#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:13:28 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706065.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_7706065
loop_
_publ_author_name
'Yin, Kuan'
'Hua, Linyan'
'Qu, Liye'
'Yao, Quanyou'
'Wang, Yaorong'
'Yuan, Dan'
'You, Hongpeng'
'Yao, Yingming'
_publ_section_title
;
 Heterobimetallic rare earth metal-zinc catalysts for reactions of
 epoxides and CO₂ under ambient conditions.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1453
_journal_page_last               1464
_journal_paper_doi               10.1039/d0dt03772a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C76 H120 N2 Nd2 O10, C7 H8, C4 H8 O'
_chemical_formula_sum            'C87 H136 N2 Nd2 O11'
_chemical_formula_weight         1674.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-29 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8956(15)
_cell_length_b                   19.3068(8)
_cell_length_c                   30.5515(15)
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.455
_cell_volume                     17044.1(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            148607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.208
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             7040
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         19509
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0252P)²+45.6438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15115
_reflns_number_total             19509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           mo_b180111e_0ma
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_database_code               7706065
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2B-C1B = C2B-C3B = O1A-C4A = O1A-C1A
 1.46 with sigma of 0.006
 C2A-C1A = C3A-C2A = C4A-C3A = C4B-C3B = O1B-C4B = C1B-O1B
 1.54 with sigma of 0.005
 C1A-C3A = C2A-C4A = C3B-O1B = C4B-C1B
 2.52 with sigma of 0.005
 O1A-C2A \\sim O1A-C3A \\sim C2B-C4B \\sim C2B-O1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3A \\sim C2A \\sim C1A \\sim C1B \\sim C4A \\sim C3B \\sim C4B \\sim O1B \\sim
O1A \\sim C2B: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C2B)=Sof(H2Ba)=Sof(H2Bb)=Sof(C3B)=Sof(H3Ba)=Sof(H3Bb)=Sof(C4B)=Sof(H4Ba)=
 Sof(H4Bb)=Sof(O1B)=Sof(C1B)=Sof(H1Ba)=Sof(H1Bb)=1-FVAR(1)
 Sof(O1A)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=Sof(C3A)=
 Sof(H3Aa)=Sof(H3Ab)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C20(H20a,
 H20b), C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b), C38(H38a,H38b),
 C39(H39a,H39b), C54(H54a,H54b), C69(H69a,H69b), C70(H70a,H70b), C71(H71a,H71b),
  C72(H72a,H72b), C73(H73a,H73b), C74(H74a,H74b), C75(H75a,H75b), C76(H76a,
 H76b), C1A(H1Aa,H1Ab), C2A(H2Aa,H2Ab), C3A(H3Aa,H3Ab), C4A(H4Aa,H4Ab),
 C2B(H2Ba,H2Bb), C3B(H3Ba,H3Bb), C4B(H4Ba,H4Bb), C1B(H1Ba,H1Bb)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C24(H24), C26(H26), C43(H43), C45(H45), C58(H58), C60(H60),
 C79(H79), C80(H80), C81(H81), C82(H82), C83(H83)
5.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,
 H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C28(H28a,H28b,H28c), C29(H29a,
 H29b,H29c), C30(H30a,H30b,H30c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c),
 C34(H34a,H34b,H34c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C49(H49a,H49b,
 H49c), C51(H51a,H51b,H51c), C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C62(H62a,
 H62b,H62c), C63(H63a,H63b,H63c), C64(H64a,H64b,H64c), C66(H66a,H66b,H66c),
 C67(H67a,H67b,H67c), C68(H68a,H68b,H68c), C77(H77a,H77b,H77c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.59786(2) 0.53009(2) 0.59692(2) 0.01290(5) Uani 1 1 d . . . . .
Nd2 Nd 0.61013(2) 0.72747(2) 0.62528(2) 0.01349(5) Uani 1 1 d . . . . .
O1 O 0.59395(8) 0.64509(12) 0.56937(7) 0.0168(5) Uani 1 1 d . . . . .
O2 O 0.56307(8) 0.53716(11) 0.51919(7) 0.0157(5) Uani 1 1 d . . . . .
O3 O 0.66466(8) 0.51294(12) 0.55987(7) 0.0187(5) Uani 1 1 d . . . . .
O4 O 0.53386(8) 0.48064(12) 0.62588(7) 0.0174(5) Uani 1 1 d . . . . .
O5 O 0.59952(8) 0.61353(12) 0.65401(7) 0.0174(5) Uani 1 1 d . . . . .
O6 O 0.56294(8) 0.72870(12) 0.69493(8) 0.0193(5) Uani 1 1 d . . . . .
O7 O 0.55114(8) 0.79219(12) 0.59785(8) 0.0186(5) Uani 1 1 d . . . . .
O8 O 0.67810(8) 0.72923(12) 0.66340(8) 0.0194(5) Uani 1 1 d . . . . .
O9 O 0.64350(8) 0.45171(13) 0.64848(8) 0.0223(5) Uani 1 1 d . . . . .
O10 O 0.66221(9) 0.78977(14) 0.57139(9) 0.0285(6) Uani 1 1 d . . . . .
N1 N 0.58550(9) 0.40767(14) 0.55570(9) 0.0144(6) Uani 1 1 d . . . . .
N2 N 0.61149(9) 0.84823(14) 0.67097(9) 0.0166(6) Uani 1 1 d . . . . .
C1 C 0.57259(12) 0.65804(17) 0.52857(11) 0.0187(7) Uani 1 1 d . . . . .
H1A H 0.585643 0.700851 0.515697 0.022 Uiso 1 1 calc R . . . .
H1B H 0.539011 0.665385 0.533048 0.022 Uiso 1 1 calc R . . . .
C2 C 0.57972(12) 0.59892(17) 0.49747(11) 0.0181(7) Uani 1 1 d . . . . .
H2A H 0.562286 0.606920 0.470039 0.022 Uiso 1 1 calc R . . . .
H2B H 0.612955 0.594070 0.490200 0.022 Uiso 1 1 calc R . . . .
C3 C 0.56462(12) 0.47848(17) 0.49047(11) 0.0171(7) Uani 1 1 d . . . . .
H3A H 0.595539 0.474872 0.476691 0.021 Uiso 1 1 calc R . . . .
H3B H 0.541194 0.483473 0.467041 0.021 Uiso 1 1 calc R . . . .
C4 C 0.55477(12) 0.41455(18) 0.51736(11) 0.0185(7) Uani 1 1 d . . . . .
H4A H 0.522251 0.416092 0.527523 0.022 Uiso 1 1 calc R . . . .
H4B H 0.558341 0.373127 0.498564 0.022 Uiso 1 1 calc R . . . .
C5 C 0.63129(11) 0.37785(17) 0.54385(11) 0.0180(7) Uani 1 1 d . . . . .
H5A H 0.625581 0.331447 0.531155 0.022 Uiso 1 1 calc R . . . .
H5B H 0.648634 0.370646 0.571421 0.022 Uiso 1 1 calc R . . . .
C6 C 0.66280(11) 0.41605(18) 0.51286(11) 0.0175(7) Uani 1 1 d . . . . .
C7 C 0.68105(11) 0.48127(18) 0.52440(11) 0.0172(7) Uani 1 1 d . . . . .
C8 C 0.71688(11) 0.50944(17) 0.49801(11) 0.0172(7) Uani 1 1 d . . . . .
C9 C 0.72978(11) 0.47280(18) 0.46039(11) 0.0194(7) Uani 1 1 d . . . . .
H9 H 0.753151 0.492150 0.442257 0.023 Uiso 1 1 calc R . . . .
C10 C 0.71056(12) 0.41012(19) 0.44799(12) 0.0224(8) Uani 1 1 d . . . . .
C11 C 0.67696(12) 0.38255(18) 0.47527(11) 0.0205(7) Uani 1 1 d . . . . .
H11 H 0.663287 0.339357 0.467880 0.025 Uiso 1 1 calc R . . . .
