# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_b180111e_0ma
_database_code_depnum_ccdc_archive 'CCDC 1852420'
loop_
_audit_author_name
_audit_author_address
'linyan hua'
;Soochow University
China
;
_audit_update_record             
;
2018-06-29 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'

_cell_length_a                   28.8956(15)
_cell_length_b                   19.3068(8)
_cell_length_c                   30.5515(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17044.1(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.455
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15115
_reflns_number_total             19509
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.118
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b170909f_0m
_database_code_depnum_ccdc_archive 'CCDC 1852637'
loop_
_audit_author_name
_audit_author_address
'Linyan Hua'
;Soochow University
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H104 N2 O8 Yb2, 3(C7 H8)'
_chemical_formula_sum            'C89 H128 N2 O8 Yb2'
_chemical_formula_weight         1700.01
_chemical_melting_point          ?
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.824(2)
_cell_length_b                   15.246(4)
_cell_length_c                   16.151(4)
_cell_angle_alpha                62.587(6)
_cell_angle_beta                 81.046(7)
_cell_angle_gamma                78.095(7)
_cell_volume                     2096.2(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.6594
_exptl_absorpt_correction_T_min  0.4636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            103495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.350
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7350
_reflns_number_total             8576
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         4.048
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+18.7157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          ?
_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
 C31-C32 = C31-C32A = C31-C33 = C31-C33A = C31-C34 = C31-C34A
 1.53 with sigma of 0.02
 C35-C36 = C36-C37 = C37-C38 = C38-C39 = C39-C40 = C40-C35
 1.39 with sigma of 0.02
 C48-C44
 1.51 with sigma of 0.02
 C35-C41
 1.65 with sigma of 0.02
 C44-C48
 1.65 with sigma of 0.02
 C48-C43 \\sim C48-C45
 with sigma of 0.02
3. Restrained planarity
 C42, C43, C44, C45, C46, C47, C48
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C32) = Uiso(C33) = Uiso(C34)
Uiso(C32A) = Uiso(C33A) = Uiso(C34A)
Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40) =
Uanis(C41)
Uiso(C42) = Uiso(C43) = Uiso(C44) = Uiso(C45) = Uiso(C46) = Uiso(C47) =
Uiso(C48)
5. Others
 Fixed Sof: C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C32A(0.5) H32D(0.5)
 H32E(0.5) H32F(0.5) C33A(0.5) H33D(0.5) H33E(0.5) H33F(0.5) C34A(0.5)
 H34D(0.5) H34E(0.5) H34F(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5)
 C45(0.5) H45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C11(H11B,H11A), C26(H26A,
 H26B)
6.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C32A(H32D,H32E,
 H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C22(H22), C24(H24), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47)
6.d Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C47)
6.e 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), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.38755(3) 0.90479(2) 0.52791(2) 0.02013(9) Uani 1 1 d . . . . .
N1 N 0.2019(5) 0.7932(3) 0.5883(3) 0.0231(10) Uani 1 1 d . . . . .
O1 O 0.5014(4) 0.7608(3) 0.6008(3) 0.0261(9) Uani 1 1 d . . . . .
O2 O 0.2987(4) 0.9411(3) 0.4026(3) 0.0266(9) Uani 1 1 d . . . . .
O3 O 0.2149(4) 0.9389(3) 0.6334(3) 0.0280(9) Uani 1 1 d . . . . .
O4 O 0.4099(4) 1.0438(3) 0.5373(3) 0.0219(8) Uani 1 1 d . . . . .
C1 C 0.1466(7) 0.7819(4) 0.6828(4) 0.0256(12) Uani 1 1 d . . . . .
H1A H 0.217044 0.741312 0.726874 0.031 Uiso 1 1 calc R . . . .
H1B H 0.066052 0.747517 0.702029 0.031 Uiso 1 1 calc R . . . .
C2 C 0.1048(6) 0.8827(5) 0.6845(5) 0.0275(13) Uani 1 1 d . . . . .
H2A H 0.017543 0.916520 0.655496 0.033 Uiso 1 1 calc R . . . .
H2B H 0.093640 0.874349 0.748353 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2242(6) 1.0191(5) 0.6559(4) 0.0260(13) Uani 1 1 d . . . . .
H3A H 0.280304 0.994638 0.708807 0.031 Uiso 1 1 calc R . . . .
H3B H 0.132212 1.048602 0.670809 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2922(6) 1.0944(4) 0.5691(5) 0.0281(13) Uani 1 1 d . . . . .
H4A H 0.226390 1.129343 0.520887 0.034 Uiso 1 1 calc R . . . .
H4B H 0.320803 1.143165 0.582907 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4821(6) 0.6683(4) 0.6653(4) 0.0245(12) Uani 1 1 d . . . . .
C6 C 0.5808(6) 0.6048(4) 0.7325(4) 0.0244(12) Uani 1 1 d . . . . .
C7 C 0.5479(7) 0.5123(4) 0.7985(4) 0.0267(13) Uani 1 1 d . . . . .
H7 H 0.611182 0.471599 0.843446 0.032 Uiso 1 1 calc R . . . .
C8 C 0.4267(7) 0.4760(4) 0.8023(4) 0.0284(13) Uani 1 1 d . . . . .
C9 C 0.3346(7) 0.5377(4) 0.7346(4) 0.0278(13) Uani 1 1 d . . . . .
H9 H 0.253004 0.515907 0.734393 0.033 Uiso 1 1 calc R . . . .
C10 C 0.3610(6) 0.6321(4) 0.6663(4) 0.0246(12) Uani 1 1 d . . . . .
C11 C 0.2630(6) 0.6938(4) 0.5921(4) 0.0249(12) Uani 1 1 d . . . . .
H11B H 0.187685 0.657022 0.601630 0.030 Uiso 1 1 calc R . . . .
H11A H 0.311726 0.703765 0.532073 0.030 Uiso 1 1 calc R . . . .
C12 C 0.7226(6) 0.6351(4) 0.7277(5) 0.0281(13) Uani 1 1 d . . . . .
C13 C 0.8043(7) 0.6416(5) 0.6359(5) 0.0360(15) Uani 1 1 d . . . . .
H13A H 0.816257 0.577911 0.635018 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.894022 0.659569 0.631842 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.753460 0.691346 0.583698 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.8103(7) 0.5585(5) 0.8093(5) 0.0388(16) Uani 1 1 d . . . . .
H14A H 0.758895 0.550090 0.867486 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.895682 0.582140 0.805011 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.830997 0.495623 0.806432 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.7047(8) 0.7362(5) 0.7305(6) 0.0418(18) Uani 1 1 d . . . . .
H15A H 0.660093 0.787628 0.676148 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.794562 0.751242 0.731383 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.648372 0.733047 0.785716 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.3997(8) 0.3729(5) 0.8798(5) 0.0346(15) Uani 1 1 d . . . . .
C17 C 0.3760(9) 0.3756(6) 0.9745(5) 0.0460(18) Uani 1 1 d . . . . .
H17A H 0.363489 0.310372 1.023028 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.294238 0.422655 0.974518 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.455369 0.395571 0.985436 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.5241(9) 0.2933(5) 0.8839(6) 0.053(2) Uani 1 1 d . . . . .
H18A H 0.537667 0.288241 0.825956 0.079 Uiso 1 1 calc GR . . . .
H18B H 0.507205 0.230108 0.934348 0.079 Uiso 1 1 calc GR . . . .
H18C H 0.606123 0.311312 0.893777 0.079 Uiso 1 1 calc GR . . . .
C19 C 0.2707(10) 0.3423(6) 0.8642(6) 0.059(2) Uani 1 1 d . . . . .
H19A H 0.283261 0.340123 0.805011 0.089 Uiso 1 1 calc GR . . . .
H19B H 0.190178 0.390097 0.864621 0.089 Uiso 1 1 calc GR . . . .
H19C H 0.257584 0.277395 0.913259 0.089 Uiso 1 1 calc GR . . . .
C20 C 0.2270(6) 0.8992(4) 0.3694(4) 0.0220(12) Uani 1 1 d . . . . .
C21 C 0.2485(6) 0.9092(4) 0.2771(4) 0.0262(13) Uani 1 1 d . . . . .
C22 C 0.1753(7) 0.8552(5) 0.2539(4) 0.0284(13) Uani 1 1 d . . . . .
H22 H 0.190653 0.860969 0.193406 0.034 Uiso 1 1 calc R . . . .
C23 C 0.0813(6) 0.7936(5) 0.3146(5) 0.0278(13) Uani 1 1 d . . . . .
C24 C 0.0564(6) 0.7893(4) 0.4037(4) 0.0270(13) Uani 1 1 d . . . . .
H24 H -0.007359 0.750028 0.446190 0.032 Uiso 1 1 calc R . . . .
C25 C 0.1246(6) 0.8423(4) 0.4301(4) 0.0233(12) Uani 1 1 d . . . . .
C26 C 0.0874(6) 0.8416(4) 0.5241(4) 0.0239(12) Uani 1 1 d . . . . .
H26A H 0.059850 0.910073 0.515281 0.029 Uiso 1 1 calc R . . . .
H26B H 0.007670 0.807071 0.553339 0.029 Uiso 1 1 calc R . . . .
C27 C 0.3529(7) 0.9745(5) 0.2054(5) 0.0320(14) Uani 1 1 d . . . . .
C28 C 0.3488(9) 0.9847(6) 0.1070(5) 0.0465(19) Uani 1 1 d . . . . .
H28A H 0.255991 1.011756 0.086749 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.375599 0.920136 0.107738 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.412239 1.028625 0.064708 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.3191(11) 1.0802(5) 0.1981(5) 0.055(2) Uani 1 1 d . . . . .
H29A H 0.224777 1.107785 0.181317 0.083 Uiso 1 1 calc GR . . . .
H29B H 0.381554 1.121315 0.151054 0.083 Uiso 1 1 calc GR . . . .
H29C H 0.329794 1.077766 0.257181 0.083 Uiso 1 1 calc GR . . . .
C30 C 0.5014(8) 0.9272(7) 0.2363(6) 0.055(2) Uani 1 1 d . . . . .
H30A H 0.566209 0.969955 0.194196 0.082 Uiso 1 1 calc GR . . . .
H30B H 0.524080 0.863194 0.235534 0.082 Uiso 1 1 calc GR . . . .
H30C H 0.506695 0.918753 0.298439 0.082 Uiso 1 1 calc GR . . . .
C31 C 0.0043(7) 0.7366(5) 0.2834(5) 0.0402(17) Uani 1 1 d D . . . .
C32 C -0.004(3) 0.6310(15) 0.3660(16) 0.103(5) Uiso 0.5 1 d D . P A 1
H32A H 0.088561 0.595773 0.381009 0.154 Uiso 0.5 1 calc R . P A 1
H32B H -0.052777 0.637729 0.419629 0.154 Uiso 0.5 1 calc R . P A 1
H32C H -0.052888 0.594470 0.348404 0.154 Uiso 0.5 1 calc R . P A 1
C33 C 0.079(3) 0.717(2) 0.2018(16) 0.103(5) Uiso 0.5 1 d D . P A 1
H33A H 0.173268 0.685309 0.216231 0.154 Uiso 0.5 1 calc R . P A 1
H33B H 0.031289 0.674807 0.191392 0.154 Uiso 0.5 1 calc R . P A 1
H33C H 0.080391 0.779701 0.146504 0.154 Uiso 0.5 1 calc R . P A 1
C34 C -0.143(2) 0.787(2) 0.264(2) 0.103(5) Uiso 0.5 1 d D . P A 1
H34A H -0.187125 0.797570 0.316856 0.154 Uiso 0.5 1 calc R . P A 1
H34B H -0.143731 0.849482 0.209561 0.154 Uiso 0.5 1 calc R . P A 1
H34C H -0.192833 0.744588 0.254449 0.154 Uiso 0.5 1 calc R . P A 1
C32A C -0.0847(15) 0.6680(11) 0.3601(9) 0.0376(19) Uiso 0.5 1 d D . P A 2
H32D H -0.145892 0.704136 0.390223 0.056 Uiso 0.5 1 calc R . P A 2
H32E H -0.139074 0.642143 0.334233 0.056 Uiso 0.5 1 calc R . P A 2
H32F H -0.026324 0.613595 0.404936 0.056 Uiso 0.5 1 calc R . P A 2
C33A C 0.1041(15) 0.6837(11) 0.2325(10) 0.0376(19) Uiso 0.5 1 d D . P A 2
H33D H 0.159020 0.730262 0.184100 0.056 Uiso 0.5 1 calc R . P A 2
H33E H 0.164489 0.629536 0.276054 0.056 Uiso 0.5 1 calc R . P A 2
H33F H 0.051740 0.658084 0.205352 0.056 Uiso 0.5 1 calc R . P A 2
C34A C -0.0986(15) 0.8184(10) 0.2092(10) 0.0376(19) Uiso 0.5 1 d D . P A 2
H34D H -0.046360 0.864671 0.158220 0.056 Uiso 0.5 1 calc R . P A 2
H34E H -0.147367 0.786623 0.186151 0.056 Uiso 0.5 1 calc R . P A 2
H34F H -0.164507 0.853733 0.238172 0.056 Uiso 0.5 1 calc R . P A 2
C35 C 0.1648(17) 0.8120(12) 0.9358(9) 0.126(2) Uani 1 1 d D . . . .
C36 C 0.2894(18) 0.7683(13) 0.9055(9) 0.126(2) Uani 1 1 d D . . . .
H36 H 0.373115 0.793655 0.888927 0.151 Uiso 1 1 calc R . . . .
C37 C 0.2697(18) 0.6819(13) 0.9037(9) 0.126(2) Uani 1 1 d D . . . .
H37 H 0.348978 0.646244 0.887367 0.151 Uiso 1 1 calc R . . . .
C38 C 0.1432(17) 0.6396(13) 0.9238(9) 0.126(2) Uani 1 1 d D . . . .
H38 H 0.136554 0.581718 0.919839 0.151 Uiso 1 1 calc R . . . .
C39 C 0.0405(18) 0.6931(12) 0.9479(9) 0.126(2) Uani 1 1 d D . . . .
H39 H -0.044369 0.669617 0.961609 0.151 Uiso 1 1 calc R . . . .
C40 C 0.0363(18) 0.7801(12) 0.9566(9) 0.126(2) Uani 1 1 d D . . . .
H40 H -0.044188 0.813404 0.974460 0.151 Uiso 1 1 calc R . . . .
C41 C 0.1653(18) 0.9058(12) 0.9445(9) 0.126(2) Uani 1 1 d D . . . .
H41A H 0.202860 0.888826 1.002370 0.189 Uiso 1 1 calc GR . . . .
H41B H 0.071688 0.940383 0.943512 0.189 Uiso 1 1 calc GR . . . .
H41C H 0.221768 0.948047 0.893258 0.189 Uiso 1 1 calc GR . . . .
C42 C 0.382(4) 0.438(2) 0.506(2) 0.170(6) Uiso 0.5 1 d . . P B -1
H42 H 0.305632 0.417468 0.497275 0.204 Uiso 0.5 1 calc R . P B -1
C43 C 0.409(3) 0.5353(19) 0.449(2) 0.170(6) Uiso 0.5 1 d DG . P B -1
H43 H 0.350450 0.579197 0.402222 0.204 Uiso 0.5 1 calc R . P B -1
C44 C 0.524(3) 0.5665(15) 0.4620(19) 0.170(6) Uiso 0.5 1 d DG . P B -1
C45 C 0.612(3) 0.5008(18) 0.532(2) 0.170(6) Uiso 0.5 1 d DG . P B -1
H45 H 0.689068 0.521737 0.540714 0.204 Uiso 0.5 1 calc R . P B -1
C46 C 0.585(4) 0.4039(17) 0.589(2) 0.170(6) Uiso 0.5 1 d G . P B -1
H46 H 0.644253 0.360008 0.635767 0.204 Uiso 0.5 1 calc R . P B -1
C47 C 0.470(4) 0.3727(16) 0.576(2) 0.170(6) Uiso 0.5 1 d G . P B -1
H47 H 0.452535 0.307872 0.614050 0.204 Uiso 0.5 1 calc R . P B -1
C48 C 0.553(4) 0.6756(18) 0.398(2) 0.170(6) Uiso 0.5 1 d D . P B -1
H48A H 0.579681 0.702815 0.434734 0.254 Uiso 0.5 1 calc GR . P B -1
H48B H 0.470229 0.715970 0.367288 0.254 Uiso 0.5 1 calc GR . P B -1
H48C H 0.627078 0.675041 0.351368 0.254 Uiso 0.5 1 calc GR . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb1 3.7066(8) 2_676 ?
Yb1 N1 2.524(5) . ?
Yb1 O1 2.115(4) . ?
Yb1 O2 2.118(4) . ?
Yb1 O3 2.366(4) . ?
Yb1 O4 2.217(4) 2_676 ?
Yb1 O4 2.251(4) . ?
C32Ab H32D 0.9600 . ?
C32Ab H32E 0.9600 . ?
C32Ab H32F 0.9600 . ?
C33Ab H33D 0.9600 . ?
C33Ab H33E 0.9600 . ?
C33Ab H33F 0.9600 . ?
C34Ab H34D 0.9600 . ?
C34Ab H34E 0.9600 . ?
C34Ab H34F 0.9600 . ?
N1 C1 1.481(8) . ?
N1 C11 1.488(7) . ?
N1 C26 1.483(7) . ?
O1 C5 1.343(7) . ?
O2 C20 1.345(7) . ?
O3 C2 1.428(7) . ?
O3 C3 1.451(7) . ?
O4 Yb1 2.217(4) 2_676 ?
O4 C4 1.416(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.520(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.424(8) . ?
C5 C10 1.407(8) . ?
C6 C7 1.388(8) . ?
C6 C12 1.536(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(9) . ?
C8 C9 1.382(9) . ?
C8 C16 1.537(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(8) . ?
C10 C11 1.482(8) . ?
C11 H11B 0.9700 . ?
C11 H11A 0.9700 . ?
C12 C13 1.543(10) . ?
C12 C14 1.537(9) . ?
C12 C15 1.537(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.529(10) . ?
C16 C18 1.520(10) . ?
C16 C19 1.530(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.413(8) . ?
C20 C25 1.411(8) . ?
C21 C22 1.396(9) . ?
C21 C27 1.540(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(9) . ?
C23 C24 1.394(9) . ?
C23 C31 1.541(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(8) . ?
C25 C26 1.502(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.531(9) . ?
C27 C29 1.527(9) . ?
C27 C30 1.536(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.556(17) . ?
C31 C33 1.527(17) . ?
C31 C34 1.495(17) . ?
C31 C32A 1.497(13) . ?
C31 C33A 1.524(13) . ?
C31 C34A 1.579(13) . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35 C36 1.400(15) . ?
C35 C40 1.383(15) . ?
C35 C41 1.500(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(15) . ?
C37 H37 0.9300 . ?
C37 C38 1.442(15) . ?
C38 H38 0.9300 . ?
C38 C39 1.290(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(15) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C48 1.561(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
N1 Yb1 Yb1 166.98(11) . 2_676 ?
O1 Yb1 Yb1 109.06(11) . 2_676 ?
O1 Yb1 N1 76.98(15) . . ?
O1 Yb1 O2 119.70(16) . . ?
O1 Yb1 O3 108.60(16) . . ?
O1 Yb1 O4 125.68(15) . . ?
O1 Yb1 O4 87.36(15) . 2_676 ?
O2 Yb1 Yb1 106.87(11) . 2_676 ?
O2 Yb1 N1 78.65(15) . . ?
O2 Yb1 O3 110.01(16) . . ?
O2 Yb1 O4 111.03(15) . . ?
O2 Yb1 O4 96.94(15) . 2_676 ?
O3 Yb1 Yb1 100.97(10) . 2_676 ?
H32Db C32Ab H32E 109.5 . . ?
H32Eb C32Ab H32F 109.5 . . ?
H32Db C32Ab H32F 109.5 . . ?
H33Db C33Ab H33E 109.5 . . ?
H33Eb C33Ab H33F 109.5 . . ?
H33Db C33Ab H33F 109.5 . . ?
O3 Yb1 N1 66.01(15) . . ?
O4 Yb1 Yb1 34.22(9) 2_676 2_676 ?
O4 Yb1 Yb1 33.64(10) . 2_676 ?
O4 Yb1 N1 158.46(15) 2_676 . ?
O4 Yb1 N1 133.51(15) . . ?
O4 Yb1 O3 68.10(14) . . ?
O4 Yb1 O3 134.18(14) 2_676 . ?
O4 Yb1 O4 67.86(16) 2_676 . ?
H34Db C34Ab H34E 109.5 . . ?
H34Eb C34Ab H34F 109.5 . . ?
H34Db C34Ab H34F 109.5 . . ?
C33Ab C31 C23 111.4(8) . . ?
C32Ab C31 C23 114.0(8) . . ?
C32Ab C31 C33A 112.2(9) . . ?
C32Ab C31 C34A 106.1(9) . . ?
C33Ab C31 C34A 106.2(9) . . ?
H32Aa C32A H32B 109.5 . . ?
H32Aa C32A H32C 109.5 . . ?
H32Ba C32A H32C 109.5 . . ?
H33Aa C33A H33B 109.5 . . ?
H33Aa C33A H33C 109.5 . . ?
H33Ba C33A H33C 109.5 . . ?
H34Aa C34A H34B 109.5 . . ?
H34Ba C34A H34C 109.5 . . ?
H34Aa C34A H34C 109.5 . . ?
C1 N1 Yb1 109.4(3) . . ?
C1 N1 C11 110.0(5) . . ?
C1 N1 C26 109.1(5) . . ?
C11 N1 Yb1 109.4(3) . . ?
C26 N1 Yb1 108.2(3) . . ?
C26 N1 C11 110.6(4) . . ?
C5 O1 Yb1 140.7(4) . . ?
C20 O2 Yb1 138.5(4) . . ?
C2 O3 Yb1 126.3(3) . . ?
C2 O3 C3 114.6(4) . . ?
C3 O3 Yb1 118.9(3) . . ?
Yb1 O4 Yb1 112.14(16) 2_676 . ?
C4 O4 Yb1 118.7(3) . . ?
C4 O4 Yb1 128.4(3) . 2_676 ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.4(5) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
O3 C2 C1 106.2(5) . . ?
O3 C2 H2A 110.5 . . ?
O3 C2 H2B 110.5 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
O3 C3 H3A 110.8 . . ?
O3 C3 H3B 110.8 . . ?
O3 C3 C4 105.0(5) . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
O4 C4 C3 109.1(5) . . ?
O4 C4 H4A 109.9 . . ?
O4 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O1 C5 C6 122.4(5) . . ?
O1 C5 C10 119.2(5) . . ?
C10 C5 C6 118.5(5) . . ?
C5 C6 C12 120.9(5) . . ?
C7 C6 C5 117.7(6) . . ?
C7 C6 C12 121.3(5) . . ?
C6 C7 H7 117.7 . . ?
C6 C7 C8 124.7(6) . . ?
C8 C7 H7 117.7 . . ?
C7 C8 C16 120.2(6) . . ?
C9 C8 C7 116.5(6) . . ?
C9 C8 C16 123.2(6) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.7(6) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 C11 119.2(5) . . ?
C9 C10 C5 120.8(6) . . ?
C9 C10 C11 120.0(5) . . ?
N1 C11 H11B 108.6 . . ?
N1 C11 H11A 108.6 . . ?
C10 C11 N1 114.6(5) . . ?
C10 C11 H11B 108.6 . . ?
C10 C11 H11A 108.6 . . ?
H11B C11 H11A 107.6 . . ?
C6 C12 C13 108.1(5) . . ?
C6 C12 C14 112.5(5) . . ?
C6 C12 C15 111.3(5) . . ?
C14 C12 C13 108.0(5) . . ?
C15 C12 C13 109.9(6) . . ?
C15 C12 C14 107.1(5) . . ?
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 . . ?
C17 C16 C8 109.7(6) . . ?
C17 C16 C19 108.0(7) . . ?
C18 C16 C8 110.6(6) . . ?
C18 C16 C17 108.4(6) . . ?
C18 C16 C19 108.4(7) . . ?
C19 C16 C8 111.6(6) . . ?
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 . . ?
O2 C20 C21 123.4(5) . . ?
O2 C20 C25 118.3(5) . . ?
C25 C20 C21 118.3(5) . . ?
C20 C21 C27 121.3(5) . . ?
C22 C21 C20 117.7(6) . . ?
C22 C21 C27 121.0(6) . . ?
C21 C22 H22 117.7 . . ?
C23 C22 C21 124.6(6) . . ?
C23 C22 H22 117.7 . . ?
C22 C23 C24 116.5(5) . . ?
C22 C23 C31 121.5(6) . . ?
C24 C23 C31 122.0(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C26 119.0(5) . . ?
C24 C25 C20 121.3(6) . . ?
C24 C25 C26 119.7(6) . . ?
N1 C26 C25 114.1(5) . . ?
N1 C26 H26A 108.7 . . ?
N1 C26 H26B 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C21 113.0(6) . . ?
C28 C27 C30 107.6(6) . . ?
C29 C27 C21 109.9(6) . . ?
C29 C27 C28 106.8(6) . . ?
C29 C27 C30 110.3(7) . . ?
C30 C27 C21 109.2(6) . . ?
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 . . ?
C23 C31 C32 108.1(12) . . ?
C23 C31 C34A 106.2(7) . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
C31 C34A H34A 109.5 . . ?
C31 C32Ab H32D 109.5 . . ?
C31 C32Ab H32E 109.5 . . ?
C31 C32Ab H32F 109.5 . . ?
C31 C34A H34B 109.5 . . ?
C31 C34A H34C 109.5 . . ?
C36 C35 C41 118.2(16) . . ?
C40 C35 C36 127.1(17) . . ?
C40 C35 C41 114.6(15) . . ?
C35 C36 H36 125.0 . . ?
C37 C36 C35 110.1(17) . . ?
C37 C36 H36 125.0 . . ?
C36 C37 H37 115.6 . . ?
C36 C37 C38 128.8(18) . . ?
C38 C37 H37 115.6 . . ?
C37 C38 H38 124.6 . . ?
C39 C38 C37 110.8(19) . . ?
C39 C38 H38 124.6 . . ?
C38 C39 H39 114.8 . . ?
C38 C39 C40 130(2) . . ?
C40 C39 H39 114.8 . . ?
C35 C40 C39 112.8(17) . . ?
C35 C40 H40 123.6 . . ?
C39 C40 H40 123.6 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C47 120.0 . . ?
C47 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C48 119.5(8) . . ?
C45 C44 C48 120.5(8) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C31 C33Ab H33D 109.5 . . ?
C31 C33Ab H33E 109.5 . . ?
C31 C33Ab H33F 109.5 . . ?
C31 C34Ab H34D 109.5 . . ?
C31 C34Ab H34E 109.5 . . ?
C31 C34Ab H34F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b171011fhly21_0m
_database_code_depnum_ccdc_archive 'CCDC 1852421'
loop_
_audit_author_name
_audit_author_address
'Linyan Hua'
;Soochow University
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H104 N2 O8 Y2, 3(C7 H8)'
_chemical_formula_sum            'C89 H128 N2 O8 Y2'
_chemical_formula_weight         1531.75
_chemical_melting_point          ?
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8400(16)
_cell_length_b                   15.103(3)
_cell_length_c                   15.585(3)
_cell_angle_alpha                65.375(5)
_cell_angle_beta                 80.978(5)
_cell_angle_gamma                77.304(5)
_cell_volume                     2048.4(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.7994
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6909
_reflns_number_total             8384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+2.9915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_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
 C48-C44
 1.51 with sigma of 0.02
 C44-C48
 1.7 with sigma of 0.02
 C48-C43 \\sim C48-C45
 with sigma of 0.02
3. Restrained planarity
 C42, C43, C44, C45, C46, C47, C48
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C42) = Uiso(C43) = Uiso(C44) = Uiso(C45) = Uiso(C46) = Uiso(C47) =
Uiso(C48)
5. Others
 Fixed Sof: C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) C45(0.5) H45(0.5)
 C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H,HA), C2(HB,HC), C3(HD,HE), C4(HF,HG), C11(HJ,HK), C26(H5AA,H6AA)
6.b Aromatic/amide H refined with riding coordinates:
 C7(HH), C9(HI), C22(H3AA), C24(H4AA), C36(H5CA), C37(H6CA), C38(H7CA),
 C39(H8CA), C40(H9CA), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47)
6.c Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C47)
6.d Idealised Me refined as rotating group:
 C13(HL,HM,HN), C14(HO,HP,HQ), C15(HR,HS,HT), C17(HU,HV,HW), C18(HX,HY,HZ),
 C19(H0AA,H1AA,H2AA), C28(H7AA,H8AA,H9AA), C29(H0BA,H1BA,H2BA), C30(H3BA,H4BA,
 H5BA), C32(H6BA,H7BA,H8BA), C33(H9BA,H0CA,H1CA), C34(H2CA,H3CA,H4CA), C41(H0DA,
 H1DA,H2DA), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Y1 Y 0.61531(3) 0.09260(2) 0.47632(2) 0.01391(10) Uani 1 1 d . . . . .
N1 N 0.8024(3) 0.20322(18) 0.41351(18) 0.0155(5) Uani 1 1 d . . . . .
O1 O 0.7126(2) 0.05774(16) 0.60267(16) 0.0196(5) Uani 1 1 d . . . . .
O2 O 0.4999(2) 0.23779(16) 0.40821(16) 0.0208(5) Uani 1 1 d . . . . .
O3 O 0.7877(2) 0.05597(16) 0.36451(16) 0.0200(5) Uani 1 1 d . . . . .
O4 O 0.5894(2) -0.04361(15) 0.45566(16) 0.0170(5) Uani 1 1 d . . . . .
C1 C 0.8568(3) 0.2102(2) 0.3179(2) 0.0179(7) Uani 1 1 d . . . . .
H H 0.938840 0.244087 0.298143 0.021 Uiso 1 1 calc R . . . .
HA H 0.784344 0.250690 0.273013 0.021 Uiso 1 1 calc R . . . .
C2 C 0.8987(3) 0.1104(2) 0.3131(2) 0.0188(7) Uani 1 1 d . . . . .
HB H 0.909999 0.117249 0.246509 0.023 Uiso 1 1 calc R . . . .
HC H 0.988153 0.076081 0.342412 0.023 Uiso 1 1 calc R . . . .
C3 C 0.7764(3) -0.0218(2) 0.3361(2) 0.0193(7) Uani 1 1 d . . . . .
HD H 0.869905 -0.053368 0.319105 0.023 Uiso 1 1 calc R . . . .
HE H 0.719240 0.004840 0.280945 0.023 Uiso 1 1 calc R . . . .
C4 C 0.7068(3) -0.0947(2) 0.4209(2) 0.0193(7) Uani 1 1 d . . . . .
HF H 0.677556 -0.142926 0.402913 0.023 Uiso 1 1 calc R . . . .
HG H 0.773382 -0.131435 0.470750 0.023 Uiso 1 1 calc R . . . .
C5 C 0.7838(3) 0.1009(2) 0.6371(2) 0.0176(7) Uani 1 1 d . . . . .
C6 C 0.7647(3) 0.0910(2) 0.7326(2) 0.0177(7) Uani 1 1 d . . . . .
C7 C 0.8392(3) 0.1439(2) 0.7583(2) 0.0189(7) Uani 1 1 d . . . . .
HH H 0.827207 0.137416 0.822176 0.023 Uiso 1 1 calc R . . . .
C8 C 0.9302(3) 0.2057(2) 0.6962(2) 0.0187(7) Uani 1 1 d . . . . .
C9 C 0.9498(3) 0.2111(2) 0.6044(2) 0.0176(7) Uani 1 1 d . . . . .
HI H 1.011367 0.252117 0.560289 0.021 Uiso 1 1 calc R . . . .
C10 C 0.8818(3) 0.1581(2) 0.5751(2) 0.0165(6) Uani 1 1 d . . . . .
C11 C 0.9184(3) 0.1570(2) 0.4783(2) 0.0177(7) Uani 1 1 d . . . . .
HJ H 0.998380 0.192143 0.448496 0.021 Uiso 1 1 calc R . . . .
HK H 0.949180 0.087602 0.485226 0.021 Uiso 1 1 calc R . . . .
C12 C 0.6655(4) 0.0257(2) 0.8051(2) 0.0215(7) Uani 1 1 d . . . . .
C13 C 0.5151(4) 0.0699(3) 0.7770(3) 0.0334(9) Uani 1 1 d . . . . .
HL H 0.507281 0.072930 0.713918 0.050 Uiso 1 1 calc GR . . . .
HM H 0.490850 0.136712 0.776277 0.050 Uiso 1 1 calc GR . . . .
HN H 0.451218 0.028306 0.822951 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.7034(4) -0.0789(3) 0.8077(3) 0.0320(9) Uani 1 1 d . . . . .
HO H 0.695389 -0.076862 0.745033 0.048 Uiso 1 1 calc GR . . . .
HP H 0.639543 -0.120152 0.854183 0.048 Uiso 1 1 calc GR . . . .
HQ H 0.799512 -0.106818 0.825697 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.6718(4) 0.0179(3) 0.9058(2) 0.0270(8) Uani 1 1 d . . . . .
HR H 0.607977 -0.025496 0.949287 0.041 Uiso 1 1 calc GR . . . .
HS H 0.644103 0.083742 0.907085 0.041 Uiso 1 1 calc GR . . . .
HT H 0.767274 -0.009617 0.925232 0.041 Uiso 1 1 calc GR . . . .
C16 C 1.0091(3) 0.2598(2) 0.7323(2) 0.0211(7) Uani 1 1 d . . . . .
C17 C 1.1170(4) 0.1830(3) 0.7992(3) 0.0288(8) Uani 1 1 d . . . . .
HU H 1.165258 0.216074 0.824588 0.043 Uiso 1 1 calc GR . . . .
HV H 1.185117 0.149859 0.764290 0.043 Uiso 1 1 calc GR . . . .
HW H 1.069441 0.133929 0.851429 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.9069(4) 0.3140(3) 0.7866(3) 0.0273(8) Uani 1 1 d . . . . .
HX H 0.958230 0.347534 0.809570 0.041 Uiso 1 1 calc GR . . . .
HY H 0.859792 0.266252 0.840445 0.041 Uiso 1 1 calc GR . . . .
HZ H 0.837313 0.362925 0.744427 0.041 Uiso 1 1 calc GR . . . .
C19 C 1.0855(4) 0.3344(3) 0.6511(3) 0.0356(9) Uani 1 1 d . . . . .
H0AA H 1.018527 0.381850 0.605948 0.053 Uiso 1 1 calc GR . . . .
H1AA H 1.156527 0.299668 0.619070 0.053 Uiso 1 1 calc GR . . . .
H2AA H 1.130488 0.369597 0.676052 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.5181(3) 0.3267(2) 0.3421(2) 0.0182(7) Uani 1 1 d . . . . .
C21 C 0.4179(3) 0.3869(2) 0.2756(2) 0.0175(7) Uani 1 1 d . . . . .
C22 C 0.4490(3) 0.4760(2) 0.2059(2) 0.0179(7) Uani 1 1 d . . . . .
H3AA H 0.383033 0.515272 0.160307 0.021 Uiso 1 1 calc R . . . .
C23 C 0.5731(3) 0.5106(2) 0.1996(2) 0.0186(7) Uani 1 1 d . . . . .
C24 C 0.6660(3) 0.4525(2) 0.2680(2) 0.0187(7) Uani 1 1 d . . . . .
H4AA H 0.749531 0.474789 0.266961 0.022 Uiso 1 1 calc R . . . .
C25 C 0.6403(3) 0.3623(2) 0.3383(2) 0.0182(7) Uani 1 1 d . . . . .
C26 C 0.7433(3) 0.3033(2) 0.4120(2) 0.0177(7) Uani 1 1 d . . . . .
H5AA H 0.820680 0.340187 0.400046 0.021 Uiso 1 1 calc R . . . .
H6AA H 0.696633 0.296313 0.474993 0.021 Uiso 1 1 calc R . . . .
