#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002913.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_7002913
loop_
_publ_author_name
'Janini, Thomas E.'
'Rakosi, III, Robert'
'Durr, Christopher B.'
'Bertke, Jeffrey A.'
'Bunge, Scott D.'
_publ_section_title
;
 1,1,3,3-Tetramethylguanidine solvated lanthanide aryloxides:
 pre-catalysts for intramolecular hydroalkoxylation
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10601
_journal_page_last               10608
_journal_paper_doi               10.1039/b917377c
_journal_year                    2009
_chemical_formula_sum            'C45 H79 N6 Nd O3'
_chemical_formula_weight         896.38
_chemical_name_common            '(Nd(OCH2CH2CH2CCH)(4MeDBP)2(H-TMG)2) (3)'
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.079(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.133(2)
_cell_length_b                   15.229(2)
_cell_length_c                   19.850(3)
_cell_measurement_reflns_used    6506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      2.18
_cell_volume                     4864.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38000
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7690
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                6858
_reflns_number_total             8625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917377c.txt
_cod_data_source_block           bob018
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4864.3(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7002913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.226416(11) 0.692125(12) 0.354217(10) 0.02230(9) Uani 1 1 d . . .
O1 O 0.36417(16) 0.67889(17) 0.36978(15) 0.0295(6) Uani 1 1 d . . .
O2 O 0.08911(15) 0.67191(17) 0.29379(14) 0.0239(6) Uani 1 1 d . . .
O3 O 0.23291(17) 0.76229(19) 0.44743(14) 0.0357(7) Uani 1 1 d . . .
N1 N 0.2526(2) 0.8017(2) 0.2688(2) 0.0358(8) Uani 1 1 d . . .
H1 H 0.3047 0.7915 0.2731 0.043 Uiso 1 1 calc R . .
N2 N 0.1577(2) 0.9071(2) 0.2081(2) 0.0396(9) Uani 1 1 d . . .
N3 N 0.2801(2) 0.8925(2) 0.1833(2) 0.0425(9) Uani 1 1 d . . .
N4 N 0.2086(2) 0.5320(2) 0.38216(18) 0.0321(7) Uani 1 1 d . . .
H4 H 0.1582 0.5173 0.3543 0.038 Uiso 1 1 calc R . .
N5 N 0.3101(2) 0.4688(2) 0.47880(19) 0.0414(9) Uani 1 1 d . . .
N6 N 0.2081(3) 0.3786(2) 0.4016(2) 0.0450(9) Uani 1 1 d . . .
C1 C 0.6504(3) 0.7457(4) 0.2948(4) 0.0670(16) Uani 1 1 d . . .
H1A H 0.6948 0.7034 0.3172 0.101 Uiso 1 1 calc R . .
H1B H 0.6704 0.8052 0.3101 0.101 Uiso 1 1 calc R . .
H1C H 0.6338 0.7414 0.2425 0.101 Uiso 1 1 calc R . .
C2 C 0.5761(3) 0.7257(3) 0.3175(3) 0.0430(11) Uani 1 1 d . . .
C3 C 0.5248(3) 0.6557(3) 0.2890(3) 0.0409(10) Uani 1 1 d . . .
H3 H 0.5375 0.6192 0.2554 0.049 Uiso 1 1 calc R . .
C4 C 0.4548(2) 0.6353(3) 0.3069(2) 0.0311(9) Uani 1 1 d . . .
C5 C 0.4350(2) 0.6912(2) 0.3562(2) 0.0278(8) Uani 1 1 d . . .
C6 C 0.4902(2) 0.7609(3) 0.3899(2) 0.0309(9) Uani 1 1 d . . .
C7 C 0.5582(3) 0.7759(3) 0.3691(3) 0.0379(10) Uani 1 1 d . . .
H7 H 0.5946 0.8228 0.3911 0.046 Uiso 1 1 calc R . .
C8 C 0.4062(4) 0.4908(3) 0.3352(3) 0.0617(15) Uani 1 1 d . . .
H8A H 0.3840 0.5204 0.3686 0.092 Uiso 1 1 calc R . .
H8B H 0.4639 0.4731 0.3607 0.092 Uiso 1 1 calc R . .
H8C H 0.3727 0.4387 0.3153 0.092 Uiso 1 1 calc R . .
C9 C 0.4035(3) 0.5528(3) 0.2750(3) 0.0406(11) Uani 1 1 d . . .
C10 C 0.4370(3) 0.5024(4) 0.2239(3) 0.0696(17) Uani 1 1 d . . .