C12 C 0.74157(12) 0.57690(18) 0.51063(12) 0.0211(7) Uani 1 1 d . . . . .
C13 C 0.70766(14) 0.6376(2) 0.50825(15) 0.0346(10) Uani 1 1 d . . . . .
H13A H 0.682270 0.629959 0.528955 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.695181 0.641166 0.478512 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.723819 0.680638 0.515768 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.76141(13) 0.5713(2) 0.55674(13) 0.0316(9) Uani 1 1 d . . . . .
H14A H 0.736363 0.561504 0.577468 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.776430 0.615019 0.564658 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.784172 0.533681 0.557718 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.78227(14) 0.5940(2) 0.48007(13) 0.0321(9) Uani 1 1 d . . . . .
H15A H 0.797392 0.636647 0.490015 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.770752 0.600485 0.450181 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.804621 0.555844 0.480544 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.72530(13) 0.3704(2) 0.40661(12) 0.0278(8) Uani 1 1 d . . . . .
C17 C 0.7666(2) 0.4035(3) 0.38402(17) 0.0631(17) Uani 1 1 d . U . . .
H17A H 0.758208 0.449863 0.373758 0.095 Uiso 1 1 calc GR . . . .
H17B H 0.775952 0.374888 0.359015 0.095 Uiso 1 1 calc GR . . . .
H17C H 0.792442 0.406938 0.404736 0.095 Uiso 1 1 calc GR . . . .
C18 C 0.73911(16) 0.2962(2) 0.41953(14) 0.0394(11) Uani 1 1 d . . . . .
H18A H 0.763349 0.297895 0.441937 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.750742 0.271628 0.393707 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.712027 0.271813 0.431164 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.68453(16) 0.3660(2) 0.37495(13) 0.0377(10) Uani 1 1 d . . . . .
H19A H 0.658383 0.343256 0.389461 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.693606 0.339149 0.349122 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.675439 0.412787 0.365947 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.56530(11) 0.35693(17) 0.58722(11) 0.0172(7) Uani 1 1 d . . . . .
H20A H 0.584742 0.356973 0.613897 0.021 Uiso 1 1 calc R . . . .
H20B H 0.567677 0.310214 0.574041 0.021 Uiso 1 1 calc R . . . .
C21 C 0.51579(11) 0.36797(17) 0.60100(11) 0.0159(7) Uani 1 1 d . . . . .
C22 C 0.50321(11) 0.42923(17) 0.62250(11) 0.0157(7) Uani 1 1 d . . . . .
C23 C 0.45780(11) 0.43351(17) 0.64075(11) 0.0158(7) Uani 1 1 d . . . . .
C24 C 0.42809(11) 0.37775(17) 0.63431(11) 0.0174(7) Uani 1 1 d . . . . .
H24 H 0.397675 0.381149 0.645915 0.021 Uiso 1 1 calc R . . . .
C25 C 0.43984(11) 0.31707(17) 0.61195(11) 0.0160(7) Uani 1 1 d . . . . .
C26 C 0.48475(11) 0.31359(16) 0.59563(11) 0.0160(7) Uani 1 1 d . . . . .
H26 H 0.494418 0.273143 0.580465 0.019 Uiso 1 1 calc R . . . .
C27 C 0.44275(11) 0.49606(17) 0.66804(11) 0.0182(7) Uani 1 1 d . . . . .
C28 C 0.47395(12) 0.5013(2) 0.70864(12) 0.0243(8) Uani 1 1 d . . . . .
H28A H 0.468331 0.461488 0.727810 0.036 Uiso 1 1 calc GR . . . .
H28B H 0.466961 0.544185 0.724483 0.036 Uiso 1 1 calc GR . . . .
H28C H 0.506468 0.501595 0.699518 0.036 Uiso 1 1 calc GR . . . .
C29 C 0.44593(13) 0.56250(18) 0.64063(12) 0.0245(8) Uani 1 1 d . . . . .
H29A H 0.477820 0.568826 0.630471 0.037 Uiso 1 1 calc GR . . . .
H29B H 0.436774 0.602270 0.658579 0.037 Uiso 1 1 calc GR . . . .
H29C H 0.425224 0.558820 0.615329 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.39254(12) 0.49023(19) 0.68404(12) 0.0229(8) Uani 1 1 d . . . . .
H30A H 0.371740 0.487117 0.658779 0.034 Uiso 1 1 calc GR . . . .
H30B H 0.384640 0.531233 0.701414 0.034 Uiso 1 1 calc GR . . . .
H30C H 0.389177 0.448630 0.702141 0.034 Uiso 1 1 calc GR . . . .
C31 C 0.40404(12) 0.25931(18) 0.60647(11) 0.0193(7) Uani 1 1 d . . . . .
C32 C 0.42364(13) 0.19768(19) 0.58100(12) 0.0245(8) Uani 1 1 d . . . . .
H32A H 0.433428 0.213044 0.551859 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.399761 0.161935 0.578065 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.450288 0.178592 0.596754 0.037 Uiso 1 1 calc GR . . . .
C33 C 0.38833(14) 0.23414(19) 0.65206(12) 0.0257(8) Uani 1 1 d . . . . .
H33A H 0.415235 0.217645 0.668568 0.039 Uiso 1 1 calc GR . . . .
H33B H 0.366027 0.196271 0.648685 0.039 Uiso 1 1 calc GR . . . .
H33C H 0.373739 0.272530 0.667876 0.039 Uiso 1 1 calc GR . . . .
C34 C 0.36202(12) 0.2871(2) 0.58127(12) 0.0236(8) Uani 1 1 d . . . . .
H34A H 0.349828 0.328129 0.596214 0.035 Uiso 1 1 calc GR . . . .
H34B H 0.337997 0.251300 0.580047 0.035 Uiso 1 1 calc GR . . . .
H34C H 0.371388 0.299554 0.551471 0.035 Uiso 1 1 calc GR . . . .
C35 C 0.58582(12) 0.60875(18) 0.69823(11) 0.0206(7) Uani 1 1 d . . . . .
H35A H 0.612582 0.618469 0.717517 0.025 Uiso 1 1 calc R . . . .
H35B H 0.574693 0.561302 0.704556 0.025 Uiso 1 1 calc R . . . .
C36 C 0.54775(12) 0.66026(18) 0.70707(12) 0.0220(8) Uani 1 1 d . . . . .
H36A H 0.519865 0.647665 0.690011 0.026 Uiso 1 1 calc R . . . .
H36B H 0.539558 0.659424 0.738531 0.026 Uiso 1 1 calc R . . . .
C37 C 0.58602(12) 0.76730(18) 0.72914(11) 0.0202(7) Uani 1 1 d . . . . .
H37A H 0.617562 0.748870 0.734094 0.024 Uiso 1 1 calc R . . . .
H37B H 0.568423 0.764110 0.756875 0.024 Uiso 1 1 calc R . . . .
C38 C 0.58824(12) 0.84142(18) 0.71363(11) 0.0201(7) Uani 1 1 d . . . . .
H38A H 0.556412 0.860023 0.711279 0.024 Uiso 1 1 calc R . . . .
H38B H 0.605055 0.869499 0.735592 0.024 Uiso 1 1 calc R . . . .
C39 C 0.58956(11) 0.90379(17) 0.64375(12) 0.0184(7) Uani 1 1 d . . . . .
H39A H 0.595344 0.949015 0.658008 0.022 Uiso 1 1 calc R . . . .
H39B H 0.605083 0.904697 0.614867 0.022 Uiso 1 1 calc R . . . .
C40 C 0.53862(11) 0.89636(17) 0.63651(11) 0.0179(7) Uani 1 1 d . . . . .
C41 C 0.52157(11) 0.84099(17) 0.61134(11) 0.0169(7) Uani 1 1 d . . . . .
C42 C 0.47369(11) 0.84075(17) 0.60081(11) 0.0160(7) Uani 1 1 d . . . . .
