* 1.460(11) . ?
N1* C24* 1.510(9) . ?
C22* C23* 1.522(11) . ?
C23* H23D 0.9800 . ?
C23* H23E 0.9800 . ?
C23* H23F 0.9800 . ?
C24* H24D 0.9800 . ?
C24* H24E 0.9800 . ?
C24* H24F 0.9800 . ?
C25* H25D 0.9800 . ?
C25* H25E 0.9800 . ?
C25* H25F 0.9800 . ?
O8 C26* 1.256(10) . ?
N2 C26 1.321(5) . ?
N2 C28 1.455(7) . ?
N2 C29 1.460(8) . ?
C26 C27 1.505(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N2* C26* 1.327(10) . ?
N2* C28* 1.466(11) . ?
N2* C29* 1.466(12) . ?
C26* C27* 1.520(12) . ?
C27* H27D 0.9800 . ?
C27* H27E 0.9800 . ?
C27* H27F 0.9800 . ?
C28* H28D 0.9800 . ?
C28* H28E 0.9800 . ?
C28* H28F 0.9800 . ?
C29* H29D 0.9800 . ?
C29* H29E 0.9800 . ?
C29* H29F 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
O1 Nd1 O5 74.85(7) . . ?
O1 Nd1 O8 145.07(8) . . ?
O5 Nd1 O8 138.36(8) . . ?
O1 Nd1 O7 95.86(9) . . ?
O5 Nd1 O7 79.81(9) . . ?
O8 Nd1 O7 83.43(9) . . ?
O1 Nd1 O3 91.23(8) . . ?
O5 Nd1 O3 74.57(8) . . ?
O8 Nd1 O3 106.45(8) . . ?
O7 Nd1 O3 150.58(8) . . ?
O1 Nd1 O4 82.63(8) . 2_665 ?
O5 Nd1 O4 130.53(8) . 2_665 ?
O7 Nd1 O4 146.88(8) . 2_665 ?
O3 Nd1 O4 62.35(7) . 2_665 ?
O1 Nd1 O6 137.89(7) . 2_666 ?
O5 Nd1 O6 63.24(7) . 2_666 ?
O7 Nd1 O6 81.19(8) . 2_666 ?
O3 Nd1 O6 74.56(8) . 2_666 ?
O4 Nd1 O6 121.51(8) 2_665 2_666 ?
O1 Nd1 O2 63.37(7) . 2_675 ?
O5 Nd1 O2 128.02(7) . 2_675 ?
O7 Nd1 O2 75.38(8) . 2_675 ?
O3 Nd1 O2 132.50(8) . 2_675 ?
O4 Nd1 O2 74.46(8) 2_665 2_675 ?
O6 Nd1 O2 150.47(8) 2_666 2_675 ?
C1 O1 Nd1 125.1(2) . . ?
C3 O2 Nd1 123.26(19) . 2_675 ?
O1 C1 C2 125.7(3) . . ?
O1 C1 C3 111.8(3) . 2_675 ?
C2 C1 C3 122.5(3) . 2_675 ?
C1 C2 C3 114.9(3) . . ?
C1 C2 C4 121.6(3) . . ?
C3 C2 C4 123.1(3) . . ?
O2 C3 C2 125.1(3) . . ?
O2 C3 C1 113.2(3) . 2_675 ?
C2 C3 C1 121.7(3) . 2_675 ?
C6 C4 C2 109.7(3) . . ?
C6 C4 C7 109.1(3) . . ?
C2 C4 C7 111.8(3) . . ?
C6 C4 C5 109.7(3) . . ?
C2 C4 C5 112.2(3) . . ?
C7 C4 C5 104.2(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 O3 Nd1 126.3(2) . . ?
C10 O4 Nd1 124.5(2) . 2_665 ?
O3 C8 C9 125.7(3) . . ?
O3 C8 C10 112.2(3) . 2_665 ?
C9 C8 C10 122.1(3) . 2_665 ?
C8 C9 C10 114.3(3) . . ?
C8 C9 C11 125.1(3) . . ?
C10 C9 C11 120.5(3) . . ?
O4 C10 C9 124.0(3) . . ?
O4 C10 C8 113.0(3) . 2_665 ?
C9 C10 C8 122.9(3) . 2_665 ?
C12 C11 C13 108.1(3) . . ?
C12 C11 C14 109.2(3) . . ?
C13 C11 C14 106.9(3) . . ?
C12 C11 C9 109.4(3) . . ?
C13 C11 C9 113.8(3) . . ?
C14 C11 C9 109.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 O5 Nd1 123.9(2) . . ?
C17 O6 Nd1 122.83(19) . 2_666 ?
O5 C15 C16 123.3(3) . . ?
O5 C15 C17 113.1(3) . 2_666 ?
C16 C15 C17 123.6(3) . 2_666 ?
C17 C16 C15 114.5(3) . . ?
C17 C16 C18 125.6(3) . . ?
C15 C16 C18 119.9(3) . . ?
O6 C17 C16 125.2(3) . . ?
O6 C17 C15 113.2(3) . 2_666 ?
C16 C17 C15 121.6(3) . 2_666 ?
C20* C18 C19* 109.2(10) . . ?
C19 C18 C21 107.7(3) . . ?
C20* C18 C16 108.9(17) . . ?
C19 C18 C16 108.7(3) . . ?
C19* C18 C16 117.1(17) . . ?
