#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002911.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_7002911
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            'C42 H77 N6 Nd O3'
_chemical_formula_weight         858.34
_chemical_name_common            '(Nd(OEt)(4MeDBP)2(H-TMG)2) (1)'
_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                 111.427(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.027(5)
_cell_length_b                   15.239(4)
_cell_length_c                   19.483(6)
_cell_measurement_reflns_used    7617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.40
_cell_volume                     4706(2)
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0163
_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            37397
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.8037
_exptl_absorpt_correction_T_min  0.7255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.712
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.712
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.2737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                7825
_reflns_number_total             8345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917377c.txt
_cod_data_source_block           tej001
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7002911
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 0.273140(5) 0.192814(5) 0.148299(4) 0.01420(6) Uani 1 1 d . . .
N1 N 0.29001(9) 0.03086(9) 0.12384(8) 0.0205(3) Uani 1 1 d . . .
H1 H 0.3397 0.0147 0.1553 0.025 Uiso 1 1 calc R . .
N2 N 0.18506(9) -0.03026(9) 0.02334(8) 0.0235(3) Uani 1 1 d . . .
N3 N 0.28822(9) -0.12208(9) 0.10144(8) 0.0254(3) Uani 1 1 d . . .
N4 N 0.25103(11) 0.30111(8) 0.23734(9) 0.0221(3) Uani 1 1 d . . .
H4 H 0.1991 0.2900 0.2342 0.027 Uiso 1 1 calc R . .
N5 N 0.34779(9) 0.40833(9) 0.29724(8) 0.0230(3) Uani 1 1 d . . .
N6 N 0.22766(10) 0.39113(9) 0.32651(9) 0.0263(3) Uani 1 1 d . . .
O1 O 0.41237(7) 0.17291(8) 0.21059(6) 0.0165(2) Uani 1 1 d . . .
O2 O 0.13548(8) 0.17987(7) 0.13482(7) 0.0180(3) Uani 1 1 d . . .
O3 O 0.26319(7) 0.26515(7) 0.05326(6) 0.0212(2) Uani 1 1 d . . .
C1 C 0.76143(11) 0.08847(14) 0.33836(10) 0.0318(4) Uani 1 1 d . . .
H1A H 0.7709 0.0350 0.3145 0.048 Uiso 1 1 calc R . .
H1B H 0.7769 0.0778 0.3913 0.048 Uiso 1 1 calc R . .
H1C H 0.7961 0.1361 0.3309 0.048 Uiso 1 1 calc R . .
C2 C 0.66932(10) 0.11386(12) 0.30498(10) 0.0211(4) Uani 1 1 d . . .
C3 C 0.63366(10) 0.14410(10) 0.23307(9) 0.0192(3) Uani 1 1 d . . .
H3 H 0.6689 0.1507 0.2052 0.023 Uiso 1 1 calc R . .
C4 C 0.54854(10) 0.16530(11) 0.19985(8) 0.0164(3) Uani 1 1 d . . .
C5 C 0.49520(9) 0.15498(9) 0.24112(8) 0.0147(3) Uani 1 1 d . . .
C6 C 0.53132(10) 0.12577(10) 0.31592(8) 0.0161(3) Uani 1 1 d . . .
C7 C 0.61716(10) 0.10586(10) 0.34475(9) 0.0188(3) Uani 1 1 d . . .
H7 H 0.6410 0.0858 0.3943 0.023 Uiso 1 1 calc R . .
C8 C 0.47808(10) 0.11418(11) 0.36445(9) 0.0190(3) Uani 1 1 d . . .
C9 C 0.43571(13) 0.20075(11) 0.37131(11) 0.0241(4) Uani 1 1 d . . .
H9A H 0.4791 0.2447 0.3953 0.036 Uiso 1 1 calc R . .
H9B H 0.4007 0.1914 0.4009 0.036 Uiso 1 1 calc R . .
H9C H 0.4003 0.2215 0.3221 0.036 Uiso 1 1 calc R . .
C10 C 0.53178(11) 0.08532(12) 0.44355(9) 0.0258(4) Uani 1 1 d . . .
H10A H 0.5776 0.1275 0.4653 0.039 Uiso 1 1 calc R . .