H10A H 0.4945 0.4843 0.2496 0.104 Uiso 1 1 calc R . .
H10B H 0.4353 0.5403 0.1835 0.104 Uiso 1 1 calc R . .
H10C H 0.4027 0.4502 0.2059 0.104 Uiso 1 1 calc R . .
C11 C 0.3141(3) 0.5744(4) 0.2307(4) 0.0748(19) Uani 1 1 d . . .
H11A H 0.2864 0.5216 0.2055 0.112 Uiso 1 1 calc R . .
H11B H 0.3131 0.6201 0.1957 0.112 Uiso 1 1 calc R . .
H11C H 0.2850 0.5955 0.2623 0.112 Uiso 1 1 calc R . .
C12 C 0.4776(3) 0.8199(3) 0.4489(3) 0.0377(10) Uani 1 1 d . . .
C13 C 0.5558(3) 0.8752(4) 0.4865(3) 0.0589(15) Uani 1 1 d . . .
H13A H 0.5640 0.9176 0.4524 0.088 Uiso 1 1 calc R . .
H13B H 0.6043 0.8365 0.5039 0.088 Uiso 1 1 calc R . .
H13C H 0.5487 0.9067 0.5271 0.088 Uiso 1 1 calc R . .
C14 C 0.4596(3) 0.7659(3) 0.5071(2) 0.0464(11) Uani 1 1 d . . .
H14A H 0.4555 0.8053 0.5448 0.070 Uiso 1 1 calc R . .
H14B H 0.5048 0.7238 0.5279 0.070 Uiso 1 1 calc R . .
H14C H 0.4071 0.7341 0.4859 0.070 Uiso 1 1 calc R . .
C15 C 0.4064(3) 0.8848(3) 0.4163(3) 0.0502(12) Uani 1 1 d . . .
H15A H 0.4016 0.9239 0.4539 0.075 Uiso 1 1 calc R . .
H15B H 0.3543 0.8524 0.3949 0.075 Uiso 1 1 calc R . .
H15C H 0.4177 0.9197 0.3792 0.075 Uiso 1 1 calc R . .
C16 C -0.2561(3) 0.5989(4) 0.1586(3) 0.0537(14) Uani 1 1 d . . .
H16A H -0.2682 0.5423 0.1764 0.081 Uiso 1 1 calc R . .
H16B H -0.2694 0.5955 0.1065 0.081 Uiso 1 1 calc R . .
H16C H -0.2897 0.6449 0.1697 0.081 Uiso 1 1 calc R . .
C17 C -0.1645(2) 0.6204(3) 0.1943(2) 0.0335(9) Uani 1 1 d . . .
C18 C -0.1329(2) 0.6497(3) 0.2644(2) 0.0319(9) Uani 1 1 d . . .
H18 H -0.1703 0.6577 0.2898 0.038 Uiso 1 1 calc R . .
C19 C -0.0487(2) 0.6684(2) 0.2998(2) 0.0254(8) Uani 1 1 d . . .
C20 C 0.0080(2) 0.6559(2) 0.26222(18) 0.0204(7) Uani 1 1 d . . .
C21 C -0.0239(2) 0.6259(2) 0.18929(19) 0.0234(8) Uani 1 1 d . . .
C22 C -0.1092(2) 0.6098(3) 0.1585(2) 0.0278(8) Uani 1 1 d . . .
H22 H -0.1301 0.5905 0.1100 0.033 Uiso 1 1 calc R . .
C23 C 0.0331(2) 0.6110(3) 0.1445(2) 0.0284(8) Uani 1 1 d . . .
C24 C -0.0148(3) 0.5795(3) 0.0678(2) 0.0432(11) Uani 1 1 d . . .
H24A H -0.0420 0.5234 0.0697 0.065 Uiso 1 1 calc R . .
H24B H 0.0239 0.5718 0.0416 0.065 Uiso 1 1 calc R . .
H24C H -0.0569 0.6233 0.0431 0.065 Uiso 1 1 calc R . .
C25 C 0.0973(3) 0.5392(3) 0.1797(3) 0.0429(11) Uani 1 1 d . . .
H25A H 0.1332 0.5590 0.2272 0.064 Uiso 1 1 calc R . .
H25B H 0.1312 0.5276 0.1497 0.064 Uiso 1 1 calc R . .
H25C H 0.0685 0.4853 0.1846 0.064 Uiso 1 1 calc R . .
C26 C 0.0762(3) 0.6965(3) 0.1370(2) 0.0419(11) Uani 1 1 d . . .