C43 C 0.44570(11) 0.89199(17) 0.61845(11) 0.0183(7) Uani 1 1 d . . . . .
H43 H 0.413530 0.890397 0.612121 0.022 Uiso 1 1 calc R . . . .
C44 C 0.46190(11) 0.94600(17) 0.64505(11) 0.0167(7) Uani 1 1 d . . . . .
C45 C 0.50906(12) 0.94685(17) 0.65327(11) 0.0189(7) Uani 1 1 d . . . . .
H45 H 0.521594 0.982872 0.670825 0.023 Uiso 1 1 calc R . . . .
C46 C 0.45363(12) 0.78547(18) 0.57017(12) 0.0203(7) Uani 1 1 d . . . . .
C47 C 0.45946(14) 0.71378(18) 0.59072(12) 0.0256(8) Uani 1 1 d . . . . .
H47A H 0.492479 0.703781 0.594449 0.038 Uiso 1 1 calc GR . . . .
H47B H 0.445542 0.678796 0.571564 0.038 Uiso 1 1 calc GR . . . .
H47C H 0.444108 0.712807 0.619314 0.038 Uiso 1 1 calc GR . . . .
C48 C 0.40183(13) 0.7963(2) 0.56149(14) 0.0312(9) Uani 1 1 d . . . . .
H48A H 0.384724 0.792656 0.589094 0.047 Uiso 1 1 calc GR . . . .
H48B H 0.390753 0.760877 0.541052 0.047 Uiso 1 1 calc GR . . . .
H48C H 0.396920 0.842338 0.548782 0.047 Uiso 1 1 calc GR . . . .
C49 C 0.47833(13) 0.78969(19) 0.52565(11) 0.0226(8) Uani 1 1 d . . . . .
H49A H 0.471841 0.834617 0.512039 0.034 Uiso 1 1 calc GR . . . .
H49B H 0.467108 0.752483 0.506580 0.034 Uiso 1 1 calc GR . . . .
H49C H 0.511764 0.784655 0.529960 0.034 Uiso 1 1 calc GR . . . .
C50 C 0.42879(12) 0.99962(18) 0.66416(11) 0.0198(7) Uani 1 1 d . . . . .
C51 C 0.40547(14) 0.9693(2) 0.70515(13) 0.0301(9) Uani 1 1 d . . . . .
H51A H 0.389529 0.926222 0.697442 0.045 Uiso 1 1 calc GR . . . .
H51B H 0.383008 1.002694 0.716687 0.045 Uiso 1 1 calc GR . . . .
H51C H 0.429007 0.959782 0.727440 0.045 Uiso 1 1 calc GR . . . .
C52 C 0.39128(13) 1.0200(2) 0.63127(13) 0.0282(8) Uani 1 1 d . . . . .
H52A H 0.405830 1.036623 0.604259 0.042 Uiso 1 1 calc GR . . . .
H52B H 0.372060 1.056911 0.643747 0.042 Uiso 1 1 calc GR . . . .
H52C H 0.371914 0.979670 0.624742 0.042 Uiso 1 1 calc GR . . . .
C53 C 0.45421(13) 1.06561(19) 0.67836(13) 0.0274(8) Uani 1 1 d . . . . .
H53A H 0.475215 1.054789 0.702592 0.041 Uiso 1 1 calc GR . . . .
H53B H 0.431613 1.100312 0.687909 0.041 Uiso 1 1 calc GR . . . .
H53C H 0.472038 1.083899 0.653639 0.041 Uiso 1 1 calc GR . . . .
C54 C 0.66037(11) 0.87077(17) 0.67598(12) 0.0191(7) Uani 1 1 d . . . . .
H54A H 0.660337 0.919294 0.686455 0.023 Uiso 1 1 calc R . . . .
H54B H 0.674928 0.870572 0.646647 0.023 Uiso 1 1 calc R . . . .
C55 C 0.69038(11) 0.82910(17) 0.70619(11) 0.0183(7) Uani 1 1 d . . . . .
C56 C 0.70043(11) 0.75947(18) 0.69623(11) 0.0180(7) Uani 1 1 d . . . . .
C57 C 0.73445(11) 0.72517(17) 0.72211(11) 0.0169(7) Uani 1 1 d . . . . .
C58 C 0.75416(11) 0.76164(18) 0.75717(11) 0.0183(7) Uani 1 1 d . . . . .
H58 H 0.776487 0.738375 0.774625 0.022 Uiso 1 1 calc R . . . .
C59 C 0.74316(11) 0.82962(18) 0.76805(11) 0.0187(7) Uani 1 1 d . . . . .
C60 C 0.71079(11) 0.86245(17) 0.74173(11) 0.0182(7) Uani 1 1 d . . . . .
H60 H 0.702313 0.908906 0.748105 0.022 Uiso 1 1 calc R . . . .
C61 C 0.75058(12) 0.65166(18) 0.71087(12) 0.0229(8) Uani 1 1 d . . . . .
C62 C 0.70981(14) 0.60049(19) 0.71326(15) 0.0340(10) Uani 1 1 d . . . . .
H62A H 0.695432 0.603186 0.742262 0.051 Uiso 1 1 calc GR . . . .
H62B H 0.721144 0.553316 0.708214 0.051 Uiso 1 1 calc GR . . . .
H62C H 0.686907 0.612379 0.690832 0.051 Uiso 1 1 calc GR . . . .
C63 C 0.77131(15) 0.6516(2) 0.66485(13) 0.0333(9) Uani 1 1 d . . . . .
H63A H 0.747978 0.667468 0.643831 0.050 Uiso 1 1 calc GR . . . .
H63B H 0.781181 0.604601 0.657222 0.050 Uiso 1 1 calc GR . . . .
H63C H 0.798052 0.682819 0.663999 0.050 Uiso 1 1 calc GR . . . .
C64 C 0.78781(13) 0.6249(2) 0.74227(13) 0.0292(9) Uani 1 1 d . . . . .
H64A H 0.814153 0.656892 0.742273 0.044 Uiso 1 1 calc GR . . . .
H64B H 0.798148 0.578983 0.732749 0.044 Uiso 1 1 calc GR . . . .
H64C H 0.774961 0.621765 0.771889 0.044 Uiso 1 1 calc GR . . . .
C65 C 0.76389(12) 0.86815(18) 0.80730(11) 0.0204(7) Uani 1 1 d . . . . .
C66 C 0.72678(14) 0.8735(2) 0.84314(12) 0.0318(9) Uani 1 1 d . . . . .
H66A H 0.699627 0.897734 0.831552 0.048 Uiso 1 1 calc GR . . . .
H66B H 0.739236 0.899197 0.868152 0.048 Uiso 1 1 calc GR . . . .
H66C H 0.717796 0.826853 0.852578 0.048 Uiso 1 1 calc GR . . . .
C67 C 0.77880(13) 0.94157(19) 0.79377(13) 0.0257(8) Uani 1 1 d . . . . .
H67A H 0.800107 0.938747 0.768873 0.038 Uiso 1 1 calc GR . . . .
H67B H 0.794350 0.964232 0.818419 0.038 Uiso 1 1 calc GR . . . .
H67C H 0.751457 0.968510 0.785392 0.038 Uiso 1 1 calc GR . . . .
C68 C 0.80620(12) 0.8311(2) 0.82622(12) 0.0254(8) Uani 1 1 d . . . . .
H68A H 0.797123 0.785039 0.836673 0.038 Uiso 1 1 calc GR . . . .
H68B H 0.818712 0.858092 0.850661 0.038 Uiso 1 1 calc GR . . . .
H68C H 0.829878 0.826313 0.803449 0.038 Uiso 1 1 calc GR . . . .
C69 C 0.69099(12) 0.42810(19) 0.64672(13) 0.0252(8) Uani 1 1 d . . . . .
H69A H 0.710704 0.455304 0.666884 0.030 Uiso 1 1 calc R . . . .
H69B H 0.703507 0.432297 0.616669 0.030 Uiso 1 1 calc R . . . .