H10B H 0.5557 0.0271 0.4423 0.039 Uiso 1 1 calc R . .
H10C H 0.4963 0.0830 0.4733 0.039 Uiso 1 1 calc R . .
C11 C 0.41162(11) 0.04205(12) 0.33211(10) 0.0271(4) Uani 1 1 d . . .
H11A H 0.3794 0.0335 0.3642 0.041 Uiso 1 1 calc R . .
H11B H 0.4398 -0.0129 0.3286 0.041 Uiso 1 1 calc R . .
H11C H 0.3733 0.0596 0.2829 0.041 Uiso 1 1 calc R . .
C12 C 0.51521(12) 0.20183(10) 0.12027(10) 0.0183(4) Uani 1 1 d . . .
C13 C 0.58419(13) 0.20883(14) 0.08741(12) 0.0295(4) Uani 1 1 d . . .
H13A H 0.5596 0.2311 0.0368 0.044 Uiso 1 1 calc R . .
H13B H 0.6087 0.1507 0.0871 0.044 Uiso 1 1 calc R . .
H13C H 0.6283 0.2491 0.1173 0.044 Uiso 1 1 calc R . .
C14 C 0.48115(12) 0.29518(11) 0.12046(10) 0.0225(4) Uani 1 1 d . . .
H14A H 0.5261 0.3325 0.1532 0.034 Uiso 1 1 calc R . .
H14B H 0.4340 0.2934 0.1380 0.034 Uiso 1 1 calc R . .
H14C H 0.4616 0.3191 0.0703 0.034 Uiso 1 1 calc R . .
C15 C 0.44553(10) 0.14288(11) 0.06758(9) 0.0219(3) Uani 1 1 d . . .
H15A H 0.4016 0.1330 0.0881 0.033 Uiso 1 1 calc R . .
H15B H 0.4699 0.0865 0.0617 0.033 Uiso 1 1 calc R . .
H15C H 0.4207 0.1717 0.0195 0.033 Uiso 1 1 calc R . .
C16 C -0.15686(14) 0.24517(15) 0.20224(14) 0.0456(6) Uani 1 1 d . . .
H16A H -0.1930 0.1931 0.1927 0.068 Uiso 1 1 calc R . .
H16B H -0.1886 0.2942 0.1723 0.068 Uiso 1 1 calc R . .
H16C H -0.1384 0.2607 0.2546 0.068 Uiso 1 1 calc R . .
C17 C -0.08050(12) 0.22591(13) 0.18241(11) 0.0294(4) Uani 1 1 d . . .
C18 C -0.06252(10) 0.27576(11) 0.13051(10) 0.0244(4) Uani 1 1 d . . .
H18 H -0.0998 0.3223 0.1071 0.029 Uiso 1 1 calc R . .
C19 C 0.00730(10) 0.26133(10) 0.11084(9) 0.0208(3) Uani 1 1 d . . .
C20 C 0.06447(11) 0.19242(9) 0.14747(10) 0.0174(4) Uani 1 1 d . . .
C21 C 0.04386(10) 0.13707(11) 0.19764(9) 0.0214(3) Uani 1 1 d . . .
C22 C -0.02700(12) 0.15654(12) 0.21432(11) 0.0274(4) Uani 1 1 d . . .
H22 H -0.0392 0.1207 0.2491 0.033 Uiso 1 1 calc R . .
C23 C 0.09729(11) 0.05556(11) 0.23258(10) 0.0242(4) Uani 1 1 d . . .
C24 C 0.10001(12) -0.00661(11) 0.17123(11) 0.0303(4) Uani 1 1 d . . .
H24A H 0.0425 -0.0241 0.1406 0.045 Uiso 1 1 calc R . .
H24B H 0.1331 -0.0589 0.1934 0.045 Uiso 1 1 calc R . .
H24C H 0.1262 0.0236 0.1406 0.045 Uiso 1 1 calc R . .
C25 C 0.06058(13) 0.00267(14) 0.28126(13) 0.0407(5) Uani 1 1 d . . .
H25A H 0.0035 -0.0171 0.2514 0.061 Uiso 1 1 calc R . .
H25B H 0.0584 0.0399 0.3216 0.061 Uiso 1 1 calc R . .
H25C H 0.0965 -0.0484 0.3018 0.061 Uiso 1 1 calc R . .