H26A H 0.0343 0.7405 0.1126 0.063 Uiso 1 1 calc R . .
H26B H 0.1124 0.6856 0.1089 0.063 Uiso 1 1 calc R . .
H26C H 0.1096 0.7181 0.1847 0.063 Uiso 1 1 calc R . .
C27 C -0.0201(3) 0.7043(3) 0.3773(2) 0.0304(9) Uani 1 1 d . . .
C28 C -0.0925(3) 0.7132(4) 0.4060(3) 0.0535(14) Uani 1 1 d . . .
H28A H -0.0722 0.7393 0.4541 0.080 Uiso 1 1 calc R . .
H28B H -0.1159 0.6551 0.4084 0.080 Uiso 1 1 calc R . .
H28C H -0.1356 0.7510 0.3739 0.080 Uiso 1 1 calc R . .
C29 C 0.0166(3) 0.7964(3) 0.3795(3) 0.0401(11) Uani 1 1 d . . .
H29A H 0.0295 0.8212 0.4276 0.060 Uiso 1 1 calc R . .
H29B H -0.0239 0.8341 0.3445 0.060 Uiso 1 1 calc R . .
H29C H 0.0675 0.7929 0.3676 0.060 Uiso 1 1 calc R . .
C30 C 0.0444(3) 0.6438(3) 0.4296(2) 0.0395(10) Uani 1 1 d . . .
H30A H 0.0921 0.6367 0.4135 0.059 Uiso 1 1 calc R . .
H30B H 0.0193 0.5864 0.4310 0.059 Uiso 1 1 calc R . .
H30C H 0.0630 0.6699 0.4777 0.059 Uiso 1 1 calc R . .
C31 C 0.2317(3) 0.8645(3) 0.2222(2) 0.0327(9) Uani 1 1 d . . .
C32 C 0.1128(3) 0.8977(3) 0.2579(3) 0.0466(12) Uani 1 1 d . . .
H32A H 0.0793 0.8439 0.2467 0.070 Uiso 1 1 calc R . .
H32B H 0.0763 0.9485 0.2536 0.070 Uiso 1 1 calc R . .
H32C H 0.1525 0.8942 0.3070 0.070 Uiso 1 1 calc R . .
C33 C 0.1088(3) 0.9358(3) 0.1370(3) 0.0614(15) Uani 1 1 d . . .
H33A H 0.1380 0.9215 0.1037 0.092 Uiso 1 1 calc R . .
H33B H 0.1002 0.9994 0.1372 0.092 Uiso 1 1 calc R . .
H33C H 0.0548 0.9059 0.1216 0.092 Uiso 1 1 calc R . .
C34 C 0.2893(4) 0.9877(3) 0.1745(4) 0.0707(17) Uani 1 1 d . . .
H34A H 0.2466 1.0193 0.1874 0.106 Uiso 1 1 calc R . .
H34B H 0.2828 1.0003 0.1245 0.106 Uiso 1 1 calc R . .
H34C H 0.3445 1.0066 0.2059 0.106 Uiso 1 1 calc R . .
C35 C 0.3539(3) 0.8402(3) 0.1886(3) 0.0544(13) Uani 1 1 d . . .
H35A H 0.3984 0.8536 0.2339 0.082 Uiso 1 1 calc R . .
H35B H 0.3724 0.8545 0.1484 0.082 Uiso 1 1 calc R . .
H35C H 0.3401 0.7776 0.1871 0.082 Uiso 1 1 calc R . .
C36 C 0.2404(3) 0.4617(3) 0.4192(2) 0.0329(9) Uani 1 1 d . . .
C37 C 0.1462(4) 0.3650(3) 0.3331(3) 0.0654(16) Uani 1 1 d . . .
H37A H 0.0953 0.3960 0.3309 0.098 Uiso 1 1 calc R . .
H37B H 0.1346 0.3021 0.3256 0.098 Uiso 1 1 calc R . .
H37C H 0.1662 0.3877 0.2957 0.098 Uiso 1 1 calc R . .
C38 C 0.2019(5) 0.3194(4) 0.4572(4) 0.079(2) Uani 1 1 d . . .
H38A H 0.2417 0.3373 0.5037 0.119 Uiso 1 1 calc R . .
H38B H 0.2143 0.2593 0.4463 0.119 Uiso 1 1 calc R . .
H38C H 0.1454 0.3218 0.4589 0.119 Uiso 1 1 calc R . .