C70 C 0.68892(13) 0.3528(2) 0.66076(13) 0.0277(8) Uani 1 1 d . . . . .
H70A H 0.717661 0.339032 0.676103 0.033 Uiso 1 1 calc R . . . .
H70B H 0.684305 0.321997 0.635218 0.033 Uiso 1 1 calc R . . . .
C71 C 0.64721(14) 0.3498(2) 0.69169(14) 0.0330(9) Uani 1 1 d . . . . .
H71A H 0.625209 0.313326 0.682451 0.040 Uiso 1 1 calc R . . . .
H71B H 0.657222 0.340333 0.722099 0.040 Uiso 1 1 calc R . . . .
C72 C 0.62514(14) 0.4214(2) 0.68817(12) 0.0301(9) Uani 1 1 d . . . . .
H72A H 0.591030 0.417471 0.686457 0.036 Uiso 1 1 calc R . . . .
H72B H 0.633286 0.450049 0.713897 0.036 Uiso 1 1 calc R . . . .
C73 C 0.71126(13) 0.8037(2) 0.57366(15) 0.0347(10) Uani 1 1 d . . . . .
H73A H 0.728965 0.769034 0.556640 0.042 Uiso 1 1 calc R . . . .
H73B H 0.722189 0.803010 0.604369 0.042 Uiso 1 1 calc R . . . .
C74 C 0.7166(2) 0.8748(3) 0.5541(2) 0.076(2) Uani 1 1 d . . . . .
H74A H 0.717738 0.910326 0.577461 0.091 Uiso 1 1 calc R . . . .
H74B H 0.745385 0.877652 0.536691 0.091 Uiso 1 1 calc R . . . .
C75 C 0.67544(19) 0.8857(3) 0.52570(18) 0.0588(15) Uani 1 1 d . . . . .
H75A H 0.684879 0.890930 0.494723 0.071 Uiso 1 1 calc R . . . .
H75B H 0.658266 0.927650 0.534773 0.071 Uiso 1 1 calc R . . . .
C76 C 0.64602(16) 0.8219(2) 0.53157(13) 0.0367(10) Uani 1 1 d . . . . .
H76A H 0.612933 0.834544 0.534132 0.044 Uiso 1 1 calc R . . . .
H76B H 0.649809 0.790061 0.506407 0.044 Uiso 1 1 calc R . . . .
C77 C 0.41295(16) 0.6178(2) 0.80522(17) 0.0465(12) Uani 1 1 d . . . . .
H77A H 0.435879 0.599288 0.825749 0.070 Uiso 1 1 calc GR . . . .
H77B H 0.406829 0.583583 0.782270 0.070 Uiso 1 1 calc GR . . . .
H77C H 0.384187 0.628052 0.820941 0.070 Uiso 1 1 calc GR . . . .
C78 C 0.43142(13) 0.6836(2) 0.78470(15) 0.0334(9) Uani 1 1 d . . . . .
C79 C 0.46020(14) 0.7276(2) 0.80828(14) 0.0354(10) Uani 1 1 d . . . . .
H79 H 0.468926 0.715644 0.837305 0.043 Uiso 1 1 calc R . . . .
C80 C 0.47622(14) 0.7882(2) 0.79001(15) 0.0367(10) Uani 1 1 d . . . . .
H80 H 0.495780 0.817894 0.806536 0.044 Uiso 1 1 calc R . . . .
C81 C 0.46410(15) 0.8060(2) 0.74819(16) 0.0393(11) Uani 1 1 d . . . . .
H81 H 0.474971 0.848075 0.735820 0.047 Uiso 1 1 calc R . . . .
C82 C 0.43594(15) 0.7624(3) 0.72391(15) 0.0404(11) Uani 1 1 d . . . . .
H82 H 0.428022 0.773987 0.694637 0.049 Uiso 1 1 calc R . . . .
C83 C 0.41947(14) 0.7021(2) 0.74238(14) 0.0356(10) Uani 1 1 d . . . . .
H83 H 0.399645 0.672773 0.725861 0.043 Uiso 1 1 calc R . . . .
O1A O 0.5637(3) 1.0359(5) 0.5438(3) 0.126(2) Uani 0.595(5) 1 d D U P A 1
C1A C 0.6080(3) 1.0667(7) 0.5579(6) 0.115(3) Uani 0.595(5) 1 d D U P A 1
H1AA H 0.630140 1.069741 0.533250 0.139 Uiso 0.595(5) 1 calc R . P A 1
H1AB H 0.622124 1.039830 0.581997 0.139 Uiso 0.595(5) 1 calc R . P A 1
C2A C 0.5927(3) 1.1401(5) 0.5736(5) 0.113(3) Uani 0.595(5) 1 d D U P A 1
H2AA H 0.610105 1.153567 0.600213 0.136 Uiso 0.595(5) 1 calc R . P A 1
H2AB H 0.598617 1.174927 0.550503 0.136 Uiso 0.595(5) 1 calc R . P A 1
C3A C 0.5405(3) 1.1353(5) 0.5836(4) 0.105(3) Uani 0.595(5) 1 d D U P A 1
H3AA H 0.524158 1.175923 0.571232 0.126 Uiso 0.595(5) 1 calc R . P A 1
H3AB H 0.535325 1.134667 0.615634 0.126 Uiso 0.595(5) 1 calc R . P A 1
C4A C 0.5216(3) 1.0679(6) 0.5628(5) 0.114(3) Uani 0.595(5) 1 d D U P A 1
H4AA H 0.507510 1.037466 0.585219 0.137 Uiso 0.595(5) 1 calc R . P A 1
H4AB H 0.498411 1.078132 0.539907 0.137 Uiso 0.595(5) 1 calc R . P A 1
C2B C 0.5446(5) 1.0687(11) 0.5683(7) 0.115(3) Uani 0.405(5) 1 d D U P A 2
H2BA H 0.533481 1.116021 0.561631 0.137 Uiso 0.405(5) 1 calc R . P A 2
H2BB H 0.534474 1.057721 0.598485 0.137 Uiso 0.405(5) 1 calc R . P A 2
C3B C 0.5205(4) 1.0201(11) 0.5382(6) 0.116(3) Uani 0.405(5) 1 d D U P A 2
H3BA H 0.501784 1.045267 0.516187 0.139 Uiso 0.405(5) 1 calc R . P A 2
H3BB H 0.500313 0.987551 0.554430 0.139 Uiso 0.405(5) 1 calc R . P A 2
C4B C 0.5618(5) 0.9822(10) 0.5168(6) 0.115(3) Uani 0.405(5) 1 d D U P A 2
H4BA H 0.564291 0.995222 0.485539 0.138 Uiso 0.405(5) 1 calc R . P A 2
H4BB H 0.557398 0.931465 0.518683 0.138 Uiso 0.405(5) 1 calc R . P A 2
O1B O 0.6064(4) 1.0037(8) 0.5416(5) 0.124(3) Uani 0.405(5) 1 d D U P A 2
C1B C 0.5956(5) 1.0703(10) 0.5681(7) 0.113(3) Uani 0.405(5) 1 d D U P A 2
H1BA H 0.608361 1.067845 0.598125 0.135 Uiso 0.405(5) 1 calc R . P A 2
H1BB H 0.607531 1.112234 0.553284 0.135 Uiso 0.405(5) 1 calc R . P A 2
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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 Nd2 34.46(5) . . ?
O1 Nd1 O2 66.82(7) . . ?
O1 Nd1 O9 142.85(8) . . ?
O1 Nd1 N1 130.22(8) . . ?
O2 Nd1 Nd2 100.77(5) . . ?
O2 Nd1 N1 64.29(7) . . ?
O3 Nd1 Nd2 100.11(6) . . ?
O3 Nd1 O1 90.00(8) . . ?
O3 Nd1 O2 83.09(8) . . ?
O3 Nd1 O5 116.72(8) . . ?
O3 Nd1 O9 77.36(8) . . ?