C26 C 0.18717(12) 0.08044(13) 0.28279(11) 0.0318(4) Uani 1 1 d . . .
H26A H 0.2188 0.0272 0.3044 0.048 Uiso 1 1 calc R . .
H26B H 0.1849 0.1190 0.3223 0.048 Uiso 1 1 calc R . .
H26C H 0.2152 0.1110 0.2538 0.048 Uiso 1 1 calc R . .
C27 C 0.02024(12) 0.32036(11) 0.05178(11) 0.0236(4) Uani 1 1 d . . .
C28 C -0.05841(12) 0.37666(14) 0.01141(12) 0.0366(5) Uani 1 1 d . . .
H28A H -0.0488 0.4113 -0.0272 0.055 Uiso 1 1 calc R . .
H28B H -0.0691 0.4162 0.0467 0.055 Uiso 1 1 calc R . .
H28C H -0.1073 0.3383 -0.0109 0.055 Uiso 1 1 calc R . .
C29 C 0.09319(11) 0.38520(12) 0.08719(11) 0.0294(4) Uani 1 1 d . . .
H29A H 0.0978 0.4250 0.0493 0.044 Uiso 1 1 calc R . .
H29B H 0.1461 0.3526 0.1095 0.044 Uiso 1 1 calc R . .
H29C H 0.0821 0.4193 0.1253 0.044 Uiso 1 1 calc R . .
C30 C 0.03803(11) 0.26717(13) -0.00804(10) 0.0285(4) Uani 1 1 d . . .
H30A H -0.0083 0.2258 -0.0308 0.043 Uiso 1 1 calc R . .
H30B H 0.0909 0.2346 0.0143 0.043 Uiso 1 1 calc R . .
H30C H 0.0428 0.3072 -0.0457 0.043 Uiso 1 1 calc R . .
C31 C 0.25645(10) -0.03834(10) 0.08462(9) 0.0198(3) Uani 1 1 d . . .
C32 C 0.15410(12) 0.05730(12) -0.00213(10) 0.0262(4) Uani 1 1 d . . .
H32A H 0.1278 0.0825 0.0305 0.039 Uiso 1 1 calc R . .
H32B H 0.1123 0.0539 -0.0525 0.039 Uiso 1 1 calc R . .
H32C H 0.2013 0.0945 -0.0016 0.039 Uiso 1 1 calc R . .
C33 C 0.11863(12) -0.09762(13) 0.00277(12) 0.0331(4) Uani 1 1 d . . .
H33A H 0.1377 -0.1483 0.0356 0.050 Uiso 1 1 calc R . .
H33B H 0.1065 -0.1161 -0.0483 0.050 Uiso 1 1 calc R . .
H33C H 0.0674 -0.0734 0.0072 0.050 Uiso 1 1 calc R . .
C34 C 0.29404(16) -0.17962(14) 0.04358(13) 0.0411(5) Uani 1 1 d . . .
H34A H 0.2563 -0.1581 -0.0046 0.062 Uiso 1 1 calc R . .
H34B H 0.2775 -0.2393 0.0514 0.062 Uiso 1 1 calc R . .
H34C H 0.3522 -0.1801 0.0452 0.062 Uiso 1 1 calc R . .
C35 C 0.35346(13) -0.13709(13) 0.17331(11) 0.0352(5) Uani 1 1 d . . .
H35A H 0.4063 -0.1101 0.1748 0.053 Uiso 1 1 calc R . .
H35B H 0.3618 -0.2003 0.1820 0.053 Uiso 1 1 calc R . .
H35C H 0.3362 -0.1109 0.2116 0.053 Uiso 1 1 calc R . .
C36 C 0.27408(11) 0.36425(11) 0.28525(9) 0.0205(3) Uani 1 1 d . . .
C37 C 0.40184(12) 0.43778(12) 0.37047(10) 0.0306(4) Uani 1 1 d . . .
H37A H 0.3724 0.4298 0.4049 0.046 Uiso 1 1 calc R . .
H37B H 0.4154 0.5000 0.3685 0.046 Uiso 1 1 calc R . .
H37C H 0.4541 0.4034 0.3873 0.046 Uiso 1 1 calc R . .