C21 C18 C16 114.9(3) . . ?
C20* C18 C21* 108.6(10) . . ?
C19* C18 C21* 107.8(10) . . ?
C16 C18 C21* 104.8(14) . . ?
C19 C18 C20 109.8(4) . . ?
C21 C18 C20 106.7(3) . . ?
C16 C18 C20 108.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19* H19D 109.5 . . ?
C18 C19* H19E 109.5 . . ?
H19D C19* H19E 109.5 . . ?
C18 C19* H19F 109.5 . . ?
H19D C19* H19F 109.5 . . ?
H19E C19* H19F 109.5 . . ?
C18 C20* H20D 109.5 . . ?
C18 C20* H20E 109.5 . . ?
H20D C20* H20E 109.5 . . ?
C18 C20* H20F 109.5 . . ?
H20D C20* H20F 109.5 . . ?
H20E C20* H20F 109.5 . . ?
C18 C21* H21D 109.5 . . ?
C18 C21* H21E 109.5 . . ?
H21D C21* H21E 109.5 . . ?
C18 C21* H21F 109.5 . . ?
H21D C21* H21F 109.5 . . ?
H21E C21* H21F 109.5 . . ?
C22* O7 Nd1 149.0(4) . . ?
C22 O7 Nd1 160.3(5) . . ?
C22 N1 C25 124.8(19) . . ?
C22 N1 C24 113.1(16) . . ?
C25 N1 C24 122(2) . . ?
O7 C22 N1 119.4(8) . . ?
O7 C22 C23 127.7(9) . . ?
N1 C22 C23 111.8(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22* N1* C25* 121.6(12) . . ?
C22* N1* C24* 114.5(7) . . ?
C25* N1* C24* 123.8(13) . . ?
O7 C22* N1* 118.0(6) . . ?
O7 C22* C23* 124.7(9) . . ?
N1* C22* C23* 117.2(9) . . ?
C22* C23* H23D 109.5 . . ?
C22* C23* H23E 109.5 . . ?
H23D C23* H23E 109.5 . . ?
C22* C23* H23F 109.5 . . ?
H23D C23* H23F 109.5 . . ?
H23E C23* H23F 109.5 . . ?
N1* C24* H24D 109.5 . . ?
N1* C24* H24E 109.5 . . ?
H24D C24* H24E 109.5 . . ?
N1* C24* H24F 109.5 . . ?
H24D C24* H24F 109.5 . . ?
H24E C24* H24F 109.5 . . ?
N1* C25* H25D 109.5 . . ?
N1* C25* H25E 109.5 . . ?
H25D C25* H25E 109.5 . . ?
N1* C25* H25F 109.5 . . ?
H25D C25* H25F 109.5 . . ?
H25E C25* H25F 109.5 . . ?
C26* O8 Nd1 176.9(7) . . ?
C26 N2 C28 121.7(4) . . ?
C26 N2 C29 122.9(6) . . ?
C28 N2 C29 115.2(6) . . ?
N2 C26 C27 119.4(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26* N2* C28* 118.8(13) . . ?
C26* N2* C29* 125(2) . . ?
C28* N2* C29* 116(2) . . ?
O8 C26* N2* 123.1(11) . . ?
O8 C26* C27* 118.0(11) . . ?
N2* C26* C27* 118.8(12) . . ?
C26* C27* H27D 109.5 . . ?
C26* C27* H27E 109.5 . . ?
H27D C27* H27E 109.5 . . ?
C26* C27* H27F 109.5 . . ?
H27D C27* H27F 109.5 . . ?
H27E C27* H27F 109.5 . . ?
N2* C28* H28D 109.5 . . ?
N2* C28* H28E 109.5 . . ?
H28D C28* H28E 109.5 . . ?
N2* C28* H28F 109.5 . . ?
H28D C28* H28F 109.5 . . ?
H28E C28* H28F 109.5 . . ?
N2* C29* H29D 109.5 . . ?
N2* C29* H29E 109.5 . . ?
H29D C29* H29E 109.5 . . ?
N2* C29* H29F 109.5 . . ?
H29D C29* H29F 109.5 . . ?
H29E C29* H29F 109.5 . . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_prqnmof
_database_code_depnum_ccdc_archive 'CCDC 2005206'
loop_
_audit_author_name
_audit_author_address
'Georgy Fukin' 'GA Razuvaev institute of organometallic chemistry'
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H45 N2 O8 Pr'
_chemical_formula_weight         690.58

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'
O O 0.0106 0.0060 '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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8462(4)
_cell_length_b                   12.2567(4)
_cell_length_c                   13.0356(4)
_cell_angle_alpha                80.342(3)
_cell_angle_beta                 69.642(3)
_cell_angle_gamma                84.833(3)
_cell_volume                     1600.72(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12559
_cell_measurement_theta_min      3.4280
_cell_measurement_theta_max      31.9340

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    1.569
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27157
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.286
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7716
_reflns_number_gt                6867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis Pro'
_computing_cell_refinement       'CrysAlis Pro'
_computing_data_reduction        'CrysAlis Pro'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7716
_refine_ls_number_parameters     475
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0484
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.64684(2) 0.70973(2) 0.17737(2) 0.01266(3) Uani 1 1 d . . . . .
O1 O 0.46433(13) 0.83186(12) 0.16480(11) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.30122(13) 1.11729(11) -0.04407(11) 0.0183(3) Uani 1 1 d . . . . .