O3 Nd1 N1 75.61(8) . . ?
O4 Nd1 Nd2 113.42(6) . . ?
O4 Nd1 O1 119.60(8) . . ?
O4 Nd1 O2 93.65(8) . . ?
O4 Nd1 O3 146.29(8) . . ?
O4 Nd1 O5 90.89(8) . . ?
O4 Nd1 O9 86.03(8) . . ?
O4 Nd1 N1 72.84(8) . . ?
O5 Nd1 Nd2 34.64(5) . . ?
O5 Nd1 O1 68.13(8) . . ?
O5 Nd1 O2 130.34(7) . . ?
O5 Nd1 O9 86.47(8) . . ?
O5 Nd1 N1 159.79(8) . . ?
O9 Nd1 Nd2 113.14(6) . . ?
O9 Nd1 O2 143.16(7) . . ?
O9 Nd1 N1 80.64(8) . . ?
N1 Nd1 Nd2 164.66(6) . . ?
O1 Nd2 Nd1 34.41(5) . . ?
O1 Nd2 O5 67.86(8) . . ?
O1 Nd2 O6 120.31(8) . . ?
O1 Nd2 O10 88.14(8) . . ?
O1 Nd2 N2 160.85(8) . . ?
O5 Nd2 Nd1 34.42(5) . . ?
O5 Nd2 O6 68.28(8) . . ?
O5 Nd2 O10 138.79(8) . . ?
O5 Nd2 N2 127.10(8) . . ?
O6 Nd2 Nd1 98.41(5) . . ?
O6 Nd2 O10 149.64(8) . . ?
O6 Nd2 N2 64.36(8) . . ?
O7 Nd2 Nd1 112.63(6) . . ?
O7 Nd2 O1 87.45(8) . . ?
O7 Nd2 O5 123.06(8) . . ?
O7 Nd2 O6 84.30(8) . . ?
O7 Nd2 O8 145.54(8) . . ?
O7 Nd2 O10 86.84(9) . . ?
O7 Nd2 N2 74.25(8) . . ?
O8 Nd2 Nd1 101.81(6) . . ?
O8 Nd2 O1 123.01(8) . . ?
O8 Nd2 O5 86.37(8) . . ?
O8 Nd2 O6 91.97(8) . . ?
O8 Nd2 O10 79.25(9) . . ?
O8 Nd2 N2 73.31(8) . . ?
O10 Nd2 Nd1 111.79(6) . . ?
O10 Nd2 N2 85.29(9) . . ?
N2 Nd2 Nd1 161.41(6) . . ?
Nd1 O1 Nd2 111.13(9) . . ?
C1 O1 Nd1 119.89(19) . . ?
C1 O1 Nd2 126.91(19) . . ?
C2 O2 Nd1 109.63(18) . . ?
C3 O2 Nd1 120.58(18) . . ?
C3 O2 C2 111.1(2) . . ?
C7 O3 Nd1 141.1(2) . . ?
C22 O4 Nd1 145.7(2) . . ?
Nd1 O5 Nd2 110.95(9) . . ?
C35 O5 Nd1 130.8(2) . . ?
C35 O5 Nd2 116.63(19) . . ?
C36 O6 Nd2 111.86(19) . . ?
C36 O6 C37 115.3(3) . . ?
C37 O6 Nd2 111.38(18) . . ?
C41 O7 Nd2 138.8(2) . . ?
C56 O8 Nd2 144.1(2) . . ?
C69 O9 Nd1 130.8(2) . . ?
C69 O9 C72 104.5(3) . . ?
C72 O9 Nd1 124.6(2) . . ?
C73 O10 Nd2 129.8(2) . . ?
C76 O10 Nd2 124.0(2) . . ?
C76 O10 C73 106.2(3) . . ?
C4 N1 Nd1 111.76(19) . . ?
C4 N1 C5 112.1(3) . . ?
C4 N1 C20 109.6(2) . . ?
C5 N1 Nd1 109.54(19) . . ?
C5 N1 C20 104.5(2) . . ?
C20 N1 Nd1 108.98(19) . . ?
C38 N2 Nd2 111.8(2) . . ?
C38 N2 C39 111.3(3) . . ?
C38 N2 C54 111.6(3) . . ?
C39 N2 Nd2 108.85(19) . . ?
C54 N2 Nd2 108.53(19) . . ?
C54 N2 C39 104.5(3) . . ?
O1 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
O1 C1 C2 111.4(3) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
O2 C2 C1 106.9(3) . . ?
O2 C2 H2A 110.3 . . ?
O2 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
O2 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
O2 C3 C4 107.9(3) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
N1 C4 C3 113.1(3) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 H5A 107.3 . . ?
N1 C5 H5B 107.3 . . ?
N1 C5 C6 120.1(3) . . ?
H5A C5 H5B 106.9 . . ?
C6 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
C7 C6 C5 120.4(3) . . ?
C11 C6 C5 118.2(3) . . ?
C11 C6 C7 121.0(3) . . ?
O3 C7 C6 118.7(3) . . ?
O3 C7 C8 123.0(3) . . ?
C6 C7 C8 118.2(3) . . ?
C7 C8 C12 121.4(3) . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 C12 120.7(3) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 C8 124.0(3) . . ?
C10 C9 H9 118.0 . . ?
C9 C10 C11 116.9(3) . . ?
C9 C10 C16 123.3(3) . . ?
C11 C10 C16 119.8(3) . . ?
C6 C11 C10 121.9(3) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C8 C12 C15 112.7(3) . . ?
C13 C12 C8 109.9(3) . . ?
C13 C12 C15 107.2(3) . . ?
C14 C12 C8 110.3(3) . . ?
C14 C12 C13 109.8(3) . . ?
C14 C12 C15 106.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 C18 109.0(3) . . ?
C17 C16 C10 112.4(3) . . ?
C17 C16 C18 107.7(4) . . ?
C17 C16 C19 110.0(4) . . ?
C19 C16 C10 109.6(3) . . ?
C19 C16 C18 108.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 108.0 . . ?
N1 C20 H20B 108.0 . . ?
N1 C20 C21 117.3(3) . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C22 C21 C20 119.8(3) . . ?
C26 C21 C20 118.2(3) . . ?
C26 C21 C22 121.7(3) . . ?
O4 C22 C21 119.5(3) . . ?
O4 C22 C23 122.4(3) . . ?
C21 C22 C23 118.1(3) . . ?
C22 C23 C27 121.3(3) . . ?
C24 C23 C22 117.8(3) . . ?
C24 C23 C27 120.8(3) . . ?
C23 C24 H24 117.7 . . ?
C23 C24 C25 124.6(3) . . ?
C25 C24 H24 117.7 . . ?
C24 C25 C31 120.0(3) . . ?
C26 C25 C24 116.2(3) . . ?
C26 C25 C31 123.8(3) . . ?
C21 C26 C25 121.5(3) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C23 C27 C28 109.0(3) . . ?
C23 C27 C29 110.2(3) . . ?
C23 C27 C30 112.6(3) . . ?
C29 C27 C28 110.5(3) . . ?
C29 C27 C30 107.0(3) . . ?
C30 C27 C28 107.6(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C32 111.8(3) . . ?
C25 C31 C33 109.2(3) . . ?
C25 C31 C34 109.6(3) . . ?
C32 C31 C33 108.8(3) . . ?
C32 C31 C34 108.0(3) . . ?
C34 C31 C33 109.3(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 109.8 . . ?
O5 C35 H35B 109.8 . . ?
O5 C35 C36 109.5(3) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O6 C36 C35 109.7(3) . . ?
O6 C36 H36A 109.7 . . ?
O6 C36 H36B 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O6 C37 H37A 110.5 . . ?
O6 C37 H37B 110.5 . . ?
O6 C37 C38 106.3(3) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
N2 C38 C37 112.5(3) . . ?
N2 C38 H38A 109.1 . . ?
N2 C38 H38B 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
N2 C39 H39A 108.4 . . ?