C27 C 0.2755(3) 0.3573(2) 0.2835(2) 0.0195(7) Uani 1 1 d . . . . .
C28 C 0.2922(4) 0.2546(2) 0.2812(3) 0.0262(8) Uani 1 1 d . . . . .
H7AA H 0.348994 0.253873 0.223833 0.039 Uiso 1 1 calc GR . . . .
H8AA H 0.199908 0.240086 0.281117 0.039 Uiso 1 1 calc GR . . . .
H9AA H 0.338188 0.204563 0.337070 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.1846(4) 0.4297(2) 0.2029(3) 0.0242(7) Uani 1 1 d . . . . .
H0BA H 0.170156 0.496132 0.202588 0.036 Uiso 1 1 calc GR . . . .
H1BA H 0.094148 0.408639 0.212274 0.036 Uiso 1 1 calc GR . . . .
H2BA H 0.231554 0.430625 0.142287 0.036 Uiso 1 1 calc GR . . . .
C30 C 0.1971(4) 0.3570(3) 0.3773(3) 0.0248(8) Uani 1 1 d . . . . .
H3BA H 0.253061 0.311251 0.430162 0.037 Uiso 1 1 calc GR . . . .
H4BA H 0.107071 0.335801 0.385041 0.037 Uiso 1 1 calc GR . . . .
H5BA H 0.181247 0.423768 0.376324 0.037 Uiso 1 1 calc GR . . . .
C31 C 0.6003(4) 0.6090(2) 0.1199(2) 0.0223(7) Uani 1 1 d . . . . .
C32 C 0.6097(4) 0.6011(3) 0.0242(2) 0.0298(8) Uani 1 1 d . . . . .
H6BA H 0.686041 0.547816 0.022189 0.045 Uiso 1 1 calc GR . . . .
H7BA H 0.627547 0.663760 -0.026763 0.045 Uiso 1 1 calc GR . . . .
H8BA H 0.521443 0.586614 0.015868 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.4799(4) 0.6927(3) 0.1218(3) 0.0340(9) Uani 1 1 d . . . . .
H9BA H 0.392778 0.679234 0.110518 0.051 Uiso 1 1 calc GR . . . .
H0CA H 0.499916 0.755583 0.072395 0.051 Uiso 1 1 calc GR . . . .
H1CA H 0.470212 0.696475 0.183809 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.7363(4) 0.6360(3) 0.1293(3) 0.0370(10) Uani 1 1 d . . . . .
H2CA H 0.731694 0.641748 0.190082 0.055 Uiso 1 1 calc GR . . . .
H3CA H 0.749840 0.699242 0.077584 0.055 Uiso 1 1 calc GR . . . .
H4CA H 0.814667 0.584361 0.126227 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.8776(4) 0.2853(3) 0.0651(2) 0.0298(8) Uani 1 1 d . . . . .
C36 C 0.7384(4) 0.2802(3) 0.0953(3) 0.0349(9) Uani 1 1 d . . . . .
H5CA H 0.681311 0.331721 0.110976 0.042 Uiso 1 1 calc R . . . .
C37 C 0.6816(4) 0.2008(3) 0.1030(3) 0.0415(11) Uani 1 1 d . . . . .
H6CA H 0.585990 0.198170 0.123879 0.050 Uiso 1 1 calc R . . . .
C38 C 0.7633(5) 0.1253(3) 0.0804(3) 0.0410(10) Uani 1 1 d . . . . .
H7CA H 0.724282 0.070756 0.085927 0.049 Uiso 1 1 calc R . . . .
C39 C 0.9019(5) 0.1298(3) 0.0498(3) 0.0403(10) Uani 1 1 d . . . . .
H8CA H 0.958566 0.078535 0.033581 0.048 Uiso 1 1 calc R . . . .
C40 C 0.9584(4) 0.2093(3) 0.0426(3) 0.0326(9) Uani 1 1 d . . . . .
H9CA H 1.054160 0.211656 0.021951 0.039 Uiso 1 1 calc R . . . .
C41 C 0.9399(5) 0.3711(3) 0.0573(3) 0.0394(10) Uani 1 1 d . . . . .
H0DA H 0.931822 0.422640 -0.006838 0.059 Uiso 1 1 calc GR . . . .
H1DA H 1.038620 0.348645 0.070376 0.059 Uiso 1 1 calc GR . . . .
H2DA H 0.889780 0.397809 0.103170 0.059 Uiso 1 1 calc GR . . . .
C42 C 0.3661(12) 0.4965(8) 0.4779(9) 0.119(2) Uiso 0.5 1 d . . P A -1
H42 H 0.283770 0.474723 0.475480 0.142 Uiso 0.5 1 calc R . P A -1
C43 C 0.3913(11) 0.5897(7) 0.4150(7) 0.119(2) Uiso 0.5 1 d DG . P A -1
H43 H 0.326228 0.631683 0.369642 0.142 Uiso 0.5 1 calc R . P A -1
C44 C 0.5118(12) 0.6215(6) 0.4185(7) 0.119(2) Uiso 0.5 1 d DG . P A -1
C45 C 0.6071(11) 0.5601(8) 0.4849(8) 0.119(2) Uiso 0.5 1 d DG . P A -1
H45 H 0.689427 0.581815 0.487350 0.142 Uiso 0.5 1 calc R . P A -1
C46 C 0.5819(13) 0.4668(8) 0.5478(8) 0.119(2) Uiso 0.5 1 d G . P A -1
H46 H 0.646971 0.424854 0.593190 0.142 Uiso 0.5 1 calc R . P A -1
C47 C 0.4614(15) 0.4350(7) 0.5443(9) 0.119(2) Uiso 0.5 1 d G . P A -1
H47 H 0.444144 0.371307 0.587256 0.142 Uiso 0.5 1 calc R . P A -1
C48 C 0.5375(15) 0.7188(9) 0.3533(9) 0.119(2) Uiso 0.5 1 d D . P A -1
H48A H 0.607701 0.712794 0.303043 0.178 Uiso 0.5 1 calc GR . P A -1
H48B H 0.571782 0.750445 0.387302 0.178 Uiso 0.5 1 calc GR . P A -1
H48C H 0.450513 0.759134 0.325327 0.178 Uiso 0.5 1 calc GR . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.7499(8) 2_656 ?
Y1 N1 2.562(3) . ?
Y1 O1 2.139(2) . ?
Y1 O2 2.137(2) . ?
Y1 O3 2.384(2) . ?
Y1 O4 2.250(2) 2_656 ?
Y1 O4 2.282(2) . ?
N1 C1 1.470(4) . ?
N1 C11 1.495(4) . ?
N1 C26 1.487(4) . ?
O1 C5 1.346(4) . ?
O2 C20 1.338(4) . ?
O3 C2 1.443(4) . ?
O3 C3 1.447(4) . ?
O4 Y1 2.250(2) 2_656 ?
O4 C4 1.409(4) . ?
C1 H 0.9900 . ?
C1 HA 0.9900 . ?
C1 C2 1.502(4) . ?
C2 HB 0.9900 . ?
C2 HC 0.9900 . ?
C3 HD 0.9900 . ?
C3 HE 0.9900 . ?
C3 C4 1.505(4) . ?
C4 HF 0.9900 . ?
C4 HG 0.9900 . ?
C5 C6 1.419(5) . ?
C5 C10 1.410(4) . ?
C6 C7 1.397(4) . ?
C6 C12 1.533(4) . ?
C7 HH 0.9500 . ?
C7 C8 1.397(5) . ?
C8 C9 1.382(5) . ?
C8 C16 1.545(4) . ?
C9 HI 0.9500 . ?
C9 C10 1.390(4) . ?
C10 C11 1.501(4) . ?
C11 HJ 0.9900 . ?
C11 HK 0.9900 . ?
C12 C13 1.534(5) . ?
C12 C14 1.526(5) . ?
C12 C15 1.533(5) . ?
C13 HL 0.9800 . ?
C13 HM 0.9800 . ?
C13 HN 0.9800 . ?
C14 HO 0.9800 . ?
C14 HP 0.9800 . ?
C14 HQ 0.9800 . ?
C15 HR 0.9800 . ?
C15 HS 0.9800 . ?
C15 HT 0.9800 . ?
C16 C17 1.536(5) . ?
C16 C18 1.532(5) . ?
C16 C19 1.523(5) . ?
C17 HU 0.9800 . ?
C17 HV 0.9800 . ?
C17 HW 0.9800 . ?
C18 HX 0.9800 . ?
C18 HY 0.9800 . ?
C18 HZ 0.9800 . ?
C19 H0AA 0.9800 . ?
C19 H1AA 0.9800 . ?
C19 H2AA 0.9800 . ?
C20 C21 1.419(4) . ?
C20 C25 1.404(4) . ?
C21 C22 1.394(4) . ?
C21 C27 1.535(4) . ?
C22 H3AA 0.9500 . ?
C22 C23 1.405(5) . ?
C23 C24 1.383(5) . ?
C23 C31 1.534(4) . ?
C24 H4AA 0.9500 . ?
C24 C25 1.394(4) . ?
C25 C26 1.501(4) . ?
C26 H5AA 0.9900 . ?
C26 H6AA 0.9900 . ?
C27 C28 1.538(4) . ?
C27 C29 1.533(4) . ?
C27 C30 1.541(5) . ?
C28 H7AA 0.9800 . ?
C28 H8AA 0.9800 . ?
C28 H9AA 0.9800 . ?
C29 H0BA 0.9800 . ?
C29 H1BA 0.9800 . ?
C29 H2BA 0.9800 . ?
C30 H3BA 0.9800 . ?
C30 H4BA 0.9800 . ?
C30 H5BA 0.9800 . ?
C31 C32 1.533(5) . ?
C31 C33 1.537(5) . ?
C31 C34 1.526(5) . ?
C32 H6BA 0.9800 . ?
C32 H7BA 0.9800 . ?
C32 H8BA 0.9800 . ?
C33 H9BA 0.9800 . ?
C33 H0CA 0.9800 . ?
C33 H1CA 0.9800 . ?
C34 H2CA 0.9800 . ?
C34 H3CA 0.9800 . ?
C34 H4CA 0.9800 . ?
C35 C36 1.384(5) . ?
C35 C40 1.386(5) . ?
C35 C41 1.504(5) . ?
C36 H5CA 0.9500 . ?
C36 C37 1.386(6) . ?
C37 H6CA 0.9500 . ?
C37 C38 1.384(6) . ?
C38 H7CA 0.9500 . ?
C38 C39 1.379(6) . ?
C39 H8CA 0.9500 . ?
C39 C40 1.388(6) . ?
C40 H9CA 0.9500 . ?
C41 H0DA 0.9800 . ?
C41 H1DA 0.9800 . ?
C41 H2DA 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C48 1.448(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 Y1 166.02(6) . 2_656 ?
O1 Y1 Y1 109.06(6) . 2_656 ?
O1 Y1 N1 78.41(8) . . ?
O1 Y1 O3 108.73(8) . . ?
O1 Y1 O4 98.08(8) . 2_656 ?
O1 Y1 O4 113.45(8) . . ?
O2 Y1 Y1 108.77(6) . 2_656 ?
O2 Y1 N1 76.07(8) . . ?
O2 Y1 O1 119.00(9) . . ?
O2 Y1 O3 108.93(8) . . ?
O2 Y1 O4 87.67(8) . 2_656 ?
O2 Y1 O4 124.66(8) . . ?
O3 Y1 Y1 100.82(5) . 2_656 ?
O3 Y1 N1 65.29(8) . . ?
O4 Y1 Y1 34.44(5) 2_656 2_656 ?
O4 Y1 Y1 33.88(5) . 2_656 ?
O4 Y1 N1 132.57(8) . . ?
O4 Y1 N1 158.62(8) 2_656 . ?
O4 Y1 O3 67.50(7) . . ?
O4 Y1 O3 134.53(8) 2_656 . ?
O4 Y1 O4 68.33(9) 2_656 . ?
C1 N1 Y1 109.66(18) . . ?
C1 N1 C11 109.4(2) . . ?
C1 N1 C26 110.3(2) . . ?
C11 N1 Y1 108.07(17) . . ?
C26 N1 Y1 110.35(18) . . ?
C26 N1 C11 109.1(2) . . ?
C5 O1 Y1 138.38(19) . . ?
C20 O2 Y1 140.4(2) . . ?
C2 O3 Y1 126.44(18) . . ?
C2 O3 C3 114.2(2) . . ?
C3 O3 Y1 119.05(18) . . ?
Y1 O4 Y1 111.67(9) 2_656 . ?
C4 O4 Y1 118.20(18) . . ?
C4 O4 Y1 128.86(18) . 2_656 ?
N1 C1 H 109.2 . . ?
N1 C1 HA 109.2 . . ?
N1 C1 C2 112.2(3) . . ?
H C1 HA 107.9 . . ?
C2 C1 H 109.2 . . ?
C2 C1 HA 109.2 . . ?
O3 C2 C1 106.2(2) . . ?
O3 C2 HB 110.5 . . ?
O3 C2 HC 110.5 . . ?
C1 C2 HB 110.5 . . ?
C1 C2 HC 110.5 . . ?
HB C2 HC 108.7 . . ?
O3 C3 HD 110.7 . . ?
O3 C3 HE 110.7 . . ?
O3 C3 C4 105.1(3) . . ?
HD C3 HE 108.8 . . ?
C4 C3 HD 110.7 . . ?
C4 C3 HE 110.7 . . ?
O4 C4 C3 109.3(2) . . ?
O4 C4 HF 109.8 . . ?
O4 C4 HG 109.8 . . ?
C3 C4 HF 109.8 . . ?
C3 C4 HG 109.8 . . ?
HF C4 HG 108.3 . . ?
O1 C5 C6 122.9(3) . . ?
O1 C5 C10 118.3(3) . . ?
C10 C5 C6 118.8(3) . . ?
C5 C6 C12 121.7(3) . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 C12 121.0(3) . . ?
C6 C7 HH 117.8 . . ?
C6 C7 C8 124.3(3) . . ?
C8 C7 HH 117.8 . . ?
C7 C8 C16 120.1(3) . . ?
C9 C8 C7 116.8(3) . . ?
C9 C8 C16 123.0(3) . . ?
C8 C9 HI 119.2 . . ?
C8 C9 C10 121.7(3) . . ?
C10 C9 HI 119.2 . . ?
C5 C10 C11 119.3(3) . . ?
C9 C10 C5 120.8(3) . . ?
C9 C10 C11 119.9(3) . . ?
N1 C11 C10 114.9(3) . . ?
N1 C11 HJ 108.5 . . ?
N1 C11 HK 108.5 . . ?
C10 C11 HJ 108.5 . . ?
C10 C11 HK 108.5 . . ?
HJ C11 HK 107.5 . . ?
C6 C12 C13 109.1(3) . . ?
C6 C12 C15 112.8(3) . . ?
C14 C12 C6 109.9(3) . . ?
C14 C12 C13 109.8(3) . . ?
C14 C12 C15 107.4(3) . . ?
C15 C12 C13 107.8(3) . . ?
C12 C13 HL 109.5 . . ?
C12 C13 HM 109.5 . . ?
C12 C13 HN 109.5 . . ?
HL C13 HM 109.5 . . ?
HL C13 HN 109.5 . . ?
HM C13 HN 109.5 . . ?
C12 C14 HO 109.5 . . ?
C12 C14 HP 109.5 . . ?
C12 C14 HQ 109.5 . . ?
HO C14 HP 109.5 . . ?
HO C14 HQ 109.5 . . ?
HP C14 HQ 109.5 . . ?
C12 C15 HR 109.5 . . ?
C12 C15 HS 109.5 . . ?
C12 C15 HT 109.5 . . ?
HR C15 HS 109.5 . . ?
HR C15 HT 109.5 . . ?
HS C15 HT 109.5 . . ?
C17 C16 C8 108.7(3) . . ?
C18 C16 C8 110.2(3) . . ?
C18 C16 C17 109.0(3) . . ?
C19 C16 C8 111.6(3) . . ?
C19 C16 C17 108.5(3) . . ?
C19 C16 C18 108.8(3) . . ?
C16 C17 HU 109.5 . . ?
C16 C17 HV 109.5 . . ?
C16 C17 HW 109.5 . . ?
HU C17 HV 109.5 . . ?
HU C17 HW 109.5 . . ?
HV C17 HW 109.5 . . ?
C16 C18 HX 109.5 . . ?
C16 C18 HY 109.5 . . ?
C16 C18 HZ 109.5 . . ?
HX C18 HY 109.5 . . ?
HX C18 HZ 109.5 . . ?
HY C18 HZ 109.5 . . ?
C16 C19 H0AA 109.5 . . ?
C16 C19 H1AA 109.5 . . ?
C16 C19 H2AA 109.5 . . ?
H0AA C19 H1AA 109.5 . . ?
H0AA C19 H2AA 109.5 . . ?
H1AA C19 H2AA 109.5 . . ?
O2 C20 C21 122.4(3) . . ?
O2 C20 C25 119.1(3) . . ?
C25 C20 C21 118.5(3) . . ?
C20 C21 C27 120.7(3) . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 C27 120.7(3) . . ?
C21 C22 H3AA 118.3 . . ?
C21 C22 C23 123.3(3) . . ?
C23 C22 H3AA 118.3 . . ?
C22 C23 C31 120.1(3) . . ?
C24 C23 C22 116.9(3) . . ?
C24 C23 C31 123.0(3) . . ?
C23 C24 H4AA 119.1 . . ?
C23 C24 C25 121.8(3) . . ?
C25 C24 H4AA 119.1 . . ?
C20 C25 C26 119.7(3) . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 C26 119.5(3) . . ?
N1 C26 C25 113.5(3) . . ?
N1 C26 H5AA 108.9 . . ?
N1 C26 H6AA 108.9 . . ?
C25 C26 H5AA 108.9 . . ?
C25 C26 H6AA 108.9 . . ?
H5AA C26 H6AA 107.7 . . ?
C21 C27 C28 111.3(3) . . ?
C21 C27 C30 108.0(3) . . ?
C28 C27 C30 110.0(3) . . ?
C29 C27 C21 112.7(3) . . ?
C29 C27 C28 106.9(3) . . ?
C29 C27 C30 107.7(3) . . ?
C27 C28 H7AA 109.5 . . ?
C27 C28 H8AA 109.5 . . ?
C27 C28 H9AA 109.5 . . ?
H7AA C28 H8AA 109.5 . . ?
H7AA C28 H9AA 109.5 . . ?
H8AA C28 H9AA 109.5 . . ?
C27 C29 H0BA 109.5 . . ?
C27 C29 H1BA 109.5 . . ?
C27 C29 H2BA 109.5 . . ?
H0BA C29 H1BA 109.5 . . ?
H0BA C29 H2BA 109.5 . . ?
H1BA C29 H2BA 109.5 . . ?
C27 C30 H3BA 109.5 . . ?
C27 C30 H4BA 109.5 . . ?
C27 C30 H5BA 109.5 . . ?
H3BA C30 H4BA 109.5 . . ?
H3BA C30 H5BA 109.5 . . ?
H4BA C30 H5BA 109.5 . . ?
C23 C31 C33 110.0(3) . . ?
C32 C31 C23 109.4(3) . . ?
C32 C31 C33 108.7(3) . . ?
C34 C31 C23 111.8(3) . . ?
C34 C31 C32 108.5(3) . . ?
C34 C31 C33 108.4(3) . . ?
C31 C32 H6BA 109.5 . . ?
C31 C32 H7BA 109.5 . . ?
C31 C32 H8BA 109.5 . . ?
H6BA C32 H7BA 109.5 . . ?
H6BA C32 H8BA 109.5 . . ?
H7BA C32 H8BA 109.5 . . ?
C31 C33 H9BA 109.5 . . ?
C31 C33 H0CA 109.5 . . ?
C31 C33 H1CA 109.5 . . ?
H9BA C33 H0CA 109.5 . . ?
H9BA C33 H1CA 109.5 . . ?
H0CA C33 H1CA 109.5 . . ?
C31 C34 H2CA 109.5 . . ?
C31 C34 H3CA 109.5 . . ?
C31 C34 H4CA 109.5 . . ?
H2CA C34 H3CA 109.5 . . ?
H2CA C34 H4CA 109.5 . . ?
H3CA C34 H4CA 109.5 . . ?
C36 C35 C40 118.5(4) . . ?
C36 C35 C41 120.8(4) . . ?
C40 C35 C41 120.7(4) . . ?
C35 C36 H5CA 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C37 C36 H5CA 119.7 . . ?
C36 C37 H6CA 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H6CA 119.8 . . ?
C37 C38 H7CA 120.3 . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H7CA 120.3 . . ?
C38 C39 H8CA 120.1 . . ?
C38 C39 C40 119.9(4) . . ?
C40 C39 H8CA 120.1 . . ?
C35 C40 C39 121.1(4) . . ?
C35 C40 H9CA 119.4 . . ?
C39 C40 H9CA 119.4 . . ?
C35 C41 H0DA 109.5 . . ?
C35 C41 H1DA 109.5 . . ?
C35 C41 H2DA 109.5 . . ?
H0DA C41 H1DA 109.5 . . ?
H0DA C41 H2DA 109.5 . . ?
H1DA C41 H2DA 109.5 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C47 120.0 . . ?
C47 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C48 119.9(7) . . ?
C45 C44 C48 120.1(7) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b191117b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1976684'
loop_
_audit_author_name
_audit_author_address
YK
;Soochow University
China
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H134 N2 O12 Sm2 Zn, 4[C4H8O]'
_chemical_formula_sum            'C154 H262 N2 O28 Sm2 Zn'
_chemical_formula_weight         2955.71
_chemical_melting_point          ?
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4179(6)
_cell_length_b                   19.0726(8)
_cell_length_c                   19.8412(8)
_cell_angle_alpha                96.9020(10)
_cell_angle_beta                 97.1110(10)
_cell_angle_gamma                111.8820(10)
_cell_volume                     5284.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.8169.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            109255
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_temperature      120.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18470
_reflns_number_total             24239
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         24239
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+7.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C4
 1.6 with sigma of 0.02
 C4-C3
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3: within 3.85A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
4. Others
 Sof(H88C)=Sof(H88D)=Sof(H89C)=Sof(H89D)=Sof(C1A)=Sof(H90C)=Sof(H90D)=1-FVAR(1)
 Sof(H88A)=Sof(H88B)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B),
  C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,
 H87B), C88(H88A,H88B), C88(H88C,H88D), C89(H89A,H89B), C89(H89C,H89D),
 C90(H90A,H90B), C1A(H90C,H90D)
5.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C38(H38), C41(H41), C43(H43), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59),
  C61(H61), C63(H63), C65(H65)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.6650(5) 0.8990(3) 0.6378(3) 0.0723(17) Uani 1 1 d . U . . .
H1A H 0.666652 0.871150 0.593509 0.109 Uiso 1 1 calc GR . . . .
H1B H 0.658275 0.946900 0.630964 0.109 Uiso 1 1 calc GR . . . .
H1C H 0.610920 0.867147 0.656775 0.109 Uiso 1 1 calc GR . . . .
C2 C 0.7665(6) 0.9636(4) 0.7534(3) 0.096(2) Uani 1 1 d D U . . .
H2A H 0.718577 0.934988 0.779004 0.145 Uiso 1 1 calc GR . . . .
H2B H 0.758734 1.011136 0.746534 0.145 Uiso 1 1 calc GR . . . .
H2C H 0.830141 0.976188 0.779641 0.145 Uiso 1 1 calc GR . . . .
C3 C 0.8314(5) 0.9717(4) 0.6487(4) 0.091(2) Uani 1 1 d D U . . .
H3A H 0.894568 0.990417 0.677738 0.137 Uiso 1 1 calc GR . . . .
H3B H 0.815293 1.015380 0.640506 0.137 Uiso 1 1 calc GR . . . .
H3C H 0.831557 0.942720 0.604416 0.137 Uiso 1 1 calc GR . . . .
C4 C 0.7545(4) 0.9170(3) 0.6867(3) 0.0543(14) Uani 1 1 d D . . . .
C5 C 0.7892(4) 0.7728(3) 0.8880(2) 0.0507(13) Uani 1 1 d . . . . .
H5A H 0.839667 0.823864 0.892216 0.076 Uiso 1 1 calc GR . . . .
H5B H 0.795632 0.753313 0.931002 0.076 Uiso 1 1 calc GR . . . .
H5C H 0.727080 0.776299 0.878918 0.076 Uiso 1 1 calc GR . . . .
C6 C 0.7180(3) 0.6397(3) 0.8251(2) 0.0457(11) Uani 1 1 d . . . . .
H6A H 0.656085 0.643091 0.814163 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.723912 0.623352 0.869790 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.723108 0.602114 0.789130 0.069 Uiso 1 1 calc GR . . . .
C7 C 0.8951(3) 0.7134(2) 0.8445(2) 0.0371(10) Uani 1 1 d . . . . .
H7A H 0.899900 0.675722 0.808563 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.902264 0.697621 0.889394 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.945392 0.763880 0.845915 0.056 Uiso 1 1 calc GR . . . .
C8 C 0.7971(3) 0.7181(2) 0.8283(2) 0.0312(8) Uani 1 1 d . . . . .
C9 C 0.7006(3) 0.5439(3) 0.2176(2) 0.0397(10) Uani 1 1 d . . . . .
H9A H 0.669020 0.574627 0.238692 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.689320 0.540669 0.167359 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.769136 0.568291 0.235669 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.7058(3) 0.4147(3) 0.1966(2) 0.0370(10) Uani 1 1 d . . . . .
H10A H 0.774114 0.434710 0.215046 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.695955 0.416359 0.147122 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.675750 0.361465 0.203341 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.6612(3) 0.4641(2) 0.23447(19) 0.0301(8) Uani 1 1 d . . . . .
C12 C 0.5529(3) 0.4284(3) 0.2078(2) 0.0395(10) Uani 1 1 d . . . . .
H12A H 0.525923 0.376739 0.218859 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.540203 0.425135 0.157621 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.523767 0.460543 0.229889 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.7401(3) 0.3076(3) 0.4672(2) 0.0424(11) Uani 1 1 d . . . . .
H13A H 0.786770 0.315504 0.436544 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.724903 0.257098 0.480550 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.766594 0.347688 0.508637 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.6062(4) 0.2440(3) 0.3681(2) 0.0504(12) Uani 1 1 d . . . . .
H14A H 0.545592 0.242830 0.344902 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.595490 0.195705 0.384771 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.650167 0.250616 0.335377 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.5761(3) 0.2997(2) 0.4776(2) 0.0340(9) Uani 1 1 d . . . . .
H15A H 0.600461 0.342608 0.516782 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.565140 0.251492 0.494697 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.516200 0.297422 0.452181 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.6492(3) 0.3114(2) 0.42944(19) 0.0298(8) Uani 1 1 d . . . . .
C17 C 0.2907(3) 0.2599(2) 0.6799(3) 0.0427(11) Uani 1 1 d . . . . .
H17A H 0.230652 0.247507 0.696830 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.299441 0.301076 0.652957 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.343509 0.276829 0.719178 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.3826(3) 0.2091(3) 0.6069(2) 0.0401(10) Uani 1 1 d . . . . .
H18A H 0.435751 0.225264 0.645827 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.390949 0.251089 0.580981 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.380940 0.163995 0.576510 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.2074(3) 0.1664(3) 0.5716(3) 0.0490(12) Uani 1 1 d . . . . .
H19A H 0.207355 0.123148 0.539452 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.216994 0.210391 0.548061 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.146353 0.151620 0.587362 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.2886(3) 0.1888(2) 0.6343(2) 0.0320(9) Uani 1 1 d . . . . .
C21 C 0.0338(4) -0.0891(3) 0.5948(3) 0.0646(17) Uani 1 1 d . . . . .
H21A H 0.002842 -0.054069 0.606820 0.097 Uiso 1 1 calc GR . . . .
H21B H -0.014603 -0.141048 0.577387 0.097 Uiso 1 1 calc GR . . . .
H21C H 0.071261 -0.071782 0.559059 0.097 Uiso 1 1 calc GR . . . .
C22 C 0.1389(4) -0.1507(3) 0.6402(3) 0.0713(18) Uani 1 1 d . . . . .
H22A H 0.177241 -0.136420 0.604343 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.086043 -0.200528 0.622846 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.178626 -0.154289 0.681147 0.107 Uiso 1 1 calc GR . . . .
C23 C 0.0425(3) -0.1114(3) 0.7173(3) 0.0619(16) Uani 1 1 d . . . . .
H23A H 0.083599 -0.115116 0.757343 0.093 Uiso 1 1 calc GR . . . .
H23B H -0.011135 -0.160960 0.700860 0.093 Uiso 1 1 calc GR . . . .
H23C H 0.018540 -0.071807 0.730607 0.093 Uiso 1 1 calc GR . . . .
C24 C 0.0998(3) -0.0899(3) 0.6593(3) 0.0493(12) Uani 1 1 d . . . . .
C25 C 0.8742(3) 0.3343(2) 0.9407(3) 0.0426(11) Uani 1 1 d . . . . .
H25A H 0.810369 0.331931 0.924461 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.921698 0.380153 0.929469 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.884227 0.336806 0.990858 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.8752(3) 0.2591(3) 0.8267(2) 0.0422(11) Uani 1 1 d . . . . .
H26A H 0.881046 0.212473 0.805130 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.925640 0.304350 0.817182 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.813064 0.258517 0.807753 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.8843(3) 0.2622(2) 0.9053(2) 0.0318(9) Uani 1 1 d . . . . .
C28 C 0.9847(3) 0.2693(3) 0.9341(3) 0.0471(12) Uani 1 1 d . . . . .
H28A H 0.991446 0.269916 0.983942 0.071 Uiso 1 1 calc GR . . . .
H28B H 1.031535 0.317053 0.925267 0.071 Uiso 1 1 calc GR . . . .
H28C H 0.995477 0.225427 0.911444 0.071 Uiso 1 1 calc GR . . . .
C29 C 0.8380(4) 0.0446(3) 1.0704(2) 0.0568(14) Uani 1 1 d . . . . .
H29A H 0.890826 0.094294 1.074026 0.085 Uiso 1 1 calc GR . . . .
H29B H 0.861294 0.009889 1.092133 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.788816 0.051883 1.093743 0.085 Uiso 1 1 calc GR . . . .
C30 C 0.8710(3) -0.0053(3) 0.9587(2) 0.0459(11) Uani 1 1 d . . . . .
H30A H 0.844905 -0.026358 0.909620 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.890098 -0.042227 0.980301 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.926540 0.042932 0.963503 0.069 Uiso 1 1 calc GR . . . .
C31 C 0.7141(4) -0.0672(3) 0.9890(3) 0.0506(12) Uani 1 1 d . . . . .
H31A H 0.667078 -0.059936 1.015041 0.076 Uiso 1 1 calc GR . . . .
H31B H 0.738117 -0.102761 1.008357 0.076 Uiso 1 1 calc GR . . . .
H31C H 0.684165 -0.088384 0.940504 0.076 Uiso 1 1 calc GR . . . .
C32 C 0.7959(3) 0.0096(2) 0.9939(2) 0.0346(9) Uani 1 1 d . . . . .
C33 C 0.7476(2) 0.5292(2) 0.43101(18) 0.0236(7) Uani 1 1 d . . . . .
C34 C 0.7201(2) 0.4591(2) 0.45491(17) 0.0219(7) Uani 1 1 d . . . . .
C35 C 0.6736(3) 0.3894(2) 0.40617(19) 0.0253(8) Uani 1 1 d . . . . .
C36 C 0.6558(3) 0.3947(2) 0.33680(18) 0.0270(8) Uani 1 1 d . . . . .
H36 H 0.623978 0.348359 0.304110 0.032 Uiso 1 1 calc R . . . .
C37 C 0.6821(3) 0.4643(2) 0.31234(18) 0.0255(8) Uani 1 1 d . . . . .
C38 C 0.7283(2) 0.5310(2) 0.36091(18) 0.0243(7) Uani 1 1 d . . . . .
H38 H 0.747401 0.579190 0.346087 0.029 Uiso 1 1 calc R . . . .
C39 C 0.7969(2) 0.70360(19) 0.69812(18) 0.0222(7) Uani 1 1 d . . . . .
C40 C 0.8007(3) 0.7354(2) 0.63725(19) 0.0257(8) Uani 1 1 d . . . . .
C41 C 0.7863(3) 0.8032(2) 0.6347(2) 0.0356(10) Uani 1 1 d . . . . .
H41 H 0.786644 0.822522 0.592778 0.043 Uiso 1 1 calc R . . . .
C42 C 0.7714(3) 0.8429(2) 0.6930(2) 0.0389(10) Uani 1 1 d . . . . .
C43 C 0.7749(3) 0.8133(2) 0.7531(2) 0.0341(9) Uani 1 1 d . . . . .
H43 H 0.767698 0.841013 0.793685 0.041 Uiso 1 1 calc R . . . .
C44 C 0.7883(3) 0.7451(2) 0.75844(19) 0.0246(7) Uani 1 1 d . . . . .
C45 C 0.9324(2) 0.4592(2) 0.77001(19) 0.0267(8) Uani 1 1 d . . . . .
C46 C 0.9201(3) 0.5141(2) 0.8156(2) 0.0330(9) Uani 1 1 d . . . . .
H46 H 0.865772 0.526035 0.805605 0.040 Uiso 1 1 calc R . . . .
C47 C 0.9858(3) 0.5520(3) 0.8757(2) 0.0412(10) Uani 1 1 d . . . . .
H47 H 0.977099 0.590147 0.906214 0.049 Uiso 1 1 calc R . . . .
C48 C 1.0640(3) 0.5341(3) 0.8910(2) 0.0396(10) Uani 1 1 d . . . . .
H48 H 1.109071 0.559853 0.932288 0.048 Uiso 1 1 calc R . . . .
C49 C 1.0769(3) 0.4791(2) 0.8466(2) 0.0356(9) Uani 1 1 d . . . . .
H49 H 1.130004 0.466089 0.857815 0.043 Uiso 1 1 calc R . . . .
C50 C 1.0126(3) 0.4428(2) 0.7859(2) 0.0304(8) Uani 1 1 d . . . . .
H50 H 1.023232 0.406360 0.754573 0.037 Uiso 1 1 calc R . . . .
C51 C 0.6017(3) 0.5061(2) 0.94409(19) 0.0290(8) Uani 1 1 d . . . . .
H51 H 0.537612 0.500566 0.931773 0.035 Uiso 1 1 calc R . . . .
C52 C 0.6555(3) 0.5516(2) 1.0055(2) 0.0385(10) Uani 1 1 d . . . . .
H52 H 0.628409 0.576682 1.035594 0.046 Uiso 1 1 calc R . . . .
C53 C 0.7495(3) 0.5609(2) 1.0237(2) 0.0392(10) Uani 1 1 d . . . . .
H53 H 0.787285 0.593144 1.065686 0.047 Uiso 1 1 calc R . . . .
C54 C 0.7874(3) 0.5232(3) 0.9806(2) 0.0391(10) Uani 1 1 d . . . . .
H54 H 0.851695 0.529219 0.992926 0.047 Uiso 1 1 calc R . . . .
C55 C 0.7329(3) 0.4764(2) 0.91935(19) 0.0292(8) Uani 1 1 d . . . . .
H55 H 0.759433 0.449688 0.890365 0.035 Uiso 1 1 calc R . . . .
C56 C 0.6395(2) 0.46824(19) 0.89978(18) 0.0222(7) Uani 1 1 d . . . . .
C57 C 0.7098(3) 0.1760(2) 0.90167(17) 0.0237(7) Uani 1 1 d . . . . .
C58 C 0.8071(3) 0.1896(2) 0.91917(18) 0.0263(8) Uani 1 1 d . . . . .
C59 C 0.8302(3) 0.1344(2) 0.94811(19) 0.0273(8) Uani 1 1 d . . . . .
H59 H 0.895632 0.143747 0.960378 0.033 Uiso 1 1 calc R . . . .
C60 C 0.7636(3) 0.0663(2) 0.96022(19) 0.0292(8) Uani 1 1 d . . . . .