O3 O 0.52862(14) 0.54573(12) 0.18329(11) 0.0215(3) Uani 1 1 d . . . . .
O4 O 0.35632(14) 0.33525(12) -0.00119(11) 0.0214(3) Uani 1 1 d . . . . .
O5 O 0.48302(14) 0.68093(12) 0.36096(11) 0.0229(3) Uani 1 1 d . . . . .
O6 O 0.30114(13) 0.43267(11) 0.68550(10) 0.0175(3) Uani 1 1 d . . . . .
O7 O 0.73005(17) 0.83077(13) 0.26893(13) 0.0327(4) Uani 1 1 d D . . . .
O8 O 0.88043(13) 0.66495(12) 0.08717(11) 0.0234(3) Uani 1 1 d D . . . .
N1 N 0.7938(4) 0.8671(4) 0.4027(3) 0.0342(14) Uani 0.487(6) 1 d D U P A 1
N1* N 0.7277(5) 0.9332(3) 0.3952(4) 0.0450(15) Uani 0.513(6) 1 d D U P A 2
N2 N 1.0911(2) 0.6258(2) -0.0027(2) 0.0212(7) Uani 0.712(4) 1 d D U P B 1
N2* N 1.0668(6) 0.6790(5) -0.0591(4) 0.0224(17) Uani 0.288(4) 1 d D U P B 2
C1 C 0.47001(19) 0.90880(15) 0.08486(15) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.36245(18) 0.95413(15) 0.05575(15) 0.0139(4) Uani 1 1 d . . . . .
C3 C 0.38800(19) 1.05211(15) -0.02104(15) 0.0138(4) Uani 1 1 d . . . . .
C4 C 0.22342(19) 0.90999(17) 0.11599(17) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.1355(2) 0.93572(19) 0.0432(2) 0.0335(6) Uani 1 1 d . . . . .
H5A H 0.123309 1.016099 0.026418 0.050 Uiso 1 1 calc R U . . .
H5B H 0.049777 0.902588 0.082845 0.050 Uiso 1 1 calc R U . . .
H5C H 0.177746 0.904804 -0.025879 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1608(2) 0.9588(2) 0.2228(2) 0.0411(7) Uani 1 1 d . . . . .
H6A H 0.159029 1.039846 0.206114 0.062 Uiso 1 1 calc R U . . .
H6B H 0.212348 0.934875 0.271675 0.062 Uiso 1 1 calc R U . . .
H6C H 0.070784 0.933332 0.259380 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2276(2) 0.78210(18) 0.1413(2) 0.0323(6) Uani 1 1 d . . . . .
H7A H 0.271261 0.758466 0.196157 0.048 Uiso 1 1 calc R U . . .
H7B H 0.276637 0.751349 0.073198 0.048 Uiso 1 1 calc R U . . .
H7C H 0.137708 0.755454 0.170559 0.048 Uiso 1 1 calc R U . . .
C8 C 0.51248(19) 0.51356(16) 0.10193(15) 0.0159(4) Uani 1 1 d . . . . .
C9 C 0.44954(19) 0.41701(16) 0.10592(15) 0.0155(4) Uani 1 1 d . . . . .
C10 C 0.39553(19) 0.32999(16) 0.20967(15) 0.0168(4) Uani 1 1 d . . . . .
C11 C 0.2449(2) 0.33907(19) 0.25324(17) 0.0255(5) Uani 1 1 d . . . . .
H11A H 0.216282 0.412058 0.276096 0.038 Uiso 1 1 calc R U . . .
H11B H 0.210754 0.281361 0.316775 0.038 Uiso 1 1 calc R U . . .
H11C H 0.211161 0.329589 0.194716 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4445(2) 0.34218(17) 0.30497(16) 0.0207(4) Uani 1 1 d . . . . .
H12A H 0.407338 0.411001 0.334339 0.031 Uiso 1 1 calc R U . . .
H12B H 0.540775 0.344194 0.277198 0.031 Uiso 1 1 calc R U . . .
H12C H 0.416522 0.279086 0.363851 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4399(2) 0.21250(18) 0.17962(17) 0.0272(5) Uani 1 1 d . . . . .
H13A H 0.406538 0.157547 0.245790 0.041 Uiso 1 1 calc R U . . .
H13B H 0.536228 0.206571 0.150954 0.041 Uiso 1 1 calc R U . . .
H13C H 0.405030 0.198933 0.123072 0.041 Uiso 1 1 calc R U . . .
C14 C 0.42748(19) 0.40721(17) 0.00773(15) 0.0164(4) Uani 1 1 d . . . . .
C15 C 0.47984(19) 0.59432(15) 0.42999(15) 0.0137(4) Uani 1 1 d . . . . .
C16 C 0.36622(18) 0.55979(16) 0.51870(15) 0.0148(4) Uani 1 1 d . . . . .
C17 C 0.23413(19) 0.62337(17) 0.53005(16) 0.0238(5) Uani 1 1 d D . . . .