C39 C 0.3400(3) 0.5562(3) 0.5055(2) 0.0516(13) Uani 1 1 d . . .
H39A H 0.3661 0.5834 0.4738 0.077 Uiso 1 1 calc R . .
H39B H 0.3809 0.5515 0.5541 0.077 Uiso 1 1 calc R . .
H39C H 0.2932 0.5925 0.5066 0.077 Uiso 1 1 calc R . .
C40 C 0.3754(4) 0.4015(4) 0.4992(3) 0.0658(16) Uani 1 1 d . . .
H40A H 0.3553 0.3483 0.4706 0.099 Uiso 1 1 calc R . .
H40B H 0.3898 0.3875 0.5503 0.099 Uiso 1 1 calc R . .
H40C H 0.4248 0.4236 0.4904 0.099 Uiso 1 1 calc R . .
C41 C 0.2387(4) 0.7923(5) 0.5141(3) 0.0722(19) Uani 1 1 d . . .
H41A H 0.2963 0.7813 0.5464 0.087 Uiso 1 1 calc R . .
H41B H 0.2022 0.7546 0.5312 0.087 Uiso 1 1 calc R . .
C42 C 0.2199(7) 0.8790(9) 0.5246(6) 0.160(6) Uani 1 1 d . . .
H42A H 0.1590 0.8864 0.5023 0.192 Uiso 1 1 calc R . .
H42B H 0.2340 0.8880 0.5768 0.192 Uiso 1 1 calc R . .
C43 C 0.2501(10) 0.9331(7) 0.5041(7) 0.202(8) Uani 1 1 d . . .
H43A H 0.2253 0.9344 0.4511 0.242 Uiso 1 1 calc R . .
H43B H 0.3099 0.9190 0.5165 0.242 Uiso 1 1 calc R . .
C44 C 0.2424(6) 1.0272(7) 0.5335(5) 0.122(3) Uani 1 1 d . . .
C45 C 0.2335(6) 1.1010(7) 0.5558(6) 0.139(4) Uani 1 1 d . . .
H45 H 0.2267 1.1577 0.5730 0.167 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O3 Nd1 O2 105.44(10) . . ?
O3 Nd1 O1 100.70(10) . . ?
O2 Nd1 O1 153.86(10) . . ?
O3 Nd1 N1 106.66(12) . . ?
O2 Nd1 N1 97.23(10) . . ?
O1 Nd1 N1 74.65(11) . . ?
O3 Nd1 N4 105.60(11) . . ?
O2 Nd1 N4 78.73(10) . . ?
O1 Nd1 N4 94.69(10) . . ?
N1 Nd1 N4 147.37(11) . . ?
C5 O1 Nd1 157.5(3) . . ?
C20 O2 Nd1 175.6(2) . . ?
C41 O3 Nd1 168.9(4) . . ?
C31 N1 Nd1 154.0(3) . . ?
C31 N1 H1 103.0 . . ?
Nd1 N1 H1 103.0 . . ?
C31 N2 C33 122.2(4) . . ?
C31 N2 C32 119.0(4) . . ?
C33 N2 C32 115.6(4) . . ?
C31 N3 C35 117.4(4) . . ?
C31 N3 C34 118.6(4) . . ?
C35 N3 C34 114.7(4) . . ?
C36 N4 Nd1 148.2(3) . . ?
C36 N4 H4 105.9 . . ?
Nd1 N4 H4 105.9 . . ?
C36 N5 C39 118.7(4) . . ?
C36 N5 C40 122.7(4) . . ?
C39 N5 C40 113.4(4) . . ?
C36 N6 C37 118.6(4) . . ?
C36 N6 C38 120.2(4) . . ?
C37 N6 C38 114.2(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.1(4) . . ?
C3 C2 C1 121.2(4) . . ?
C7 C2 C1 121.7(4) . . ?
C2 C3 C4 123.5(4) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 C9 119.7(4) . . ?
C5 C4 C9 122.2(3) . . ?
O1 C5 C4 120.0(3) . . ?
O1 C5 C6 120.6(4) . . ?
C4 C5 C6 119.4(4) . . ?
C7 C6 C5 118.3(4) . . ?
C7 C6 C12 118.7(4) . . ?
C5 C6 C12 122.9(4) . . ?
C6 C7 C2 123.3(4) . . ?
C6 C7 H7 118.3 . . ?
C2 C7 H7 118.3 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C9 C11 110.2(5) . . ?
C8 C9 C10 107.0(4) . . ?
C11 C9 C10 104.9(4) . . ?