C61 C 0.6691(3) 0.0550(2) 0.94337(18) 0.0284(8) Uani 1 1 d . . . . .
H61 H 0.621767 0.009383 0.951293 0.034 Uiso 1 1 calc R . . . .
C62 C 0.6409(3) 0.1087(2) 0.91492(18) 0.0261(8) Uani 1 1 d . . . . .
C63 C 0.2478(3) -0.0012(2) 0.7445(2) 0.0321(9) Uani 1 1 d . . . . .
H63 H 0.239741 -0.042873 0.768368 0.039 Uiso 1 1 calc R . . . .
C64 C 0.1829(3) -0.0114(2) 0.6855(2) 0.0348(9) Uani 1 1 d . . . . .
C65 C 0.1983(3) 0.0515(2) 0.6521(2) 0.0313(8) Uani 1 1 d . . . . .
H65 H 0.154339 0.045684 0.611639 0.038 Uiso 1 1 calc R . . . .
C66 C 0.2743(3) 0.1221(2) 0.67463(19) 0.0274(8) Uani 1 1 d . . . . .
C67 C 0.3391(3) 0.1310(2) 0.73493(19) 0.0253(8) Uani 1 1 d . . . . .
C68 C 0.3244(3) 0.0684(2) 0.76966(19) 0.0264(8) Uani 1 1 d . . . . .
C69 C 0.5382(3) 0.0968(2) 0.90385(19) 0.0281(8) Uani 1 1 d . . . . .
H69A H 0.531901 0.138256 0.935384 0.034 Uiso 1 1 calc R . . . .
H69B H 0.502223 0.047725 0.918171 0.034 Uiso 1 1 calc R . . . .
C70 C 0.3891(3) 0.0775(2) 0.83622(19) 0.0277(8) Uani 1 1 d . . . . .
H70A H 0.386434 0.119173 0.869692 0.033 Uiso 1 1 calc R . . . .
H70B H 0.363735 0.029458 0.854945 0.033 Uiso 1 1 calc R . . . .
C71 C 0.8054(2) 0.6033(2) 0.48053(18) 0.0252(8) Uani 1 1 d . . . . .
H71A H 0.866417 0.601184 0.500177 0.030 Uiso 1 1 calc R . . . .
H71B H 0.820261 0.645692 0.453955 0.030 Uiso 1 1 calc R . . . .
C72 C 0.8282(3) 0.7005(2) 0.57685(19) 0.0271(8) Uani 1 1 d . . . . .
H72A H 0.889870 0.697361 0.592789 0.032 Uiso 1 1 calc R . . . .
H72B H 0.838854 0.736042 0.543406 0.032 Uiso 1 1 calc R . . . .
C73 C 0.8619(3) 0.4167(2) 0.7041(2) 0.0286(8) Uani 1 1 d . . . . .
H73A H 0.895916 0.423990 0.664646 0.034 Uiso 1 1 calc R . . . .
H73B H 0.835760 0.361100 0.705673 0.034 Uiso 1 1 calc R . . . .
C74 C 0.5817(3) 0.4233(2) 0.83001(19) 0.0251(8) Uani 1 1 d . . . . .
H74A H 0.514587 0.396876 0.834854 0.030 Uiso 1 1 calc R . . . .
H74B H 0.583675 0.459639 0.797992 0.030 Uiso 1 1 calc R . . . .
C75 C 0.6675(2) 0.6231(2) 0.51166(18) 0.0242(7) Uani 1 1 d . . . . .
H75A H 0.637551 0.583134 0.469610 0.029 Uiso 1 1 calc R . . . .
H75B H 0.677314 0.673474 0.498170 0.029 Uiso 1 1 calc R . . . .
C76 C 0.6009(3) 0.6088(2) 0.56261(18) 0.0236(7) Uani 1 1 d . . . . .
H76A H 0.624695 0.652426 0.601921 0.028 Uiso 1 1 calc R . . . .
H76B H 0.536841 0.602801 0.540213 0.028 Uiso 1 1 calc R . . . .
C77 C 0.5331(2) 0.5193(2) 0.63439(19) 0.0241(7) Uani 1 1 d . . . . .
H77A H 0.469902 0.517649 0.614878 0.029 Uiso 1 1 calc R . . . .
H77B H 0.558535 0.557041 0.678113 0.029 Uiso 1 1 calc R . . . .
C78 C 0.5256(2) 0.4411(2) 0.64667(19) 0.0255(8) Uani 1 1 d . . . . .
H78A H 0.490323 0.426610 0.684654 0.031 Uiso 1 1 calc R . . . .
H78B H 0.491302 0.402170 0.604477 0.031 Uiso 1 1 calc R . . . .
C79 C 0.6414(3) 0.2207(2) 0.65046(19) 0.0299(8) Uani 1 1 d . . . . .
H79A H 0.696137 0.247111 0.628606 0.036 Uiso 1 1 calc R . . . .
H79B H 0.582699 0.202511 0.615184 0.036 Uiso 1 1 calc R . . . .
C80 C 0.6525(3) 0.1540(2) 0.6771(2) 0.0298(8) Uani 1 1 d . . . . .
H80A H 0.644089 0.112768 0.638338 0.036 Uiso 1 1 calc R . . . .
H80B H 0.716566 0.169996 0.705445 0.036 Uiso 1 1 calc R . . . .
C81 C 0.5843(3) 0.0636(2) 0.7489(2) 0.0323(9) Uani 1 1 d . . . . .
H81A H 0.643173 0.080433 0.783746 0.039 Uiso 1 1 calc R . . . .
H81B H 0.583830 0.022590 0.713007 0.039 Uiso 1 1 calc R . . . .
C82 C 0.4986(3) 0.0342(2) 0.7824(2) 0.0294(8) Uani 1 1 d . . . . .
H82A H 0.440667 0.012118 0.746137 0.035 Uiso 1 1 calc R . . . .
H82B H 0.501969 -0.007527 0.806501 0.035 Uiso 1 1 calc R . . . .
C83 C 1.0028(3) 0.6257(2) 0.6768(2) 0.0360(9) Uani 1 1 d . . . . .
H83A H 0.983016 0.624367 0.722384 0.043 Uiso 1 1 calc R . . . .
H83B H 1.015043 0.677286 0.665414 0.043 Uiso 1 1 calc R . . . .
C84 C 1.0898(3) 0.6095(4) 0.6786(3) 0.0701(18) Uani 1 1 d . . . . .
H84A H 1.109018 0.598796 0.724479 0.084 Uiso 1 1 calc R . . . .
H84B H 1.142733 0.653944 0.669268 0.084 Uiso 1 1 calc R . . . .
C85 C 1.0651(3) 0.5397(3) 0.6231(2) 0.0431(11) Uani 1 1 d . . . . .
H85A H 1.116153 0.547175 0.595555 0.052 Uiso 1 1 calc R . . . .
H85B H 1.054851 0.493043 0.643565 0.052 Uiso 1 1 calc R . . . .
C86 C 0.9751(3) 0.5339(3) 0.5797(2) 0.0358(9) Uani 1 1 d . . . . .
H86A H 0.989519 0.562141 0.540986 0.043 Uiso 1 1 calc R . . . .
H86B H 0.933845 0.479515 0.560369 0.043 Uiso 1 1 calc R . . . .
C87 C 0.4361(3) 0.2841(3) 0.9230(2) 0.0396(10) Uani 1 1 d . . . . .
H87A H 0.381069 0.241311 0.893161 0.047 Uiso 1 1 calc R . . . .
H87B H 0.436276 0.333258 0.911449 0.047 Uiso 1 1 calc R . . . .
C88 C 0.5862(3) 0.3004(3) 0.9799(2) 0.0397(10) Uani 1 1 d . . . . .
H88A H 0.620644 0.356894 0.990998 0.048 Uiso 0.611(19) 1 calc R . P A 1
H88B H 0.632835 0.276070 0.981333 0.048 Uiso 0.611(19) 1 calc R . P A 1
H88C H 0.645630 0.344478 0.979172 0.048 Uiso 0.389(19) 1 calc R . P A 2
H88D H 0.602375 0.257644 0.992982 0.048 Uiso 0.389(19) 1 calc R . P A 2
C89 C 0.4308(4) 0.2820(3) 0.9980(3) 0.0591(14) Uani 1 1 d . . . . .
H89A H 0.429717 0.330632 1.020889 0.071 Uiso 0.611(19) 1 calc R . P A 1
H89B H 0.372087 0.239132 1.002343 0.071 Uiso 0.611(19) 1 calc R . P A 1
H89C H 0.392327 0.309517 1.014913 0.071 Uiso 0.389(19) 1 calc R . P A 2
H89D H 0.405077 0.228680 1.006749 0.071 Uiso 0.389(19) 1 calc R . P A 2
C90 C 0.5156(6) 0.2711(7) 1.0309(4) 0.045(3) Uani 0.611(19) 1 d . . P A 1
H90A H 0.501022 0.216476 1.033386 0.054 Uiso 0.611(19) 1 calc R . P A 1
H90B H 0.541284 0.302376 1.077919 0.054 Uiso 0.611(19) 1 calc R . P A 1
C1A C 0.5317(11) 0.3224(11) 1.0285(6) 0.054(5) Uani 0.389(19) 1 d . . P A 2
H90C H 0.545224 0.307715 1.073623 0.065 Uiso 0.389(19) 1 calc R . P A 2
H90D H 0.549546 0.378659 1.035929 0.065 Uiso 0.389(19) 1 calc R . P A 2
N1 N 0.76098(19) 0.62272(16) 0.53902(14) 0.0200(6) Uani 1 1 d . . . . .
N2 N 0.4909(2) 0.09481(17) 0.83248(15) 0.0246(6) Uani 1 1 d . . . . .
O1 O 0.92896(16) 0.56743(14) 0.62452(12) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.73874(17) 0.45900(14) 0.52210(12) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.59693(16) 0.53965(13) 0.58615(12) 0.0211(5) Uani 1 1 d . . . . .
O4 O 0.80410(17) 0.63584(13) 0.69545(12) 0.0224(5) Uani 1 1 d . . . . .
O5 O 0.61909(16) 0.44454(14) 0.66430(12) 0.0222(5) Uani 1 1 d . . . . .
O6 O 0.78623(16) 0.44024(14) 0.69231(12) 0.0236(5) Uani 1 1 d . . . . .
O7 O 0.63651(18) 0.27186(14) 0.70543(12) 0.0263(6) Uani 1 1 d . . . . .
O8 O 0.61351(17) 0.36811(13) 0.80070(12) 0.0233(5) Uani 1 1 d . . . . .
O9 O 0.58041(18) 0.12710(14) 0.71845(13) 0.0270(6) Uani 1 1 d . . . . .
O10 O 0.68037(17) 0.22394(14) 0.87134(13) 0.0280(6) Uani 1 1 d . . . . .
O11 O 0.41432(17) 0.19637(14) 0.76005(13) 0.0262(5) Uani 1 1 d . . . . .
O12 O 0.52375(19) 0.27669(16) 0.91362(13) 0.0317(6) Uani 1 1 d . . . . .
Sm1 Sm 0.75211(2) 0.52345(2) 0.62503(2) 0.01654(5) Uani 1 1 d . . . . .
Sm2 Sm 0.56748(2) 0.23570(2) 0.80071(2) 0.01964(5) Uani 1 1 d . . . . .
Zn1 Zn 0.66362(3) 0.38034(2) 0.71487(2) 0.02021(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.483(7) . ?
C90a H90A 0.9900 . ?
C90a H90B 0.9900 . ?
C1Ab H90C 0.9900 . ?
C1Ab H90D 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.453(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.598(8) . ?
C4 C42 1.545(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C8 1.529(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C8 1.526(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.544(6) . ?
C8 C44 1.543(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C11 1.512(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C11 1.539(5) . ?
C11 C12 1.543(5) . ?
C11 C37 1.538(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C16 1.537(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C16 1.537(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.538(5) . ?
C16 C35 1.535(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C20 1.525(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C20 1.540(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.546(6) . ?
C20 C66 1.545(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C24 1.539(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C24 1.526(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.538(7) . ?
C24 C64 1.540(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.537(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.540(6) . ?
C27 C28 1.533(6) . ?
C27 C58 1.535(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C32 1.535(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C32 1.519(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.518(6) . ?
C32 C60 1.535(5) . ?
C33 C34 1.404(5) . ?
C33 C38 1.393(5) . ?
C33 C71 1.505(5) . ?
C34 C35 1.424(5) . ?
C34 O2 1.329(4) . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(5) . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.413(5) . ?
C39 C44 1.403(5) . ?
C39 O4 1.333(4) . ?
C40 C41 1.396(5) . ?
C40 C72 1.484(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(6) . ?
C42 C43 1.383(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.404(5) . ?
C45 C46 1.385(5) . ?
C45 C50 1.393(5) . ?
C45 C73 1.512(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.373(6) . ?
C51 C56 1.387(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(5) . ?
C56 C74 1.512(5) . ?
C57 C58 1.413(5) . ?
C57 C62 1.407(5) . ?
C57 O10 1.333(4) . ?
C58 C59 1.394(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(5) . ?
C60 C61 1.381(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.403(5) . ?
C62 C69 1.497(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(5) . ?
C63 C68 1.391(5) . ?
C64 C65 1.398(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(5) . ?
C66 C67 1.409(5) . ?
C67 C68 1.408(5) . ?
C67 O11 1.334(4) . ?
C68 C70 1.504(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 N2 1.500(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 N2 1.491(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 N1 1.495(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 N1 1.493(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 O6 1.402(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 O8 1.413(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.505(5) . ?
C75 N1 1.479(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 O3 1.435(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.505(5) . ?
C77 O3 1.440(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 O5 1.415(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.494(5) . ?
C79 O7 1.402(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 O9 1.440(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.502(5) . ?
C81 O9 1.434(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 N2 1.482(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.482(6) . ?
C83 O1 1.447(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.514(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.499(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 O1 1.438(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C89 1.504(6) . ?
C87 O12 1.443(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H88C 0.9900 . ?
C88 H88D 0.9900 . ?
C88 C90 1.573(9) . ?
C88 C1A 1.475(14) . ?
C88 O12 1.442(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 H89C 0.9900 . ?
C89 H89D 0.9900 . ?
C89 C90 1.484(10) . ?
C89 C1A 1.464(16) . ?
N1 Sm1 2.675(3) . ?
N2 Sm2 2.691(3) . ?
O1 Sm1 2.538(2) . ?
O2 Sm1 2.197(2) . ?
O3 Sm1 2.563(2) . ?
O4 Sm1 2.216(2) . ?
O5 Sm1 2.335(2) . ?
O5 Zn1 1.931(2) . ?
O6 Sm1 2.353(2) . ?
O6 Zn1 1.950(2) . ?
O7 Sm2 2.334(2) . ?
O7 Zn1 1.932(2) . ?
O8 Sm2 2.355(2) . ?
O8 Zn1 1.959(2) . ?
O9 Sm2 2.563(2) . ?
O10 Sm2 2.192(2) . ?
O11 Sm2 2.203(2) . ?
O12 Sm2 2.536(3) . ?
Sm1 Zn1 3.3888(4) . ?
Sm2 Zn1 3.3784(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
H1A C1 H1B 109.5 . . ?
H90Aa C90a H90B 109.3 . . ?
H90Cb C1Ab H90D 108.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C3 101.4(5) . . ?
C1 C4 C42 110.4(4) . . ?
C2 C4 C1 116.3(5) . . ?
C90a C88 H88A 111.2 . . ?
C90a C88 H88B 111.2 . . ?
C2 C4 C3 104.5(5) . . ?
C2 C4 C42 112.7(4) . . ?
C42 C4 C3 110.8(4) . . ?
H5A C5 H5B 109.5 . . ?
H88Aa C88 H88B 109.1 . . ?
C1Ab C88 H88C 110.8 . . ?
H88Cb C88 H88D 108.9 . . ?
C1Ab C88 H88D 110.8 . . ?
C90a C89 C87 108.1(5) . . ?
C1Ab C89 C87 99.8(6) . . ?
C90a C89 H89A 110.1 . . ?
H89Aa C89 H89B 108.4 . . ?
C90a C89 H89B 110.1 . . ?
C1Ab C89 H89C 111.8 . . ?
C1Ab C89 H89D 111.8 . . ?
H89Cb C89 H89D 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C5 C8 C7 108.1(4) . . ?
C5 C8 C44 112.7(3) . . ?
C6 C8 C5 107.0(4) . . ?
C6 C8 C7 110.1(4) . . ?
C6 C8 C44 110.2(3) . . ?
C44 C8 C7 108.7(3) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C9 C11 C10 109.0(3) . . ?
C9 C11 C12 108.3(3) . . ?
C9 C11 C37 112.4(3) . . ?
C10 C11 C12 108.5(3) . . ?
C37 C11 C10 108.7(3) . . ?
C37 C11 C12 109.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C13 C16 C14 107.7(3) . . ?
C13 C16 C15 109.6(3) . . ?
C14 C16 C15 107.3(4) . . ?
C35 C16 C13 109.5(3) . . ?
C35 C16 C14 112.0(3) . . ?
C35 C16 C15 110.7(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C17 C20 C18 109.1(3) . . ?
C17 C20 C19 107.6(4) . . ?
C17 C20 C66 111.2(3) . . ?
C18 C20 C19 107.7(4) . . ?
C18 C20 C66 109.9(3) . . ?
C66 C20 C19 111.3(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C21 C24 C64 112.0(4) . . ?
C22 C24 C21 107.8(5) . . ?
C22 C24 C23 109.1(4) . . ?
C22 C24 C64 109.4(4) . . ?
C23 C24 C21 109.5(4) . . ?
C23 C24 C64 108.9(4) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C25 C27 C26 110.9(4) . . ?
C28 C27 C25 106.5(3) . . ?
C28 C27 C26 108.2(4) . . ?
C28 C27 C58 112.3(3) . . ?
C58 C27 C25 110.2(3) . . ?
C58 C27 C26 108.8(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 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C30 C32 C29 109.3(4) . . ?
C30 C32 C60 110.5(3) . . ?
C31 C32 C29 108.9(4) . . ?
C31 C32 C30 107.6(4) . . ?
C31 C32 C60 111.9(3) . . ?
C60 C32 C29 108.6(3) . . ?
C34 C33 C71 120.0(3) . . ?
C38 C33 C34 120.8(3) . . ?
C38 C33 C71 119.0(3) . . ?
C33 C34 C35 119.0(3) . . ?
O2 C34 C33 119.7(3) . . ?
O2 C34 C35 121.3(3) . . ?
C34 C35 C16 120.7(3) . . ?
C36 C35 C16 121.6(3) . . ?
C36 C35 C34 117.6(3) . . ?
C35 C36 H36 118.0 . . ?
C35 C36 C37 123.9(3) . . ?
C37 C36 H36 118.0 . . ?
C36 C37 C11 120.0(3) . . ?
C38 C37 C11 122.9(3) . . ?
C38 C37 C36 117.0(3) . . ?
C33 C38 H38 119.2 . . ?
C37 C38 C33 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C44 C39 C40 119.0(3) . . ?
O4 C39 C40 117.7(3) . . ?
O4 C39 C44 123.2(3) . . ?
C39 C40 C72 120.0(3) . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 C72 118.9(3) . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C4 118.5(4) . . ?
C43 C42 C4 124.7(4) . . ?
C43 C42 C41 116.8(4) . . ?
C42 C43 H43 117.7 . . ?
C42 C43 C44 124.6(4) . . ?
C44 C43 H43 117.7 . . ?
C39 C44 C8 120.9(3) . . ?
C39 C44 C43 117.5(3) . . ?
C43 C44 C8 121.6(3) . . ?
C46 C45 C50 118.5(4) . . ?
C46 C45 C73 122.2(3) . . ?
C50 C45 C73 119.3(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(4) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(4) . . ?
C49 C50 H50 119.7 . . ?
C52 C51 H51 119.5 . . ?
C52 C51 C56 120.9(4) . . ?
C56 C51 H51 119.5 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 118.5(3) . . ?
C51 C56 C74 120.2(3) . . ?
C55 C56 C74 121.2(3) . . ?
C62 C57 C58 119.3(3) . . ?
O10 C57 C58 122.3(3) . . ?
O10 C57 C62 118.3(3) . . ?
C57 C58 C27 120.8(3) . . ?
C59 C58 C27 121.3(3) . . ?
C59 C58 C57 117.9(3) . . ?
C58 C59 H59 117.9 . . ?
C60 C59 C58 124.2(4) . . ?
C60 C59 H59 117.9 . . ?
C59 C60 C32 120.5(4) . . ?
C61 C60 C32 122.8(4) . . ?
C61 C60 C59 116.6(3) . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.1(4) . . ?
C62 C61 H61 118.9 . . ?
C57 C62 C69 120.4(3) . . ?
C61 C62 C57 119.9(3) . . ?
C61 C62 C69 119.6(3) . . ?
C64 C63 H63 119.2 . . ?
C64 C63 C68 121.7(4) . . ?
C68 C63 H63 119.2 . . ?
C63 C64 C24 119.7(4) . . ?
C63 C64 C65 116.9(4) . . ?
C65 C64 C24 123.4(4) . . ?
C64 C65 H65 118.2 . . ?
C66 C65 C64 123.7(4) . . ?
C66 C65 H65 118.2 . . ?
C65 C66 C20 121.1(3) . . ?
C65 C66 C67 118.3(3) . . ?
C67 C66 C20 120.6(3) . . ?
C68 C67 C66 118.9(3) . . ?
O11 C67 C66 122.4(3) . . ?
O11 C67 C68 118.7(3) . . ?
C63 C68 C67 120.6(3) . . ?
C63 C68 C70 119.2(3) . . ?
C67 C68 C70 120.2(3) . . ?
C62 C69 H69A 107.8 . . ?
C62 C69 H69B 107.8 . . ?
C62 C69 N2 118.0(3) . . ?
H69A C69 H69B 107.1 . . ?
N2 C69 H69A 107.8 . . ?
N2 C69 H69B 107.8 . . ?
C68 C70 H70A 108.1 . . ?
C68 C70 H70B 108.1 . . ?
H70A C70 H70B 107.3 . . ?
N2 C70 C68 116.6(3) . . ?
N2 C70 H70A 108.1 . . ?
N2 C70 H70B 108.1 . . ?
C33 C71 H71A 108.1 . . ?
C33 C71 H71B 108.1 . . ?
H71A C71 H71B 107.3 . . ?
N1 C71 C33 116.6(3) . . ?
N1 C71 H71A 108.1 . . ?
N1 C71 H71B 108.1 . . ?
C40 C72 H72A 107.8 . . ?
C40 C72 H72B 107.8 . . ?
C40 C72 N1 117.9(3) . . ?
H72A C72 H72B 107.2 . . ?
N1 C72 H72A 107.8 . . ?
N1 C72 H72B 107.8 . . ?
C45 C73 H73A 108.7 . . ?
C45 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
O6 C73 C45 114.1(3) . . ?
O6 C73 H73A 108.7 . . ?
O6 C73 H73B 108.7 . . ?
C56 C74 H74A 108.8 . . ?
C56 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
O8 C74 C56 113.8(3) . . ?
O8 C74 H74A 108.8 . . ?
O8 C74 H74B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 H75A 108.9 . . ?
C76 C75 H75B 108.9 . . ?
N1 C75 H75A 108.9 . . ?
N1 C75 H75B 108.9 . . ?
N1 C75 C76 113.2(3) . . ?
C75 C76 H76A 110.4 . . ?
C75 C76 H76B 110.4 . . ?
H76A C76 H76B 108.6 . . ?
O3 C76 C75 106.9(3) . . ?
O3 C76 H76A 110.4 . . ?
O3 C76 H76B 110.4 . . ?
H77A C77 H77B 108.7 . . ?
C78 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
O3 C77 H77A 110.6 . . ?
O3 C77 H77B 110.6 . . ?
O3 C77 C78 105.7(3) . . ?
C77 C78 H78A 110.2 . . ?
C77 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
O5 C78 C77 107.7(3) . . ?
O5 C78 H78A 110.2 . . ?
O5 C78 H78B 110.2 . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 H79A 109.8 . . ?
C80 C79 H79B 109.8 . . ?
O7 C79 H79A 109.8 . . ?
O7 C79 H79B 109.8 . . ?
O7 C79 C80 109.2(3) . . ?
C79 C80 H80A 110.4 . . ?
C79 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
O9 C80 C79 106.6(3) . . ?
O9 C80 H80A 110.4 . . ?
O9 C80 H80B 110.4 . . ?
H81A C81 H81B 108.5 . . ?
C82 C81 H81A 110.2 . . ?
C82 C81 H81B 110.2 . . ?
O9 C81 H81A 110.2 . . ?
O9 C81 H81B 110.2 . . ?
O9 C81 C82 107.6(3) . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
N2 C82 C81 112.7(3) . . ?
N2 C82 H82A 109.0 . . ?
N2 C82 H82B 109.0 . . ?
H83A C83 H83B 108.5 . . ?
C84 C83 H83A 110.2 . . ?
C84 C83 H83B 110.2 . . ?
O1 C83 H83A 110.2 . . ?
O1 C83 H83B 110.2 . . ?
O1 C83 C84 107.7(4) . . ?
C83 C84 H84A 110.5 . . ?
C83 C84 H84B 110.5 . . ?
C83 C84 C85 106.4(4) . . ?
H84A C84 H84B 108.6 . . ?
C85 C84 H84A 110.5 . . ?
C85 C84 H84B 110.5 . . ?
C84 C85 H85A 111.0 . . ?
C84 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
C86 C85 C84 103.7(4) . . ?
C86 C85 H85A 111.0 . . ?
C86 C85 H85B 111.0 . . ?
C85 C86 H86A 110.5 . . ?
C85 C86 H86B 110.5 . . ?
H86A C86 H86B 108.7 . . ?
O1 C86 C85 106.3(3) . . ?
O1 C86 H86A 110.5 . . ?
O1 C86 H86B 110.5 . . ?
H87A C87 H87B 108.7 . . ?
C89 C87 H87A 110.6 . . ?
C89 C87 H87B 110.6 . . ?
O12 C87 H87A 110.6 . . ?
O12 C87 H87B 110.6 . . ?
O12 C87 C89 105.8(4) . . ?
O12 C88 H88A 111.2 . . ?
O12 C88 H88B 111.2 . . ?
O12 C88 H88C 110.8 . . ?
O12 C88 H88D 110.8 . . ?
O12 C88 C90 102.9(4) . . ?
O12 C88 C1A 104.8(6) . . ?
C87 C89 H89A 110.1 . . ?
C87 C89 H89B 110.1 . . ?
C87 C89 H89C 111.8 . . ?
C87 C89 H89D 111.8 . . ?
C71 N1 Sm1 108.3(2) . . ?
C72 N1 C71 106.2(3) . . ?
C72 N1 Sm1 107.49(19) . . ?
C75 N1 C71 109.7(3) . . ?
C75 N1 C72 111.1(3) . . ?
C75 N1 Sm1 113.7(2) . . ?
C69 N2 Sm2 108.5(2) . . ?
C70 N2 C69 106.0(3) . . ?
C70 N2 Sm2 108.2(2) . . ?
C82 N2 C69 110.6(3) . . ?
C82 N2 C70 110.2(3) . . ?
C82 N2 Sm2 113.1(2) . . ?
C83 O1 Sm1 124.7(2) . . ?
C86 O1 C83 107.2(3) . . ?
C86 O1 Sm1 127.7(2) . . ?
C34 O2 Sm1 143.4(2) . . ?
C76 O3 C77 111.7(2) . . ?
C76 O3 Sm1 119.30(19) . . ?
C77 O3 Sm1 112.00(18) . . ?
C39 O4 Sm1 139.3(2) . . ?
C78 O5 Sm1 125.4(2) . . ?
C78 O5 Zn1 129.4(2) . . ?
Zn1 O5 Sm1 104.78(10) . . ?
C73 O6 Sm1 134.8(2) . . ?
C73 O6 Zn1 119.9(2) . . ?
Zn1 O6 Sm1 103.54(10) . . ?
C79 O7 Sm2 124.8(2) . . ?
C79 O7 Zn1 130.2(2) . . ?
Zn1 O7 Sm2 104.34(10) . . ?
C74 O8 Sm2 132.9(2) . . ?
C74 O8 Zn1 119.1(2) . . ?
Zn1 O8 Sm2 102.71(10) . . ?
C80 O9 Sm2 113.3(2) . . ?
C81 O9 C80 112.6(3) . . ?
C81 O9 Sm2 115.5(2) . . ?
C57 O10 Sm2 146.3(2) . . ?
C67 O11 Sm2 139.3(2) . . ?
C87 O12 Sm2 127.0(2) . . ?
C88 C90a H90A 111.5 . . ?
C88 C90a H90B 111.5 . . ?
C88 C1Ab H90C 110.3 . . ?
C88 C1Ab H90D 110.3 . . ?
C88 O12 C87 108.2(3) . . ?
C88 O12 Sm2 124.7(2) . . ?
C89 C90a C88 101.5(6) . . ?
N1 Sm1 Zn1 161.12(6) . . ?
O1 Sm1 N1 83.55(8) . . ?
O1 Sm1 O3 147.53(8) . . ?
O1 Sm1 Zn1 114.84(6) . . ?
O2 Sm1 N1 74.79(9) . . ?
O2 Sm1 O1 83.47(8) . . ?
C89 C1Ab C88 107.3(8) . . ?
O2 Sm1 O3 90.47(8) . . ?
O2 Sm1 O4 148.47(9) . . ?
O2 Sm1 O5 102.68(9) . . ?
O2 Sm1 O6 98.79(9) . . ?
O2 Sm1 Zn1 101.98(6) . . ?
O3 Sm1 N1 64.11(8) . . ?
O3 Sm1 Zn1 97.63(5) . . ?
O4 Sm1 N1 76.58(8) . . ?
O4 Sm1 O1 80.46(8) . . ?
O4 Sm1 O3 88.76(8) . . ?
O4 Sm1 O5 105.28(9) . . ?
O4 Sm1 O6 105.15(9) . . ?
O4 Sm1 Zn1 109.37(6) . . ?
O5 Sm1 N1 128.25(8) . . ?
C89 C90a H90A 111.5 . . ?
C89 C90a H90B 111.5 . . ?
C89 C1Ab H90C 110.3 . . ?
C89 C1Ab H90D 110.3 . . ?
O5 Sm1 O1 148.19(8) . . ?
O5 Sm1 O3 64.24(8) . . ?
O5 Sm1 O6 67.42(8) . . ?
O5 Sm1 Zn1 33.43(6) . . ?
O6 Sm1 N1 163.73(8) . . ?
O6 Sm1 O1 80.83(8) . . ?
O6 Sm1 O3 131.64(8) . . ?
O6 Sm1 Zn1 34.01(6) . . ?
N2 Sm2 Zn1 162.35(6) . . ?
O7 Sm2 N2 129.04(9) . . ?
O7 Sm2 O8 68.07(8) . . ?
O7 Sm2 O9 64.60(8) . . ?
O7 Sm2 O12 147.87(9) . . ?
O7 Sm2 Zn1 33.65(6) . . ?
O8 Sm2 N2 162.69(9) . . ?
O8 Sm2 O9 132.66(8) . . ?
O8 Sm2 O12 79.91(8) . . ?
O8 Sm2 Zn1 34.45(6) . . ?
O9 Sm2 N2 64.54(8) . . ?
O9 Sm2 Zn1 98.24(5) . . ?
O10 Sm2 N2 74.13(9) . . ?
O10 Sm2 O7 104.19(9) . . ?
O10 Sm2 O8 106.41(9) . . ?
O10 Sm2 O9 84.83(9) . . ?
O10 Sm2 O11 147.99(9) . . ?
O10 Sm2 O12 81.83(9) . . ?
O10 Sm2 Zn1 109.66(6) . . ?
O11 Sm2 N2 75.70(9) . . ?
O11 Sm2 O7 102.94(9) . . ?
O11 Sm2 O8 99.25(9) . . ?
O11 Sm2 O9 91.75(9) . . ?
O11 Sm2 O12 84.22(9) . . ?
O11 Sm2 Zn1 102.33(6) . . ?
O12 Sm2 N2 83.09(9) . . ?
O12 Sm2 O9 147.29(8) . . ?
O12 Sm2 Zn1 114.35(6) . . ?
O5 Zn1 O6 84.20(10) . . ?
O5 Zn1 O7 136.07(11) . . ?
O5 Zn1 O8 111.74(10) . . ?
O5 Zn1 Sm1 41.79(7) . . ?
O5 Zn1 Sm2 136.36(7) . . ?
O6 Zn1 O8 134.63(10) . . ?
O6 Zn1 Sm1 42.45(7) . . ?
O6 Zn1 Sm2 139.44(7) . . ?
O7 Zn1 O6 113.45(10) . . ?
O7 Zn1 O8 84.81(10) . . ?
O7 Zn1 Sm1 137.77(7) . . ?
O7 Zn1 Sm2 42.01(7) . . ?
O8 Zn1 Sm1 137.41(7) . . ?
O8 Zn1 Sm2 42.84(7) . . ?
Sm2 Zn1 Sm1 177.891(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.499 0.000 0.500 1431.0 319.1 '4 THF'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b170427f_0ma
_database_code_depnum_ccdc_archive 'CCDC 1852422'
loop_
_audit_author_name
_audit_author_address
'Linyan Hua'
;Soochow University
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C76 H120 La2 N2 O10, 2(C7 H8)'
_chemical_formula_sum            'C90 H136 La2 N2 O10'
_chemical_formula_weight         1683.82
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'

_cell_length_a                   28.9251(15)
_cell_length_b                   19.4673(10)
_cell_length_c                   30.6233(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17243.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.8199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            221409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15361
_reflns_number_total             17626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         17626
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+46.1555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_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
 C7S-C4S = C7SA-C4SA
 1.51 with sigma of 0.02
 C7SA-C3SA \\sim C7SA-C5SA
 with sigma of 0.02
 C7S-C3S \\sim C7S-C5S
 with sigma of 0.02
3. Restrained planarity
 C1S, C2S, C3S, C4S, C5S, C6S, C7S
 with sigma of 0.01
 C1SA, C2SA, C3SA, C4SA, C5SA, C6SA, C7SA
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C1S) = Uiso(C2S) = Uiso(C3S) = Uiso(C4S) = Uiso(C5S) = Uiso(C6S) =
Uiso(C7S)
Uiso(C1SA) = Uiso(C2SA) = Uiso(C3SA) = Uiso(C4SA) = Uiso(C5SA) = Uiso(C6SA) =
Uiso(C7SA)
5. Others
 Fixed Sof: C1S(0.5) H1S(0.5) C2S(0.5) H2S(0.5) C3S(0.5) H3S(0.5) C4S(0.5)
 C5S(0.5) H5S(0.5) C6S(0.5) H6S(0.5) C7S(0.5) H7SA(0.5) H7SB(0.5) H7SC(0.5)
 C6SA(0.5) H6SA(0.5) C1SA(0.5) H1SA(0.5) C2SA(0.5) H2SA(0.5) C3SA(0.5)
 H3SA(0.5) C4SA(0.50382) C5SA(0.5) H5SA(0.5) C7SA(0.5) H7SD(0.5) H7SE(0.5)
 H7SF(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C11(H11A,H11B), C26(H26A,
 H26B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C49(H49A,H49B),
  C64(H64A,H64B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C22(H22), C24(H24), C45(H45), C47(H47), C60(H60), C62(H62),
 C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C1S(H1S), C2S(H2S), C3S(H3S),
  C5S(H5S), C6S(H6S), C6SA(H6SA), C1SA(H1SA), C2SA(H2SA), C3SA(H3SA), C5SA(H5SA)
6.c Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S), C6SA(C1SA,C2SA,C3SA,C4SA,C5SA)
6.d 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), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C83(H83A,H83B,H83C), C7S(H7SA,H7SB,
 H7SC), C7SA(H7SD,H7SE,H7SF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.40201(2) 0.47006(2) 0.59744(2) 0.01306(5) Uani 1 1 d . . . . .