N2 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 N2 115.5(3) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C41 C40 C39 119.9(3) . . ?
C45 C40 C39 118.8(3) . . ?
C45 C40 C41 121.2(3) . . ?
O7 C41 C40 118.7(3) . . ?
O7 C41 C42 123.4(3) . . ?
C40 C41 C42 117.9(3) . . ?
C41 C42 C46 120.6(3) . . ?
C43 C42 C41 118.5(3) . . ?
C43 C42 C46 120.9(3) . . ?
C42 C43 H43 117.9 . . ?
C42 C43 C44 124.1(3) . . ?
C44 C43 H43 117.9 . . ?
C43 C44 C50 121.1(3) . . ?
C45 C44 C43 116.2(3) . . ?
C45 C44 C50 122.6(3) . . ?
C40 C45 H45 119.1 . . ?
C44 C45 C40 121.9(3) . . ?
C44 C45 H45 119.1 . . ?
C42 C46 C48 112.3(3) . . ?
C42 C46 C49 109.1(3) . . ?
C47 C46 C42 109.7(3) . . ?
C47 C46 C48 107.6(3) . . ?
C47 C46 C49 111.1(3) . . ?
C48 C46 C49 107.0(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 C51 109.2(3) . . ?
C44 C50 C52 111.6(3) . . ?
C44 C50 C53 111.8(3) . . ?
C52 C50 C51 108.8(3) . . ?
C52 C50 C53 108.1(3) . . ?
C53 C50 C51 107.2(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 H54A 108.0 . . ?
N2 C54 H54B 108.0 . . ?
N2 C54 C55 117.1(3) . . ?
H54A C54 H54B 107.3 . . ?
C55 C54 H54A 108.0 . . ?
C55 C54 H54B 108.0 . . ?
C56 C55 C54 119.9(3) . . ?
C60 C55 C54 118.4(3) . . ?
C60 C55 C56 121.5(3) . . ?
O8 C56 C55 118.9(3) . . ?
O8 C56 C57 123.4(3) . . ?
C55 C56 C57 117.8(3) . . ?
C56 C57 C61 121.1(3) . . ?
C58 C57 C56 118.1(3) . . ?
C58 C57 C61 120.8(3) . . ?
C57 C58 H58 117.9 . . ?
C59 C58 C57 124.3(3) . . ?
C59 C58 H58 117.9 . . ?
C58 C59 C65 123.8(3) . . ?
C60 C59 C58 116.5(3) . . ?
C60 C59 C65 119.7(3) . . ?
C55 C60 H60 119.1 . . ?
C59 C60 C55 121.7(3) . . ?
C59 C60 H60 119.1 . . ?
C57 C61 C62 110.5(3) . . ?
C63 C61 C57 109.0(3) . . ?
C63 C61 C62 110.1(3) . . ?
C63 C61 C64 107.5(3) . . ?
C64 C61 C57 112.7(3) . . ?
C64 C61 C62 106.9(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C65 C66 108.5(3) . . ?
C59 C65 C67 110.3(3) . . ?
C66 C65 C67 109.0(3) . . ?
C68 C65 C59 112.4(3) . . ?
C68 C65 C66 108.6(3) . . ?
C68 C65 C67 108.0(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O9 C69 H69A 110.8 . . ?
O9 C69 H69B 110.8 . . ?
O9 C69 C70 104.7(3) . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
C69 C70 H70A 111.0 . . ?
C69 C70 H70B 111.0 . . ?
C69 C70 C71 104.0(3) . . ?
H70A C70 H70B 109.0 . . ?
C71 C70 H70A 111.0 . . ?
C71 C70 H70B 111.0 . . ?
C70 C71 H71A 110.8 . . ?
C70 C71 H71B 110.8 . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 C70 104.6(3) . . ?
C72 C71 H71A 110.8 . . ?
C72 C71 H71B 110.8 . . ?
O9 C72 C71 105.8(3) . . ?
O9 C72 H72A 110.6 . . ?
O9 C72 H72B 110.6 . . ?
C71 C72 H72A 110.6 . . ?
C71 C72 H72B 110.6 . . ?
H72A C72 H72B 108.7 . . ?
O10 C73 H73A 110.8 . . ?
O10 C73 H73B 110.8 . . ?
O10 C73 C74 104.5(4) . . ?
H73A C73 H73B 108.9 . . ?
C74 C73 H73A 110.8 . . ?
C74 C73 H73B 110.8 . . ?
C73 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 C73 106.2(4) . . ?
C75 C74 H74A 110.5 . . ?
C75 C74 H74B 110.5 . . ?
C74 C75 H75A 110.7 . . ?
C74 C75 H75B 110.7 . . ?
C74 C75 C76 105.4(4) . . ?
H75A C75 H75B 108.8 . . ?
C76 C75 H75A 110.7 . . ?
C76 C75 H75B 110.7 . . ?
O10 C76 C75 105.6(3) . . ?
O10 C76 H76A 110.6 . . ?
O10 C76 H76B 110.6 . . ?
C75 C76 H76A 110.6 . . ?
C75 C76 H76B 110.6 . . ?
H76A C76 H76B 108.8 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
C79 C78 C77 120.6(4) . . ?
C83 C78 C77 121.0(4) . . ?
C83 C78 C79 118.4(4) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.7(4) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.3(4) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.9(4) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 120.1 . . ?
C83 C82 C81 119.8(4) . . ?
C83 C82 H82 120.1 . . ?
C78 C83 H83 119.6 . . ?
C82 C83 C78 120.9(4) . . ?
C82 C83 H83 119.6 . . ?
C1A O1A C4A 115.4(7) . . ?
O1A C1A H1AA 111.3 . . ?
O1A C1A H1AB 111.3 . . ?
O1A C1A C2A 102.2(6) . . ?
H1AA C1A H1AB 109.2 . . ?
C2A C1A H1AA 111.3 . . ?
C2A C1A H1AB 111.3 . . ?
C1A C2A H2AA 110.4 . . ?
C1A C2A H2AB 110.4 . . ?
H2AA C2A H2AB 108.6 . . ?
C3A C2A C1A 106.4(4) . . ?
C3A C2A H2AA 110.4 . . ?
C3A C2A H2AB 110.4 . . ?
C2A C3A H3AA 110.0 . . ?
C2A C3A H3AB 110.0 . . ?
C2A C3A C4A 108.3(4) . . ?
H3AA C3A H3AB 108.4 . . ?
C4A C3A H3AA 110.0 . . ?
C4A C3A H3AB 110.0 . . ?
O1A C4A C3A 102.9(6) . . ?
O1A C4A H4AA 111.2 . . ?
O1A C4A H4AB 111.2 . . ?
C3A C4A H4AA 111.2 . . ?
C3A C4A H4AB 111.2 . . ?
H4AA C4A H4AB 109.1 . . ?
H2BA C2B H2BB 107.1 . . ?
C3B C2B H2BA 107.7 . . ?
C3B C2B H2BB 107.7 . . ?
C1B C2B H2BA 107.7 . . ?
C1B C2B H2BB 107.7 . . ?
C1B C2B C3B 118.6(8) . . ?
C2B C3B H3BA 111.5 . . ?
C2B C3B H3BB 111.5 . . ?
C2B C3B C4B 101.4(7) . . ?
H3BA C3B H3BB 109.3 . . ?
C4B C3B H3BA 111.5 . . ?
C4B C3B H3BB 111.5 . . ?
C3B C4B H4BA 110.1 . . ?
C3B C4B H4BB 110.1 . . ?
C3B C4B O1B 107.9(4) . . ?
H4BA C4B H4BB 108.4 . . ?
O1B C4B H4BA 110.1 . . ?
O1B C4B H4BB 110.1 . . ?
C4B O1B C1B 108.1(4) . . ?
C2B C1B O1B 100.7(7) . . ?
C2B C1B H1BA 111.6 . . ?
C2B C1B H1BB 111.6 . . ?
O1B C1B H1BA 111.6 . . ?