C8 C9 C4 109.1(4) . . ?
C11 C9 C4 112.4(4) . . ?
C10 C9 C4 113.0(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C14 109.1(4) . . ?
C15 C12 C13 106.7(4) . . ?
C14 C12 C13 107.1(4) . . ?
C15 C12 C6 110.7(4) . . ?
C14 C12 C6 112.0(3) . . ?
C13 C12 C6 111.1(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 117.3(4) . . ?
C22 C17 C16 121.1(4) . . ?
C18 C17 C16 121.6(4) . . ?
C17 C18 C19 123.4(4) . . ?
C17 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 C27 119.4(3) . . ?
C20 C19 C27 121.8(3) . . ?
O2 C20 C19 121.1(3) . . ?
O2 C20 C21 120.4(3) . . ?
C19 C20 C21 118.5(3) . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 C23 119.6(3) . . ?
C20 C21 C23 122.0(3) . . ?
C17 C22 C21 123.7(4) . . ?
C17 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C26 C23 C24 106.3(3) . . ?
C26 C23 C25 110.7(3) . . ?
C24 C23 C25 106.5(3) . . ?
C26 C23 C21 110.7(3) . . ?
C24 C23 C21 112.8(3) . . ?
C25 C23 C21 109.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C30 109.7(3) . . ?
C29 C27 C28 106.5(4) . . ?
C30 C27 C28 106.7(4) . . ?
C29 C27 C19 109.8(3) . . ?
C30 C27 C19 111.7(3) . . ?
C28 C27 C19 112.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 N2 120.6(4) . . ?
N1 C31 N3 123.8(4) . . ?
N2 C31 N3 115.6(4) . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 N5 119.6(4) . . ?
N4 C36 N6 123.8(4) . . ?
N5 C36 N6 116.6(4) . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C42 121.1(7) . . ?
O3 C41 H41A 107.1 . . ?
C42 C41 H41A 107.1 . . ?
O3 C41 H41B 107.1 . . ?
C42 C41 H41B 107.1 . . ?
H41A C41 H41B 106.8 . . ?
C43 C42 C41 118.9(11) . . ?
C43 C42 H42A 107.6 . . ?
C41 C42 H42A 107.6 . . ?
C43 C42 H42B 107.6 . . ?
C41 C42 H42B 107.6 . . ?
H42A C42 H42B 107.0 . . ?
C42 C43 C44 115.2(10) . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C45 C44 C43 177.9(13) . . ?
C44 C45 H45 180.0 . . ?
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 O3 2.106(3) . ?
Nd1 O2 2.265(2) . ?
Nd1 O1 2.282(3) . ?
Nd1 N1 2.527(3) . ?
Nd1 N4 2.542(3) . ?
O1 C5 1.343(5) . ?
O2 C20 1.336(4) . ?
O3 C41 1.371(6) . ?
N1 C31 1.291(5) . ?
N1 H1 0.8800 . ?
N2 C31 1.365(5) . ?
N2 C33 1.440(6) . ?
N2 C32 1.454(6) . ?
N3 C31 1.382(5) . ?
N3 C35 1.467(6) . ?
N3 C34 1.474(6) . ?
N4 C36 1.307(5) . ?
N4 H4 0.8800 . ?
N5 C36 1.366(5) . ?
N5 C39 1.459(6) . ?
N5 C40 1.469(6) . ?
N6 C36 1.378(5) . ?
N6 C37 1.423(6) . ?
N6 C38 1.457(7) . ?
C1 C2 1.518(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.374(7) . ?
C2 C7 1.395(6) . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(6) . ?
C4 C9 1.540(6) . ?
C5 C6 1.427(5) . ?
C6 C7 1.382(6) . ?
C6 C12 1.549(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.510(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.517(7) . ?
C9 C10 1.533(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.530(6) . ?
C12 C14 1.534(7) . ?
C12 C13 1.540(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.520(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.376(5) . ?
C17 C18 1.381(6) . ?
C18 C19 1.400(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.426(5) . ?
C19 C27 1.547(5) . ?
C20 C21 1.435(5) . ?
C21 C22 1.398(5) . ?
C21 C23 1.546(5) . ?
C22 H22 0.9500 . ?
C23 C26 1.530(5) . ?
C23 C24 1.537(5) . ?
C23 C25 1.539(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.531(6) . ?
C27 C30 1.535(6) . ?
C27 C28 1.539(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.392(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.121(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.569(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.238(12) . ?
C45 H45 0.9500 . ?