C18 C 0.2003(3) 0.6175(4) 0.4255(2) 0.0517(12) Uani 0.851(5) 1 d D U P C 1
H18A H 0.272665 0.646899 0.359691 0.078 Uiso 0.851(5) 1 calc R U P C 1
H18B H 0.119485 0.661656 0.428502 0.078 Uiso 0.851(5) 1 calc R U P C 1
H18C H 0.187302 0.540343 0.421971 0.078 Uiso 0.851(5) 1 calc R U P C 1
C19 C 0.2456(3) 0.7441(2) 0.5432(3) 0.0493(11) Uani 0.851(5) 1 d D U P C 1
H19A H 0.317381 0.778385 0.479782 0.074 Uiso 0.851(5) 1 calc R U P C 1
H19B H 0.263864 0.745642 0.611437 0.074 Uiso 0.851(5) 1 calc R U P C 1
H19C H 0.162781 0.785260 0.546674 0.074 Uiso 0.851(5) 1 calc R U P C 1
C20 C 0.1172(2) 0.5771(2) 0.6284(2) 0.0293(8) Uani 0.851(5) 1 d D U P C 1
H20A H 0.133071 0.580763 0.697318 0.044 Uiso 0.851(5) 1 calc R U P C 1
H20B H 0.106016 0.499935 0.623536 0.044 Uiso 0.851(5) 1 calc R U P C 1
H20C H 0.037290 0.621030 0.627656 0.044 Uiso 0.851(5) 1 calc R U P C 1
C18* C 0.220(2) 0.688(2) 0.4236(11) 0.0517(12) Uani 0.149(5) 1 d D U P C 2
H18D H 0.275448 0.752809 0.399763 0.078 Uiso 0.149(5) 1 calc R U P C 2
H18E H 0.127774 0.712828 0.437190 0.078 Uiso 0.149(5) 1 calc R U P C 2
H18F H 0.247155 0.640521 0.365717 0.078 Uiso 0.149(5) 1 calc R U P C 2
C19* C 0.197(2) 0.6893(18) 0.6269(14) 0.067(7) Uani 0.149(5) 1 d D U P C 2
H19D H 0.268090 0.738432 0.616152 0.101 Uiso 0.149(5) 1 calc R U P C 2
H19E H 0.182426 0.638152 0.696009 0.101 Uiso 0.149(5) 1 calc R U P C 2
H19F H 0.115949 0.733634 0.630446 0.101 Uiso 0.149(5) 1 calc R U P C 2
C20* C 0.1286(13) 0.5367(11) 0.5606(16) 0.041(5) Uani 0.149(5) 1 d D U P C 2
H20D H 0.148631 0.491975 0.500763 0.061 Uiso 0.149(5) 1 calc R U P C 2
H20E H 0.042227 0.574249 0.571503 0.061 Uiso 0.149(5) 1 calc R U P C 2
H20F H 0.127452 0.488638 0.629016 0.061 Uiso 0.149(5) 1 calc R U P C 2
C21 C 0.38612(18) 0.46992(15) 0.59383(15) 0.0135(4) Uani 1 1 d . . . . .
C22 C 0.7349(6) 0.8969(4) 0.3290(4) 0.0336(15) Uani 0.487(6) 1 d D U P A 1
C23 C 0.6849(10) 1.0158(6) 0.3117(8) 0.070(3) Uani 0.487(6) 1 d D U P A 1
H23A H 0.665746 1.030163 0.242420 0.104 Uiso 0.487(6) 1 calc R U P A 1
H23B H 0.752147 1.066107 0.307995 0.104 Uiso 0.487(6) 1 calc R U P A 1
H23C H 0.604474 1.028094 0.373518 0.104 Uiso 0.487(6) 1 calc R U P A 1
C24 C 0.8510(14) 0.7542(7) 0.4083(14) 0.061(2) Uani 0.487(6) 1 d D U P A 1
H24A H 0.806785 0.707697 0.378402 0.092 Uiso 0.487(6) 1 calc R U P A 1
H24B H 0.839304 0.723966 0.485479 0.092 Uiso 0.487(6) 1 calc R U P A 1
H24C H 0.945037 0.755494 0.364757 0.092 Uiso 0.487(6) 1 calc R U P A 1
C25 C 0.8140(12) 0.9394(10) 0.4739(9) 0.057(2) Uani 0.487(6) 1 d D U P A 1
H25A H 0.760799 0.914750 0.551038 0.085 Uiso 0.487(6) 1 calc R U P A 1
H25B H 0.787544 1.015734 0.451601 0.085 Uiso 0.487(6) 1 calc R U P A 1
H25C H 0.907201 0.936167 0.466822 0.085 Uiso 0.487(6) 1 calc R U P A 1
C22* C 0.7637(5) 0.8425(3) 0.3484(3) 0.0245(12) Uani 0.513(6) 1 d D U P A 2
C23* C 0.8447(8) 0.7550(6) 0.3965(10) 0.0351(19) Uani 0.513(6) 1 d D U P A 2
H23D H 0.889494 0.705174 0.342356 0.053 Uiso 0.513(6) 1 calc R U P A 2
H23E H 0.786775 0.712416 0.463913 0.053 Uiso 0.513(6) 1 calc R U P A 2
H23F H 0.910305 0.790977 0.414416 0.053 Uiso 0.513(6) 1 calc R U P A 2
C24* C 0.6434(9) 1.0159(7) 0.3533(7) 0.061(2) Uani 0.513(6) 1 d D U P A 2