La2 La 0.38994(2) 0.27085(2) 0.62374(2) 0.01386(5) Uani 1 1 d . . . . .
N1 N 0.41485(9) 0.59340(13) 0.55429(8) 0.0156(5) Uani 1 1 d . . . . .
N2 N 0.38853(9) 0.14922(13) 0.67115(8) 0.0174(5) Uani 1 1 d . . . . .
O1 O 0.46678(7) 0.52207(11) 0.62578(7) 0.0188(5) Uani 1 1 d . . . . .
O2 O 0.33414(8) 0.48914(11) 0.55903(7) 0.0205(5) Uani 1 1 d . . . . .
O3 O 0.43752(8) 0.46430(11) 0.51794(7) 0.0169(5) Uani 1 1 d . . . . .
O4 O 0.40812(8) 0.35518(11) 0.56752(7) 0.0188(5) Uani 1 1 d . . . . .
O5 O 0.32028(8) 0.26729(11) 0.66237(7) 0.0218(5) Uani 1 1 d . . . . .
O6 O 0.44964(8) 0.20341(11) 0.59729(7) 0.0201(5) Uani 1 1 d . . . . .
O7 O 0.43701(9) 0.26841(12) 0.69572(8) 0.0258(5) Uani 1 1 d . . . . .
O8 O 0.40199(8) 0.38467(11) 0.65493(7) 0.0191(5) Uani 1 1 d . . . . .
O9 O 0.35518(8) 0.54955(12) 0.65002(8) 0.0247(5) Uani 1 1 d . . . . .
O10 O 0.33691(9) 0.20886(13) 0.56792(8) 0.0317(6) Uani 1 1 d . . . . .
C1 C 0.44501(11) 0.58613(16) 0.51599(10) 0.0189(7) Uani 1 1 d . . . . .
H1A H 0.477580 0.584737 0.525894 0.023 Uiso 1 1 calc R . . . .
H1B H 0.441293 0.627092 0.497152 0.023 Uiso 1 1 calc R . . . .
C2 C 0.43521(11) 0.52280(16) 0.48932(10) 0.0182(6) Uani 1 1 d . . . . .
H2A H 0.404110 0.526001 0.475969 0.022 Uiso 1 1 calc R . . . .
H2B H 0.458301 0.518231 0.465640 0.022 Uiso 1 1 calc R . . . .
C3 C 0.42154(12) 0.40277(16) 0.49604(10) 0.0190(7) Uani 1 1 d . . . . .
H3A H 0.438836 0.395716 0.468504 0.023 Uiso 1 1 calc R . . . .
H3B H 0.388221 0.406629 0.489061 0.023 Uiso 1 1 calc R . . . .
C4 C 0.42978(12) 0.34401(16) 0.52674(10) 0.0202(7) Uani 1 1 d . . . . .
H4A H 0.417629 0.301195 0.513607 0.024 Uiso 1 1 calc R . . . .
H4B H 0.463445 0.338158 0.531222 0.024 Uiso 1 1 calc R . . . .
C5 C 0.49746(11) 0.57263(16) 0.62171(10) 0.0166(6) Uani 1 1 d . . . . .
C6 C 0.54278(11) 0.56841(16) 0.63949(10) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.57233(11) 0.62389(16) 0.63331(10) 0.0183(7) Uani 1 1 d . . . . .
H7 H 0.602628 0.620904 0.645125 0.022 Uiso 1 1 calc R . . . .
C8 C 0.56029(11) 0.68388(16) 0.61080(10) 0.0177(7) Uani 1 1 d . . . . .
C9 C 0.51588(11) 0.68718(16) 0.59435(10) 0.0176(6) Uani 1 1 d . . . . .
H9 H 0.506354 0.727119 0.578963 0.021 Uiso 1 1 calc R . . . .
C10 C 0.48456(11) 0.63298(15) 0.59985(10) 0.0158(6) Uani 1 1 d . . . . .
C11 C 0.43528(11) 0.64416(16) 0.58566(10) 0.0175(6) Uani 1 1 d . . . . .
H11A H 0.415668 0.644800 0.612153 0.021 Uiso 1 1 calc R . . . .
H11B H 0.433240 0.690295 0.572197 0.021 Uiso 1 1 calc R . . . .
C12 C 0.55792(11) 0.50600(16) 0.66663(10) 0.0187(7) Uani 1 1 d . . . . .
C13 C 0.52660(12) 0.50101(19) 0.70728(11) 0.0260(8) Uani 1 1 d . . . . .
H13A H 0.494155 0.499547 0.698123 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.531666 0.541176 0.725967 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.534098 0.459135 0.723571 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.55418(13) 0.44026(17) 0.63948(12) 0.0251(7) Uani 1 1 d . . . . .
H14A H 0.522206 0.434321 0.629592 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.563270 0.400773 0.657372 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.574670 0.443586 0.614079 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.60793(12) 0.51138(17) 0.68260(12) 0.0246(7) Uani 1 1 d . . . . .
H15A H 0.615880 0.470188 0.699396 0.037 Uiso 1 1 calc GR . . . .
H15B H 0.611239 0.552055 0.701203 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.628699 0.515356 0.657445 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.59588(12) 0.74163(17) 0.60582(11) 0.0206(7) Uani 1 1 d . . . . .
C17 C 0.63814(12) 0.71457(18) 0.58116(11) 0.0257(8) Uani 1 1 d . . . . .
H17A H 0.651070 0.675088 0.596812 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.661506 0.750895 0.579163 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.628915 0.700413 0.551713 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.61147(14) 0.76636(18) 0.65134(12) 0.0297(8) Uani 1 1 d . . . . .
H18A H 0.584441 0.781473 0.668077 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.633102 0.804760 0.648096 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.626760 0.728560 0.666766 0.045 Uiso 1 1 calc GR . . . .
C19 C 0.57628(13) 0.80302(17) 0.58052(12) 0.0257(8) Uani 1 1 d . . . . .
H19A H 0.566902 0.788099 0.551268 0.039 Uiso 1 1 calc GR . . . .
H19B H 0.600017 0.838733 0.578035 0.039 Uiso 1 1 calc GR . . . .
H19C H 0.549408 0.821474 0.596077 0.039 Uiso 1 1 calc GR . . . .
C20 C 0.31865(11) 0.52034(16) 0.52317(10) 0.0169(6) Uani 1 1 d . . . . .
C21 C 0.28326(11) 0.49263(16) 0.49640(11) 0.0185(7) Uani 1 1 d . . . . .
C22 C 0.27101(11) 0.52868(17) 0.45874(11) 0.0217(7) Uani 1 1 d . . . . .
H22 H 0.247978 0.509366 0.440342 0.026 Uiso 1 1 calc R . . . .
C23 C 0.29038(12) 0.59099(18) 0.44648(11) 0.0240(7) Uani 1 1 d . . . . .
C24 C 0.32387(12) 0.61809(17) 0.47398(11) 0.0218(7) Uani 1 1 d . . . . .
H24 H 0.337825 0.660711 0.466587 0.026 Uiso 1 1 calc R . . . .
C25 C 0.33763(11) 0.58493(16) 0.51193(10) 0.0182(7) Uani 1 1 d . . . . .
C26 C 0.36887(11) 0.62257(16) 0.54306(11) 0.0198(7) Uani 1 1 d . . . . .
H26A H 0.374148 0.669007 0.530863 0.024 Uiso 1 1 calc R . . . .
H26B H 0.351643 0.628660 0.570722 0.024 Uiso 1 1 calc R . . . .
C27 C 0.25870(12) 0.42557(18) 0.50886(12) 0.0251(7) Uani 1 1 d . . . . .
C28 C 0.29262(15) 0.36535(19) 0.50770(16) 0.0403(10) Uani 1 1 d . . . . .
H28A H 0.306449 0.362034 0.478561 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.276144 0.322647 0.514404 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.317021 0.372771 0.529401 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.23728(13) 0.4323(2) 0.55459(12) 0.0335(9) Uani 1 1 d . . . . .
H29A H 0.222608 0.388806 0.562760 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.214041 0.468949 0.554402 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.261542 0.443512 0.575766 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.21908(14) 0.4077(2) 0.47737(13) 0.0372(10) Uani 1 1 d . . . . .
H30A H 0.231259 0.403640 0.447617 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.195673 0.444060 0.478291 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.205057 0.363989 0.486128 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.27592(13) 0.6311(2) 0.40552(12) 0.0313(8) Uani 1 1 d . . . . .
C32 C 0.31695(15) 0.6361(2) 0.37409(12) 0.0381(10) Uani 1 1 d . . . . .
H32A H 0.342994 0.658376 0.388890 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.308044 0.663304 0.348499 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.326088 0.589922 0.364758 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.26175(16) 0.7042(2) 0.41861(14) 0.0463(12) Uani 1 1 d . . . . .
H33A H 0.238215 0.701981 0.441591 0.069 Uiso 1 1 calc GR . . . .
H33B H 0.249107 0.728129 0.393126 0.069 Uiso 1 1 calc GR . . . .
H33C H 0.288858 0.729040 0.429470 0.069 Uiso 1 1 calc GR . . . .
C34 C 0.2349(2) 0.5977(3) 0.38227(17) 0.074(2) Uani 1 1 d . . . . .
H34A H 0.244065 0.552540 0.371045 0.111 Uiso 1 1 calc GR . . . .
H34B H 0.224955 0.626888 0.357956 0.111 Uiso 1 1 calc GR . . . .
H34C H 0.209244 0.592116 0.402924 0.111 Uiso 1 1 calc GR . . . .
C35 C 0.30795(12) 0.57299(18) 0.64813(12) 0.0267(8) Uani 1 1 d . . . . .
H35A H 0.288460 0.547632 0.669259 0.032 Uiso 1 1 calc R . . . .
H35B H 0.295034 0.566725 0.618458 0.032 Uiso 1 1 calc R . . . .
C36 C 0.31043(13) 0.64832(19) 0.65986(13) 0.0308(8) Uani 1 1 d . . . . .
H36A H 0.281836 0.663438 0.674808 0.037 Uiso 1 1 calc R . . . .
H36B H 0.315183 0.676926 0.633511 0.037 Uiso 1 1 calc R . . . .
C37 C 0.35232(14) 0.6527(2) 0.69061(14) 0.0411(10) Uani 1 1 d . . . . .
H37A H 0.374314 0.688316 0.680604 0.049 Uiso 1 1 calc R . . . .
H37B H 0.342426 0.663626 0.720770 0.049 Uiso 1 1 calc R . . . .
C38 C 0.37419(14) 0.5818(2) 0.68850(12) 0.0374(10) Uani 1 1 d . . . . .
H38A H 0.408236 0.585486 0.686180 0.045 Uiso 1 1 calc R . . . .
H38B H 0.366474 0.554910 0.714950 0.045 Uiso 1 1 calc R . . . .
C39 C 0.41159(12) 0.15614(17) 0.71391(11) 0.0218(7) Uani 1 1 d . . . . .
H39A H 0.443433 0.137803 0.711775 0.026 Uiso 1 1 calc R . . . .
H39B H 0.394705 0.128425 0.735830 0.026 Uiso 1 1 calc R . . . .
C40 C 0.41354(13) 0.23034(18) 0.72912(11) 0.0263(8) Uani 1 1 d . . . . .
H40A H 0.381913 0.248567 0.733444 0.032 Uiso 1 1 calc R . . . .
H40B H 0.430518 0.233755 0.757104 0.032 Uiso 1 1 calc R . . . .
C41 C 0.45261(13) 0.33656(18) 0.70781(12) 0.0285(8) Uani 1 1 d . . . . .
H41A H 0.480635 0.348433 0.690854 0.034 Uiso 1 1 calc R . . . .
H41B H 0.460774 0.337256 0.739199 0.034 Uiso 1 1 calc R . . . .
C42 C 0.41566(13) 0.38840(18) 0.69911(11) 0.0261(8) Uani 1 1 d . . . . .
H42A H 0.388740 0.379409 0.718235 0.031 Uiso 1 1 calc R . . . .
H42B H 0.427415 0.435041 0.705657 0.031 Uiso 1 1 calc R . . . .
C43 C 0.29883(11) 0.23794(16) 0.69583(10) 0.0179(6) Uani 1 1 d . . . . .
C44 C 0.26535(11) 0.27189(17) 0.72187(11) 0.0198(7) Uani 1 1 d . . . . .
C45 C 0.24604(11) 0.23619(17) 0.75703(10) 0.0196(7) Uani 1 1 d . . . . .
H45 H 0.224053 0.259441 0.774708 0.024 Uiso 1 1 calc R . . . .
C46 C 0.25715(11) 0.16822(17) 0.76779(10) 0.0192(7) Uani 1 1 d . . . . .
C47 C 0.28936(11) 0.13587(17) 0.74119(11) 0.0205(7) Uani 1 1 d . . . . .
H47 H 0.297838 0.089762 0.747449 0.025 Uiso 1 1 calc R . . . .
C48 C 0.30958(11) 0.16864(16) 0.70580(11) 0.0194(7) Uani 1 1 d . . . . .
C49 C 0.33960(11) 0.12776(16) 0.67543(11) 0.0207(7) Uani 1 1 d . . . . .
H49A H 0.339120 0.079320 0.685263 0.025 Uiso 1 1 calc R . . . .
H49B H 0.325377 0.129134 0.646041 0.025 Uiso 1 1 calc R . . . .
C50 C 0.24929(12) 0.34506(17) 0.71080(12) 0.0244(7) Uani 1 1 d . . . . .
C51 C 0.22792(14) 0.3455(2) 0.66477(13) 0.0361(9) Uani 1 1 d . . . . .
H51A H 0.201086 0.314789 0.664116 0.054 Uiso 1 1 calc GR . . . .
H51B H 0.250935 0.329731 0.643528 0.054 Uiso 1 1 calc GR . . . .
H51C H 0.218139 0.392266 0.657351 0.054 Uiso 1 1 calc GR . . . .
C52 C 0.29046(14) 0.39518(18) 0.71294(15) 0.0372(10) Uani 1 1 d . . . . .
H52A H 0.279530 0.442082 0.707595 0.056 Uiso 1 1 calc GR . . . .
H52B H 0.313288 0.382642 0.690671 0.056 Uiso 1 1 calc GR . . . .
H52C H 0.304759 0.392694 0.741908 0.056 Uiso 1 1 calc GR . . . .
C53 C 0.21254(14) 0.37207(19) 0.74244(13) 0.0324(9) Uani 1 1 d . . . . .
H53A H 0.185647 0.341463 0.741987 0.049 Uiso 1 1 calc GR . . . .
H53B H 0.203088 0.418339 0.733543 0.049 Uiso 1 1 calc GR . . . .
H53C H 0.225379 0.373684 0.772038 0.049 Uiso 1 1 calc GR . . . .
C54 C 0.23655(12) 0.13012(17) 0.80699(11) 0.0221(7) Uani 1 1 d . . . . .
C55 C 0.19422(12) 0.16695(19) 0.82565(12) 0.0280(8) Uani 1 1 d . . . . .
H55A H 0.203264 0.212592 0.836100 0.042 Uiso 1 1 calc GR . . . .
H55B H 0.181585 0.140182 0.849985 0.042 Uiso 1 1 calc GR . . . .
H55C H 0.170691 0.171667 0.802821 0.042 Uiso 1 1 calc GR . . . .
C56 C 0.22185(13) 0.05719(19) 0.79361(12) 0.0304(8) Uani 1 1 d . . . . .
H56A H 0.201415 0.059674 0.768135 0.046 Uiso 1 1 calc GR . . . .
H56B H 0.205433 0.035294 0.817898 0.046 Uiso 1 1 calc GR . . . .
H56C H 0.249339 0.030122 0.786272 0.046 Uiso 1 1 calc GR . . . .
C57 C 0.27349(14) 0.1254(2) 0.84290(12) 0.0346(9) Uani 1 1 d . . . . .
H57A H 0.300321 0.100064 0.831828 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.260683 0.101328 0.868277 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.283033 0.171752 0.851513 0.052 Uiso 1 1 calc GR . . . .
C58 C 0.47917(11) 0.15575(16) 0.61159(10) 0.0182(7) Uani 1 1 d . . . . .
C59 C 0.52697(11) 0.15678(16) 0.60180(10) 0.0179(6) Uani 1 1 d . . . . .
C60 C 0.55474(11) 0.10578(16) 0.61983(11) 0.0200(7) Uani 1 1 d . . . . .
H60 H 0.586986 0.107594 0.614065 0.024 Uiso 1 1 calc R . . . .
C61 C 0.53841(11) 0.05226(16) 0.64576(10) 0.0191(7) Uani 1 1 d . . . . .
C62 C 0.49144(12) 0.05138(16) 0.65396(11) 0.0206(7) Uani 1 1 d . . . . .
H62 H 0.478982 0.015810 0.671642 0.025 Uiso 1 1 calc R . . . .
C63 C 0.46181(11) 0.10115(16) 0.63706(11) 0.0190(7) Uani 1 1 d . . . . .
C64 C 0.41093(11) 0.09461(16) 0.64402(11) 0.0211(7) Uani 1 1 d . . . . .
H64A H 0.404858 0.049628 0.657971 0.025 Uiso 1 1 calc R . . . .
H64B H 0.395697 0.094066 0.615072 0.025 Uiso 1 1 calc R . . . .
C65 C 0.54736(12) 0.21218(17) 0.57191(11) 0.0216(7) Uani 1 1 d . . . . .
C66 C 0.54030(13) 0.28346(17) 0.59249(11) 0.0273(8) Uani 1 1 d . . . . .
H66A H 0.507144 0.292782 0.595334 0.041 Uiso 1 1 calc GR . . . .
H66B H 0.554507 0.318494 0.573831 0.041 Uiso 1 1 calc GR . . . .
H66C H 0.554761 0.284548 0.621425 0.041 Uiso 1 1 calc GR . . . .
C67 C 0.52346(13) 0.20825(18) 0.52713(11) 0.0263(8) Uani 1 1 d . . . . .
H67A H 0.530670 0.164136 0.513303 0.039 Uiso 1 1 calc GR . . . .
H67B H 0.534533 0.245803 0.508566 0.039 Uiso 1 1 calc GR . . . .
H67C H 0.489935 0.212303 0.530993 0.039 Uiso 1 1 calc GR . . . .
C68 C 0.59918(13) 0.2022(2) 0.56408(14) 0.0351(9) Uani 1 1 d . . . . .
H68A H 0.615692 0.205101 0.591961 0.053 Uiso 1 1 calc GR . . . .
H68B H 0.610500 0.238099 0.544349 0.053 Uiso 1 1 calc GR . . . .
H68C H 0.604541 0.157023 0.550901 0.053 Uiso 1 1 calc GR . . . .
C69 C 0.57140(12) -0.00101(17) 0.66534(11) 0.0218(7) Uani 1 1 d . . . . .
C70 C 0.60878(13) -0.02123(19) 0.63226(13) 0.0323(9) Uani 1 1 d . . . . .
H70A H 0.594104 -0.038058 0.605475 0.048 Uiso 1 1 calc GR . . . .
H70B H 0.628249 -0.057486 0.644696 0.048 Uiso 1 1 calc GR . . . .
H70C H 0.627889 0.018947 0.625461 0.048 Uiso 1 1 calc GR . . . .
C71 C 0.54588(13) -0.06636(18) 0.67958(13) 0.0306(8) Uani 1 1 d . . . . .
H71A H 0.523295 -0.054878 0.702288 0.046 Uiso 1 1 calc GR . . . .
H71B H 0.568195 -0.099597 0.691143 0.046 Uiso 1 1 calc GR . . . .
H71C H 0.529860 -0.086361 0.654414 0.046 Uiso 1 1 calc GR . . . .
C72 C 0.59446(14) 0.0291(2) 0.70598(13) 0.0335(9) Uani 1 1 d . . . . .
H72A H 0.611839 0.070447 0.697910 0.050 Uiso 1 1 calc GR . . . .
H72B H 0.615602 -0.004849 0.718579 0.050 Uiso 1 1 calc GR . . . .
H72C H 0.570727 0.041140 0.727507 0.050 Uiso 1 1 calc GR . . . .
C73 C 0.35404(16) 0.1760(2) 0.52893(13) 0.0437(11) Uani 1 1 d . . . . .
H73A H 0.386930 0.163077 0.532468 0.052 Uiso 1 1 calc R . . . .
H73B H 0.351174 0.207036 0.503474 0.052 Uiso 1 1 calc R . . . .
C74 C 0.32465(19) 0.1133(3) 0.52288(18) 0.0637(15) Uani 1 1 d . . . . .
H74A H 0.342092 0.071388 0.530807 0.076 Uiso 1 1 calc R . . . .
H74B H 0.314381 0.109329 0.492142 0.076 Uiso 1 1 calc R . . . .
C75 C 0.2839(2) 0.1228(3) 0.5526(2) 0.0709(17) Uani 1 1 d . . . . .
H75A H 0.254634 0.117051 0.536356 0.085 Uiso 1 1 calc R . . . .
H75B H 0.284778 0.088878 0.576737 0.085 Uiso 1 1 calc R . . . .
C76 C 0.28801(14) 0.1941(2) 0.57006(15) 0.0388(10) Uani 1 1 d . . . . .
H76A H 0.270186 0.226833 0.551908 0.047 Uiso 1 1 calc R . . . .
H76B H 0.276686 0.196668 0.600520 0.047 Uiso 1 1 calc R . . . .
C77 C 0.56861(14) 0.3152(2) 0.78344(14) 0.0350(9) Uani 1 1 d . . . . .
C78 C 0.58002(15) 0.2954(2) 0.74139(14) 0.0405(10) Uani 1 1 d . . . . .
H78 H 0.599309 0.324112 0.724155 0.049 Uiso 1 1 calc R . . . .
C79 C 0.56372(16) 0.2343(3) 0.72410(14) 0.0456(11) Uani 1 1 d . . . . .
H79 H 0.571724 0.221510 0.695142 0.055 Uiso 1 1 calc R . . . .
C80 C 0.53582(15) 0.1920(2) 0.74894(15) 0.0418(10) Uani 1 1 d . . . . .
H80 H 0.524895 0.149870 0.737197 0.050 Uiso 1 1 calc R . . . .
C81 C 0.52392(14) 0.2110(2) 0.79063(15) 0.0394(10) Uani 1 1 d . . . . .
H81 H 0.504718 0.182097 0.807843 0.047 Uiso 1 1 calc R . . . .
C82 C 0.53997(14) 0.2720(2) 0.80728(14) 0.0391(10) Uani 1 1 d . . . . .
H82 H 0.531208 0.284974 0.836011 0.047 Uiso 1 1 calc R . . . .
C83 C 0.58723(17) 0.3810(2) 0.80278(17) 0.0516(12) Uani 1 1 d . . . . .
H83A H 0.616019 0.371296 0.818484 0.077 Uiso 1 1 calc GR . . . .
H83B H 0.564457 0.400215 0.823066 0.077 Uiso 1 1 calc GR . . . .
H83C H 0.593292 0.414021 0.779338 0.077 Uiso 1 1 calc GR . . . .
C1S C 0.4678(8) 1.0074(9) 0.5260(8) 0.253(7) Uiso 0.5 1 d . . P A 1
H1S H 0.486477 1.043665 0.515048 0.304 Uiso 0.5 1 calc R . P A 1
C2S C 0.4258(9) 0.9923(10) 0.5061(6) 0.253(7) Uiso 0.5 1 d G . P A 1
H2S H 0.415807 1.018271 0.481545 0.304 Uiso 0.5 1 calc R . P A 1
C3S C 0.3985(6) 0.9392(11) 0.5220(6) 0.253(7) Uiso 0.5 1 d DG . P A 1
H3S H 0.369777 0.928907 0.508402 0.304 Uiso 0.5 1 calc R . P A 1
C4S C 0.4131(6) 0.9012(8) 0.5579(6) 0.253(7) Uiso 0.5 1 d DG . P A 1
C5S C 0.4551(7) 0.9163(10) 0.5778(6) 0.253(7) Uiso 0.5 1 d DG . P A 1
H5S H 0.465088 0.890330 0.602267 0.304 Uiso 0.5 1 calc R . P A 1
C6S C 0.4824(6) 0.9694(12) 0.5618(8) 0.253(7) Uiso 0.5 1 d G . P A 1
H6S H 0.511118 0.979693 0.575410 0.304 Uiso 0.5 1 calc R . P A 1
C7S C 0.3844(9) 0.8424(12) 0.5759(9) 0.253(7) Uiso 0.5 1 d D . P A 1
H7SA H 0.375839 0.852315 0.606250 0.380 Uiso 0.5 1 calc GR . P A 1
H7SB H 0.402421 0.799800 0.574849 0.380 Uiso 0.5 1 calc GR . P A 1
H7SC H 0.356283 0.837004 0.558344 0.380 Uiso 0.5 1 calc GR . P A 1
C6SA C 0.3820(4) 0.9022(8) 0.5730(5) 0.157(3) Uiso 0.5 1 d . . P B 2
H6SA H 0.350351 0.891988 0.577902 0.189 Uiso 0.5 1 calc R . P B 2
C1SA C 0.4160(6) 0.8565(6) 0.5867(4) 0.157(3) Uiso 0.5 1 d G . P B 2
H1SA H 0.407482 0.815018 0.600983 0.189 Uiso 0.5 1 calc R . P B 2
C2SA C 0.4624(5) 0.8715(7) 0.5796(5) 0.157(3) Uiso 0.5 1 d G . P B 2
H2SA H 0.485559 0.840211 0.588999 0.189 Uiso 0.5 1 calc R . P B 2
C3SA C 0.4748(4) 0.9321(8) 0.5588(5) 0.157(3) Uiso 0.5 1 d DG . P B 2
H3SA H 0.506506 0.942372 0.553933 0.189 Uiso 0.5 1 calc R . P B 2
C4SA C 0.4409(5) 0.9779(6) 0.5451(3) 0.157(3) Uiso 0.5038 1 d DG . P B 2
C5SA C 0.3945(4) 0.9629(7) 0.5522(4) 0.157(3) Uiso 0.5 1 d DG . P B 2
H5SA H 0.371298 0.994151 0.542836 0.189 Uiso 0.5 1 calc R . P B 2
C7SA C 0.4479(6) 1.0419(8) 0.5231(6) 0.157(3) Uiso 0.5 1 d D . P B 2
H7SD H 0.480749 1.053991 0.524064 0.236 Uiso 0.5 1 calc GR . P B 2
H7SE H 0.429756 1.077798 0.537558 0.236 Uiso 0.5 1 calc GR . P B 2
H7SF H 0.437947 1.037619 0.492627 0.236 Uiso 0.5 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 La2 3.9762(3) . ?
La1 N1 2.766(3) . ?
La1 O1 2.300(2) . ?
La1 O2 2.318(2) . ?
La1 O3 2.645(2) . ?
La1 O4 2.423(2) . ?
La1 O8 2.421(2) . ?
La1 O9 2.612(2) . ?
C6SAb H6SA 0.9500 . ?
C6SAb C1SA 1.3900 . ?
C1SAb H1SA 0.9500 . ?
C1SAb C2SA 1.3900 . ?
C2SAb H2SA 0.9500 . ?
C2SAb C3SA 1.3900 . ?
C3SAb H3SA 0.9500 . ?
C3SAb C4SA 1.3900 . ?
C6SAb C5SA 1.3900 . ?
C4SAb C5SA 1.3900 . ?
C5SAb H5SA 0.9500 . ?
C4SAb C7SA 1.430(15) . ?
C7SAb H7SD 0.9800 . ?
C7SAb H7SE 0.9800 . ?
C7SAb H7SF 0.9800 . ?
La2 N2 2.778(3) . ?
La2 O4 2.436(2) . ?
La2 O5 2.337(2) . ?
La2 O6 2.316(2) . ?
La2 O7 2.591(2) . ?
La2 O8 2.438(2) . ?
La2 O10 2.594(2) . ?
N1 C1 1.469(4) . ?
N1 C11 1.500(4) . ?
N1 C26 1.486(4) . ?
N2 C39 1.476(4) . ?
N2 C49 1.482(4) . ?
N2 C64 1.497(4) . ?
O1 C5 1.331(4) . ?
O2 C20 1.332(4) . ?
O3 C2 1.439(4) . ?
O3 C3 1.449(4) . ?
O4 C4 1.414(4) . ?
O5 C43 1.327(4) . ?
O6 C58 1.335(4) . ?
O7 C40 1.434(4) . ?
O7 C41 1.449(4) . ?
O8 C42 1.411(4) . ?
O9 C35 1.441(4) . ?
O9 C38 1.444(4) . ?
O10 C73 1.442(5) . ?
O10 C76 1.445(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.500(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.422(4) . ?
C5 C10 1.403(4) . ?
C6 C7 1.390(4) . ?
C6 C12 1.536(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(4) . ?
C8 C9 1.381(5) . ?
C8 C16 1.532(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(4) . ?
C10 C11 1.506(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.543(5) . ?
C12 C14 1.530(4) . ?
C12 C15 1.531(4) . ?
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 1.530(5) . ?
C16 C18 1.542(5) . ?
C16 C19 1.533(5) . ?
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 C21 1.418(4) . ?
C20 C25 1.415(4) . ?
C21 C22 1.396(5) . ?
C21 C27 1.534(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(5) . ?
C23 C24 1.388(5) . ?
C23 C31 1.535(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 C26 1.504(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(5) . ?
C27 C29 1.537(5) . ?
C27 C30 1.538(5) . ?
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(6) . ?
C31 C33 1.534(6) . ?
C31 C34 1.530(6) . ?
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 1.511(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.537(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.519(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.494(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.418(4) . ?
C43 C48 1.418(4) . ?
C44 C45 1.398(5) . ?
C44 C50 1.536(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.401(5) . ?
C46 C47 1.389(5) . ?
C46 C54 1.532(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(4) . ?
C48 C49 1.501(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.539(5) . ?
C50 C52 1.541(5) . ?
C50 C53 1.531(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 C55 1.529(5) . ?
C54 C56 1.538(5) . ?
C54 C57 1.536(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.415(5) . ?
C58 C63 1.411(4) . ?
C59 C60 1.391(5) . ?
C59 C65 1.533(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(4) . ?
C61 C62 1.382(5) . ?
C61 C69 1.531(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(4) . ?
C63 C64 1.493(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.538(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 C70 1.533(5) . ?
C69 C71 1.534(5) . ?
C69 C72 1.529(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.498(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.500(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.493(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.384(6) . ?
C77 C82 1.389(6) . ?
C77 C83 1.509(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.384(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.381(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.373(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.373(6) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 La1 La2 162.81(5) . . ?
O1 La1 La2 115.11(5) . . ?
O1 La1 N1 71.86(7) . . ?
O1 La1 O2 144.17(8) . . ?
O1 La1 O3 92.84(7) . . ?
O1 La1 O4 119.31(8) . . ?
O1 La1 O8 91.60(8) . . ?
O1 La1 O9 85.93(8) . . ?
O2 La1 La2 100.64(6) . . ?
O2 La1 N1 74.47(8) . . ?
O2 La1 O3 82.46(7) . . ?
O2 La1 O4 91.03(8) . . ?
O2 La1 O8 118.60(8) . . ?
O2 La1 O9 77.22(8) . . ?
O3 La1 La2 100.32(4) . . ?
O3 La1 N1 62.93(7) . . ?
O4 La1 La2 35.20(5) . . ?
O4 La1 N1 127.65(7) . . ?
O4 La1 O3 65.45(7) . . ?
O4 La1 O9 144.85(8) . . ?
O8 La1 La2 35.22(5) . . ?
O8 La1 N1 160.64(7) . . ?
C4SAb C5SAb C6SA 120.0 . . ?
C5SAb C6SAb H6SA 120.0 . . ?
O8 La1 O3 129.81(7) . . ?
O8 La1 O4 68.98(7) . . ?
O8 La1 O9 87.61(7) . . ?
O9 La1 La2 114.04(5) . . ?
O9 La1 N1 81.37(8) . . ?
O9 La1 O3 142.57(7) . . ?
N2 La2 La1 159.81(5) . . ?
O4 La2 La1 34.98(5) . . ?
O4 La2 N2 161.24(7) . . ?
C1SAb C6SAb H6SA 120.0 . . ?
C3SAb C2SAb C1SA 120.0 . . ?
C6SAb C1SAb H1SA 120.0 . . ?
C2SAb C1SAb H1SA 120.0 . . ?
C6SAb C1SAb C2SA 120.0 . . ?
C1SAb C2SAb H2SA 120.0 . . ?
C3SAb C2SAb H2SA 120.0 . . ?
C4SAb C3SAb H3SA 120.0 . . ?
C2SAb C3SAb H3SA 120.0 . . ?
C2SAb C3SAb C4SA 120.0 . . ?
C3SAb C4SAb C5SA 120.0 . . ?
C1SAb C6SAb C5SA 120.0 . . ?
C4SAb C5SAb H5SA 120.0 . . ?
C6SAb C5SAb H5SA 120.0 . . ?
C5SAb C4SAb C7SA 113.2(7) . . ?
C3SAb C4SAb C7SA 126.8(7) . . ?
C4SAb C7SAb H7SD 109.5 . . ?
C4SAb C7SAb H7SE 109.5 . . ?
H7SDb C7SAb H7SE 109.5 . . ?
H7SEb C7SAb H7SF 109.5 . . ?
H7SDb C7SAb H7SF 109.5 . . ?
C4SAb C7SAb H7SF 109.5 . . ?
H7SAa C7SA H7SB 109.5 . . ?
H7SAa C7SA H7SC 109.5 . . ?
H7SBa C7SA H7SC 109.5 . . ?
O4 La2 O7 120.00(7) . . ?
O4 La2 O8 68.50(7) . . ?
O4 La2 O10 88.59(8) . . ?
O5 La2 La1 101.95(5) . . ?
O5 La2 N2 72.40(8) . . ?
O5 La2 O4 124.31(8) . . ?
O5 La2 O7 91.25(8) . . ?
O5 La2 O8 87.24(8) . . ?
O5 La2 O10 79.05(8) . . ?
O6 La2 La1 114.62(6) . . ?
O6 La2 N2 73.17(8) . . ?
O6 La2 O4 88.50(8) . . ?
O6 La2 O5 143.42(8) . . ?
O6 La2 O7 83.99(8) . . ?
O6 La2 O8 123.08(8) . . ?
O6 La2 O10 86.94(8) . . ?
O7 La2 La1 98.28(5) . . ?
O7 La2 N2 63.10(8) . . ?
O7 La2 O10 149.61(8) . . ?
O8 La2 La1 34.95(5) . . ?
O8 La2 N2 124.90(7) . . ?
O8 La2 O7 66.94(7) . . ?
O8 La2 O10 139.94(8) . . ?
O10 La2 La1 111.84(6) . . ?
O10 La2 N2 86.52(8) . . ?
C1 N1 La1 112.20(18) . . ?
C1 N1 C11 109.9(2) . . ?
C1 N1 C26 112.6(2) . . ?
C11 N1 La1 108.60(17) . . ?
C26 N1 La1 108.78(18) . . ?
C26 N1 C11 104.4(2) . . ?
C39 N2 La2 112.29(18) . . ?
C39 N2 C49 112.3(3) . . ?
C39 N2 C64 111.2(3) . . ?
C49 N2 La2 107.49(18) . . ?
C49 N2 C64 105.2(2) . . ?
C64 N2 La2 108.00(18) . . ?
C5 O1 La1 146.4(2) . . ?
C20 O2 La1 140.9(2) . . ?
C2 O3 La1 120.61(17) . . ?
C2 O3 C3 111.0(2) . . ?
C3 O3 La1 109.72(17) . . ?
La1 O4 La2 109.82(8) . . ?
C4 O4 La1 120.54(18) . . ?
C4 O4 La2 128.04(18) . . ?
C43 O5 La2 143.8(2) . . ?
C58 O6 La2 139.2(2) . . ?
C40 O7 La2 111.55(19) . . ?
C40 O7 C41 116.0(3) . . ?
C41 O7 La2 111.34(19) . . ?
La1 O8 La2 109.83(8) . . ?