O1B C1B H1BB 111.6 . . ?
H1BA C1B H1BB 109.4 . . ?
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 Nd2 3.9240(3) . ?
Nd1 O1 2.377(2) . ?
Nd1 O2 2.582(2) . ?
Nd1 O3 2.262(2) . ?
Nd1 O4 2.262(2) . ?
Nd1 O5 2.375(2) . ?
Nd1 O9 2.551(2) . ?
Nd1 N1 2.702(3) . ?
Nd2 O1 2.380(2) . ?
Nd2 O5 2.388(2) . ?
Nd2 O6 2.527(2) . ?
Nd2 O7 2.274(2) . ?
Nd2 O8 2.284(2) . ?
Nd2 O10 2.534(3) . ?
Nd2 N2 2.718(3) . ?
O1 C1 1.413(4) . ?
O2 C2 1.447(4) . ?
O2 C3 1.434(4) . ?
O3 C7 1.331(4) . ?
O4 C22 1.334(4) . ?
O5 C35 1.411(4) . ?
O6 C36 1.441(4) . ?
O6 C37 1.447(4) . ?
O7 C41 1.337(4) . ?
O8 C56 1.328(4) . ?
O9 C69 1.447(4) . ?
O9 C72 1.447(4) . ?
O10 C73 1.445(4) . ?
O10 C76 1.443(5) . ?
N1 C4 1.476(4) . ?
N1 C5 1.488(4) . ?
N1 C20 1.492(4) . ?
N2 C38 1.472(4) . ?
N2 C39 1.498(4) . ?
N2 C54 1.486(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.499(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.506(5) . ?
C6 C7 1.410(5) . ?
C6 C11 1.380(5) . ?
C7 C8 1.421(5) . ?
C8 C9 1.400(5) . ?
C8 C12 1.534(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 C11 1.386(5) . ?
C10 C16 1.538(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.530(5) . ?
C12 C14 1.525(5) . ?
C12 C15 1.538(5) . ?
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(6) . ?
C16 C18 1.539(6) . ?
C16 C19 1.527(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.506(4) . ?
C21 C22 1.401(5) . ?
C21 C26 1.391(4) . ?
C22 C23 1.428(4) . ?
C23 C24 1.391(5) . ?
C23 C27 1.531(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(5) . ?
C25 C26 1.392(4) . ?
C25 C31 1.530(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.537(5) . ?
C27 C29 1.535(5) . ?
C27 C30 1.535(4) . ?
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 . ?
C31 C32 1.531(5) . ?
C31 C33 1.543(5) . ?
C31 C34 1.534(5) . ?
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 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.507(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.495(4) . ?
C40 C41 1.406(5) . ?
C40 C45 1.394(5) . ?
C41 C42 1.420(4) . ?
C42 C43 1.387(5) . ?
C42 C46 1.533(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(5) . ?
C44 C45 1.386(5) . ?
C44 C50 1.526(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.529(5) . ?
C46 C48 1.534(5) . ?
C46 C49 1.538(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.538(5) . ?
C50 C52 1.530(5) . ?
C50 C53 1.533(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.500(5) . ?
C55 C56 1.408(5) . ?
C55 C60 1.394(5) . ?
C56 C57 1.425(5) . ?
C57 C58 1.403(5) . ?
C57 C61 1.533(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(5) . ?
C59 C60 1.387(5) . ?
C59 C65 1.533(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.539(5) . ?
C61 C63 1.528(5) . ?
C61 C64 1.531(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.536(5) . ?
C65 C67 1.538(5) . ?
C65 C68 1.530(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.517(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.532(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.525(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.504(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.487(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.507(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.513(6) . ?
C78 C79 1.390(6) . ?
C78 C83 1.385(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.378(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.369(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.386(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.379(6) . ?
C83 H83 0.9500 . ?
O1A C1A 1.476(6) . ?
O1A C4A 1.482(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.559(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.544(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.546(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.487(6) . ?
C2B C1B 1.474(6) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.546(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B O1B 1.550(5) . ?
O1B C1B 1.550(5) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
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
Nd1 O1 C1 C2 -33.3(3) . . . . ?
Nd1 O2 C2 C1 -49.4(3) . . . . ?
Nd1 O2 C3 C4 40.1(3) . . . . ?
Nd1 O3 C7 C6 -37.4(5) . . . . ?
Nd1 O3 C7 C8 143.9(3) . . . . ?
Nd1 O4 C22 C21 24.4(5) . . . . ?
Nd1 O4 C22 C23 -156.7(3) . . . . ?
Nd1 O5 C35 C36 -119.1(3) . . . . ?
Nd1 O9 C69 C70 -139.5(2) . . . . ?
Nd1 O9 C72 C71 144.2(2) . . . . ?
Nd1 N1 C4 C3 42.3(3) . . . . ?
Nd1 N1 C5 C6 -62.0(3) . . . . ?
Nd1 N1 C20 C21 70.7(3) . . . . ?
Nd2 O1 C1 C2 164.5(2) . . . . ?
Nd2 O5 C35 C36 44.9(3) . . . . ?
Nd2 O6 C36 C35 39.3(3) . . . . ?
Nd2 O6 C37 C38 64.8(3) . . . . ?
Nd2 O7 C41 C40 45.0(5) . . . . ?
Nd2 O7 C41 C42 -136.3(3) . . . . ?
Nd2 O8 C56 C55 -30.3(5) . . . . ?
Nd2 O8 C56 C57 149.9(3) . . . . ?
Nd2 O10 C73 C74 -142.6(4) . . . . ?
Nd2 O10 C76 C75 144.5(3) . . . . ?
Nd2 N2 C38 C37 22.1(3) . . . . ?
Nd2 N2 C39 C40 68.6(3) . . . . ?
Nd2 N2 C54 C55 -70.6(3) . . . . ?
O1 C1 C2 O2 55.0(4) . . . . ?
O2 C3 C4 N1 -53.9(4) . . . . ?
O3 C7 C8 C9 -177.2(3) . . . . ?
O3 C7 C8 C12 4.2(5) . . . . ?
O4 C22 C23 C24 178.2(3) . . . . ?
O4 C22 C23 C27 -4.1(5) . . . . ?
O5 C35 C36 O6 -55.4(4) . . . . ?
O6 C37 C38 N2 -56.4(3) . . . . ?
O7 C41 C42 C43 176.7(3) . . . . ?
O7 C41 C42 C46 -4.0(5) . . . . ?
O8 C56 C57 C58 -177.2(3) . . . . ?
O8 C56 C57 C61 5.4(5) . . . . ?
O9 C69 C70 C71 -29.3(4) . . . . ?
O10 C73 C74 C75 -22.9(6) . . . . ?
N1 C5 C6 C7 64.0(4) . . . . ?
N1 C5 C6 C11 -122.6(3) . . . . ?
N1 C20 C21 C22 -60.6(4) . . . . ?
N1 C20 C21 C26 125.5(3) . . . . ?
N2 C39 C40 C41 -66.9(4) . . . . ?
N2 C39 C40 C45 116.2(3) . . . . ?
N2 C54 C55 C56 64.5(4) . . . . ?
N2 C54 C55 C60 -120.8(3) . . . . ?
C2 O2 C3 C4 170.4(3) . . . . ?
C3 O2 C2 C1 174.8(3) . . . . ?
C4 N1 C5 C6 62.7(4) . . . . ?
C4 N1 C20 C21 -51.9(4) . . . . ?
C5 N1 C4 C3 -81.1(3) . . . . ?
C5 N1 C20 C21 -172.3(3) . . . . ?
C5 C6 C7 O3 -9.9(5) . . . . ?
C5 C6 C7 C8 168.8(3) . . . . ?
C5 C6 C11 C10 -171.4(3) . . . . ?
C6 C7 C8 C9 4.2(5) . . . . ?
C6 C7 C8 C12 -174.4(3) . . . . ?