H24D H 0.585758 0.978428 0.327722 0.092 Uiso 0.513(6) 1 calc R U P A 2
H24E H 0.698408 1.067034 0.291583 0.092 Uiso 0.513(6) 1 calc R U P A 2
H24F H 0.589669 1.057378 0.412582 0.092 Uiso 0.513(6) 1 calc R U P A 2
C25* C 0.7634(11) 0.9565(10) 0.4877(8) 0.057(2) Uani 0.513(6) 1 d D U P A 2
H25D H 0.795877 0.888014 0.522175 0.085 Uiso 0.513(6) 1 calc R U P A 2
H25E H 0.685905 0.985892 0.542430 0.085 Uiso 0.513(6) 1 calc R U P A 2
H25F H 0.832455 1.011128 0.460365 0.085 Uiso 0.513(6) 1 calc R U P A 2
C26 C 0.9796(3) 0.6812(2) 0.0018(2) 0.0193(6) Uani 0.712(4) 1 d D U P B 1
C27 C 0.9721(7) 0.7609(7) -0.0981(5) 0.0248(14) Uani 0.712(4) 1 d D U P B 1
H27A H 0.879829 0.781413 -0.088803 0.037 Uiso 0.712(4) 1 calc R U P B 1
H27B H 1.011648 0.725370 -0.164656 0.037 Uiso 0.712(4) 1 calc R U P B 1
H27C H 1.020028 0.827463 -0.105525 0.037 Uiso 0.712(4) 1 calc R U P B 1
C28 C 1.1014(6) 0.5458(6) 0.0913(6) 0.0236(13) Uani 0.712(4) 1 d D U P B 1
H28A H 1.015380 0.540087 0.150187 0.035 Uiso 0.712(4) 1 calc R U P B 1
H28B H 1.165724 0.570536 0.118998 0.035 Uiso 0.712(4) 1 calc R U P B 1
H28C H 1.129932 0.473185 0.067408 0.035 Uiso 0.712(4) 1 calc R U P B 1
C29 C 1.2113(4) 0.6337(6) -0.0994(4) 0.0271(11) Uani 0.712(4) 1 d D U P B 1
H29A H 1.205793 0.700832 -0.150581 0.041 Uiso 0.712(4) 1 calc R U P B 1
H29B H 1.221315 0.568610 -0.136652 0.041 Uiso 0.712(4) 1 calc R U P B 1
H29C H 1.287281 0.636815 -0.075931 0.041 Uiso 0.712(4) 1 calc R U P B 1
C26* C 0.9972(5) 0.6336(6) 0.0411(5) 0.0193(6) Uani 0.288(4) 1 d D U P B 2
C27* C 1.0645(14) 0.5462(16) 0.1025(15) 0.025(4) Uani 0.288(4) 1 d D U P B 2
H27D H 0.999564 0.493703 0.153153 0.038 Uiso 0.288(4) 1 calc R U P B 2
H27E H 1.104220 0.581757 0.144856 0.038 Uiso 0.288(4) 1 calc R U P B 2
H27F H 1.133133 0.506537 0.049310 0.038 Uiso 0.288(4) 1 calc R U P B 2
C28* C 1.0034(17) 0.7613(17) -0.1213(13) 0.025(4) Uani 0.288(4) 1 d D U P B 2
H28D H 0.917527 0.784387 -0.071680 0.038 Uiso 0.288(4) 1 calc R U P B 2
H28E H 0.991185 0.728923 -0.180842 0.038 Uiso 0.288(4) 1 calc R U P B 2
H28F H 1.058812 0.825775 -0.153208 0.038 Uiso 0.288(4) 1 calc R U P B 2
C29* C 1.2061(10) 0.6570(17) -0.1183(15) 0.0271(11) Uani 0.288(4) 1 d D U P B 2
H29D H 1.251621 0.632774 -0.064878 0.041 Uiso 0.288(4) 1 calc R U P B 2
H29E H 1.245037 0.724700 -0.165874 0.041 Uiso 0.288(4) 1 calc R U P B 2
H29F H 1.214921 0.598744 -0.163757 0.041 Uiso 0.288(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1 2.4074(13) . ?
Pr1 O5 2.4249(13) . ?
Pr1 O8 2.4487(13) . ?
Pr1 O7 2.4546(16) . ?
Pr1 O3 2.4564(14) . ?
Pr1 O6 2.4572(12) 2_666 ?
Pr1 O4 2.4622(14) 2_665 ?
Pr1 O2 2.4758(12) 2_675 ?
O1 C1 1.271(2) . ?
O2 C3 1.263(2) . ?
O3 C8 1.262(2) . ?
O4 C14 1.267(2) . ?
O5 C15 1.266(2) . ?
O6 C21 1.270(2) . ?
O7 C22 1.234(4) . ?
O7 C22* 1.245(4) . ?
O8 C26 1.251(3) . ?
O8 C26* 1.254(4) . ?
N1 C22 1.316(4) . ?
N1 C24 1.465(5) . ?
N1 C25 1.466(5) . ?
N1* C22* 1.322(4) . ?
N1* C25* 1.464(5) . ?
N1* C24* 1.469(4) . ?
N2 C26 1.321(3) . ?
N2 C29 1.462(3) . ?
N2 C28 1.465(4) . ?
N2* C26* 1.316(5) . ?
N2* C29* 1.461(5) . ?
N2* C28* 1.463(5) . ?
C1 C2 1.391(3) . ?
C1 C3 1.550(3) 2_675 ?
C2 C3 1.409(2) . ?
C2 C4 1.537(3) . ?
C4 C6 1.518(3) . ?
C4 C5 1.544(3) . ?