C42 O8 La1 131.42(19) . . ?
C42 O8 La2 117.54(18) . . ?
C35 O9 La1 130.9(2) . . ?
C35 O9 C38 104.8(3) . . ?
C38 O9 La1 124.3(2) . . ?
C73 O10 La2 123.3(2) . . ?
C73 O10 C76 106.6(3) . . ?
C76 O10 La2 129.9(2) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C2 113.6(3) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
O3 C2 C1 108.0(2) . . ?
O3 C2 H2A 110.1 . . ?
O3 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O3 C3 H3A 110.4 . . ?
O3 C3 H3B 110.4 . . ?
O3 C3 C4 106.8(2) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
O4 C4 C3 111.5(3) . . ?
O4 C4 H4A 109.3 . . ?
O4 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O1 C5 C6 122.4(3) . . ?
O1 C5 C10 119.1(3) . . ?
C10 C5 C6 118.4(3) . . ?
C5 C6 C12 121.0(3) . . ?
C7 C6 C5 118.0(3) . . ?
C7 C6 C12 120.9(3) . . ?
C6 C7 H7 117.9 . . ?
C6 C7 C8 124.2(3) . . ?
C8 C7 H7 117.9 . . ?
C7 C8 C16 119.6(3) . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 C16 123.7(3) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C11 120.7(3) . . ?
C9 C10 C5 121.1(3) . . ?
C9 C10 C11 117.9(3) . . ?
N1 C11 C10 117.5(3) . . ?
N1 C11 H11A 107.9 . . ?
N1 C11 H11B 107.9 . . ?
C10 C11 H11A 107.9 . . ?
C10 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C6 C12 C13 108.6(3) . . ?
C14 C12 C6 110.3(3) . . ?
C14 C12 C13 110.1(3) . . ?
C14 C12 C15 107.3(3) . . ?
C15 C12 C6 112.8(3) . . ?
C15 C12 C13 107.5(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 . . ?
C8 C16 C18 109.6(3) . . ?
C8 C16 C19 112.0(3) . . ?
C17 C16 C8 109.5(3) . . ?
C17 C16 C18 108.7(3) . . ?
C17 C16 C19 108.3(3) . . ?
C19 C16 C18 108.8(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 . . ?
O2 C20 C21 123.1(3) . . ?
O2 C20 C25 118.4(3) . . ?
C25 C20 C21 118.5(3) . . ?
C20 C21 C27 120.9(3) . . ?
C22 C21 C20 118.0(3) . . ?
C22 C21 C27 121.1(3) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 C21 124.1(3) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C31 123.7(3) . . ?
C24 C23 C22 116.7(3) . . ?
C24 C23 C31 119.5(3) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.1(3) . . ?
C25 C24 H24 118.9 . . ?
C20 C25 C26 120.8(3) . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 C26 118.5(3) . . ?
N1 C26 C25 119.9(3) . . ?
N1 C26 H26A 107.4 . . ?
N1 C26 H26B 107.4 . . ?
C25 C26 H26A 107.4 . . ?
C25 C26 H26B 107.4 . . ?
H26A C26 H26B 106.9 . . ?
C21 C27 C29 109.9(3) . . ?
C21 C27 C30 112.4(3) . . ?
C28 C27 C21 110.5(3) . . ?
C28 C27 C29 110.2(3) . . ?
C28 C27 C30 106.9(3) . . ?
C29 C27 C30 106.9(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 . . ?
C32 C31 C23 109.6(3) . . ?
C32 C31 C33 108.2(3) . . ?
C33 C31 C23 109.3(3) . . ?
C34 C31 C23 112.1(3) . . ?
C34 C31 C32 109.7(4) . . ?
C34 C31 C33 108.0(4) . . ?
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 . . ?
O9 C35 H35A 110.8 . . ?
O9 C35 H35B 110.8 . . ?
O9 C35 C36 104.6(3) . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C35 C36 C37 103.7(3) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 C36 104.6(3) . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
O9 C38 C37 105.7(3) . . ?
O9 C38 H38A 110.6 . . ?
O9 C38 H38B 110.6 . . ?
C37 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
N2 C39 H39A 109.2 . . ?
N2 C39 H39B 109.2 . . ?
N2 C39 C40 112.1(3) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
O7 C40 C39 106.9(3) . . ?
O7 C40 H40A 110.3 . . ?
O7 C40 H40B 110.3 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
O7 C41 H41A 109.6 . . ?
O7 C41 H41B 109.6 . . ?
O7 C41 C42 110.5(3) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
O8 C42 C41 109.7(3) . . ?
O8 C42 H42A 109.7 . . ?
O8 C42 H42B 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O5 C43 C44 123.6(3) . . ?
O5 C43 C48 118.3(3) . . ?
C48 C43 C44 118.2(3) . . ?
C43 C44 C50 121.0(3) . . ?
C45 C44 C43 118.3(3) . . ?
C45 C44 C50 120.7(3) . . ?
C44 C45 H45 118.0 . . ?
C44 C45 C46 124.0(3) . . ?
C46 C45 H45 118.0 . . ?
C45 C46 C54 123.5(3) . . ?
C47 C46 C45 116.4(3) . . ?
C47 C46 C54 120.1(3) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 C46 122.2(3) . . ?
C48 C47 H47 118.9 . . ?
C43 C48 C49 119.9(3) . . ?
C47 C48 C43 120.9(3) . . ?
C47 C48 C49 119.0(3) . . ?
N2 C49 C48 117.3(3) . . ?
N2 C49 H49A 108.0 . . ?
N2 C49 H49B 108.0 . . ?
C48 C49 H49A 108.0 . . ?
C48 C49 H49B 108.0 . . ?
H49A C49 H49B 107.2 . . ?
C44 C50 C51 109.2(3) . . ?
C44 C50 C52 110.1(3) . . ?
C51 C50 C52 110.2(3) . . ?
C53 C50 C44 112.9(3) . . ?
C53 C50 C51 107.4(3) . . ?
C53 C50 C52 107.0(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 . . ?
C46 C54 C56 110.2(3) . . ?
C46 C54 C57 108.6(3) . . ?
C55 C54 C46 112.2(3) . . ?
C55 C54 C56 108.1(3) . . ?
C55 C54 C57 108.5(3) . . ?
C57 C54 C56 109.1(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O6 C58 C59 123.1(3) . . ?
O6 C58 C63 118.5(3) . . ?
C63 C58 C59 118.4(3) . . ?
C58 C59 C65 120.8(3) . . ?
C60 C59 C58 118.0(3) . . ?
C60 C59 C65 121.1(3) . . ?
C59 C60 H60 117.8 . . ?
C59 C60 C61 124.4(3) . . ?
C61 C60 H60 117.8 . . ?
C60 C61 C69 121.2(3) . . ?
C62 C61 C60 116.5(3) . . ?
C62 C61 C69 122.2(3) . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C63 121.9(3) . . ?
C63 C62 H62 119.0 . . ?
C58 C63 C64 119.6(3) . . ?
C62 C63 C58 120.7(3) . . ?
C62 C63 C64 119.6(3) . . ?
N2 C64 H64A 108.2 . . ?
N2 C64 H64B 108.2 . . ?
C63 C64 N2 116.5(3) . . ?
C63 C64 H64A 108.2 . . ?
C63 C64 H64B 108.2 . . ?
H64A C64 H64B 107.3 . . ?
C59 C65 C66 109.8(3) . . ?
C59 C65 C67 108.9(3) . . ?
C67 C65 C66 110.5(3) . . ?
C68 C65 C59 112.4(3) . . ?
C68 C65 C66 108.0(3) . . ?
C68 C65 C67 107.1(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 . . ?
C61 C69 C70 110.8(3) . . ?
C61 C69 C71 111.9(3) . . ?
C70 C69 C71 108.3(3) . . ?
C72 C69 C61 109.3(3) . . ?
C72 C69 C70 109.2(3) . . ?
C72 C69 C71 107.3(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O10 C73 H73A 110.6 . . ?
O10 C73 H73B 110.6 . . ?
O10 C73 C74 105.6(3) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
C73 C74 H74A 110.6 . . ?
C73 C74 H74B 110.6 . . ?
C73 C74 C75 105.7(4) . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 H74A 110.6 . . ?
C75 C74 H74B 110.6 . . ?
C74 C75 H75A 110.6 . . ?
C74 C75 H75B 110.6 . . ?
H75A C75 H75B 108.7 . . ?
C76 C75 C74 105.6(4) . . ?
C76 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
O10 C76 C75 104.2(4) . . ?
O10 C76 H76A 110.9 . . ?
O10 C76 H76B 110.9 . . ?
C75 C76 H76A 110.9 . . ?
C75 C76 H76B 110.9 . . ?
H76A C76 H76B 108.9 . . ?
C78 C77 C82 117.5(4) . . ?
C78 C77 C83 121.1(4) . . ?
C82 C77 C83 121.4(4) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 C77 120.9(4) . . ?
C79 C78 H78 119.5 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0(4) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.9(4) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.5(4) . . ?
C82 C81 H81 120.2 . . ?
C77 C82 H82 119.0 . . ?
C81 C82 C77 122.1(4) . . ?
C81 C82 H82 119.0 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b180107f_0m
_database_code_depnum_ccdc_archive 'CCDC 1853071'
loop_
_audit_author_name
_audit_author_address
'ly Hua'
;Soochow University
China
;
_audit_update_record             
;
2018-07-03 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2018-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H134 La2 N2 O12 Zn, 4(C4 H8 O)'
_chemical_formula_sum            'C106 H166 La2 N2 O16 Zn'
_chemical_formula_weight         2067.59
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.652(2)
_cell_length_b                   19.351(3)
_cell_length_c                   20.081(3)
_cell_angle_alpha                96.633(4)
_cell_angle_beta                 97.800(4)
_cell_angle_gamma                111.422(4)
_cell_volume                     5519.1(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            317522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19006
_reflns_number_total             25376
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         25376
_refine_ls_number_restraints     261
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+7.0921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O15-C102 = O15-C99 = C3B-C2B = C3B-C4B
 1.46 with sigma of 0.005
 C102-C101 = C101-C100 = C100-C99
 1.54 with sigma of 0.005
 C17-C15 = C18A-C15 = C18-C15 = C16A-C15 = C16-C15 = C17A-C15
 1.54 with sigma of 0.005
 C3C-C4C = C3C-C2C = C1C-C2C = C4B-C3B = C2B-C1B = C2B-C3B
 1.54 with sigma of 0.005
 O16-C4C = O16-C1B = O16-C1C = O16-C4B = O16A-C4C = O16A-C1C
 1.46 with sigma of 0.005
 C2B-C1B = C1B-O16 = O16-C4B = C95-C96 = C88-C89 = C91-C92 = C92-C93 = C93-C94
 = C96-C97 = C97-C98
 1.54 with sigma of 0.005
 C90-C89A = C89A-C88 = C89-C88 = C90-C89 = C88-C87
 1.54 with sigma of 0.005
 C102-C100 = C99-C101 = C1B-C4B = C4C-C2C = C1C-C3C
 2.52 with sigma of 0.005
 C16-C17 = C17-C18 = C18-C16 = C16A-C17A = C17A-C18A = C18A-C16A
 2.52 with sigma of 0.005
 C11-C16 \\sim C11-C17 \\sim C11-C18 \\sim C11-C16A \\sim C11-C17A \\sim
C11-C18A
 with sigma of 0.02
 O13-C92 \\sim O13-C93 \\sim O14-C96 \\sim O14-C97 \\sim O15-C100 \\sim
O15-C101 \\sim O16-C2B \\sim O16-
 C3B \\sim O16A-C2C \\sim O16A-C3C
 with sigma of 0.02
3. Rigid bond restraints
 C15, C18A, C15, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(O15) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(C97) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C2B) \\sim Ueq,
Uanis(C3B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C89) \\sim Ueq,
Uanis(O16A) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C2C)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C89A) = Uanis(C89)
5. Others
 Sof(H88C)=Sof(H88D)=Sof(H90C)=Sof(H90D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(C4C)=Sof(H4CA)=Sof(H4CB)=
 Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(O16A)=Sof(C89A)=
 Sof(H89C)=Sof(H89D)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=
 Sof(H89B)=Sof(H90A)=Sof(H90B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C2B)=Sof(H2BA)=
 Sof(H2BB)=Sof(O16)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=
 FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C23(H23A,H23B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C49(H49A,H49B), C64(H64A,H64B),
  C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,
 H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B),
 C88(H88A,H88B), C88(H88C,H88D), C89(H89A,H89B), C90(H90A,H90B), C90(H90C,H90D),
  C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,
 H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C102(H10A,H10B),
 C100(H10C,H10D), C99(H99A,H99B), C101(H10E,H10F), C3B(H3BA,H3BB), C2B(H2BA,
 H2BB), C1B(H1BA,H1BB), C4B(H4BA,H4BB), C3C(H3CA,H3CB), C4C(H4CA,H4CB),
 C2C(H2CA,H2CB), C1C(H1CA,H1CB), C89A(H89C,H89D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C25(H25),
 C27(H27), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C53(H53), C55(H55),
  C66(H66), C68(H68)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.75773(2) 0.52392(2) 0.62690(2) 0.02255(5) Uani 1 1 d . . . . .
La2 La 0.56301(2) 0.23855(2) 0.80288(2) 0.02758(5) Uani 1 1 d . . . . .
Zn1 Zn 0.66026(3) 0.37993(2) 0.71400(2) 0.03112(8) Uani 1 1 d . . . . .
O1 O 0.78456(15) 0.43631(12) 0.69687(12) 0.0356(5) Uani 1 1 d . . . . .
O2 O 0.81124(16) 0.63983(12) 0.69577(11) 0.0340(5) Uani 1 1 d . . . . .
O3 O 0.74756(16) 0.46346(12) 0.52037(11) 0.0339(5) Uani 1 1 d . . . . .
O4 O 0.59894(14) 0.53986(12) 0.58353(11) 0.0288(5) Uani 1 1 d . . . . .
O5 O 0.61823(14) 0.44346(12) 0.66197(11) 0.0338(5) Uani 1 1 d . . . . .
O6 O 0.61194(17) 0.37296(12) 0.79899(11) 0.0357(5) Uani 1 1 d . . . . .
O7 O 0.67490(17) 0.22372(13) 0.87760(13) 0.0430(6) Uani 1 1 d . . . . .
O8 O 0.40751(16) 0.19250(12) 0.75857(12) 0.0383(5) Uani 1 1 d . . . . .
O9 O 0.63263(17) 0.27293(12) 0.70498(11) 0.0382(5) Uani 1 1 d . . . . .
O10 O 0.57931(17) 0.12947(12) 0.71972(12) 0.0369(5) Uani 1 1 d . . . . .
O11 O 0.93743(15) 0.56545(14) 0.62845(13) 0.0418(6) Uani 1 1 d . . . . .
O12 O 0.5164(2) 0.28287(16) 0.91546(13) 0.0525(7) Uani 1 1 d . . . . .
O13 O 0.6477(5) 0.0539(3) 0.5222(2) 0.157(2) Uani 1 1 d D . . . .
O14 O 0.1193(12) 0.2200(8) 0.8095(7) 0.329(7) Uani 1 1 d D U . . .
N1 N 0.76256(17) 0.62502(13) 0.53913(12) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.48851(19) 0.09369(15) 0.83167(14) 0.0341(6) Uani 1 1 d . . . . .
C1 C 0.8562(2) 0.4093(2) 0.71007(19) 0.0426(8) Uani 1 1 d . . . . .
H1A H 0.885976 0.410163 0.670665 0.051 Uiso 1 1 calc R . . . .
H1B H 0.828679 0.357232 0.716128 0.051 Uiso 1 1 calc R . . . .
C2 C 0.9298(2) 0.4543(2) 0.77245(18) 0.0382(8) Uani 1 1 d . . . . .
C3 C 0.9224(3) 0.5112(2) 0.8154(2) 0.0543(10) Uani 1 1 d . . . . .
H3 H 0.871021 0.524233 0.805704 0.065 Uiso 1 1 calc R . . . .
C4 C 0.9905(4) 0.5498(3) 0.8732(3) 0.0776(15) Uani 1 1 d . . . . .
H4 H 0.984451 0.588337 0.901884 0.093 Uiso 1 1 calc R . . . .
C5 C 1.0667(4) 0.5315(3) 0.8882(3) 0.0806(16) Uani 1 1 d . . . . .
H5 H 1.112524 0.557585 0.926801 0.097 Uiso 1 1 calc R . . . .
C6 C 1.0746(3) 0.4748(3) 0.8462(3) 0.0682(14) Uani 1 1 d . . . . .
H6 H 1.125559 0.461502 0.856921 0.082 Uiso 1 1 calc R . . . .
C7 C 1.0082(3) 0.4367(2) 0.7879(2) 0.0505(10) Uani 1 1 d . . . . .
H7 H 1.015720 0.399229 0.758889 0.061 Uiso 1 1 calc R . . . .
C8 C 0.8294(2) 0.70086(17) 0.57692(16) 0.0315(7) Uani 1 1 d . . . . .
H8A H 0.840331 0.735282 0.544605 0.038 Uiso 1 1 calc R . . . .
H8B H 0.888450 0.696930 0.592970 0.038 Uiso 1 1 calc R . . . .
C9 C 0.8021(2) 0.73607(17) 0.63695(16) 0.0317(7) Uani 1 1 d . . . . .
C10 C 0.7840(3) 0.80089(19) 0.63423(19) 0.0422(8) Uani 1 1 d . . . . .
H10 H 0.782692 0.819025 0.593342 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7679(3) 0.8391(2) 0.6901(2) 0.0503(10) Uani 1 1 d D . . . .
C12 C 0.7726(3) 0.8104(2) 0.7507(2) 0.0468(9) Uani 1 1 d . . . . .
H12 H 0.763737 0.836274 0.789450 0.056 Uiso 1 1 calc R . . . .
C13 C 0.7898(2) 0.74518(19) 0.75664(17) 0.0355(7) Uani 1 1 d . . . . .
C14 C 0.8013(2) 0.70538(17) 0.69703(16) 0.0292(7) Uani 1 1 d . . . . .
C15 C 0.7472(3) 0.9106(2) 0.6855(2) 0.0788(14) Uani 1 1 d D U . . .
C16 C 0.7555(7) 0.9573(5) 0.7541(3) 0.099(4) Uani 0.586(5) 1 d D U P A 1
H16A H 0.705929 0.930049 0.776042 0.148 Uiso 0.586(5) 1 calc GR . P A 1
H16B H 0.750999 1.004253 0.747216 0.148 Uiso 0.586(5) 1 calc GR . P A 1
H16C H 0.814703 0.967122 0.782343 0.148 Uiso 0.586(5) 1 calc GR . P A 1
C17 C 0.8219(5) 0.9640(4) 0.6476(5) 0.095(3) Uani 0.586(5) 1 d D U P A 1
H17A H 0.883893 0.975063 0.671874 0.143 Uiso 0.586(5) 1 calc GR . P A 1
H17B H 0.812329 1.010101 0.646277 0.143 Uiso 0.586(5) 1 calc GR . P A 1
H17C H 0.814297 0.938786 0.601779 0.143 Uiso 0.586(5) 1 calc GR . P A 1
C18 C 0.6517(4) 0.8892(4) 0.6389(4) 0.073(3) Uani 0.586(5) 1 d D U P A 1
H18A H 0.650280 0.861313 0.595739 0.109 Uiso 0.586(5) 1 calc GR . P A 1
H18B H 0.641909 0.934205 0.631866 0.109 Uiso 0.586(5) 1 calc GR . P A 1
H18C H 0.603241 0.858730 0.660035 0.109 Uiso 0.586(5) 1 calc GR . P A 1
C19 C 0.7975(3) 0.7185(2) 0.82542(18) 0.0450(9) Uani 1 1 d . . . . .
C20 C 0.7893(4) 0.7722(3) 0.8840(2) 0.0809(16) Uani 1 1 d . . . . .
H20A H 0.728868 0.774795 0.875187 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.836960 0.821506 0.887682 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.797075 0.753935 0.925987 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.8940(3) 0.7141(3) 0.8437(2) 0.0627(12) Uani 1 1 d . . . . .
H21A H 0.942153 0.762375 0.844418 0.094 Uiso 1 1 calc GR . . . .
H21B H 0.899151 0.676933 0.810230 0.094 Uiso 1 1 calc GR . . . .
H21C H 0.900730 0.700224 0.887937 0.094 Uiso 1 1 calc GR . . . .
C22 C 0.7203(4) 0.6404(3) 0.8209(2) 0.0713(14) Uani 1 1 d . . . . .
H22A H 0.724994 0.624719 0.864427 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.727462 0.604715 0.786989 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.660276 0.642966 0.808464 0.107 Uiso 1 1 calc GR . . . .
C23 C 0.8057(2) 0.60602(18) 0.48139(16) 0.0314(7) Uani 1 1 d . . . . .
H23A H 0.864588 0.603518 0.500515 0.038 Uiso 1 1 calc R . . . .
H23B H 0.819898 0.647195 0.455943 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7487(2) 0.53373(17) 0.43182(15) 0.0291(7) Uani 1 1 d . . . . .
C25 C 0.7265(2) 0.53618(18) 0.36254(16) 0.0320(7) Uani 1 1 d . . . . .
H25 H 0.742574 0.582821 0.348784 0.038 Uiso 1 1 calc R . . . .
C26 C 0.6813(2) 0.47128(19) 0.31387(16) 0.0339(7) Uani 1 1 d . . . . .
C27 C 0.6586(2) 0.40291(19) 0.33750(17) 0.0360(7) Uani 1 1 d . . . . .
H27 H 0.627777 0.358643 0.305575 0.043 Uiso 1 1 calc R . . . .
C28 C 0.6789(2) 0.39655(19) 0.40564(17) 0.0343(7) Uani 1 1 d . . . . .
C29 C 0.7251(2) 0.46408(18) 0.45440(16) 0.0294(7) Uani 1 1 d . . . . .
C30 C 0.6582(3) 0.4715(2) 0.23719(17) 0.0406(8) Uani 1 1 d . . . . .
C31 C 0.6925(4) 0.5514(3) 0.2214(2) 0.0686(13) Uani 1 1 d . . . . .
H31A H 0.665696 0.580677 0.246717 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.673956 0.549316 0.173357 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.759448 0.574383 0.234043 0.103 Uiso 1 1 calc GR . . . .
C32 C 0.5527(3) 0.4348(3) 0.2113(2) 0.0590(11) Uani 1 1 d . . . . .
H32A H 0.523113 0.463898 0.233623 0.089 Uiso 1 1 calc GR . . . .
H32B H 0.529309 0.384538 0.221021 0.089 Uiso 1 1 calc GR . . . .
H32C H 0.539262 0.432812 0.162832 0.089 Uiso 1 1 calc GR . . . .
C33 C 0.7039(3) 0.4264(3) 0.1982(2) 0.0562(11) Uani 1 1 d . . . . .
H33A H 0.694856 0.430737 0.150898 0.084 Uiso 1 1 calc GR . . . .
H33B H 0.675957 0.374271 0.202370 0.084 Uiso 1 1 calc GR . . . .
H33C H 0.769663 0.445738 0.216992 0.084 Uiso 1 1 calc GR . . . .
C34 C 0.6559(3) 0.3193(2) 0.42762(19) 0.0439(9) Uani 1 1 d . . . . .
C35 C 0.5877(3) 0.3081(2) 0.4771(2) 0.0577(11) Uani 1 1 d . . . . .
H35A H 0.611677 0.350311 0.514066 0.087 Uiso 1 1 calc GR . . . .
H35B H 0.580464 0.262656 0.494758 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.528105 0.304145 0.453348 0.087 Uiso 1 1 calc GR . . . .
C36 C 0.7460(3) 0.3132(2) 0.4619(3) 0.0625(12) Uani 1 1 d . . . . .
H36A H 0.773829 0.350787 0.502616 0.094 Uiso 1 1 calc GR . . . .
H36B H 0.788996 0.320907 0.431037 0.094 Uiso 1 1 calc GR . . . .
H36C H 0.731500 0.263955 0.473615 0.094 Uiso 1 1 calc GR . . . .
C37 C 0.6114(4) 0.2541(2) 0.3664(2) 0.0782(16) Uani 1 1 d . . . . .
H37A H 0.599355 0.207000 0.382060 0.117 Uiso 1 1 calc GR . . . .
H37B H 0.653299 0.259492 0.334831 0.117 Uiso 1 1 calc GR . . . .
H37C H 0.553656 0.255005 0.344068 0.117 Uiso 1 1 calc GR . . . .
C38 C 0.6702(2) 0.62563(18) 0.51263(16) 0.0304(7) Uani 1 1 d . . . . .
H38A H 0.641450 0.588125 0.471229 0.036 Uiso 1 1 calc R . . . .
H38B H 0.678859 0.674597 0.500696 0.036 Uiso 1 1 calc R . . . .
C39 C 0.6049(2) 0.60971(18) 0.56264(17) 0.0315(7) Uani 1 1 d . . . . .
H39A H 0.628600 0.650242 0.601952 0.038 Uiso 1 1 calc R . . . .
H39B H 0.543525 0.605839 0.541288 0.038 Uiso 1 1 calc R . . . .
C40 C 0.5341(2) 0.51751(19) 0.62899(18) 0.0351(7) Uani 1 1 d . . . . .
H40A H 0.473319 0.515588 0.608496 0.042 Uiso 1 1 calc R . . . .
H40B H 0.556468 0.553173 0.671742 0.042 Uiso 1 1 calc R . . . .
C41 C 0.5274(2) 0.44071(19) 0.64117(18) 0.0358(7) Uani 1 1 d . . . . .
H41A H 0.490993 0.425834 0.676262 0.043 Uiso 1 1 calc R . . . .
H41B H 0.496621 0.403874 0.599557 0.043 Uiso 1 1 calc R . . . .
C42 C 0.5834(2) 0.42840(19) 0.82818(17) 0.0375(8) Uani 1 1 d . . . . .
H42A H 0.518652 0.404547 0.832774 0.045 Uiso 1 1 calc R . . . .
H42B H 0.586398 0.464035 0.797457 0.045 Uiso 1 1 calc R . . . .
C43 C 0.6416(2) 0.47098(18) 0.89725(17) 0.0352(7) Uani 1 1 d . . . . .
C44 C 0.6051(3) 0.5076(2) 0.9420(2) 0.0510(10) Uani 1 1 d . . . . .
H44 H 0.543495 0.503143 0.930422 0.061 Uiso 1 1 calc R . . . .
C45 C 0.6595(4) 0.5507(3) 1.0036(2) 0.0702(14) Uani 1 1 d . . . . .
H45 H 0.634138 0.574565 1.033383 0.084 Uiso 1 1 calc R . . . .
C46 C 0.7499(4) 0.5583(3) 1.0210(2) 0.0777(15) Uani 1 1 d . . . . .
H46 H 0.786517 0.588257 1.062107 0.093 Uiso 1 1 calc R . . . .
C47 C 0.7873(3) 0.5220(3) 0.9778(2) 0.0706(13) Uani 1 1 d . . . . .
H47 H 0.848995 0.526821 0.989788 0.085 Uiso 1 1 calc R . . . .
C48 C 0.7326(3) 0.4779(2) 0.9161(2) 0.0465(9) Uani 1 1 d . . . . .
H48 H 0.757803 0.452837 0.887153 0.056 Uiso 1 1 calc R . . . .
C49 C 0.5346(3) 0.0955(2) 0.90262(18) 0.0421(8) Uani 1 1 d . . . . .
H49A H 0.499894 0.048228 0.916277 0.050 Uiso 1 1 calc R . . . .
H49B H 0.527914 0.135351 0.932758 0.050 Uiso 1 1 calc R . . . .
C50 C 0.6365(2) 0.10709(19) 0.91518(17) 0.0368(8) Uani 1 1 d . . . . .
C51 C 0.7038(3) 0.17487(19) 0.90511(17) 0.0386(8) Uani 1 1 d . . . . .
C52 C 0.7999(2) 0.1888(2) 0.92477(18) 0.0402(8) Uani 1 1 d . . . . .
C53 C 0.8227(3) 0.1333(2) 0.95114(19) 0.0455(9) Uani 1 1 d . . . . .
H53 H 0.885799 0.142380 0.963829 0.055 Uiso 1 1 calc R . . . .
C54 C 0.7574(3) 0.0649(2) 0.95990(19) 0.0449(9) Uani 1 1 d . . . . .
C55 C 0.6638(3) 0.0535(2) 0.94150(18) 0.0430(9) Uani 1 1 d . . . . .
H55 H 0.618192 0.008746 0.946978 0.052 Uiso 1 1 calc R . . . .
C56 C 0.7905(3) 0.0082(2) 0.9912(2) 0.0557(11) Uani 1 1 d . . . . .
C57 C 0.8332(5) 0.0406(3) 1.0671(3) 0.104(2) Uani 1 1 d . . . . .
H57A H 0.855198 0.006046 1.087219 0.155 Uiso 1 1 calc GR . . . .
H57B H 0.786571 0.047948 1.090261 0.155 Uiso 1 1 calc GR . . . .
H57C H 0.884592 0.088095 1.071336 0.155 Uiso 1 1 calc GR . . . .
C58 C 0.8633(4) -0.0062(3) 0.9559(3) 0.0862(17) Uani 1 1 d . . . . .
H58A H 0.837653 -0.025174 0.908205 0.129 Uiso 1 1 calc GR . . . .
H58B H 0.881614 -0.042638 0.975898 0.129 Uiso 1 1 calc GR . . . .
H58C H 0.916955 0.040058 0.961345 0.129 Uiso 1 1 calc GR . . . .
C59 C 0.7104(4) -0.0678(3) 0.9859(4) 0.099(2) Uani 1 1 d . . . . .
H59A H 0.683706 -0.089314 0.938613 0.148 Uiso 1 1 calc GR . . . .
H59B H 0.663278 -0.060786 1.008667 0.148 Uiso 1 1 calc GR . . . .
H59C H 0.733667 -0.101143 1.006921 0.148 Uiso 1 1 calc GR . . . .
C60 C 0.8756(3) 0.2620(2) 0.9140(2) 0.0532(10) Uani 1 1 d . . . . .
C61 C 0.8636(4) 0.3307(2) 0.9489(3) 0.0809(16) Uani 1 1 d . . . . .
H61A H 0.804987 0.331446 0.928318 0.121 Uiso 1 1 calc GR . . . .
H61B H 0.913765 0.375601 0.944072 0.121 Uiso 1 1 calc GR . . . .
H61C H 0.864610 0.328716 0.996568 0.121 Uiso 1 1 calc GR . . . .
C62 C 0.8684(3) 0.2616(3) 0.8368(3) 0.0759(15) Uani 1 1 d . . . . .
H62A H 0.808462 0.261070 0.817681 0.114 Uiso 1 1 calc GR . . . .
H62B H 0.875376 0.217540 0.815272 0.114 Uiso 1 1 calc GR . . . .
H62C H 0.916869 0.305987 0.829238 0.114 Uiso 1 1 calc GR . . . .
C63 C 0.9741(3) 0.2688(3) 0.9444(3) 0.0839(17) Uani 1 1 d . . . . .
H63A H 1.019078 0.316197 0.938787 0.126 Uiso 1 1 calc GR . . . .
H63B H 0.986639 0.228293 0.921259 0.126 Uiso 1 1 calc GR . . . .
H63C H 0.978488 0.266307 0.992109 0.126 Uiso 1 1 calc GR . . . .
C64 C 0.3879(2) 0.0764(2) 0.83482(18) 0.0400(8) Uani 1 1 d . . . . .
H64A H 0.385113 0.116587 0.866946 0.048 Uiso 1 1 calc R . . . .
H64B H 0.364376 0.030348 0.853334 0.048 Uiso 1 1 calc R . . . .
C65 C 0.3227(2) 0.06682(19) 0.76872(18) 0.0379(8) Uani 1 1 d . . . . .
C66 C 0.2476(3) -0.0012(2) 0.7451(2) 0.0482(9) Uani 1 1 d . . . . .
H66 H 0.241225 -0.040747 0.768851 0.058 Uiso 1 1 calc R . . . .
C67 C 0.1812(3) -0.0124(2) 0.6868(2) 0.0494(10) Uani 1 1 d . . . . .
C68 C 0.1954(3) 0.0485(2) 0.6529(2) 0.0455(9) Uani 1 1 d . . . . .
H68 H 0.152082 0.042529 0.613904 0.055 Uiso 1 1 calc R . . . .
C69 C 0.2700(2) 0.11769(19) 0.67364(18) 0.0379(8) Uani 1 1 d . . . . .
C70 C 0.3351(2) 0.12785(18) 0.73372(18) 0.0353(7) Uani 1 1 d . . . . .
C71 C 0.2829(3) 0.1824(2) 0.6322(2) 0.0467(9) Uani 1 1 d . . . . .
C72 C 0.2826(3) 0.2525(2) 0.6761(2) 0.0651(12) Uani 1 1 d . . . . .
H72A H 0.332624 0.269179 0.715110 0.098 Uiso 1 1 calc GR . . . .
H72B H 0.223997 0.240348 0.691010 0.098 Uiso 1 1 calc GR . . . .
H72C H 0.291185 0.291930 0.649566 0.098 Uiso 1 1 calc GR . . . .
C73 C 0.3753(3) 0.2026(3) 0.6067(2) 0.0602(11) Uani 1 1 d . . . . .
H73A H 0.382013 0.241557 0.579847 0.090 Uiso 1 1 calc GR . . . .
H73B H 0.375542 0.158685 0.579083 0.090 Uiso 1 1 calc GR . . . .
H73C H 0.426365 0.220070 0.645021 0.090 Uiso 1 1 calc GR . . . .
C74 C 0.2044(3) 0.1593(3) 0.5691(2) 0.0719(14) Uani 1 1 d . . . . .
H74A H 0.145292 0.147457 0.583408 0.108 Uiso 1 1 calc GR . . . .
H74B H 0.203660 0.115881 0.540299 0.108 Uiso 1 1 calc GR . . . .
H74C H 0.215033 0.200251 0.544250 0.108 Uiso 1 1 calc GR . . . .
C75 C 0.0978(3) -0.0875(3) 0.6638(3) 0.0742(15) Uani 1 1 d . . . . .
C76 C 0.1338(5) -0.1504(3) 0.6460(4) 0.124(3) Uani 1 1 d . . . . .
H76A H 0.168045 -0.139675 0.609639 0.187 Uiso 1 1 calc GR . . . .
H76B H 0.081740 -0.197965 0.631680 0.187 Uiso 1 1 calc GR . . . .
H76C H 0.174131 -0.152667 0.685469 0.187 Uiso 1 1 calc GR . . . .
C77 C 0.0430(4) -0.1054(4) 0.7217(3) 0.113(3) Uani 1 1 d . . . . .
H77A H 0.082911 -0.108866 0.760748 0.170 Uiso 1 1 calc GR . . . .
H77B H -0.009692 -0.152491 0.706742 0.170 Uiso 1 1 calc GR . . . .
H77C H 0.021414 -0.065955 0.733678 0.170 Uiso 1 1 calc GR . . . .
C78 C 0.0318(4) -0.0872(3) 0.6005(3) 0.100(2) Uani 1 1 d . . . . .
H78A H 0.007474 -0.049102 0.610553 0.151 Uiso 1 1 calc GR . . . .
H78B H -0.018965 -0.135694 0.587279 0.151 Uiso 1 1 calc GR . . . .
H78C H 0.065322 -0.076775 0.563780 0.151 Uiso 1 1 calc GR . . . .
C79 C 0.4978(3) 0.03621(18) 0.78139(19) 0.0408(8) Uani 1 1 d . . . . .
H79A H 0.442435 0.015935 0.745497 0.049 Uiso 1 1 calc R . . . .
H79B H 0.500964 -0.004879 0.803711 0.049 Uiso 1 1 calc R . . . .
C80 C 0.5829(3) 0.06653(19) 0.74975(19) 0.0413(8) Uani 1 1 d . . . . .
H80A H 0.639233 0.082487 0.784364 0.050 Uiso 1 1 calc R . . . .