C7 C6 C11 C10 2.0(5) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C7 C8 C12 C13 -66.2(4) . . . . ?
C7 C8 C12 C14 55.1(4) . . . . ?
C7 C8 C12 C15 174.3(3) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C8 C9 C10 C16 -179.7(3) . . . . ?
C9 C8 C12 C13 115.2(4) . . . . ?
C9 C8 C12 C14 -123.5(3) . . . . ?
C9 C8 C12 C15 -4.3(5) . . . . ?
C9 C10 C11 C6 0.6(5) . . . . ?
C9 C10 C16 C17 6.4(6) . . . . ?
C9 C10 C16 C18 125.7(4) . . . . ?
C9 C10 C16 C19 -116.2(4) . . . . ?
C11 C6 C7 O3 176.8(3) . . . . ?
C11 C6 C7 C8 -4.5(5) . . . . ?
C11 C10 C16 C17 -172.5(4) . . . . ?
C11 C10 C16 C18 -53.2(5) . . . . ?
C11 C10 C16 C19 64.9(5) . . . . ?
C12 C8 C9 C10 177.0(3) . . . . ?
C16 C10 C11 C6 179.6(3) . . . . ?
C20 N1 C4 C3 163.3(3) . . . . ?
C20 N1 C5 C6 -178.7(3) . . . . ?
C20 C21 C22 O4 8.0(5) . . . . ?
C20 C21 C22 C23 -170.9(3) . . . . ?
C20 C21 C26 C25 172.8(3) . . . . ?
C21 C22 C23 C24 -2.9(5) . . . . ?
C21 C22 C23 C27 174.8(3) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C22 C23 C27 C28 -61.2(4) . . . . ?
C22 C23 C27 C29 60.2(4) . . . . ?
C22 C23 C27 C30 179.5(3) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C23 C24 C25 C31 -179.4(3) . . . . ?
C24 C23 C27 C28 116.4(3) . . . . ?
C24 C23 C27 C29 -122.2(3) . . . . ?
C24 C23 C27 C30 -2.9(5) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C24 C25 C31 C32 179.8(3) . . . . ?
C24 C25 C31 C33 -59.6(4) . . . . ?
C24 C25 C31 C34 60.0(4) . . . . ?
C26 C21 C22 O4 -178.3(3) . . . . ?
C26 C21 C22 C23 2.8(5) . . . . ?
C26 C25 C31 C32 0.0(5) . . . . ?
C26 C25 C31 C33 120.6(4) . . . . ?
C26 C25 C31 C34 -119.7(4) . . . . ?
C27 C23 C24 C25 -176.3(3) . . . . ?
C31 C25 C26 C21 179.1(3) . . . . ?
C36 O6 C37 C38 -166.4(3) . . . . ?
C37 O6 C36 C35 -89.3(3) . . . . ?
C38 N2 C39 C40 -55.0(4) . . . . ?
C38 N2 C54 C55 53.1(4) . . . . ?
C39 N2 C38 C37 144.0(3) . . . . ?
C39 N2 C54 C55 173.4(3) . . . . ?
C39 C40 C41 O7 6.4(5) . . . . ?
C39 C40 C41 C42 -172.4(3) . . . . ?
C39 C40 C45 C44 175.1(3) . . . . ?
C40 C41 C42 C43 -4.7(5) . . . . ?
C40 C41 C42 C46 174.6(3) . . . . ?
C41 C40 C45 C44 -1.7(5) . . . . ?
C41 C42 C43 C44 2.3(5) . . . . ?
C41 C42 C46 C47 62.9(4) . . . . ?
C41 C42 C46 C48 -177.5(3) . . . . ?
C41 C42 C46 C49 -59.0(4) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C42 C43 C44 C50 -178.6(3) . . . . ?
C43 C42 C46 C47 -117.8(4) . . . . ?
C43 C42 C46 C48 1.8(5) . . . . ?
C43 C42 C46 C49 120.2(3) . . . . ?
C43 C44 C45 C40 -0.8(5) . . . . ?
C43 C44 C50 C51 81.0(4) . . . . ?
C43 C44 C50 C52 -39.3(4) . . . . ?
C43 C44 C50 C53 -160.6(3) . . . . ?
C45 C40 C41 O7 -176.8(3) . . . . ?
C45 C40 C41 C42 4.5(5) . . . . ?
C45 C44 C50 C51 -98.0(4) . . . . ?
C45 C44 C50 C52 141.7(3) . . . . ?
C45 C44 C50 C53 20.4(5) . . . . ?
C46 C42 C43 C44 -177.0(3) . . . . ?
C50 C44 C45 C40 178.2(3) . . . . ?
C54 N2 C38 C37 -99.7(3) . . . . ?
C54 N2 C39 C40 -175.6(3) . . . . ?
C54 C55 C56 O8 -9.0(5) . . . . ?
C54 C55 C56 C57 170.8(3) . . . . ?
C54 C55 C60 C59 -172.3(3) . . . . ?
C55 C56 C57 C58 3.0(5) . . . . ?
C55 C56 C57 C61 -174.4(3) . . . . ?
C56 C55 C60 C59 2.3(5) . . . . ?
C56 C57 C58 C59 -0.9(5) . . . . ?
C56 C57 C61 C62 -61.4(4) . . . . ?
C56 C57 C61 C63 59.7(4) . . . . ?
C56 C57 C61 C64 179.0(3) . . . . ?
C57 C58 C59 C60 -0.6(5) . . . . ?
C57 C58 C59 C65 178.1(3) . . . . ?
C58 C57 C61 C62 121.2(4) . . . . ?
C58 C57 C61 C63 -117.6(4) . . . . ?
C58 C57 C61 C64 1.6(5) . . . . ?
C58 C59 C60 C55 -0.1(5) . . . . ?
C58 C59 C65 C66 -106.0(4) . . . . ?
C58 C59 C65 C67 134.7(3) . . . . ?
C58 C59 C65 C68 14.2(5) . . . . ?
C60 C55 C56 O8 176.4(3) . . . . ?
C60 C55 C56 C57 -3.8(5) . . . . ?
C60 C59 C65 C66 72.7(4) . . . . ?
C60 C59 C65 C67 -46.6(4) . . . . ?
C60 C59 C65 C68 -167.2(3) . . . . ?
C61 C57 C58 C59 176.5(3) . . . . ?
C65 C59 C60 C55 -178.8(3) . . . . ?
C69 O9 C72 C71 -36.6(4) . . . . ?
C69 C70 C71 C72 7.1(4) . . . . ?
C70 C71 C72 O9 17.4(4) . . . . ?
C72 O9 C69 C70 41.3(4) . . . . ?
C73 O10 C76 C75 -33.1(5) . . . . ?
C73 C74 C75 C76 3.1(7) . . . . ?
C74 C75 C76 O10 17.9(6) . . . . ?
C76 O10 C73 C74 34.8(5) . . . . ?
C77 C78 C79 C80 -178.5(4) . . . . ?
C77 C78 C83 C82 179.3(4) . . . . ?
C78 C79 C80 C81 -0.2(6) . . . . ?
C79 C78 C83 C82 0.4(6) . . . . ?
C79 C80 C81 C82 -0.6(6) . . . . ?
C80 C81 C82 C83 1.4(6) . . . . ?
C81 C82 C83 C78 -1.3(6) . . . . ?
C83 C78 C79 C80 0.3(6) . . . . ?
O1A C1A C2A C3A 21.0(14) . . . . ?
C1A O1A C4A C3A 12.5(16) . . . . ?
C1A C2A C3A C4A -14.9(15) . . . . ?
C2A C3A C4A O1A 2.4(15) . . . . ?
C4A O1A C1A C2A -21.4(16) . . . . ?
C2B C3B C4B O1B 9(2) . . . . ?
C3B C2B C1B O1B -13(3) . . . . ?
C3B C4B O1B C1B -17(2) . . . . ?
C4B O1B C1B C2B 17(2) . . . . ?
C1B C2B C3B C4B 3(3) . . . . ?