C4 C7 1.547(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.403(3) . ?
C8 C14 1.553(2) 2_665 ?
C9 C14 1.407(3) . ?
C9 C10 1.545(2) . ?
C10 C11 1.532(3) . ?
C10 C12 1.544(3) . ?
C10 C13 1.547(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.405(3) . ?
C15 C21 1.546(3) 2_666 ?
C16 C21 1.401(2) . ?
C16 C17 1.540(3) . ?
C17 C20 1.526(3) . ?
C17 C19* 1.529(5) . ?
C17 C18* 1.529(5) . ?
C17 C20* 1.535(5) . ?
C17 C19 1.539(3) . ?
C17 C18 1.543(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18* H18D 0.9800 . ?
C18* H18E 0.9800 . ?
C18* H18F 0.9800 . ?
C19* H19D 0.9800 . ?
C19* H19E 0.9800 . ?
C19* H19F 0.9800 . ?
C20* H20D 0.9800 . ?
C20* H20E 0.9800 . ?
C20* H20F 0.9800 . ?
C22 C23 1.517(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22* C23* 1.518(4) . ?
C23* H23D 0.9800 . ?
C23* H23E 0.9800 . ?
C23* H23F 0.9800 . ?
C24* H24D 0.9800 . ?
C24* H24E 0.9800 . ?
C24* H24F 0.9800 . ?
C25* H25D 0.9800 . ?
C25* H25E 0.9800 . ?
C25* H25F 0.9800 . ?
C26 C27 1.513(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26* C27* 1.516(5) . ?
C27* H27D 0.9800 . ?
C27* H27E 0.9800 . ?
C27* H27F 0.9800 . ?
C28* H28D 0.9800 . ?
C28* H28E 0.9800 . ?
C28* H28F 0.9800 . ?
C29* H29D 0.9800 . ?
C29* H29E 0.9800 . ?
C29* H29F 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
O1 Pr1 O5 75.28(4) . . ?
O1 Pr1 O8 144.84(4) . . ?
O5 Pr1 O8 138.24(5) . . ?
O1 Pr1 O7 95.04(6) . . ?
O5 Pr1 O7 80.31(5) . . ?
O8 Pr1 O7 83.86(6) . . ?
O1 Pr1 O3 91.97(5) . . ?
O5 Pr1 O3 74.34(5) . . ?
O8 Pr1 O3 105.91(5) . . ?
O7 Pr1 O3 151.00(5) . . ?
O1 Pr1 O6 138.08(4) . 2_666 ?
O5 Pr1 O6 62.93(4) . 2_666 ?
O8 Pr1 O6 76.70(4) . 2_666 ?
O7 Pr1 O6 81.63(5) . 2_666 ?
O3 Pr1 O6 74.48(5) . 2_666 ?
O1 Pr1 O4 82.88(5) . 2_665 ?
O5 Pr1 O4 130.10(5) . 2_665 ?
O8 Pr1 O4 79.47(5) . 2_665 ?
O7 Pr1 O4 146.79(5) . 2_665 ?
O3 Pr1 O4 62.04(4) . 2_665 ?
O6 Pr1 O4 121.38(5) 2_666 2_665 ?
O1 Pr1 O2 62.94(4) . 2_675 ?
O5 Pr1 O2 128.87(5) . 2_675 ?
O8 Pr1 O2 82.97(4) . 2_675 ?
O7 Pr1 O2 75.63(5) . 2_675 ?
O3 Pr1 O2 131.90(4) . 2_675 ?
O6 Pr1 O2 150.90(5) 2_666 2_675 ?
O4 Pr1 O2 73.98(5) 2_665 2_675 ?
C1 O1 Pr1 124.37(12) . . ?
C3 O2 Pr1 123.30(12) . 2_675 ?
C8 O3 Pr1 126.26(12) . . ?
C14 O4 Pr1 124.99(12) . 2_665 ?
C15 O5 Pr1 123.54(12) . . ?
C21 O6 Pr1 123.22(12) . 2_666 ?
C22 O7 Pr1 162.1(3) . . ?
C22* O7 Pr1 148.4(2) . . ?
C26 O8 Pr1 146.60(15) . . ?
C26* O8 Pr1 175.0(4) . . ?
C22 N1 C24 116.8(7) . . ?
C22 N1 C25 125.4(6) . . ?
C24 N1 C25 117.8(8) . . ?
C22* N1* C25* 124.8(6) . . ?
C22* N1* C24* 117.8(6) . . ?
C25* N1* C24* 117.4(7) . . ?
C26 N2 C29 124.8(3) . . ?
C26 N2 C28 121.1(3) . . ?
C29 N2 C28 114.1(4) . . ?
C26* N2* C29* 126.9(8) . . ?
C26* N2* C28* 119.2(8) . . ?
C29* N2* C28* 114.0(10) . . ?
O1 C1 C2 124.82(18) . . ?
O1 C1 C3 112.56(16) . 2_675 ?
C2 C1 C3 122.62(16) . 2_675 ?
C1 C2 C3 114.47(17) . . ?
C1 C2 C4 121.90(16) . . ?
C3 C2 C4 123.03(17) . . ?
O2 C3 C2 125.04(18) . . ?
O2 C3 C1 113.20(15) . 2_675 ?
C2 C3 C1 121.75(16) . 2_675 ?
C6 C4 C2 109.55(18) . . ?