H80B H 0.583732 0.027625 0.715053 0.050 Uiso 1 1 calc R . . . .
C81 C 0.6513(3) 0.1573(2) 0.68066(19) 0.0431(9) Uani 1 1 d . . . . .
H81A H 0.646219 0.117703 0.644115 0.052 Uiso 1 1 calc R . . . .
H81B H 0.712600 0.174516 0.709671 0.052 Uiso 1 1 calc R . . . .
C82 C 0.6377(3) 0.22155(19) 0.65175(18) 0.0405(8) Uani 1 1 d . . . . .
H82A H 0.689520 0.246483 0.630006 0.049 Uiso 1 1 calc R . . . .
H82B H 0.580473 0.202672 0.617646 0.049 Uiso 1 1 calc R . . . .
C83 C 1.0112(3) 0.6232(2) 0.6786(2) 0.0604(12) Uani 1 1 d . . . . .
H83A H 0.991809 0.626550 0.722272 0.072 Uiso 1 1 calc R . . . .
H83B H 1.026683 0.671756 0.664245 0.072 Uiso 1 1 calc R . . . .
C84 C 1.0927(3) 0.6019(4) 0.6844(3) 0.0870(17) Uani 1 1 d . . . . .
H84A H 1.105574 0.589039 0.728897 0.104 Uiso 1 1 calc R . . . .
H84B H 1.147536 0.643236 0.678392 0.104 Uiso 1 1 calc R . . . .
C85 C 1.0682(3) 0.5351(3) 0.6293(3) 0.0809(16) Uani 1 1 d . . . . .
H85A H 1.118085 0.542056 0.603659 0.097 Uiso 1 1 calc R . . . .
H85B H 1.057088 0.489500 0.648448 0.097 Uiso 1 1 calc R . . . .
C86 C 0.9811(3) 0.5307(3) 0.5847(2) 0.0638(12) Uani 1 1 d . . . . .
H86A H 0.996084 0.557510 0.547180 0.077 Uiso 1 1 calc R . . . .
H86B H 0.940404 0.478583 0.566116 0.077 Uiso 1 1 calc R . . . .
C87 C 0.4282(4) 0.2872(3) 0.9212(2) 0.0717(14) Uani 1 1 d D . . . .
H87A H 0.377431 0.245895 0.890410 0.086 Uiso 1 1 calc R . . . .
H87B H 0.426899 0.334516 0.910694 0.086 Uiso 1 1 calc R . . . .
C88 C 0.4199(5) 0.2819(4) 0.9952(3) 0.104(2) Uani 1 1 d D . . . .
H88A H 0.368329 0.235821 0.997341 0.124 Uiso 0.586(5) 1 calc R . P A 1
H88B H 0.408174 0.324406 1.016168 0.124 Uiso 0.586(5) 1 calc R . P A 1
H88C H 0.403610 0.230661 1.003555 0.124 Uiso 0.414(5) 1 calc R . P A 2
H88D H 0.375398 0.301687 1.009574 0.124 Uiso 0.414(5) 1 calc R . P A 2
C89 C 0.5120(5) 0.2820(7) 1.0330(4) 0.096(3) Uani 0.586(5) 1 d D U P A 1
H89A H 0.504843 0.232293 1.042177 0.115 Uiso 0.586(5) 1 calc R . P A 1
H89B H 0.535011 0.317839 1.075699 0.115 Uiso 0.586(5) 1 calc R . P A 1
C90 C 0.5768(3) 0.3062(3) 0.9817(2) 0.0663(13) Uani 1 1 d D . . . .
H90A H 0.611236 0.360459 0.991184 0.080 Uiso 0.586(5) 1 calc R . P A 1
H90B H 0.621163 0.281858 0.984011 0.080 Uiso 0.586(5) 1 calc R . P A 1
H90C H 0.635496 0.346962 0.981128 0.080 Uiso 0.414(5) 1 calc R . P A 2
H90D H 0.589838 0.264460 0.996445 0.080 Uiso 0.414(5) 1 calc R . P A 2
C91 C 0.6162(8) 0.0973(4) 0.4866(3) 0.163(4) Uani 1 1 d D . . . .
H91A H 0.666198 0.145891 0.488865 0.196 Uiso 1 1 calc R . . . .
H91B H 0.565977 0.105652 0.505161 0.196 Uiso 1 1 calc R . . . .
C92 C 0.5812(7) 0.0563(4) 0.4138(3) 0.155(4) Uani 1 1 d D . . . .
H92A H 0.513666 0.038789 0.401840 0.186 Uiso 1 1 calc R . . . .
H92B H 0.608719 0.088857 0.382618 0.186 Uiso 1 1 calc R . . . .
C93 C 0.6113(5) -0.0088(4) 0.4114(3) 0.113(2) Uani 1 1 d D . . . .
H93A H 0.648725 -0.008397 0.376585 0.136 Uiso 1 1 calc R . . . .
H93B H 0.557459 -0.056312 0.401667 0.136 Uiso 1 1 calc R . . . .
C94 C 0.6683(7) 0.0022(5) 0.4815(3) 0.160(4) Uani 1 1 d D . . . .
H94A H 0.651357 -0.045087 0.498388 0.192 Uiso 1 1 calc R . . . .
H94B H 0.734550 0.021124 0.480276 0.192 Uiso 1 1 calc R . . . .
C95 C 0.0713(11) 0.1477(9) 0.7815(6) 0.232(6) Uani 1 1 d D U . . .
H95A H 0.099582 0.132143 0.745575 0.278 Uiso 1 1 calc R . . . .
H95B H 0.006970 0.138684 0.762652 0.278 Uiso 1 1 calc R . . . .
C96 C 0.0765(10) 0.1060(6) 0.8406(7) 0.240(6) Uani 1 1 d D U . . .
H96A H 0.090272 0.062018 0.827147 0.288 Uiso 1 1 calc R . . . .
H96B H 0.018448 0.090346 0.857580 0.288 Uiso 1 1 calc R . . . .
C97 C 0.1566(9) 0.1648(7) 0.8942(6) 0.226(6) Uani 1 1 d D U . . .
H97A H 0.137095 0.169781 0.937720 0.272 Uiso 1 1 calc R . . . .
H97B H 0.209984 0.150409 0.900353 0.272 Uiso 1 1 calc R . . . .
C98 C 0.1815(8) 0.2384(6) 0.8672(8) 0.207(5) Uani 1 1 d D U . . .
H98A H 0.175367 0.277298 0.899001 0.248 Uiso 1 1 calc R . . . .
H98B H 0.244757 0.256009 0.858571 0.248 Uiso 1 1 calc R . . . .
O15 O 0.7111(10) 0.2167(9) 1.1004(6) 0.354(7) Uani 1 1 d D U . . .
C102 C 0.8048(8) 0.2432(9) 1.1423(8) 0.270(7) Uani 1 1 d D U . . .
H10A H 0.834734 0.297691 1.154464 0.324 Uiso 1 1 calc R . . . .
H10B H 0.845589 0.222609 1.122552 0.324 Uiso 1 1 calc R . . . .
C100 C 0.6593(10) 0.1740(10) 1.1870(7) 0.330(9) Uani 1 1 d D U . . .
H10C H 0.635862 0.125104 1.200807 0.396 Uiso 1 1 calc R . . . .
H10D H 0.638712 0.207553 1.214122 0.396 Uiso 1 1 calc R . . . .
C99 C 0.6198(9) 0.1660(9) 1.1116(8) 0.288(8) Uani 1 1 d D U . . .
H99A H 0.599043 0.115052 1.086415 0.346 Uiso 1 1 calc R . . . .
H99B H 0.571303 0.185769 1.103771 0.346 Uiso 1 1 calc R . . . .
C101 C 0.7665(10) 0.2055(10) 1.2005(7) 0.331(10) Uani 1 1 d D U . . .
H10E H 0.790875 0.241931 1.242720 0.397 Uiso 1 1 calc R . . . .
H10F H 0.787575 0.164735 1.205759 0.397 Uiso 1 1 calc R . . . .
C3B C 1.0050(13) 0.3092(7) 0.6195(8) 0.152(6) Uani 0.586(5) 1 d D U P A 1
H3BA H 1.070075 0.337342 0.618102 0.182 Uiso 0.586(5) 1 calc R . P A 1
H3BB H 0.974268 0.344239 0.625921 0.182 Uiso 0.586(5) 1 calc R . P A 1
C2B C 0.9567(15) 0.2513(11) 0.5557(7) 0.198(9) Uani 0.586(5) 1 d D U P A 1
H2BA H 1.003755 0.244045 0.532070 0.237 Uiso 0.586(5) 1 calc R . P A 1
H2BB H 0.920153 0.270572 0.525773 0.237 Uiso 0.586(5) 1 calc R . P A 1
O16 O 0.9008(11) 0.2058(10) 0.6423(9) 0.265(13) Uani 0.586(5) 1 d D U P A 1
C1B C 0.8920(17) 0.1745(10) 0.5686(9) 0.274(14) Uani 0.586(5) 1 d D U P A 1
H1BA H 0.828802 0.157012 0.542562 0.328 Uiso 0.586(5) 1 calc R . P A 1
H1BB H 0.917158 0.135709 0.562300 0.328 Uiso 0.586(5) 1 calc R . P A 1
C4B C 0.9964(14) 0.2629(10) 0.6747(7) 0.207(9) Uani 0.586(5) 1 d D U P A 1
H4BA H 0.997510 0.290697 0.718469 0.248 Uiso 0.586(5) 1 calc R . P A 1
H4BB H 1.043158 0.241061 0.679347 0.248 Uiso 0.586(5) 1 calc R . P A 1
C16A C 0.6629(8) 0.8969(8) 0.7243(7) 0.148(8) Uani 0.414(5) 1 d D U P A 2
H16D H 0.612146 0.850669 0.702331 0.222 Uiso 0.414(5) 1 calc GR . P A 2
H16E H 0.642629 0.938057 0.723501 0.222 Uiso 0.414(5) 1 calc GR . P A 2
H16F H 0.682767 0.893654 0.770841 0.222 Uiso 0.414(5) 1 calc GR . P A 2
C17A C 0.8300(7) 0.9796(4) 0.7269(7) 0.126(7) Uani 0.414(5) 1 d D U P A 2
H17D H 0.851147 0.967920 0.769675 0.189 Uiso 0.414(5) 1 calc GR . P A 2
H17E H 0.810832 1.021105 0.735184 0.189 Uiso 0.414(5) 1 calc GR . P A 2
H17F H 0.879908 0.992989 0.701764 0.189 Uiso 0.414(5) 1 calc GR . P A 2
C18A C 0.7166(10) 0.9217(7) 0.6140(4) 0.101(3) Uani 0.414(5) 1 d D U P A 2
H18D H 0.769078 0.935510 0.591340 0.151 Uiso 0.414(5) 1 calc GR . P A 2
H18E H 0.692953 0.961099 0.616537 0.151 Uiso 0.414(5) 1 calc GR . P A 2
H18F H 0.668406 0.875657 0.588737 0.151 Uiso 0.414(5) 1 calc GR . P A 2
C3C C 1.0235(11) 0.2500(14) 0.6001(19) 0.25(2) Uani 0.414(5) 1 d D . P A 2
H3CA H 1.054381 0.243893 0.562369 0.305 Uiso 0.414(5) 1 calc R . P A 2
H3CB H 1.071117 0.278211 0.640232 0.305 Uiso 0.414(5) 1 calc R . P A 2
C4C C 0.9621(14) 0.1721(10) 0.6138(13) 0.155(9) Uani 0.414(5) 1 d D . P A 2
H4CA H 0.939792 0.132957 0.573395 0.185 Uiso 0.414(5) 1 calc R . P A 2
H4CB H 0.992315 0.156359 0.651205 0.185 Uiso 0.414(5) 1 calc R . P A 2
C2C C 0.9592(15) 0.2931(12) 0.5823(18) 0.168(10) Uani 0.414(5) 1 d D U P A 2
H2CA H 0.981539 0.341180 0.613078 0.202 Uiso 0.414(5) 1 calc R . P A 2
H2CB H 0.959269 0.302498 0.535928 0.202 Uiso 0.414(5) 1 calc R . P A 2
C1C C 0.8595(11) 0.2438(14) 0.5897(15) 0.195(12) Uani 0.414(5) 1 d D U P A 2
H1CA H 0.829479 0.272437 0.613244 0.234 Uiso 0.414(5) 1 calc R . P A 2
H1CB H 0.819830 0.215028 0.546461 0.234 Uiso 0.414(5) 1 calc R . P A 2
O16A O 0.8898(17) 0.1974(16) 0.6322(16) 0.51(5) Uani 0.414(5) 1 d D U P A 2
C89A C 0.5208(5) 0.3329(8) 1.0286(6) 0.096(3) Uani 0.414(5) 1 d D . P A 2
H89C H 0.536045 0.325344 1.074981 0.115 Uiso 0.414(5) 1 calc R . P A 2
H89D H 0.532030 0.385639 1.029079 0.115 Uiso 0.414(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Zn1 3.4490(5) . ?
La1 O1 2.436(2) . ?
La1 O2 2.290(2) . ?
La1 O3 2.272(2) . ?
La1 O4 2.658(2) . ?
La1 O5 2.424(2) . ?
La1 O11 2.622(2) . ?
La1 N1 2.768(2) . ?
La2 Zn1 3.4368(5) . ?
La2 O6 2.443(2) . ?
La2 O7 2.270(2) . ?
La2 O8 2.270(2) . ?
La2 O9 2.418(2) . ?
La2 O10 2.647(2) . ?
La2 O12 2.615(2) . ?
La2 N2 2.779(3) . ?
Zn1 O1 1.952(2) . ?
Zn1 O5 1.933(2) . ?
Zn1 O6 1.958(2) . ?
Zn1 O9 1.935(2) . ?
O1 C1 1.407(4) . ?
O2 C14 1.331(4) . ?
O3 C29 1.326(4) . ?
O4 C39 1.436(4) . ?
O4 C40 1.439(4) . ?
O5 C41 1.405(4) . ?
O6 C42 1.404(4) . ?
O7 C51 1.330(4) . ?
O8 C70 1.329(4) . ?
O9 C82 1.404(4) . ?
O10 C80 1.435(4) . ?
O10 C81 1.438(4) . ?
O11 C83 1.441(4) . ?
O11 C86 1.434(4) . ?
O12 C87 1.432(5) . ?
O12 C90 1.441(5) . ?
O13 C91 1.345(8) . ?
O13 C94 1.376(8) . ?
O14 C95 1.332(15) . ?
O14 C98 1.327(15) . ?
N1 C8 1.493(4) . ?
N1 C23 1.493(4) . ?
N1 C38 1.476(4) . ?
N2 C49 1.498(4) . ?
N2 C64 1.497(4) . ?
N2 C79 1.475(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.509(5) . ?
C2 C3 1.368(5) . ?
C2 C7 1.393(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.504(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.405(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 C12 1.399(5) . ?
C11 C15 1.544(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(5) . ?
C13 C14 1.416(5) . ?
C13 C19 1.535(5) . ?
C15 C16 1.520(4) . ?
C15 C17 1.598(4) . ?
C15 C18 1.535(4) . ?
C15 C16A 1.578(5) . ?
C15 C17A 1.530(4) . ?
C15 C18A 1.515(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.528(5) . ?
C19 C21 1.540(6) . ?
C19 C22 1.534(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.506(4) . ?
C24 C25 1.398(4) . ?
C24 C29 1.408(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(5) . ?
C26 C27 1.396(5) . ?
C26 C30 1.534(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(5) . ?
C28 C29 1.418(4) . ?
C28 C34 1.537(5) . ?
C30 C31 1.527(6) . ?
C30 C32 1.525(5) . ?
C30 C33 1.530(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.530(6) . ?
C34 C36 1.534(6) . ?
C34 C37 1.535(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.506(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.502(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.509(5) . ?
C43 C44 1.387(5) . ?
C43 C48 1.376(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.381(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.358(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.374(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.389(6) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.508(5) . ?
C50 C51 1.407(5) . ?
C50 C55 1.388(5) . ?
C51 C52 1.417(5) . ?
C52 C53 1.386(5) . ?
C52 C60 1.540(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.394(5) . ?
C54 C55 1.389(5) . ?
C54 C56 1.532(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.537(7) . ?
C56 C58 1.511(7) . ?
C56 C59 1.526(7) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.517(6) . ?
C60 C62 1.538(6) . ?
C60 C63 1.532(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.509(5) . ?
C65 C66 1.383(5) . ?
C65 C70 1.410(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.395(5) . ?
C67 C68 1.391(5) . ?
C67 C75 1.525(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.388(5) . ?
C69 C70 1.413(5) . ?
C69 C71 1.551(5) . ?
C71 C72 1.531(6) . ?
C71 C73 1.531(6) . ?
C71 C74 1.536(5) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.545(8) . ?
C75 C77 1.533(8) . ?
C75 C78 1.527(7) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.506(5) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.502(5) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.470(6) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.494(7) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.494(6) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.520(4) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C88 H88D 0.9700 . ?
C88 C89 1.534(4) . ?
C88 C89A 1.530(5) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.536(5) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C90 H90D 0.9700 . ?
C90 C89A 1.537(5) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.504(4) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.496(4) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.508(4) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.520(5) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.527(5) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.519(5) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
O15 C102 1.462(5) . ?
O15 C99 1.472(5) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
C102 C101 1.524(5) . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 C99 1.524(5) . ?
C100 C101 1.533(5) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C101 H10E 0.9700 . ?
C101 H10F 0.9700 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C2B 1.502(4) . ?
C3B C4B 1.494(4) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C1B 1.538(4) . ?
O16 C1B 1.501(4) . ?
O16 C4B 1.498(4) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3C C4C 1.544(5) . ?
C3C C2C 1.556(5) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4C O16A 1.461(5) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2C C1C 1.540(5) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C O16A 1.462(5) . ?
C89A H89C 0.9700 . ?
C89A H89D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 Zn1 33.46(5) . . ?
O1 La1 O4 128.98(7) . . ?
O1 La1 O11 82.64(8) . . ?
O1 La1 N1 167.77(7) . . ?
O2 La1 Zn1 111.76(6) . . ?
O2 La1 O1 107.36(8) . . ?
O2 La1 O4 89.16(7) . . ?
O2 La1 O5 107.69(8) . . ?
O2 La1 O11 80.57(8) . . ?
O2 La1 N1 74.59(7) . . ?
O3 La1 Zn1 104.10(6) . . ?
O3 La1 O1 101.30(8) . . ?
O3 La1 O2 144.08(8) . . ?
O3 La1 O4 89.32(7) . . ?
O3 La1 O5 103.33(8) . . ?
O3 La1 O11 82.15(8) . . ?
O3 La1 N1 72.95(7) . . ?
O4 La1 Zn1 95.52(5) . . ?
O4 La1 N1 62.55(7) . . ?
O5 La1 Zn1 32.93(5) . . ?
O5 La1 O1 66.38(7) . . ?
O5 La1 O4 62.62(7) . . ?
O5 La1 O11 149.02(7) . . ?
O5 La1 N1 125.07(7) . . ?
O11 La1 Zn1 116.10(6) . . ?
O11 La1 O4 148.36(7) . . ?
O11 La1 N1 85.84(8) . . ?
N1 La1 Zn1 157.60(5) . . ?
O6 La2 Zn1 33.84(5) . . ?
O6 La2 O10 130.03(7) . . ?
O6 La2 O12 80.68(8) . . ?
O6 La2 N2 166.84(8) . . ?
O7 La2 Zn1 111.08(6) . . ?
O7 La2 O6 107.81(8) . . ?
O7 La2 O8 144.48(8) . . ?
O7 La2 O9 105.63(9) . . ?
O7 La2 O10 84.47(8) . . ?
O7 La2 O12 82.45(9) . . ?
O7 La2 N2 72.42(8) . . ?
O8 La2 Zn1 104.36(6) . . ?
O8 La2 O6 102.76(8) . . ?
O8 La2 O9 102.64(8) . . ?
O8 La2 O10 89.59(8) . . ?
O8 La2 O12 85.11(9) . . ?
O8 La2 N2 73.69(8) . . ?
O9 La2 Zn1 33.16(5) . . ?
O9 La2 O6 66.98(7) . . ?
O9 La2 O10 63.07(7) . . ?
O9 La2 O12 147.63(8) . . ?
O9 La2 N2 126.01(8) . . ?
O10 La2 Zn1 96.24(5) . . ?
O10 La2 N2 63.05(8) . . ?
O12 La2 Zn1 114.51(6) . . ?
O12 La2 O10 149.16(8) . . ?
O12 La2 N2 86.36(9) . . ?
N2 La2 Zn1 158.99(6) . . ?
La2 Zn1 La1 179.069(13) . . ?
O1 Zn1 La1 43.48(6) . . ?
O1 Zn1 La2 136.73(6) . . ?
O1 Zn1 O6 131.14(10) . . ?
O5 Zn1 La1 42.97(6) . . ?
O5 Zn1 La2 136.77(6) . . ?
O5 Zn1 O1 86.43(9) . . ?
O5 Zn1 O6 111.02(10) . . ?
O5 Zn1 O9 135.69(10) . . ?
O6 Zn1 La1 135.06(6) . . ?
O6 Zn1 La2 44.01(6) . . ?
O9 Zn1 La1 137.79(7) . . ?
O9 Zn1 La2 43.13(7) . . ?
O9 Zn1 O1 112.19(10) . . ?
O9 Zn1 O6 87.11(9) . . ?
Zn1 O1 La1 103.06(9) . . ?
C1 O1 La1 134.7(2) . . ?
C1 O1 Zn1 120.0(2) . . ?
C14 O2 La1 139.19(19) . . ?
C29 O3 La1 143.4(2) . . ?
C39 O4 La1 117.92(17) . . ?
C39 O4 C40 112.2(2) . . ?
C40 O4 La1 111.90(17) . . ?
Zn1 O5 La1 104.11(9) . . ?
C41 O5 La1 125.58(18) . . ?
C41 O5 Zn1 129.97(19) . . ?
Zn1 O6 La2 102.15(9) . . ?
C42 O6 La2 132.0(2) . . ?
C42 O6 Zn1 121.4(2) . . ?
C51 O7 La2 146.0(2) . . ?
C70 O8 La2 141.3(2) . . ?
Zn1 O9 La2 103.70(9) . . ?
C82 O9 La2 124.79(19) . . ?
C82 O9 Zn1 131.0(2) . . ?
C80 O10 La2 115.56(19) . . ?
C80 O10 C81 113.1(3) . . ?
C81 O10 La2 112.80(18) . . ?
C83 O11 La1 125.7(2) . . ?
C86 O11 La1 127.0(2) . . ?
C86 O11 C83 107.0(3) . . ?
C87 O12 La2 125.9(2) . . ?
C87 O12 C90 109.8(3) . . ?
C90 O12 La2 124.2(2) . . ?
C91 O13 C94 112.9(5) . . ?
C98 O14 C95 120.0(11) . . ?
C8 N1 La1 106.81(17) . . ?
C8 N1 C23 105.9(2) . . ?
C23 N1 La1 107.80(17) . . ?
C38 N1 La1 114.07(17) . . ?
C38 N1 C8 111.7(2) . . ?
C38 N1 C23 110.2(2) . . ?
C49 N2 La2 107.74(19) . . ?
C64 N2 La2 107.26(19) . . ?
C64 N2 C49 105.4(3) . . ?
C79 N2 La2 113.22(19) . . ?
C79 N2 C49 111.9(3) . . ?
C79 N2 C64 110.9(3) . . ?
O1 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
O1 C1 C2 113.5(3) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 C7 118.2(4) . . ?
C7 C2 C1 119.0(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
N1 C8 H8A 107.9 . . ?
N1 C8 H8B 107.9 . . ?
N1 C8 C9 117.7(3) . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 C14 120.7(3) . . ?
C14 C9 C8 119.0(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 116.8(3) . . ?
C10 C11 C15 120.9(3) . . ?
C12 C11 C15 122.3(3) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 C11 123.9(3) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 117.5(3) . . ?
C12 C13 C19 121.2(3) . . ?
C14 C13 C19 121.3(3) . . ?
O2 C14 C9 118.7(3) . . ?
O2 C14 C13 122.4(3) . . ?
C9 C14 C13 118.8(3) . . ?
C11 C15 C17 108.1(4) . . ?
C11 C15 C16A 102.2(5) . . ?
C16 C15 C11 114.5(4) . . ?
C16 C15 C17 106.5(3) . . ?
C16 C15 C18 112.3(4) . . ?
C18 C15 C11 109.5(4) . . ?
C18 C15 C17 105.5(3) . . ?
C17A C15 C11 109.4(5) . . ?
C17A C15 C16A 107.6(4) . . ?
C18A C15 C11 115.8(5) . . ?
C18A C15 C16A 108.5(4) . . ?
C18A C15 C17A 112.6(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 C21 109.0(3) . . ?
C20 C19 C13 112.9(3) . . ?
C20 C19 C21 107.1(4) . . ?
C20 C19 C22 108.1(4) . . ?
C22 C19 C13 110.2(3) . . ?
C22 C19 C21 109.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.1 . . ?
N1 C23 H23B 108.1 . . ?
N1 C23 C24 116.8(2) . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 C29 120.5(3) . . ?
C29 C24 C23 120.0(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 116.5(3) . . ?
C25 C26 C30 123.5(3) . . ?
C27 C26 C30 120.0(3) . . ?
C26 C27 H27 117.8 . . ?
C28 C27 C26 124.4(3) . . ?
C28 C27 H27 117.8 . . ?
C27 C28 C29 117.8(3) . . ?
C27 C28 C34 121.6(3) . . ?
C29 C28 C34 120.6(3) . . ?
O3 C29 C24 119.2(3) . . ?
O3 C29 C28 122.0(3) . . ?
C24 C29 C28 118.9(3) . . ?
C31 C30 C26 112.0(3) . . ?
C31 C30 C33 108.8(3) . . ?
C32 C30 C26 110.2(3) . . ?
C32 C30 C31 107.9(3) . . ?
C32 C30 C33 108.4(3) . . ?
C33 C30 C26 109.4(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C28 110.7(3) . . ?
C35 C34 C36 109.6(3) . . ?
C35 C34 C37 107.8(4) . . ?
C36 C34 C28 109.9(3) . . ?
C36 C34 C37 106.7(4) . . ?
C37 C34 C28 112.0(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C38 H38A 108.9 . . ?
N1 C38 H38B 108.9 . . ?
N1 C38 C39 113.4(2) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
O4 C39 C38 107.8(2) . . ?
O4 C39 H39A 110.1 . . ?
O4 C39 H39B 110.1 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.5 . . ?
O4 C40 H40A 110.4 . . ?
O4 C40 H40B 110.4 . . ?
O4 C40 C41 106.7(3) . . ?
H40A C40 H40B 108.6 . . ?
C41 C40 H40A 110.4 . . ?
C41 C40 H40B 110.4 . . ?
O5 C41 C40 108.7(3) . . ?
O5 C41 H41A 110.0 . . ?
O5 C41 H41B 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.3 . . ?
O6 C42 H42A 108.8 . . ?
O6 C42 H42B 108.8 . . ?
O6 C42 C43 113.7(3) . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C44 C43 C42 119.9(3) . . ?
C48 C43 C42 121.6(3) . . ?
C48 C43 C44 118.5(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 120.7(4) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
N2 C49 H49A 107.8 . . ?
N2 C49 H49B 107.8 . . ?
N2 C49 C50 118.2(3) . . ?
H49A C49 H49B 107.1 . . ?
C50 C49 H49A 107.8 . . ?
C50 C49 H49B 107.8 . . ?
C51 C50 C49 119.6(3) . . ?
C55 C50 C49 119.8(3) . . ?
C55 C50 C51 120.5(3) . . ?
O7 C51 C50 118.8(3) . . ?
O7 C51 C52 122.3(3) . . ?
C50 C51 C52 118.9(3) . . ?
C51 C52 C60 120.4(3) . . ?
C53 C52 C51 117.9(3) . . ?
C53 C52 C60 121.6(3) . . ?
C52 C53 H53 117.9 . . ?
C52 C53 C54 124.3(4) . . ?
C54 C53 H53 117.9 . . ?
C53 C54 C56 120.0(4) . . ?
C55 C54 C53 116.5(3) . . ?
C55 C54 C56 123.5(4) . . ?
C50 C55 C54 121.9(3) . . ?
C50 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C54 C56 C57 108.6(4) . . ?
C58 C56 C54 111.4(4) . . ?
C58 C56 C57 109.0(5) . . ?
C58 C56 C59 107.3(4) . . ?
C59 C56 C54 112.1(4) . . ?
C59 C56 C57 108.4(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C52 110.9(4) . . ?
C61 C60 C62 110.4(4) . . ?
C61 C60 C63 106.5(4) . . ?
C62 C60 C52 108.6(3) . . ?
C63 C60 C52 111.9(3) . . ?
C63 C60 C62 108.6(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C64 H64A 108.0 . . ?
N2 C64 H64B 108.0 . . ?
N2 C64 C65 117.1(3) . . ?
H64A C64 H64B 107.3 . . ?
C65 C64 H64A 108.0 . . ?
C65 C64 H64B 108.0 . . ?
C66 C65 C64 119.1(3) . . ?
C66 C65 C70 120.5(3) . . ?
C70 C65 C64 120.3(3) . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.1(3) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 C75 120.4(4) . . ?
C68 C67 C66 116.2(3) . . ?
C68 C67 C75 123.4(4) . . ?
C67 C68 H68 117.9 . . ?
C69 C68 C67 124.3(3) . . ?
C69 C68 H68 117.9 . . ?
C68 C69 C70 118.2(3) . . ?
C68 C69 C71 121.4(3) . . ?
C70 C69 C71 120.4(3) . . ?
O8 C70 C65 118.6(3) . . ?
O8 C70 C69 122.7(3) . . ?
C65 C70 C69 118.6(3) . . ?
C72 C71 C69 110.9(3) . . ?
C72 C71 C73 109.4(4) . . ?
C72 C71 C74 107.8(4) . . ?
C73 C71 C69 109.8(3) . . ?
C73 C71 C74 107.3(4) . . ?
C74 C71 C69 111.6(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C67 C75 C76 108.9(4) . . ?
C67 C75 C77 109.9(4) . . ?
C67 C75 C78 112.2(4) . . ?
C77 C75 C76 109.0(5) . . ?
C78 C75 C76 107.9(5) . . ?
C78 C75 C77 108.9(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N2 C79 H79A 108.9 . . ?
N2 C79 H79B 108.9 . . ?
N2 C79 C80 113.2(3) . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 H79A 108.9 . . ?
C80 C79 H79B 108.9 . . ?
O10 C80 C79 108.2(3) . . ?
O10 C80 H80A 110.1 . . ?
O10 C80 H80B 110.1 . . ?
C79 C80 H80A 110.1 . . ?
C79 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
O10 C81 H81A 110.3 . . ?
O10 C81 H81B 110.3 . . ?
O10 C81 C82 106.9(3) . . ?
H81A C81 H81B 108.6 . . ?
C82 C81 H81A 110.3 . . ?
C82 C81 H81B 110.3 . . ?
O9 C82 C81 108.9(3) . . ?
O9 C82 H82A 109.9 . . ?
O9 C82 H82B 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
O11 C83 H83A 110.3 . . ?
O11 C83 H83B 110.3 . . ?
O11 C83 C84 107.1(4) . . ?
H83A C83 H83B 108.5 . . ?
C84 C83 H83A 110.3 . . ?
C84 C83 H83B 110.3 . . ?
C83 C84 H84A 110.4 . . ?
C83 C84 H84B 110.4 . . ?
C83 C84 C85 106.4(4) . . ?
H84A C84 H84B 108.6 . . ?
C85 C84 H84A 110.4 . . ?
C85 C84 H84B 110.4 . . ?
C84 C85 H85A 110.8 . . ?
C84 C85 H85B 110.8 . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 C84 104.8(4) . . ?
C86 C85 H85A 110.8 . . ?
C86 C85 H85B 110.8 . . ?
O11 C86 C85 105.1(4) . . ?
O11 C86 H86A 110.7 . . ?
O11 C86 H86B 110.7 . . ?
C85 C86 H86A 110.7 . . ?
C85 C86 H86B 110.7 . . ?
H86A C86 H86B 108.8 . . ?
O12 C87 H87A 110.8 . . ?
O12 C87 H87B 110.8 . . ?
O12 C87 C88 104.9(4) . . ?
H87A C87 H87B 108.8 . . ?
C88 C87 H87A 110.8 . . ?
C88 C87 H87B 110.8 . . ?
C87 C88 H88A 110.1 . . ?
C87 C88 H88B 110.1 . . ?
C87 C88 H88C 112.1 . . ?
C87 C88 H88D 112.1 . . ?
C87 C88 C89 108.2(5) . . ?
C87 C88 C89A 98.2(6) . . ?
H88A C88 H88B 108.4 . . ?
H88C C88 H88D 109.8 . . ?
C89 C88 H88A 110.1 . . ?
C89 C88 H88B 110.1 . . ?
C89A C88 H88C 112.1 . . ?
C89A C88 H88D 112.1 . . ?
C88 C89 H89A 111.4 . . ?
C88 C89 H89B 111.4 . . ?
C88 C89 C90 102.0(5) . . ?
H89A C89 H89B 109.2 . . ?
C90 C89 H89A 111.4 . . ?
C90 C89 H89B 111.4 . . ?
O12 C90 C89 105.6(4) . . ?
O12 C90 H90A 110.6 . . ?
O12 C90 H90B 110.6 . . ?
O12 C90 H90C 111.0 . . ?
O12 C90 H90D 111.0 . . ?
O12 C90 C89A 103.9(5) . . ?
C89 C90 H90A 110.6 . . ?
C89 C90 H90B 110.6 . . ?
H90A C90 H90B 108.7 . . ?
H90C C90 H90D 109.0 . . ?
C89A C90 H90C 111.0 . . ?
C89A C90 H90D 111.0 . . ?
O13 C91 H91A 110.3 . . ?
O13 C91 H91B 110.3 . . ?
O13 C91 C92 107.2(5) . . ?
H91A C91 H91B 108.5 . . ?
C92 C91 H91A 110.3 . . ?
C92 C91 H91B 110.3 . . ?
C91 C92 H92A 110.8 . . ?
C91 C92 H92B 110.8 . . ?
H92A C92 H92B 108.9 . . ?
C93 C92 C91 104.7(5) . . ?
C93 C92 H92A 110.8 . . ?
C93 C92 H92B 110.8 . . ?
C92 C93 H93A 110.8 . . ?
C92 C93 H93B 110.8 . . ?
C92 C93 C94 104.9(5) . . ?
H93A C93 H93B 108.8 . . ?
C94 C93 H93A 110.8 . . ?
C94 C93 H93B 110.8 . . ?
O13 C94 C93 105.5(6) . . ?
O13 C94 H94A 110.6 . . ?
O13 C94 H94B 110.6 . . ?
C93 C94 H94A 110.6 . . ?
C93 C94 H94B 110.6 . . ?
H94A C94 H94B 108.8 . . ?
O14 C95 H95A 111.0 . . ?
O14 C95 H95B 111.0 . . ?
O14 C95 C96 103.9(9) . . ?
H95A C95 H95B 109.0 . . ?
C96 C95 H95A 111.0 . . ?
C96 C95 H95B 111.0 . . ?
C95 C96 H96A 111.1 . . ?
C95 C96 H96B 111.1 . . ?
C95 C96 C97 103.1(8) . . ?
H96A C96 H96B 109.1 . . ?
C97 C96 H96A 111.1 . . ?
C97 C96 H96B 111.1 . . ?
C96 C97 H97A 110.5 . . ?
C96 C97 H97B 110.5 . . ?
H97A C97 H97B 108.7 . . ?
C98 C97 C96 106.0(8) . . ?
C98 C97 H97A 110.5 . . ?
C98 C97 H97B 110.5 . . ?
O14 C98 C97 103.1(9) . . ?
O14 C98 H98A 111.1 . . ?