C38 C 0.39022(11) 0.39777(12) 0.24520(10) 0.0252(4) Uani 1 1 d . . .
H38A H 0.4244 0.3442 0.2570 0.038 Uiso 1 1 calc R . .
H38B H 0.4267 0.4485 0.2484 0.038 Uiso 1 1 calc R . .
H38C H 0.3481 0.3934 0.1951 0.038 Uiso 1 1 calc R . .
C39 C 0.21817(13) 0.48457(14) 0.33845(13) 0.0378(5) Uani 1 1 d . . .
H39A H 0.2603 0.5180 0.3260 0.057 Uiso 1 1 calc R . .
H39B H 0.2263 0.4946 0.3903 0.057 Uiso 1 1 calc R . .
H39C H 0.1615 0.5038 0.3071 0.057 Uiso 1 1 calc R . .
C40 C 0.15422(13) 0.33767(13) 0.32221(12) 0.0343(4) Uani 1 1 d . . .
H40A H 0.1083 0.3481 0.2748 0.051 Uiso 1 1 calc R . .
H40B H 0.1356 0.3538 0.3625 0.051 Uiso 1 1 calc R . .
H40C H 0.1698 0.2754 0.3264 0.051 Uiso 1 1 calc R . .
C41 C 0.25578(13) 0.31435(11) -0.00954(11) 0.0259(4) Uani 1 1 d . . .
H41A H 0.1977 0.3085 -0.0462 0.031 Uiso 1 1 calc R . .
H41B H 0.2951 0.2906 -0.0319 0.031 Uiso 1 1 calc R . .
C42 C 0.27508(13) 0.41057(12) 0.00828(11) 0.0332(4) Uani 1 1 d . . .
H42A H 0.2355 0.4346 0.0293 0.050 Uiso 1 1 calc R . .
H42B H 0.2694 0.4425 -0.0369 0.050 Uiso 1 1 calc R . .
H42C H 0.3329 0.4168 0.0440 0.050 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 O1 105.93(4) . . ?
O3 Nd1 O2 101.28(4) . . ?
O1 Nd1 O2 152.74(5) . . ?
O3 Nd1 N4 106.13(5) . . ?
O1 Nd1 N4 96.30(5) . . ?
O2 Nd1 N4 74.27(5) . . ?
O3 Nd1 N1 108.69(5) . . ?
O1 Nd1 N1 78.60(4) . . ?
O2 Nd1 N1 94.38(4) . . ?
N4 Nd1 N1 144.87(5) . . ?
C31 N1 Nd1 146.77(12) . . ?
C31 N1 H1 106.6 . . ?
Nd1 N1 H1 106.6 . . ?
C31 N2 C32 118.56(13) . . ?
C31 N2 C33 121.78(15) . . ?
C32 N2 C33 113.62(15) . . ?
C31 N3 C35 118.06(14) . . ?
C31 N3 C34 120.28(16) . . ?
C35 N3 C34 113.95(16) . . ?
C36 N4 Nd1 153.99(14) . . ?
C36 N4 H4 103.0 . . ?
Nd1 N4 H4 103.0 . . ?
C36 N5 C38 119.09(14) . . ?
C36 N5 C37 122.06(15) . . ?
C38 N5 C37 114.83(15) . . ?
C36 N6 C39 120.16(14) . . ?
C36 N6 C40 117.34(14) . . ?
C39 N6 C40 114.09(15) . . ?
C5 O1 Nd1 173.28(10) . . ?
C20 O2 Nd1 159.09(11) . . ?
C41 O3 Nd1 179.00(12) . . ?
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 . . ?
C7 C2 C3 117.54(15) . . ?
C7 C2 C1 120.97(16) . . ?
C3 C2 C1 121.48(16) . . ?
C2 C3 C4 122.95(15) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 118.83(14) . . ?
C3 C4 C12 119.19(14) . . ?
C5 C4 C12 121.96(14) . . ?
O1 C5 C4 120.68(14) . . ?
O1 C5 C6 120.38(13) . . ?
C4 C5 C6 118.95(14) . . ?
C7 C6 C5 118.39(14) . . ?
C7 C6 C8 119.55(14) . . ?
C5 C6 C8 122.05(14) . . ?
C2 C7 C6 123.31(15) . . ?