C6 C4 C5 110.3(2) . . ?
C2 C4 C5 112.03(16) . . ?
C6 C4 C7 109.94(18) . . ?
C2 C4 C7 110.99(17) . . ?
C5 C4 C7 103.88(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 125.55(17) . . ?
O3 C8 C14 112.47(17) . 2_665 ?
C9 C8 C14 121.97(17) . 2_665 ?
C8 C9 C14 114.68(16) . . ?
C8 C9 C10 125.23(17) . . ?
C14 C9 C10 119.89(17) . . ?
C11 C10 C12 107.88(16) . . ?
C11 C10 C9 109.67(16) . . ?
C12 C10 C9 113.70(16) . . ?
C11 C10 C13 109.19(17) . . ?
C12 C10 C13 106.62(17) . . ?
C9 C10 C13 109.65(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C9 124.57(17) . . ?
O4 C14 C8 112.79(16) . 2_665 ?
C9 C14 C8 122.64(17) . 2_665 ?
O5 C15 C16 123.52(17) . . ?
O5 C15 C21 113.00(16) . 2_666 ?
C16 C15 C21 123.48(16) . 2_666 ?
C21 C16 C15 114.96(17) . . ?
C21 C16 C17 125.15(17) . . ?
C15 C16 C17 119.83(16) . . ?
C19* C17 C18* 114.7(13) . . ?
C19* C17 C20* 106.5(12) . . ?
C18* C17 C20* 101.2(12) . . ?
C20 C17 C19 106.6(2) . . ?
C20 C17 C16 115.15(17) . . ?
C19* C17 C16 109.8(9) . . ?
C18* C17 C16 116.3(8) . . ?
C20* C17 C16 107.1(6) . . ?
C19 C17 C16 109.70(19) . . ?
C20 C17 C18 106.4(2) . . ?
C19 C17 C18 111.1(3) . . ?
C16 C17 C18 107.94(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18* H18D 109.5 . . ?
C17 C18* H18E 109.5 . . ?
H18D C18* H18E 109.5 . . ?
C17 C18* H18F 109.5 . . ?
H18D C18* H18F 109.5 . . ?
H18E C18* H18F 109.5 . . ?
C17 C19* H19D 109.5 . . ?
C17 C19* H19E 109.5 . . ?
H19D C19* H19E 109.5 . . ?
C17 C19* H19F 109.5 . . ?
H19D C19* H19F 109.5 . . ?
H19E C19* H19F 109.5 . . ?
C17 C20* H20D 109.5 . . ?
C17 C20* H20E 109.5 . . ?
H20D C20* H20E 109.5 . . ?
C17 C20* H20F 109.5 . . ?
H20D C20* H20F 109.5 . . ?
H20E C20* H20F 109.5 . . ?
O6 C21 C16 125.66(17) . . ?
O6 C21 C15 113.28(15) . 2_666 ?
C16 C21 C15 121.06(16) . 2_666 ?
O7 C22 N1 119.9(5) . . ?
O7 C22 C23 120.6(6) . . ?
N1 C22 C23 119.3(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C22* N1* 120.1(4) . . ?
O7 C22* C23* 122.6(5) . . ?
N1* C22* C23* 117.3(6) . . ?
C22* C23* H23D 109.5 . . ?
C22* C23* H23E 109.5 . . ?
H23D C23* H23E 109.5 . . ?
C22* C23* H23F 109.5 . . ?
H23D C23* H23F 109.5 . . ?
H23E C23* H23F 109.5 . . ?
N1* C24* H24D 109.5 . . ?
N1* C24* H24E 109.5 . . ?
H24D C24* H24E 109.5 . . ?
N1* C24* H24F 109.5 . . ?
H24D C24* H24F 109.5 . . ?
H24E C24* H24F 109.5 . . ?
N1* C25* H25D 109.5 . . ?
N1* C25* H25E 109.5 . . ?
H25D C25* H25E 109.5 . . ?
N1* C25* H25F 109.5 . . ?
H25D C25* H25F 109.5 . . ?
H25E C25* H25F 109.5 . . ?
O8 C26 N2 119.8(2) . . ?
O8 C26 C27 120.8(3) . . ?
N2 C26 C27 119.4(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 C26* N2* 121.4(5) . . ?
O8 C26* C27* 120.5(7) . . ?
N2* C26* C27* 118.1(8) . . ?
C26* C27* H27D 109.5 . . ?
C26* C27* H27E 109.5 . . ?
H27D C27* H27E 109.5 . . ?
C26* C27* H27F 109.5 . . ?
H27D C27* H27F 109.5 . . ?
H27E C27* H27F 109.5 . . ?
N2* C28* H28D 109.5 . . ?
N2* C28* H28E 109.5 . . ?
H28D C28* H28E 109.5 . . ?
N2* C28* H28F 109.5 . . ?
H28D C28* H28F 109.5 . . ?
H28E C28* H28F 109.5 . . ?
N2* C29* H29D 109.5 . . ?
N2* C29* H29E 109.5 . . ?
H29D C29* H29E 109.5 . . ?
N2* C29* H29F 109.5 . . ?
H29D C29* H29F 109.5 . . ?
H29E C29* H29F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 O1 C1 C2 156.77(15) . . . . ?
Pr1 O1 C1 C3 -23.0(2) . . . 2_675 ?
O1 C1 C2 C3 168.14(19) . . . . ?