O14 C98 H98B 111.1 . . ?
C97 C98 H98A 111.1 . . ?
C97 C98 H98B 111.1 . . ?
H98A C98 H98B 109.1 . . ?
C102 O15 C99 131.1(7) . . ?
O15 C102 H10A 113.3 . . ?
O15 C102 H10B 113.3 . . ?
O15 C102 C101 91.8(6) . . ?
H10A C102 H10B 110.6 . . ?
C101 C102 H10A 113.3 . . ?
C101 C102 H10B 113.3 . . ?
H10C C100 H10D 108.1 . . ?
C99 C100 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 C101 110.8(4) . . ?
C101 C100 H10C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
O15 C99 C100 91.3(6) . . ?
O15 C99 H99A 113.4 . . ?
O15 C99 H99B 113.4 . . ?
C100 C99 H99A 113.4 . . ?
C100 C99 H99B 113.4 . . ?
H99A C99 H99B 110.7 . . ?
C102 C101 C100 111.5(4) . . ?
C102 C101 H10E 109.3 . . ?
C102 C101 H10F 109.3 . . ?
C100 C101 H10E 109.3 . . ?
C100 C101 H10F 109.3 . . ?
H10E C101 H10F 108.0 . . ?
H3BA C3B H3BB 109.1 . . ?
C2B C3B H3BA 111.1 . . ?
C2B C3B H3BB 111.1 . . ?
C4B C3B H3BA 111.1 . . ?
C4B C3B H3BB 111.1 . . ?
C4B C3B C2B 103.3(11) . . ?
C3B C2B H2BA 108.8 . . ?
C3B C2B H2BB 108.8 . . ?
C3B C2B C1B 114.0(9) . . ?
H2BA C2B H2BB 107.7 . . ?
C1B C2B H2BA 108.8 . . ?
C1B C2B H2BB 108.8 . . ?
C4B O16 C1B 113.8(4) . . ?
C2B C1B H1BA 113.3 . . ?
C2B C1B H1BB 113.3 . . ?
O16 C1B C2B 91.9(7) . . ?
O16 C1B H1BA 113.3 . . ?
O16 C1B H1BB 113.3 . . ?
H1BA C1B H1BB 110.6 . . ?
C3B C4B O16 95.5(8) . . ?
C3B C4B H4BA 112.6 . . ?
C3B C4B H4BB 112.6 . . ?
O16 C4B H4BA 112.6 . . ?
O16 C4B H4BB 112.6 . . ?
H4BA C4B H4BB 110.1 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
H3CA C3C H3CB 108.4 . . ?
C4C C3C H3CA 110.1 . . ?
C4C C3C H3CB 110.1 . . ?
C4C C3C C2C 108.1(4) . . ?
C2C C3C H3CA 110.1 . . ?
C2C C3C H3CB 110.1 . . ?
C3C C4C H4CA 113.0 . . ?
C3C C4C H4CB 113.0 . . ?
H4CA C4C H4CB 110.4 . . ?
O16A C4C C3C 93.5(8) . . ?
O16A C4C H4CA 113.0 . . ?
O16A C4C H4CB 113.0 . . ?
C3C C2C H2CA 110.1 . . ?
C3C C2C H2CB 110.1 . . ?
H2CA C2C H2CB 108.4 . . ?
C1C C2C C3C 108.0(4) . . ?
C1C C2C H2CA 110.1 . . ?
C1C C2C H2CB 110.1 . . ?
C2C C1C H1CA 112.8 . . ?
C2C C1C H1CB 112.8 . . ?
H1CA C1C H1CB 110.3 . . ?
O16A C1C C2C 94.5(8) . . ?
O16A C1C H1CA 112.8 . . ?
O16A C1C H1CB 112.8 . . ?
C4C O16A C1C 118.6(11) . . ?
C88 C89A C90 102.1(5) . . ?
C88 C89A H89C 111.3 . . ?
C88 C89A H89D 111.3 . . ?
C90 C89A H89C 111.3 . . ?
C90 C89A H89D 111.3 . . ?
H89C C89A H89D 109.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b171217a_0m
_database_code_depnum_ccdc_archive 'CCDC 1852728'
loop_
_audit_author_name
_audit_author_address
'Linyan Hua'
;Soochow University
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H134 N2 O12 Yb2 Zn, 2(C4 H8 O), C6 H14'
_chemical_formula_sum            'C104 H164 N2 O14 Yb2 Zn'
_chemical_formula_weight         2077.81
_chemical_melting_point          ?
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7365(7)
_cell_length_b                   18.4813(9)
_cell_length_c                   23.8894(11)
_cell_angle_alpha                111.217(2)
_cell_angle_beta                 97.959(2)
_cell_angle_gamma                102.216(2)
_cell_volume                     5369.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6033
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            293922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18294
_reflns_number_total             21942
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         21942
_refine_ls_number_restraints     2073
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+15.3099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_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
 C2S-C3S = C3S-C4S = C4S-C5S = C5S-C6S
 1.52 with sigma of 0.01
 C18-C19 = C18-C20 = C18-C21
 1.53 with sigma of 0.02
 O14-C95 = O14-C98 = O14A-C95A = O14A-C98A
 1.42 with sigma of 0.02
 C95-C96 = C96-C97 = C97-C98
 1.52 with sigma of 0.02
 C95A-C96A = C96A-C97A = C97A-C98A
 1.52 with sigma of 0.02
 O14-C96 = O14-C97 = O14A-C96A = O14A-C97A
 2.41 with sigma of 0.02
 C95-C97 = C96-C98 = C95A-C97A = C96A-C98A
 2.49 with sigma of 0.02
 C0AA-C5S
 2.35 with sigma of 0.02
 H91A-H2SA
 2.35 with sigma of 0.02
 H4SB-H6SA
 2.35 with sigma of 0.02
 C3S-C5S = C4S-C6S
 2.3 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97
\\sim C98 \\sim C98A \\sim C95A \\sim C96A \\sim C97A \\sim C2S \\sim C3S \\sim
C4S \\sim C5S \\sim C6S \\sim C0AA: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.01
Uiso(C2S) = Uiso(C3S) = Uiso(C4S) = Uiso(C5S) = Uiso(C6S)
Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C21)
Uiso(O14A) = Uiso(C95A) = Uiso(C96A) = Uiso(C97A) = Uiso(C98A)
Uiso(O14) = Uiso(C95) = Uiso(C96) = Uiso(C97) = Uiso(C98)
4. Others
 Fixed Sof: C95(0.5) H95A(0.5) H95B(0.5) C96(0.5) H96A(0.5) H96B(0.5) C97(0.5)
 H97A(0.5) H97B(0.5) C98(0.5) H98A(0.5) H98B(0.5) O14(0.5) C98A(0.5) H98C(0.5)
 H98D(0.5) C95A(0.5) H95C(0.5) H95D(0.5) C96A(0.5) H96C(0.5) H96D(0.5)
 C97A(0.5) H97C(0.5) H97D(0.5) O14A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C46(H46A,H46B), C67(H67A,H67B), C82(H82A,H82B), C83(H83A,
 H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B),
 C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B),
  C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,
 H97B), C98(H98A,H98B), C98A(H98C,H98D), C95A(H95C,H95D), C96A(H96C,H96D),
 C97A(H97C,H97D), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C25(H25),
 C27(H27), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C57(H57),
  C70(H70), C72(H72)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C2S(H2SA,H2SB,H2SC), C0AA(H0AA,H0AB,
 H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.36588(3) 0.46578(2) 0.71446(2) 0.02563(9) Uani 1 1 d . . . . .
Yb1 Yb 0.31501(2) 0.31022(2) 0.75521(2) 0.01963(4) Uani 1 1 d . . . . .
Yb2 Yb 0.40249(2) 0.60647(2) 0.65773(2) 0.02023(4) Uani 1 1 d . . . . .
O1 O 0.43734(18) 0.42007(15) 0.76371(12) 0.0270(5) Uani 1 1 d . . . . .
O2 O 0.3715(2) 0.22550(15) 0.69076(12) 0.0299(6) Uani 1 1 d . . . . .
O3 O 0.2530(2) 0.35026(15) 0.83329(12) 0.0288(6) Uani 1 1 d . . . . .
O4 O 0.1395(2) 0.23859(16) 0.68977(12) 0.0325(6) Uani 1 1 d . . . . .
O5 O 0.25278(19) 0.37561(16) 0.70287(12) 0.0292(6) Uani 1 1 d . . . . .
O6 O 0.3303(2) 0.56655(15) 0.72588(12) 0.0295(6) Uani 1 1 d . . . . .
O7 O 0.5307(2) 0.70273(16) 0.72040(12) 0.0304(6) Uani 1 1 d . . . . .
O8 O 0.2774(2) 0.55283(15) 0.57995(11) 0.0280(6) Uani 1 1 d . . . . .
O9 O 0.52045(19) 0.56152(15) 0.59250(12) 0.0276(6) Uani 1 1 d . . . . .
O10 O 0.4399(2) 0.49521(15) 0.65923(12) 0.0272(5) Uani 1 1 d . . . . .
O11 O 0.4560(2) 0.31212(17) 0.83235(13) 0.0358(6) Uani 1 1 d . . . . .
O12 O 0.3074(2) 0.70621(17) 0.69339(13) 0.0363(6) Uani 1 1 d . . . . .
N1 N 0.2302(2) 0.17631(18) 0.76379(14) 0.0274(7) Uani 1 1 d . . . . .
N2 N 0.4490(2) 0.68841(17) 0.59226(14) 0.0256(6) Uani 1 1 d . . . . .
C1 C 0.5450(3) 0.4404(3) 0.77654(19) 0.0347(9) Uani 1 1 d . U . . .
H1A H 0.568634 0.466123 0.750027 0.042 Uiso 1 1 calc R . . . .
H1B H 0.565829 0.391125 0.766479 0.042 Uiso 1 1 calc R . . . .
C2 C 0.5966(3) 0.4963(3) 0.84298(19) 0.0364(9) Uani 1 1 d . U . . .
C3 C 0.6980(4) 0.5033(3) 0.8664(2) 0.0528(12) Uani 1 1 d . U . . .
H3 H 0.732486 0.471329 0.841711 0.063 Uiso 1 1 calc R . . . .
C4 C 0.7480(5) 0.5568(4) 0.9258(3) 0.0726(17) Uani 1 1 d . U . . .
H4 H 0.815681 0.560391 0.941152 0.087 Uiso 1 1 calc R . . . .
C5 C 0.6988(6) 0.6044(4) 0.9621(3) 0.0806(19) Uani 1 1 d . U . . .
H5 H 0.733627 0.641862 1.001700 0.097 Uiso 1 1 calc R . . . .
C6 C 0.5983(5) 0.5974(4) 0.9406(3) 0.0726(16) Uani 1 1 d . U . . .
H6 H 0.564310 0.629024 0.965981 0.087 Uiso 1 1 calc R . . . .
C7 C 0.5467(4) 0.5427(3) 0.8804(2) 0.0501(11) Uani 1 1 d . U . . .
H7 H 0.478305 0.537930 0.865755 0.060 Uiso 1 1 calc R . . . .
C8 C 0.3402(3) 0.1471(2) 0.65344(18) 0.0298(8) Uani 1 1 d . U . . .
C9 C 0.2959(3) 0.0910(2) 0.67681(19) 0.0326(8) Uani 1 1 d . U . . .
C10 C 0.2554(4) 0.0096(2) 0.6385(2) 0.0433(10) Uani 1 1 d . U . . .
H10 H 0.226479 -0.026172 0.654831 0.052 Uiso 1 1 calc R . . . .
C11 C 0.2569(4) -0.0201(3) 0.5764(2) 0.0474(10) Uani 1 1 d . U . . .
C12 C 0.3046(4) 0.0356(3) 0.5549(2) 0.0419(9) Uani 1 1 d . U . . .
H12 H 0.307924 0.016643 0.513667 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3475(3) 0.1180(2) 0.59133(18) 0.0326(8) Uani 1 1 d . U . . .
C14 C 0.3994(4) 0.1754(3) 0.56423(19) 0.0380(9) Uani 1 1 d . U . . .
C15 C 0.4081(4) 0.1295(3) 0.4981(2) 0.0542(11) Uani 1 1 d . U . . .
H15A H 0.444677 0.090517 0.497665 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.444273 0.167082 0.483712 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.340694 0.102217 0.471557 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.5080(4) 0.2234(3) 0.6033(2) 0.0517(11) Uani 1 1 d . U . . .
H16A H 0.504965 0.255818 0.644443 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.540106 0.257830 0.585194 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.547202 0.186560 0.604924 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.3356(4) 0.2333(3) 0.5615(2) 0.0451(10) Uani 1 1 d . U . . .
H17A H 0.267838 0.202588 0.536582 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.367425 0.268258 0.543666 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.331654 0.265220 0.602511 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.2096(6) -0.1086(4) 0.5339(3) 0.0920(10) Uani 1 1 d D U . . .
C19 C 0.1323(6) -0.1177(4) 0.4860(3) 0.0920(10) Uani 1 1 d D U . . .
H19A H 0.125911 -0.166266 0.450763 0.138 Uiso 1 1 calc GR . . . .
H19B H 0.148576 -0.071975 0.475344 0.138 Uiso 1 1 calc GR . . . .
H19C H 0.068782 -0.121214 0.498740 0.138 Uiso 1 1 calc GR . . . .
C20 C 0.2956(6) -0.1401(4) 0.5002(3) 0.0920(10) Uani 1 1 d D U . . .
H20A H 0.269589 -0.197100 0.475217 0.138 Uiso 1 1 calc GR . . . .
H20B H 0.355850 -0.129931 0.530820 0.138 Uiso 1 1 calc GR . . . .
H20C H 0.312684 -0.111876 0.474551 0.138 Uiso 1 1 calc GR . . . .
C21 C 0.1939(6) -0.1639(4) 0.5667(3) 0.0920(10) Uani 1 1 d D U . . .
H21A H 0.141343 -0.154286 0.588749 0.138 Uiso 1 1 calc GR . . . .
H21B H 0.256654 -0.153775 0.595275 0.138 Uiso 1 1 calc GR . . . .
H21C H 0.173471 -0.219085 0.537069 0.138 Uiso 1 1 calc GR . . . .
C22 C 0.2948(3) 0.1206(2) 0.74412(19) 0.0338(9) Uani 1 1 d . U . . .
H22A H 0.270408 0.074129 0.753559 0.041 Uiso 1 1 calc R . . . .
H22B H 0.364552 0.148298 0.768390 0.041 Uiso 1 1 calc R . . . .
C23 C 0.1860(3) 0.3248(2) 0.86230(17) 0.0288(8) Uani 1 1 d . U . . .
C24 C 0.1308(3) 0.3751(3) 0.89565(19) 0.0343(8) Uani 1 1 d . U . . .
C25 C 0.0603(3) 0.3427(3) 0.92322(19) 0.0382(9) Uani 1 1 d . U . . .
H25 H 0.023384 0.375518 0.944692 0.046 Uiso 1 1 calc R . . . .
C26 C 0.0419(3) 0.2643(3) 0.9206(2) 0.0398(9) Uani 1 1 d . U . . .
C27 C 0.0986(3) 0.2175(3) 0.8889(2) 0.0384(9) Uani 1 1 d . U . . .
H27 H 0.088403 0.164862 0.886330 0.046 Uiso 1 1 calc R . . . .
C28 C 0.1708(3) 0.2463(2) 0.86066(17) 0.0301(8) Uani 1 1 d . U . . .
C29 C 0.1483(4) 0.4627(3) 0.9012(2) 0.0440(10) Uani 1 1 d . U . . .
C30 C 0.2607(4) 0.5106(3) 0.9304(3) 0.0569(12) Uani 1 1 d . U . . .
H30A H 0.279561 0.511504 0.970883 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.270486 0.564997 0.933385 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.302788 0.485388 0.905126 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.0851(5) 0.5078(3) 0.9418(3) 0.0624(13) Uani 1 1 d . U . . .
H31A H 0.101452 0.507382 0.982058 0.094 Uiso 1 1 calc GR . . . .
H31B H 0.013468 0.481487 0.923333 0.094 Uiso 1 1 calc GR . . . .
H31C H 0.100798 0.562647 0.945429 0.094 Uiso 1 1 calc GR . . . .
C32 C 0.1170(4) 0.4617(3) 0.8369(2) 0.0521(11) Uani 1 1 d . U . . .
H32A H 0.128020 0.516216 0.840078 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.045783 0.432704 0.819359 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.157498 0.435463 0.810946 0.078 Uiso 1 1 calc GR . . . .
C33 C -0.0368(4) 0.2340(3) 0.9530(2) 0.0508(11) Uani 1 1 d . U . . .
C34 C -0.0504(5) 0.1477(4) 0.9420(3) 0.0850(17) Uani 1 1 d . U . . .
H34A H -0.095272 0.133020 0.966037 0.128 Uiso 1 1 calc GR . . . .
H34B H 0.014926 0.139841 0.953938 0.128 Uiso 1 1 calc GR . . . .
H34C H -0.079745 0.114312 0.898960 0.128 Uiso 1 1 calc GR . . . .
C35 C -0.1378(4) 0.2480(4) 0.9346(3) 0.0714(14) Uani 1 1 d . U . . .
H35A H -0.162921 0.220933 0.890573 0.107 Uiso 1 1 calc GR . . . .
H35B H -0.128972 0.305018 0.947147 0.107 Uiso 1 1 calc GR . . . .
H35C H -0.186110 0.227076 0.954315 0.107 Uiso 1 1 calc GR . . . .
C36 C 0.0033(5) 0.2842(4) 1.0239(3) 0.0681(14) Uani 1 1 d . U . . .
H36A H -0.046579 0.268281 1.044799 0.102 Uiso 1 1 calc GR . . . .
H36B H 0.014940 0.340754 1.032769 0.102 Uiso 1 1 calc GR . . . .
H36C H 0.066432 0.274672 1.037937 0.102 Uiso 1 1 calc GR . . . .
C37 C 0.2340(3) 0.1934(2) 0.83051(18) 0.0341(9) Uani 1 1 d . U . . .
H37A H 0.304868 0.218711 0.853539 0.041 Uiso 1 1 calc R . . . .
H37B H 0.211928 0.142152 0.834080 0.041 Uiso 1 1 calc R . . . .
C38 C 0.1226(3) 0.1375(2) 0.72812(19) 0.0332(8) Uani 1 1 d . U . . .
H38A H 0.077822 0.157451 0.754293 0.040 Uiso 1 1 calc R . . . .
H38B H 0.107239 0.079607 0.716471 0.040 Uiso 1 1 calc R . . . .
C39 C 0.1004(3) 0.1531(2) 0.67092(19) 0.0356(9) Uani 1 1 d . U . . .
H39A H 0.133858 0.124379 0.640412 0.043 Uiso 1 1 calc R . . . .
H39B H 0.027187 0.135377 0.653068 0.043 Uiso 1 1 calc R . . . .
C40 C 0.1077(3) 0.2661(3) 0.64283(19) 0.0371(9) Uani 1 1 d . U . . .
H40A H 0.033519 0.250376 0.629740 0.045 Uiso 1 1 calc R . . . .
H40B H 0.135053 0.243404 0.607139 0.045 Uiso 1 1 calc R . . . .
C41 C 0.1498(3) 0.3562(3) 0.6724(2) 0.0351(9) Uani 1 1 d . U . . .
H41A H 0.144841 0.378184 0.641227 0.042 Uiso 1 1 calc R . . . .
H41B H 0.110915 0.379261 0.701716 0.042 Uiso 1 1 calc R . . . .
C42 C 0.4744(4) 0.3545(3) 0.8989(2) 0.0467(11) Uani 1 1 d . U . . .
H42A H 0.410304 0.354701 0.911554 0.056 Uiso 1 1 calc R . . . .
H42B H 0.515962 0.410004 0.912723 0.056 Uiso 1 1 calc R . . . .
C43 C 0.5306(6) 0.3072(5) 0.9246(3) 0.0834(19) Uani 1 1 d . U . . .
H43A H 0.585403 0.343502 0.960360 0.100 Uiso 1 1 calc R . . . .
H43B H 0.484026 0.271397 0.936692 0.100 Uiso 1 1 calc R . . . .
C44 C 0.5726(7) 0.2598(6) 0.8739(4) 0.106(2) Uani 1 1 d . U . . .
H44A H 0.646740 0.274211 0.886661 0.127 Uiso 1 1 calc R . . . .
H44B H 0.545210 0.202332 0.862808 0.127 Uiso 1 1 calc R . . . .
C45 C 0.5418(4) 0.2799(4) 0.8212(3) 0.0573(13) Uani 1 1 d . U . . .
H45A H 0.597762 0.319806 0.818776 0.069 Uiso 1 1 calc R . . . .
H45B H 0.521881 0.231973 0.782829 0.069 Uiso 1 1 calc R . . . .
C46 C 0.2508(4) 0.5820(3) 0.7557(2) 0.0495(11) Uani 1 1 d . U . . .
H46A H 0.212447 0.532156 0.756745 0.059 Uiso 1 1 calc R . . . .
H46B H 0.204417 0.598669 0.731701 0.059 Uiso 1 1 calc R . . . .
C47 C 0.2880(5) 0.6472(3) 0.8218(3) 0.0554(13) Uani 1 1 d . U . . .
C48 C 0.3883(5) 0.6716(4) 0.8535(3) 0.0689(15) Uani 1 1 d . U . . .
H48 H 0.435737 0.649070 0.834360 0.083 Uiso 1 1 calc R . . . .
C49 C 0.4193(7) 0.7287(5) 0.9129(3) 0.098(2) Uani 1 1 d . U . . .
H49 H 0.487494 0.744264 0.933988 0.117 Uiso 1 1 calc R . . . .
C50 C 0.3515(8) 0.7630(5) 0.9414(4) 0.119(3) Uani 1 1 d . U . . .
H50 H 0.373222 0.801682 0.981909 0.143 Uiso 1 1 calc R . . . .
C51 C 0.2531(7) 0.7409(5) 0.9110(4) 0.105(2) Uani 1 1 d . U . . .
H51 H 0.207142 0.765372 0.930206 0.127 Uiso 1 1 calc R . . . .
C52 C 0.2190(6) 0.6817(4) 0.8509(3) 0.0821(18) Uani 1 1 d . U . . .
H52 H 0.150353 0.665466 0.830528 0.099 Uiso 1 1 calc R . . . .
C53 C 0.6135(3) 0.7545(2) 0.71971(19) 0.0318(8) Uani 1 1 d . U . . .
C54 C 0.7098(3) 0.7771(3) 0.7614(2) 0.0382(9) Uani 1 1 d . U . . .
C55 C 0.7927(4) 0.8285(3) 0.7543(2) 0.0469(10) Uani 1 1 d . U . . .
H55 H 0.855911 0.842845 0.781427 0.056 Uiso 1 1 calc R . . . .
C56 C 0.7875(4) 0.8598(3) 0.7094(2) 0.0456(10) Uani 1 1 d . U . . .
C57 C 0.6919(3) 0.8397(3) 0.6711(2) 0.0424(10) Uani 1 1 d . U . . .
H57 H 0.684805 0.860974 0.641422 0.051 Uiso 1 1 calc R . . . .
C58 C 0.6059(3) 0.7884(2) 0.67570(19) 0.0316(8) Uani 1 1 d . U . . .
C59 C 0.7204(4) 0.7483(3) 0.8141(2) 0.0492(11) Uani 1 1 d . U . . .
C60 C 0.6932(4) 0.6557(3) 0.7882(3) 0.0591(12) Uani 1 1 d . U . . .
H60A H 0.622149 0.633037 0.766823 0.089 Uiso 1 1 calc GR . . . .
H60B H 0.705469 0.638882 0.821468 0.089 Uiso 1 1 calc GR . . . .
H60C H 0.734813 0.637109 0.759957 0.089 Uiso 1 1 calc GR . . . .
C61 C 0.6497(5) 0.7782(4) 0.8556(3) 0.0675(13) Uani 1 1 d . U . . .
H61A H 0.670850 0.836268 0.874394 0.101 Uiso 1 1 calc GR . . . .
H61B H 0.653107 0.757609 0.887168 0.101 Uiso 1 1 calc GR . . . .
H61C H 0.580520 0.759475 0.831272 0.101 Uiso 1 1 calc GR . . . .
C62 C 0.8302(4) 0.7815(4) 0.8551(3) 0.0714(15) Uani 1 1 d . U . . .
H62A H 0.876873 0.763699 0.830386 0.107 Uiso 1 1 calc GR . . . .
H62B H 0.833148 0.762050 0.887284 0.107 Uiso 1 1 calc GR . . . .
H62C H 0.848925 0.839622 0.873099 0.107 Uiso 1 1 calc GR . . . .
C63 C 0.8827(4) 0.9186(3) 0.7072(3) 0.0576(13) Uani 1 1 d . U . . .
C64 C 0.9084(5) 0.9968(4) 0.7652(3) 0.0857(17) Uani 1 1 d . U . . .
H64A H 0.903999 0.984002 0.800465 0.129 Uiso 1 1 calc GR . . . .
H64B H 0.860575 1.026610 0.760773 0.129 Uiso 1 1 calc GR . . . .
H64C H 0.976605 1.028920 0.770793 0.129 Uiso 1 1 calc GR . . . .
C65 C 0.9731(5) 0.8861(4) 0.7080(3) 0.0821(16) Uani 1 1 d . U . . .
H65A H 0.959685 0.837227 0.671622 0.123 Uiso 1 1 calc GR . . . .
H65B H 0.985846 0.874712 0.744048 0.123 Uiso 1 1 calc GR . . . .
H65C H 1.032167 0.925421 0.708830 0.123 Uiso 1 1 calc GR . . . .
C66 C 0.8659(5) 0.9379(5) 0.6517(3) 0.0943(19) Uani 1 1 d . U . . .
H66A H 0.927034 0.975182 0.652562 0.141 Uiso 1 1 calc GR . . . .
H66B H 0.810239 0.961758 0.651911 0.141 Uiso 1 1 calc GR . . . .
H66C H 0.849543 0.889039 0.614947 0.141 Uiso 1 1 calc GR . . . .
C67 C 0.5022(3) 0.7740(2) 0.63565(19) 0.0354(9) Uani 1 1 d . U . . .
H67A H 0.457981 0.793335 0.662466 0.042 Uiso 1 1 calc R . . . .
H67B H 0.510929 0.806519 0.611663 0.042 Uiso 1 1 calc R . . . .
C68 C 0.2466(3) 0.5463(2) 0.52267(17) 0.0249(7) Uani 1 1 d . U . . .
C69 C 0.1762(3) 0.4752(2) 0.47584(17) 0.0275(7) Uani 1 1 d . U . . .
C70 C 0.1477(3) 0.4747(3) 0.41757(18) 0.0339(8) Uani 1 1 d . U . . .
H70 H 0.102016 0.427803 0.386899 0.041 Uiso 1 1 calc R . . . .
C71 C 0.1829(3) 0.5397(3) 0.40184(18) 0.0335(8) Uani 1 1 d . U . . .
C72 C 0.2521(3) 0.6078(3) 0.44845(18) 0.0325(8) Uani 1 1 d . U . . .
H72 H 0.278195 0.652205 0.439691 0.039 Uiso 1 1 calc R . . . .
C73 C 0.2843(3) 0.6127(2) 0.50774(18) 0.0279(8) Uani 1 1 d . U . . .
C74 C 0.1448(3) 0.5391(3) 0.3379(2) 0.0448(10) Uani 1 1 d . U . . .
C75 C 0.0970(4) 0.6097(4) 0.3464(3) 0.0641(12) Uani 1 1 d . U . . .
H75A H 0.074970 0.611082 0.306965 0.096 Uiso 1 1 calc GR . . . .
H75B H 0.147146 0.659859 0.373263 0.096 Uiso 1 1 calc GR . . . .
H75C H 0.039239 0.602154 0.364271 0.096 Uiso 1 1 calc GR . . . .
C76 C 0.2342(4) 0.5540(3) 0.3083(2) 0.0472(10) Uani 1 1 d . U . . .
H76A H 0.265856 0.510942 0.301652 0.071 Uiso 1 1 calc GR . . . .
H76B H 0.283635 0.604551 0.335089 0.071 Uiso 1 1 calc GR . . . .
H76C H 0.209496 0.555962 0.269380 0.071 Uiso 1 1 calc GR . . . .
C77 C 0.0677(5) 0.4605(4) 0.2946(3) 0.0828(17) Uani 1 1 d . U . . .
H77A H 0.049717 0.461456 0.254677 0.124 Uiso 1 1 calc GR . . . .
H77B H 0.007410 0.453333 0.310447 0.124 Uiso 1 1 calc GR . . . .
H77C H 0.096616 0.416562 0.291169 0.124 Uiso 1 1 calc GR . . . .
C78 C 0.1285(3) 0.4030(2) 0.49063(18) 0.0313(8) Uani 1 1 d . U . . .
C79 C 0.0541(4) 0.3329(3) 0.4334(2) 0.0568(12) Uani 1 1 d . U . . .
H79A H 0.000111 0.351308 0.418023 0.085 Uiso 1 1 calc GR . . . .
H79B H 0.025207 0.289353 0.444432 0.085 Uiso 1 1 calc GR . . . .
H79C H 0.090388 0.314177 0.401940 0.085 Uiso 1 1 calc GR . . . .
C80 C 0.2098(3) 0.3692(3) 0.5144(2) 0.0382(9) Uani 1 1 d . U . . .
H80A H 0.242116 0.345682 0.481908 0.057 Uiso 1 1 calc GR . . . .
H80B H 0.177944 0.328597 0.527462 0.057 Uiso 1 1 calc GR . . . .
H80C H 0.260272 0.412185 0.548667 0.057 Uiso 1 1 calc GR . . . .
C81 C 0.0665(3) 0.4301(3) 0.5394(2) 0.0403(9) Uani 1 1 d . U . . .
H81A H 0.111313 0.472497 0.576566 0.060 Uiso 1 1 calc GR . . . .
H81B H 0.035501 0.384995 0.548219 0.060 Uiso 1 1 calc GR . . . .
H81C H 0.014008 0.449701 0.523941 0.060 Uiso 1 1 calc GR . . . .
C82 C 0.3531(3) 0.6916(2) 0.55659(19) 0.0324(8) Uani 1 1 d . U . . .
H82A H 0.372029 0.728415 0.536943 0.039 Uiso 1 1 calc R . . . .
H82B H 0.313872 0.714684 0.585642 0.039 Uiso 1 1 calc R . . . .
C83 C 0.5113(3) 0.6558(2) 0.54888(18) 0.0316(8) Uani 1 1 d . U . . .
H83A H 0.551599 0.699588 0.541147 0.038 Uiso 1 1 calc R . . . .
H83B H 0.465972 0.616623 0.509878 0.038 Uiso 1 1 calc R . . . .
C84 C 0.5822(3) 0.6161(2) 0.57274(19) 0.0311(8) Uani 1 1 d . U . . .
H84A H 0.612302 0.586827 0.540381 0.037 Uiso 1 1 calc R . . . .
H84B H 0.636957 0.656258 0.607040 0.037 Uiso 1 1 calc R . . . .
C85 C 0.5773(3) 0.5151(2) 0.61288(18) 0.0295(8) Uani 1 1 d . U . . .
H85A H 0.627839 0.549263 0.651276 0.035 Uiso 1 1 calc R . . . .
H85B H 0.611945 0.488971 0.581980 0.035 Uiso 1 1 calc R . . . .
C86 C 0.4978(3) 0.4535(2) 0.62195(18) 0.0283(8) Uani 1 1 d . U . . .
H86A H 0.453803 0.414600 0.582386 0.034 Uiso 1 1 calc R . . . .
H86B H 0.530458 0.424554 0.641914 0.034 Uiso 1 1 calc R . . . .
C87 C 0.3439(4) 0.7796(3) 0.7494(2) 0.0488(11) Uani 1 1 d . U . . .
H87A H 0.411716 0.810568 0.751346 0.059 Uiso 1 1 calc R . . . .
H87B H 0.346318 0.767354 0.785680 0.059 Uiso 1 1 calc R . . . .
C88 C 0.2682(6) 0.8245(5) 0.7452(4) 0.115(3) Uani 1 1 d . U . . .
H88A H 0.286973 0.858620 0.723372 0.138 Uiso 1 1 calc R . . . .
H88B H 0.262944 0.858065 0.785971 0.138 Uiso 1 1 calc R . . . .
C89 C 0.1705(6) 0.7606(5) 0.7103(4) 0.109(3) Uani 1 1 d . U . . .
H89A H 0.135771 0.743346 0.737959 0.131 Uiso 1 1 calc R . . . .
H89B H 0.125307 0.779981 0.687888 0.131 Uiso 1 1 calc R . . . .
C90 C 0.2001(4) 0.6943(3) 0.6677(3) 0.0542(12) Uani 1 1 d . U . . .
H90A H 0.158576 0.642684 0.664157 0.065 Uiso 1 1 calc R . . . .
H90B H 0.191015 0.695395 0.627058 0.065 Uiso 1 1 calc R . . . .
O13 O 0.8742(9) 0.1936(8) 0.7008(5) 0.229(5) Uani 1 1 d . . . . .
C91 C 0.7698(15) 0.1800(13) 0.6866(9) 0.252(5) Uani 1 1 d . U . . .
H91A H 0.735619 0.126743 0.683654 0.303 Uiso 1 1 calc DR . . . .
H91B H 0.747894 0.182552 0.647084 0.303 Uiso 1 1 calc R . . . .
C92 C 0.9083(9) 0.2453(8) 0.7606(5) 0.150(4) Uani 1 1 d . U . . .
H92A H 0.974037 0.282388 0.766180 0.180 Uiso 1 1 calc R . . . .
H92B H 0.918470 0.215105 0.785655 0.180 Uiso 1 1 calc R . . . .
C93 C 0.8368(9) 0.2914(8) 0.7815(5) 0.152(4) Uani 1 1 d . U . . .
H93A H 0.857460 0.345079 0.781759 0.183 Uiso 1 1 calc R . . . .
H93B H 0.828943 0.295842 0.822271 0.183 Uiso 1 1 calc R . . . .
C94 C 0.7437(9) 0.2404(9) 0.7340(7) 0.177(4) Uani 1 1 d . U . . .
H94A H 0.694514 0.215164 0.751640 0.212 Uiso 1 1 calc R . . . .
H94B H 0.712968 0.272943 0.716969 0.212 Uiso 1 1 calc R . . . .
C95 C 0.243(3) 1.055(2) 0.9503(19) 0.302(8) Uiso 0.5 1 d D U P A 1
H95A H 0.237948 1.109636 0.962990 0.362 Uiso 0.5 1 calc R . P A 1
H95B H 0.314701 1.057088 0.961107 0.362 Uiso 0.5 1 calc R . P A 1
C96 C 0.182(4) 1.012(3) 0.9835(12) 0.302(8) Uiso 0.5 1 d D U P A 1
H96A H 0.148289 1.046841 1.009760 0.362 Uiso 0.5 1 calc R . P A 1
H96B H 0.226132 0.994869 1.008623 0.362 Uiso 0.5 1 calc R . P A 1
C97 C 0.102(3) 0.937(2) 0.931(2) 0.302(8) Uiso 0.5 1 d D U P A 1
H97A H 0.106027 0.887963 0.935484 0.362 Uiso 0.5 1 calc R . P A 1
H97B H 0.033262 0.942364 0.931431 0.362 Uiso 0.5 1 calc R . P A 1
C98 C 0.130(3) 0.937(2) 0.8717(14) 0.302(8) Uiso 0.5 1 d D U P A 1
H98A H 0.157603 0.892532 0.853661 0.362 Uiso 0.5 1 calc R . P A 1
H98B H 0.068772 0.930608 0.842272 0.362 Uiso 0.5 1 calc R . P A 1
O14 O 0.203(3) 1.011(2) 0.8839(15) 0.302(8) Uiso 0.5 1 d D . P A 1
C98A C 0.311(3) 1.012(3) 0.909(2) 0.325(8) Uiso 0.5 1 d D U P B 2
H98C H 0.377710 1.007373 0.925293 0.390 Uiso 0.5 1 calc R . P B 2
H98D H 0.305381 1.002583 0.866013 0.390 Uiso 0.5 1 calc R . P B 2
C95A C 0.202(3) 1.082(2) 0.961(2) 0.325(8) Uiso 0.5 1 d D U P B 2
H95C H 0.166270 1.116262 0.949213 0.390 Uiso 0.5 1 calc R . P B 2
H95D H 0.211843 1.097779 1.005052 0.390 Uiso 0.5 1 calc R . P B 2
C96A C 0.138(2) 0.993(3) 0.926(2) 0.325(8) Uiso 0.5 1 d D U P B 2
H96C H 0.093861 0.983513 0.887614 0.390 Uiso 0.5 1 calc R . P B 2
H96D H 0.095885 0.975701 0.951521 0.390 Uiso 0.5 1 calc R . P B 2
C97A C 0.223(4) 0.9479(16) 0.916(2) 0.325(8) Uiso 0.5 1 d D U P B 2
H97C H 0.198983 0.898273 0.878568 0.390 Uiso 0.5 1 calc R . P B 2
H97D H 0.245246 0.935400 0.950682 0.390 Uiso 0.5 1 calc R . P B 2
O14A O 0.300(3) 1.0895(19) 0.9437(17) 0.325(8) Uiso 0.5 1 d D . P B 2
C2S C 0.5400(18) 0.0153(14) 0.6573(10) 0.328(5) Uiso 1 1 d D U . . .