C2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C9 C8 C11 110.58(14) . . ?
C9 C8 C6 110.85(13) . . ?
C11 C8 C6 109.91(13) . . ?
C9 C8 C10 106.54(14) . . ?
C11 C8 C10 106.55(14) . . ?
C6 C8 C10 112.28(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 106.50(15) . . ?
C13 C12 C15 106.44(15) . . ?
C14 C12 C15 109.97(14) . . ?
C13 C12 C4 112.77(15) . . ?
C14 C12 C4 109.35(14) . . ?
C15 C12 C4 111.64(13) . . ?
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 . . ?
C18 C17 C22 117.48(16) . . ?
C18 C17 C16 121.28(18) . . ?
C22 C17 C16 121.22(18) . . ?
C17 C18 C19 123.54(17) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C20 118.14(16) . . ?
C18 C19 C27 118.89(15) . . ?
C20 C19 C27 122.97(16) . . ?
O2 C20 C21 120.53(14) . . ?
O2 C20 C19 120.69(15) . . ?
C21 C20 C19 118.78(16) . . ?
C22 C21 C20 118.99(16) . . ?
C22 C21 C23 119.37(15) . . ?
C20 C21 C23 121.63(15) . . ?
C17 C22 C21 122.81(17) . . ?
C17 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C26 C23 C24 109.98(15) . . ?
C26 C23 C25 105.76(15) . . ?
C24 C23 C25 106.86(16) . . ?
C26 C23 C21 111.89(14) . . ?
C24 C23 C21 109.46(14) . . ?
C25 C23 C21 112.73(15) . . ?
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 . . ?
C30 C27 C19 112.36(14) . . ?
C30 C27 C29 109.13(16) . . ?
C19 C27 C29 110.66(15) . . ?
C30 C27 C28 106.34(16) . . ?
C19 C27 C28 111.83(16) . . ?
C29 C27 C28 106.24(15) . . ?
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 119.96(15) . . ?
N1 C31 N3 124.01(15) . . ?
N2 C31 N3 116.03(14) . . ?
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 120.35(16) . . ?
N4 C36 N6 123.52(16) . . ?
N5 C36 N6 116.14(15) . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C42 112.03(16) . . ?
O3 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
O3 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O3 2.1079(12) . ?
Nd1 O1 2.2546(13) . ?
Nd1 O2 2.2699(14) . ?
Nd1 N4 2.5203(16) . ?
Nd1 N1 2.5497(15) . ?
N1 C31 1.305(2) . ?
N1 H1 0.8800 . ?
N2 C31 1.363(2) . ?
N2 C32 1.454(2) . ?
N2 C33 1.471(2) . ?
N3 C31 1.378(2) . ?
N3 C35 1.453(2) . ?
N3 C34 1.460(3) . ?
N4 C36 1.298(2) . ?
N4 H4 0.8800 . ?
N5 C36 1.366(2) . ?
N5 C38 1.453(2) . ?
N5 C37 1.458(2) . ?
N6 C36 1.379(2) . ?
N6 C39 1.461(3) . ?
N6 C40 1.469(2) . ?
O1 C5 1.3434(19) . ?
O2 C20 1.333(2) . ?
O3 C41 1.401(2) . ?
C1 C2 1.512(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.381(2) . ?
C2 C3 1.387(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(2) . ?
C4 C12 1.547(2) . ?
C5 C6 1.430(2) . ?
C6 C7 1.394(2) . ?
C6 C8 1.540(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.533(2) . ?
C8 C11 1.538(2) . ?
C8 C10 1.541(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.533(3) . ?
C12 C14 1.537(2) . ?
C12 C15 1.542(2) . ?
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 1.514(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.385(3) . ?
C17 C22 1.386(3) . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.433(2) . ?
C19 C27 1.538(3) . ?
C20 C21 1.429(2) . ?
C21 C22 1.391(2) . ?
C21 C23 1.543(2) . ?
C22 H22 0.9500 . ?
C23 C26 1.533(3) . ?
C23 C24 1.539(3) . ?
C23 C25 1.540(2) . ?
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 C30 1.538(3) . ?
C27 C29 1.539(3) . ?
C27 C28 1.542(3) . ?
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 1.515(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