C3 C1 C2 C3 -12.1(3) 2_675 . . . ?
O1 C1 C2 C4 -3.2(3) . . . . ?
C3 C1 C2 C4 176.58(18) 2_675 . . . ?
Pr1 O2 C3 C2 178.73(14) 2_675 . . . ?
Pr1 O2 C3 C1 -0.2(2) 2_675 . . 2_675 ?
C1 C2 C3 O2 -166.81(18) . . . . ?
C4 C2 C3 O2 4.4(3) . . . . ?
C1 C2 C3 C1 12.0(3) . . . 2_675 ?
C4 C2 C3 C1 -176.80(18) . . . 2_675 ?
C1 C2 C4 C6 81.2(2) . . . . ?
C3 C2 C4 C6 -89.3(2) . . . . ?
C1 C2 C4 C5 -156.0(2) . . . . ?
C3 C2 C4 C5 33.5(3) . . . . ?
C1 C2 C4 C7 -40.4(3) . . . . ?
C3 C2 C4 C7 149.1(2) . . . . ?
Pr1 O3 C8 C9 177.09(14) . . . . ?
Pr1 O3 C8 C14 -2.1(2) . . . 2_665 ?
O3 C8 C9 C14 171.45(19) . . . . ?
C14 C8 C9 C14 -9.4(3) 2_665 . . . ?
O3 C8 C9 C10 -3.5(3) . . . . ?
C14 C8 C9 C10 175.71(17) 2_665 . . . ?
C8 C9 C10 C11 107.1(2) . . . . ?
C14 C9 C10 C11 -67.5(2) . . . . ?
C8 C9 C10 C12 -13.7(3) . . . . ?
C14 C9 C10 C12 171.59(18) . . . . ?
C8 C9 C10 C13 -133.0(2) . . . . ?
C14 C9 C10 C13 52.4(2) . . . . ?
Pr1 O4 C14 C9 -166.24(15) 2_665 . . . ?
Pr1 O4 C14 C8 14.7(2) 2_665 . . 2_665 ?
C8 C9 C14 O4 -169.52(19) . . . . ?
C10 C9 C14 O4 5.7(3) . . . . ?
C8 C9 C14 C8 9.5(3) . . . 2_665 ?
C10 C9 C14 C8 -175.34(17) . . . 2_665 ?
Pr1 O5 C15 C16 -158.01(15) . . . . ?
Pr1 O5 C15 C21 21.7(2) . . . 2_666 ?
O5 C15 C16 C21 -172.33(18) . . . . ?
C21 C15 C16 C21 8.0(3) 2_666 . . . ?
O5 C15 C16 C17 5.0(3) . . . . ?
C21 C15 C16 C17 -174.61(17) 2_666 . . . ?
C21 C16 C17 C20 -3.9(3) . . . . ?
C15 C16 C17 C20 179.0(2) . . . . ?
C21 C16 C17 C19* 69.0(11) . . . . ?
C15 C16 C17 C19* -108.0(11) . . . . ?
C21 C16 C17 C18* -158.5(13) . . . . ?
C15 C16 C17 C18* 24.4(13) . . . . ?
C21 C16 C17 C20* -46.2(8) . . . . ?
C15 C16 C17 C20* 136.7(8) . . . . ?
C21 C16 C17 C19 116.3(2) . . . . ?
C15 C16 C17 C19 -60.8(3) . . . . ?
C21 C16 C17 C18 -122.5(3) . . . . ?
C15 C16 C17 C18 60.4(3) . . . . ?
Pr1 O6 C21 C16 -171.85(15) 2_666 . . . ?
Pr1 O6 C21 C15 8.1(2) 2_666 . . 2_666 ?
C15 C16 C21 O6 172.08(19) . . . . ?
C17 C16 C21 O6 -5.1(3) . . . . ?
C15 C16 C21 C15 -7.8(3) . . . 2_666 ?
C17 C16 C21 C15 174.98(18) . . . 2_666 ?
Pr1 O7 C22 N1 120.7(7) . . . . ?
Pr1 O7 C22 C23 -65.1(11) . . . . ?
C24 N1 C22 O7 -0.1(10) . . . . ?
C25 N1 C22 O7 175.8(7) . . . . ?
C24 N1 C22 C23 -174.4(9) . . . . ?
C25 N1 C22 C23 1.5(10) . . . . ?
Pr1 O7 C22* N1* -137.4(4) . . . . ?
Pr1 O7 C22* C23* 41.8(8) . . . . ?
C25* N1* C22* O7 -178.9(7) . . . . ?
C24* N1* C22* O7 2.5(8) . . . . ?
C25* N1* C22* C23* 1.8(10) . . . . ?
C24* N1* C22* C23* -176.8(6) . . . . ?
Pr1 O8 C26 N2 -177.33(19) . . . . ?
Pr1 O8 C26 C27 0.6(7) . . . . ?
C29 N2 C26 O8 176.9(5) . . . . ?
C28 N2 C26 O8 -0.5(6) . . . . ?
C29 N2 C26 C27 -1.1(8) . . . . ?
C28 N2 C26 C27 -178.4(7) . . . . ?
C29* N2* C26* O8 174.5(14) . . . . ?
C28* N2* C26* O8 -5.0(16) . . . . ?
C29* N2* C26* C27* -2(2) . . . . ?
C28* N2* C26* C27* 178.3(17) . . . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.078