H2SA H 0.557839 0.066079 0.653400 0.493 Uiso 1 1 calc DGR . . . .
H2SB H 0.468832 -0.011998 0.638044 0.493 Uiso 1 1 calc GR . . . .
H2SC H 0.580989 -0.017675 0.637513 0.493 Uiso 1 1 calc GR . . . .
C3S C 0.5595(18) 0.0302(14) 0.7244(10) 0.328(5) Uiso 1 1 d D U . . .
H3SA H 0.631897 0.034288 0.734626 0.394 Uiso 1 1 calc R . . . .
H3SB H 0.555414 0.085124 0.743960 0.394 Uiso 1 1 calc R . . . .
C4S C 0.5174(15) -0.0083(14) 0.7644(9) 0.328(5) Uiso 1 1 d D U . . .
H4SA H 0.487684 -0.066038 0.740533 0.394 Uiso 1 1 calc R . . . .
H4SB H 0.463903 0.014371 0.779574 0.394 Uiso 1 1 calc DR . . . .
C5S C 0.6040(14) 0.0069(15) 0.8190(10) 0.328(5) Uiso 1 1 d D U . . .
H5SA H 0.632156 -0.038631 0.812320 0.394 Uiso 1 1 calc R . . . .
H5SB H 0.658501 0.056050 0.829704 0.394 Uiso 1 1 calc R . . . .
C6S C 0.5373(16) 0.0155(15) 0.8659(9) 0.328(5) Uiso 1 1 d D U . . .
H6SA H 0.529468 0.069651 0.881870 0.394 Uiso 1 1 calc DR . . . .
H6SB H 0.469915 -0.023036 0.846836 0.394 Uiso 1 1 calc R . . . .
C0AA C 0.5886(19) -0.0002(15) 0.9142(10) 0.355(7) Uiso 1 1 d D U . . .
H0AA H 0.651072 -0.011732 0.905256 0.532 Uiso 1 1 calc GR . . . .
H0AB H 0.545329 -0.045947 0.917486 0.532 Uiso 1 1 calc GR . . . .
H0AC H 0.604156 0.046318 0.952497 0.532 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Yb1 3.3265(4) . ?
Zn1 Yb2 3.3220(4) . ?
Zn1 O1 1.952(2) . ?
Zn1 O5 1.928(2) . ?
Zn1 O6 1.959(3) . ?
Zn1 O10 1.930(2) . ?
C98Ab H98C 0.9700 . ?
C98Ab H98D 0.9700 . ?
C95Ab H95C 0.9700 . ?
C95Ab H95D 0.9700 . ?
C95Ab C96A 1.536(18) . ?
C96Ab H96C 0.9700 . ?
C96Ab H96D 0.9700 . ?
C98Ab C97A 1.572(18) . ?
C96Ab C97A 1.570(19) . ?
C97Ab H97C 0.9700 . ?
C97Ab H97D 0.9700 . ?
C95Ab O14A 1.465(19) . ?
C98Ab O14A 1.430(19) . ?
Yb1 O1 2.269(2) . ?
Yb1 O2 2.127(3) . ?
Yb1 O3 2.112(2) . ?
Yb1 O4 2.474(3) . ?
Yb1 O5 2.234(2) . ?
Yb1 O11 2.467(3) . ?
Yb1 N1 2.596(3) . ?
Yb2 O6 2.277(2) . ?
Yb2 O7 2.127(3) . ?
Yb2 O8 2.109(2) . ?
Yb2 O9 2.465(2) . ?
Yb2 O10 2.233(2) . ?
Yb2 O12 2.454(3) . ?
Yb2 N2 2.594(3) . ?
O1 C1 1.407(4) . ?
O2 C8 1.332(4) . ?
O3 C23 1.333(4) . ?
O4 C39 1.430(5) . ?
O4 C40 1.441(5) . ?
O5 C41 1.404(4) . ?
O6 C46 1.408(5) . ?
O7 C53 1.329(5) . ?
O8 C68 1.328(4) . ?
O9 C84 1.433(4) . ?
O9 C85 1.437(4) . ?
O10 C86 1.407(4) . ?
O11 C42 1.452(5) . ?
O11 C45 1.443(5) . ?
O12 C87 1.448(5) . ?
O12 C90 1.454(5) . ?
N1 C22 1.489(5) . ?
N1 C37 1.499(5) . ?
N1 C38 1.478(5) . ?
N2 C67 1.492(5) . ?
N2 C82 1.491(5) . ?
N2 C83 1.477(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.510(6) . ?
C2 C3 1.388(6) . ?
C2 C7 1.366(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.398(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(5) . ?
C8 C13 1.410(5) . ?
C9 C10 1.385(6) . ?
C9 C22 1.503(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(6) . ?
C11 C12 1.395(6) . ?
C11 C18 1.514(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(6) . ?
C13 C14 1.536(5) . ?
C14 C15 1.534(6) . ?
C14 C16 1.530(7) . ?
C14 C17 1.532(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.384(9) . ?
C18 C20 1.611(9) . ?
C18 C21 1.495(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.415(5) . ?
C23 C28 1.407(5) . ?
C24 C25 1.395(6) . ?
C24 C29 1.539(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(6) . ?
C26 C27 1.381(6) . ?
C26 C33 1.540(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(5) . ?
C28 C37 1.501(6) . ?
C29 C30 1.526(7) . ?
C29 C31 1.529(6) . ?
C29 C32 1.529(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.485(8) . ?
C33 C35 1.501(8) . ?
C33 C36 1.555(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.500(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.495(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.510(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.485(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.469(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.531(7) . ?
C47 C48 1.370(8) . ?
C47 C52 1.379(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.367(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.359(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.343(12) . ?
C51 H51 0.9300 . ?
C51 C52 1.391(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.421(6) . ?
C53 C58 1.408(5) . ?
C54 C55 1.393(6) . ?
C54 C59 1.534(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.391(7) . ?
C56 C57 1.384(7) . ?
C56 C63 1.535(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.394(6) . ?
C58 C67 1.514(6) . ?
C59 C60 1.533(7) . ?
C59 C61 1.526(8) . ?
C59 C62 1.541(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.528(8) . ?
C63 C65 1.490(9) . ?
C63 C66 1.493(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.418(5) . ?
C68 C73 1.415(5) . ?
C69 C70 1.389(5) . ?
C69 C78 1.540(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.396(6) . ?
C71 C72 1.384(6) . ?
C71 C74 1.539(5) . ?
C72 H72 0.9300 . ?
C72 C73 1.388(5) . ?
C73 C82 1.504(6) . ?
C74 C75 1.545(7) . ?
C74 C76 1.525(6) . ?
C74 C77 1.503(8) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.538(6) . ?
C78 C80 1.528(6) . ?
C78 C81 1.538(6) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.506(5) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.502(5) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.474(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.483(11) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.456(8) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
O13 C91 1.375(18) . ?
O13 C92 1.346(12) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C94 1.422(18) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.458(13) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.458(15) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C98A H98A 0.9700 . ?
C98A H98B 0.9700 . ?
C98A O14 1.407(18) . ?
C95A H95A 0.9700 . ?
C95A H95B 0.9700 . ?
C95A C96 1.523(17) . ?
C96A H96A 0.9700 . ?
C96A H96B 0.9700 . ?
C97A H97A 0.9700 . ?
C97A H97B 0.9700 . ?
C97A C98 1.518(17) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2S C3S 1.500(9) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C4S 1.490(9) . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S C5S 1.537(10) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C5S C6S 1.529(10) . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C6S C0AA 1.42(2) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

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
Yb2 Zn1 Yb1 173.546(15) . . ?
O1 Zn1 Yb1 41.51(7) . . ?
O1 Zn1 Yb2 142.80(7) . . ?
O1 Zn1 O6 138.71(11) . . ?
C96Ab C97Ab C98A 102.6(14) . . ?
O14Ab C98Ab H98C 110.5 . . ?
C97Ab C98Ab H98C 110.5 . . ?
H98Cb C98Ab H98D 108.6 . . ?
C97Ab C98Ab H98D 110.4 . . ?
O5 Zn1 Yb1 40.23(7) . . ?
O5 Zn1 Yb2 135.08(7) . . ?
O5 Zn1 O1 81.74(10) . . ?
O5 Zn1 O6 114.87(11) . . ?
O5 Zn1 O10 133.64(12) . . ?
O6 Zn1 Yb1 140.80(7) . . ?
O6 Zn1 Yb2 41.90(7) . . ?
O10 Zn1 Yb1 136.90(7) . . ?
O10 Zn1 Yb2 40.35(7) . . ?
O10 Zn1 O1 114.56(11) . . ?
O10 Zn1 O6 82.10(10) . . ?
O1 Yb1 Zn1 34.76(6) . . ?
O1 Yb1 O4 133.62(9) . . ?
O1 Yb1 O11 79.54(9) . . ?
O1 Yb1 N1 160.25(10) . . ?
O2 Yb1 Zn1 101.39(7) . . ?
O2 Yb1 O1 94.53(10) . . ?
O2 Yb1 O4 89.36(10) . . ?
O2 Yb1 O5 104.56(10) . . ?
O2 Yb1 O11 84.25(10) . . ?
O2 Yb1 N1 78.05(10) . . ?
O3 Yb1 Zn1 105.27(7) . . ?
O3 Yb1 O1 105.53(10) . . ?
O3 Yb1 O2 153.15(10) . . ?
O3 Yb1 O4 89.47(10) . . ?
O3 Yb1 O5 99.34(10) . . ?
O3 Yb1 O11 82.11(10) . . ?
O3 Yb1 N1 77.13(10) . . ?
O4 Yb1 Zn1 99.23(6) . . ?
O14Ab C98Ab H98D 110.3 . . ?
C98Ab O14Ab C95A 110.6(13) . . ?
O14Ab C95Ab H95C 110.2 . . ?
C96Ab C95Ab H95D 110.1 . . ?
H95Cb C95Ab H95D 108.4 . . ?
O14Ab C95Ab H95D 110.1 . . ?
O14Ab C95Ab C96A 107.9(15) . . ?
C97Ab C96Ab H96C 111.4 . . ?
C95Ab C96Ab H96C 111.4 . . ?
H96Cb C96Ab H96D 109.2 . . ?
C95Ab C96Ab H96D 111.4 . . ?
C97Ab C96Ab H96D 111.3 . . ?
O14Ab C98Ab C97A 106.5(15) . . ?
C95Ab C96Ab C97A 102.0(14) . . ?
C96Ab C97Ab H97C 111.2 . . ?
C98Ab C97Ab H97C 111.2 . . ?
H97Cb C97Ab H97D 109.2 . . ?
C98Ab C97Ab H97D 111.2 . . ?
C96Ab C97Ab H97D 111.3 . . ?
H98Aa C98A H98B 108.2 . . ?
H95Aa C95A H95B 108.3 . . ?
H96Aa C96A H96B 108.9 . . ?
H97Aa C97A H97B 108.8 . . ?
O4 Yb1 N1 65.22(9) . . ?
O5 Yb1 Zn1 33.89(6) . . ?
O5 Yb1 O1 68.65(9) . . ?
O5 Yb1 O4 65.68(9) . . ?
O5 Yb1 O11 147.42(9) . . ?
O5 Yb1 N1 130.79(10) . . ?
O11 Yb1 Zn1 114.06(7) . . ?
O11 Yb1 O4 146.71(9) . . ?
O11 Yb1 N1 81.50(10) . . ?
N1 Yb1 Zn1 164.39(7) . . ?
O6 Yb2 Zn1 35.06(6) . . ?
O6 Yb2 O9 134.85(9) . . ?
O6 Yb2 O12 79.08(9) . . ?
O6 Yb2 N2 159.93(9) . . ?
O7 Yb2 Zn1 106.57(7) . . ?
O7 Yb2 O6 99.67(10) . . ?
O7 Yb2 O9 87.39(10) . . ?
O7 Yb2 O10 104.04(10) . . ?
O7 Yb2 O12 83.67(10) . . ?
O7 Yb2 N2 78.41(10) . . ?
O8 Yb2 Zn1 99.83(7) . . ?
O8 Yb2 O6 100.14(10) . . ?
O8 Yb2 O7 153.42(10) . . ?
O8 Yb2 O9 91.08(9) . . ?
O8 Yb2 O10 99.52(10) . . ?
O8 Yb2 O12 82.87(10) . . ?
O8 Yb2 N2 76.89(10) . . ?
O9 Yb2 Zn1 100.09(6) . . ?
O9 Yb2 N2 65.22(9) . . ?
O10 Yb2 Zn1 34.03(6) . . ?
O10 Yb2 O6 68.97(9) . . ?
O10 Yb2 O9 66.07(8) . . ?
O10 Yb2 O12 147.92(9) . . ?
O10 Yb2 N2 131.04(9) . . ?
O12 Yb2 Zn1 113.90(7) . . ?
O12 Yb2 O9 146.00(9) . . ?
O12 Yb2 N2 80.85(10) . . ?
N2 Yb2 Zn1 164.62(7) . . ?
Zn1 O1 Yb1 103.73(10) . . ?
C1 O1 Zn1 119.0(2) . . ?
C1 O1 Yb1 133.0(2) . . ?
C8 O2 Yb1 137.7(2) . . ?
C23 O3 Yb1 142.7(2) . . ?
C39 O4 Yb1 119.8(2) . . ?
C39 O4 C40 113.5(3) . . ?
C40 O4 Yb1 115.8(2) . . ?
Zn1 O5 Yb1 105.88(11) . . ?
C41 O5 Zn1 128.8(2) . . ?
C41 O5 Yb1 125.2(2) . . ?
Zn1 O6 Yb2 103.05(10) . . ?
C46 O6 Zn1 118.1(3) . . ?
C46 O6 Yb2 135.6(3) . . ?
C53 O7 Yb2 139.7(2) . . ?
C68 O8 Yb2 143.4(2) . . ?
C84 O9 Yb2 120.5(2) . . ?
C84 O9 C85 112.1(3) . . ?
C85 O9 Yb2 112.8(2) . . ?
Zn1 O10 Yb2 105.63(11) . . ?
C86 O10 Zn1 129.2(2) . . ?
C86 O10 Yb2 124.9(2) . . ?
C42 O11 Yb1 125.7(3) . . ?
C45 O11 Yb1 127.7(3) . . ?
C45 O11 C42 106.3(4) . . ?
C87 O12 Yb2 125.0(3) . . ?
C87 O12 C90 109.1(3) . . ?
C90 O12 Yb2 125.2(3) . . ?
C22 N1 Yb1 107.8(2) . . ?
C22 N1 C37 106.1(3) . . ?
C37 N1 Yb1 108.7(2) . . ?
C38 N1 Yb1 114.1(2) . . ?
C38 N1 C22 111.1(3) . . ?
C38 N1 C37 108.8(3) . . ?
C67 N2 Yb2 107.9(2) . . ?
C82 N2 Yb2 109.4(2) . . ?
C82 N2 C67 105.1(3) . . ?
C83 N2 Yb2 114.2(2) . . ?
C83 N2 C67 111.1(3) . . ?
C83 N2 C82 108.8(3) . . ?
O1 C1 H1A 108.8 . . ?
O1 C1 H1B 108.8 . . ?
O1 C1 C2 113.8(3) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C3 C2 C1 119.8(4) . . ?
C7 C2 C1 121.4(4) . . ?
C7 C2 C3 118.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(6) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O2 C8 C9 118.6(3) . . ?
O2 C8 C13 122.6(3) . . ?
C13 C8 C9 118.8(3) . . ?
C8 C9 C22 119.1(3) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 C22 120.3(4) . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 116.7(4) . . ?
C10 C11 C18 121.9(5) . . ?
C12 C11 C18 121.4(5) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 C11 124.1(4) . . ?
C13 C12 H12 118.0 . . ?
C8 C13 C14 121.2(4) . . ?
C12 C13 C8 117.9(4) . . ?
C12 C13 C14 120.9(4) . . ?
C15 C14 C13 112.0(4) . . ?
C16 C14 C13 110.5(4) . . ?
C16 C14 C15 107.4(4) . . ?
C16 C14 C17 110.2(4) . . ?
C17 C14 C13 109.6(4) . . ?
C17 C14 C15 107.1(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 C20 107.5(5) . . ?
C19 C18 C11 110.8(6) . . ?
C19 C18 C20 104.2(6) . . ?
C19 C18 C21 119.7(7) . . ?
C21 C18 C11 114.3(6) . . ?
C21 C18 C20 98.3(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C9 115.0(3) . . ?
N1 C22 H22A 108.5 . . ?
N1 C22 H22B 108.5 . . ?
C9 C22 H22A 108.5 . . ?
C9 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
O3 C23 C24 121.8(3) . . ?
O3 C23 C28 119.2(3) . . ?
C28 C23 C24 118.9(3) . . ?
C23 C24 C29 120.9(3) . . ?
C25 C24 C23 117.9(4) . . ?
C25 C24 C29 121.2(4) . . ?
C24 C25 H25 118.0 . . ?
C26 C25 C24 124.1(4) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C33 120.5(4) . . ?
C27 C26 C25 116.6(4) . . ?
C27 C26 C33 122.9(4) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C37 120.8(3) . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 C37 119.0(4) . . ?
C30 C29 C24 110.4(4) . . ?
C30 C29 C31 107.0(4) . . ?
C30 C29 C32 110.0(4) . . ?
C31 C29 C24 112.4(4) . . ?
C32 C29 C24 109.1(4) . . ?
C32 C29 C31 107.9(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 C36 108.3(4) . . ?
C34 C33 C26 112.7(4) . . ?
C34 C33 C35 110.7(5) . . ?
C34 C33 C36 107.1(5) . . ?
C35 C33 C26 111.0(4) . . ?
C35 C33 C36 106.9(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C28 116.3(3) . . ?
N1 C37 H37A 108.2 . . ?
N1 C37 H37B 108.2 . . ?
C28 C37 H37A 108.2 . . ?
C28 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
N1 C38 H38A 108.9 . . ?
N1 C38 H38B 108.9 . . ?
N1 C38 C39 113.2(3) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
O4 C39 C38 106.2(3) . . ?
O4 C39 H39A 110.5 . . ?
O4 C39 H39B 110.5 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
O4 C40 H40A 110.7 . . ?
O4 C40 H40B 110.7 . . ?
O4 C40 C41 105.4(3) . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
O5 C41 C40 108.3(3) . . ?
O5 C41 H41A 110.0 . . ?
O5 C41 H41B 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O11 C42 H42A 110.9 . . ?
O11 C42 H42B 110.9 . . ?
O11 C42 C43 104.3(4) . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 C42 105.8(5) . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C45 C44 C43 106.6(5) . . ?
C45 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
O11 C45 C44 105.8(5) . . ?
O11 C45 H45A 110.6 . . ?
O11 C45 H45B 110.6 . . ?
C44 C45 H45A 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
O6 C46 H46A 108.8 . . ?
O6 C46 H46B 108.8 . . ?
O6 C46 C47 113.9(4) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C48 C47 C46 121.6(5) . . ?
C48 C47 C52 118.8(6) . . ?
C52 C47 C46 119.6(6) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(7) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.7(9) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(8) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.7(7) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 119.5(8) . . ?
C47 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
O7 C53 C54 122.8(4) . . ?
O7 C53 C58 118.8(4) . . ?
C58 C53 C54 118.4(4) . . ?
C53 C54 C59 120.7(4) . . ?
C55 C54 C53 117.8(4) . . ?
C55 C54 C59 121.5(4) . . ?
C54 C55 H55 117.8 . . ?
C56 C55 C54 124.4(4) . . ?
C56 C55 H55 117.8 . . ?
C55 C56 C63 120.2(4) . . ?
C57 C56 C55 116.6(4) . . ?
C57 C56 C63 123.0(4) . . ?
C56 C57 H57 119.1 . . ?
C56 C57 C58 121.8(4) . . ?
C58 C57 H57 119.1 . . ?
C53 C58 C67 120.0(3) . . ?
C57 C58 C53 120.8(4) . . ?
C57 C58 C67 119.0(4) . . ?
C54 C59 C62 112.4(4) . . ?
C60 C59 C54 110.6(4) . . ?
C60 C59 C62 107.3(4) . . ?
C61 C59 C54 109.3(4) . . ?
C61 C59 C60 110.0(4) . . ?
C61 C59 C62 107.2(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C56 107.6(5) . . ?
C65 C63 C56 111.5(5) . . ?
C65 C63 C64 107.6(5) . . ?
C65 C63 C66 108.6(6) . . ?
C66 C63 C56 112.5(5) . . ?
C66 C63 C64 108.8(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N2 C67 C58 115.9(3) . . ?
N2 C67 H67A 108.3 . . ?
N2 C67 H67B 108.3 . . ?
C58 C67 H67A 108.3 . . ?
C58 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
O8 C68 C69 122.4(3) . . ?
O8 C68 C73 119.1(3) . . ?
C73 C68 C69 118.6(3) . . ?
C68 C69 C78 120.5(3) . . ?
C70 C69 C68 118.0(4) . . ?
C70 C69 C78 121.4(4) . . ?
C69 C70 H70 117.7 . . ?
C69 C70 C71 124.5(4) . . ?
C71 C70 H70 117.7 . . ?
C70 C71 C74 123.2(4) . . ?
C72 C71 C70 116.0(4) . . ?
C72 C71 C74 120.7(4) . . ?
C71 C72 H72 118.6 . . ?
C71 C72 C73 122.7(4) . . ?
C73 C72 H72 118.6 . . ?
C68 C73 C82 120.8(3) . . ?
C72 C73 C68 120.2(4) . . ?
C72 C73 C82 118.8(3) . . ?
C71 C74 C75 108.7(4) . . ?
C76 C74 C71 110.6(3) . . ?
C76 C74 C75 106.6(4) . . ?
C77 C74 C71 112.4(4) . . ?
C77 C74 C75 109.8(5) . . ?
C77 C74 C76 108.5(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C69 111.8(3) . . ?
C79 C78 C81 107.2(4) . . ?
C80 C78 C69 112.0(3) . . ?
C80 C78 C79 107.0(4) . . ?
C80 C78 C81 109.5(3) . . ?
C81 C78 C69 109.2(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N2 C82 C73 116.8(3) . . ?
N2 C82 H82A 108.1 . . ?
N2 C82 H82B 108.1 . . ?
C73 C82 H82A 108.1 . . ?
C73 C82 H82B 108.1 . . ?
H82A C82 H82B 107.3 . . ?
N2 C83 H83A 109.0 . . ?
N2 C83 H83B 109.0 . . ?
N2 C83 C84 112.8(3) . . ?
H83A C83 H83B 107.8 . . ?
C84 C83 H83A 109.0 . . ?
C84 C83 H83B 109.0 . . ?
O9 C84 C83 106.0(3) . . ?
O9 C84 H84A 110.5 . . ?
O9 C84 H84B 110.5 . . ?
C83 C84 H84A 110.5 . . ?
C83 C84 H84B 110.5 . . ?
H84A C84 H84B 108.7 . . ?
O9 C85 H85A 110.9 . . ?
O9 C85 H85B 110.9 . . ?
O9 C85 C86 104.4(3) . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
O10 C86 C85 107.5(3) . . ?
O10 C86 H86A 110.2 . . ?
O10 C86 H86B 110.2 . . ?
C85 C86 H86A 110.2 . . ?
C85 C86 H86B 110.2 . . ?
H86A C86 H86B 108.5 . . ?
O12 C87 H87A 110.9 . . ?
O12 C87 H87B 110.9 . . ?
O12 C87 C88 104.3(5) . . ?
H87A C87 H87B 108.9 . . ?
C88 C87 H87A 110.9 . . ?
C88 C87 H87B 110.9 . . ?
C87 C88 H88A 110.9 . . ?
C87 C88 H88B 110.9 . . ?
C87 C88 C89 104.4(6) . . ?
H88A C88 H88B 108.9 . . ?
C89 C88 H88A 110.9 . . ?
C89 C88 H88B 110.9 . . ?
C88 C89 H89A 110.8 . . ?
C88 C89 H89B 110.8 . . ?
H89A C89 H89B 108.8 . . ?
C90 C89 C88 104.9(6) . . ?
C90 C89 H89A 110.8 . . ?
C90 C89 H89B 110.8 . . ?
O12 C90 C89 106.3(5) . . ?
O12 C90 H90A 110.5 . . ?
O12 C90 H90B 110.5 . . ?
C89 C90 H90A 110.5 . . ?
C89 C90 H90B 110.5 . . ?
H90A C90 H90B 108.7 . . ?
C92 O13 C91 106.6(12) . . ?
O13 C91 H91A 110.0 . . ?
O13 C91 H91B 110.0 . . ?
O13 C91 C94 108.4(15) . . ?
H91A C91 H91B 108.4 . . ?
C94 C91 H91A 110.0 . . ?
C94 C91 H91B 110.0 . . ?
O13 C92 H92A 109.2 . . ?
O13 C92 H92B 109.2 . . ?
O13 C92 C93 111.9(10) . . ?
H92A C92 H92B 107.9 . . ?
C93 C92 H92A 109.2 . . ?
C93 C92 H92B 109.2 . . ?
C92 C93 H93A 111.7 . . ?
C92 C93 H93B 111.7 . . ?
C92 C93 C94 100.2(11) . . ?
H93A C93 H93B 109.5 . . ?
C94 C93 H93A 111.7 . . ?
C94 C93 H93B 111.7 . . ?
C91 C94 C93 108.6(12) . . ?
C91 C94 H94A 110.0 . . ?
C91 C94 H94B 110.0 . . ?
C93 C94 H94A 110.0 . . ?
C93 C94 H94B 110.0 . . ?
H94A C94 H94B 108.4 . . ?
C97A C98A H98A 109.7 . . ?
C97A C98A H98B 109.6 . . ?
O14A C98A H98A 109.6 . . ?
O14A C98A H98B 109.7 . . ?
C96A C95A H95A 109.8 . . ?
C96A C95A H95B 109.9 . . ?
O14A C95A H95A 109.9 . . ?
O14A C95A H95B 109.8 . . ?
O14A C95A C96 109.2(13) . . ?
C95A C96A H96A 110.8 . . ?
C95A C96A H96B 110.8 . . ?
C97A C96A H96A 110.8 . . ?
C97A C96A H96B 110.8 . . ?
C98A C97A C96 105.2(12) . . ?
C98A C97A H97A 110.7 . . ?
C98A C97A H97B 110.7 . . ?
C96A C97A H97A 110.7 . . ?
C96A C97A H97B 110.7 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S C2S H2SA 109.5 . . ?
C3S C2S H2SB 109.5 . . ?
C3S C2S H2SC 109.5 . . ?
C2S C3S H3SA 102.6 . . ?
C2S C3S H3SB 102.6 . . ?
H3SA C3S H3SB 104.9 . . ?
C4S C3S C2S 138(2) . . ?
C4S C3S H3SA 102.6 . . ?
C4S C3S H3SB 102.6 . . ?
C3S C4S H4SA 109.8 . . ?
C3S C4S H4SB 109.8 . . ?
C3S C4S C5S 109.3(16) . . ?
H4SA C4S H4SB 108.3 . . ?
C5S C4S H4SA 109.8 . . ?
C5S C4S H4SB 109.8 . . ?
C4S C5S H5SA 112.7 . . ?
C4S C5S H5SB 112.7 . . ?
H5SA C5S H5SB 110.1 . . ?
C6S C5S C4S 95.5(11) . . ?
C6S C5S H5SA 112.7 . . ?
C6S C5S H5SB 112.6 . . ?
C5S C6S H6SA 110.5 . . ?
C5S C6S H6SB 110.5 . . ?
H6SA C6S H6SB 108.7 . . ?
C0AA C6S C5S 106.3(16) . . ?
C0AA C6S H6SA 110.5 . . ?
C0AA C6S H6SB 110.5 . . ?
C6S C0AA H0AA 109.5 . . ?
C6S C0AA H0AB 109.5 . . ?
C6S C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b180103c2_0m
_database_code_depnum_ccdc_archive 'CCDC 1852727'
loop_
_audit_author_name
_audit_author_address
'Linyan Hua'
;Soochow University
China
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H134 N2 O12 Y2 Zn, 4[C4H8O]'
_chemical_formula_sum            'C106 H166 N2 O16 Y2 Zn'
_chemical_formula_weight         1967.59
_chemical_melting_point          ?
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3715(19)
_cell_length_b                   18.856(2)
_cell_length_c                   19.968(3)
_cell_angle_alpha                96.829(4)
_cell_angle_beta                 97.583(4)
_cell_angle_gamma                111.939(4)
_cell_volume                     5231.6(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7496
_exptl_transmission_factor_min   0.6055
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            184194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.208
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14085
_reflns_number_total             21369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         21369
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+0.9569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C87-C1D
 1.4 with sigma of 0.02
 C87-C89
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C80 \\sim C81 \\sim C87 \\sim C88 \\sim
C89 \\sim C1B \\sim C1C \\sim C1D: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C1B)=Sof(C1C)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1D)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=1-FVAR(1)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(1)
 Sof(H79C)=Sof(H79D)=Sof(C1A)=Sof(H80C)=Sof(H80D)=Sof(H81C)=Sof(H81D)=1-FVAR(2)
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H81A)=Sof(H81B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C79(H79A,H79B), C79(H79C,H79D), C80(H80A,H80B), C1A(H80C,H80D), C81(H81A,
 H81B), C81(H81C,H81D), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C86(H86A,H86B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C20(H20), C22(H22),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35), C37(H37)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C1C(H1BA,H1BB,H1BC), C1D(H1CA,H1CB,
 H1CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1665(3) 0.8637(2) 0.05389(18) 0.0353(9) Uani 1 1 d . . . . .
H1 H 0.100643 0.853758 0.041533 0.042 Uiso 1 1 calc R . . . .
C2 C 0.1907(2) 0.8091(2) 0.08437(17) 0.0307(8) Uani 1 1 d . . . . .
C3 C 0.2880(3) 0.8234(2) 0.10223(18) 0.0307(8) Uani 1 1 d . . . . .
C4 C 0.3566(3) 0.8906(2) 0.08762(18) 0.0321(8) Uani 1 1 d . . . . .
C5 C 0.3284(3) 0.9439(2) 0.05754(17) 0.0347(9) Uani 1 1 d . . . . .
H5 H 0.376027 0.989289 0.048699 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2334(3) 0.9326(2) 0.04026(18) 0.0342(9) Uani 1 1 d . . . . .
C7 C 0.6577(2) 0.86724(19) 0.26841(18) 0.0287(8) Uani 1 1 d . . . . .
C8 C 0.7232(2) 0.8771(2) 0.32858(19) 0.0346(9) Uani 1 1 d . . . . .
C9 C 0.8022(3) 0.9474(2) 0.34984(19) 0.0390(9) Uani 1 1 d . . . . .
H9 H 0.846139 0.953278 0.390396 0.047 Uiso 1 1 calc R . . . .
C10 C 0.8203(3) 1.0098(2) 0.3147(2) 0.0420(10) Uani 1 1 d . . . . .
C11 C 0.7545(3) 0.9982(2) 0.2551(2) 0.0404(10) Uani 1 1 d . . . . .
H11 H 0.764224 1.039176 0.229706 0.049 Uiso 1 1 calc R . . . .
C12 C 0.6755(2) 0.9292(2) 0.23157(17) 0.0299(8) Uani 1 1 d . . . . .
C13 C 0.2064(2) 0.29889(19) 0.30033(18) 0.0275(8) Uani 1 1 d . . . . .
C14 C 0.2138(2) 0.2573(2) 0.23931(19) 0.0320(8) Uani 1 1 d . . . . .
C15 C 0.2274(3) 0.1888(2) 0.2432(2) 0.0438(10) Uani 1 1 d . . . . .
H15 H 0.234145 0.161252 0.202580 0.053 Uiso 1 1 calc R . . . .
C16 C 0.2317(3) 0.1581(2) 0.3036(2) 0.0510(12) Uani 1 1 d . . . . .
C17 C 0.2172(3) 0.1969(2) 0.3609(2) 0.0454(11) Uani 1 1 d . . . . .
H17 H 0.216875 0.176552 0.402181 0.054 Uiso 1 1 calc R . . . .
C18 C 0.2027(2) 0.26591(19) 0.35984(19) 0.0319(8) Uani 1 1 d . . . . .
C19 C 0.2534(2) 0.4750(2) 0.56432(16) 0.0269(8) Uani 1 1 d . . . . .
C20 C 0.2712(2) 0.4742(2) 0.63505(17) 0.0299(8) Uani 1 1 d . . . . .
H20 H 0.251642 0.425728 0.650162 0.036 Uiso 1 1 calc R . . . .
C21 C 0.3161(2) 0.5418(2) 0.68310(17) 0.0316(8) Uani 1 1 d . . . . .
C22 C 0.3432(2) 0.6113(2) 0.65817(18) 0.0340(9) Uani 1 1 d . . . . .
H22 H 0.374674 0.658497 0.690492 0.041 Uiso 1 1 calc R . . . .
C23 C 0.3268(2) 0.6159(2) 0.58855(17) 0.0291(8) Uani 1 1 d . . . . .
C24 C 0.2824(2) 0.5449(2) 0.54034(16) 0.0256(8) Uani 1 1 d . . . . .
C25 C -0.0810(3) 0.5167(2) 0.1512(2) 0.0418(10) Uani 1 1 d . . . . .
H25 H -0.136083 0.527985 0.140843 0.050 Uiso 1 1 calc R . . . .
C26 C -0.0653(3) 0.4650(2) 0.1051(2) 0.0414(10) Uani 1 1 d . . . . .
H26 H -0.109729 0.440043 0.063281 0.050 Uiso 1 1 calc R . . . .
C27 C 0.0148(3) 0.4491(2) 0.1195(2) 0.0422(10) Uani 1 1 d . . . . .
H27 H 0.025772 0.413264 0.087534 0.051 Uiso 1 1 calc R . . . .
C28 C 0.0799(3) 0.4857(2) 0.18089(19) 0.0361(9) Uani 1 1 d . . . . .
H28 H 0.135414 0.474855 0.190505 0.043 Uiso 1 1 calc R . . . .
C29 C 0.0646(2) 0.5375(2) 0.22788(18) 0.0289(8) Uani 1 1 d . . . . .
C30 C -0.0171(2) 0.5527(2) 0.2126(2) 0.0370(9) Uani 1 1 d . . . . .
H30 H -0.029065 0.587899 0.244572 0.044 Uiso 1 1 calc R . . . .
C31 C 0.1346(2) 0.5795(2) 0.29457(18) 0.0320(8) Uani 1 1 d . . . . .
H31A H 0.160964 0.635966 0.294106 0.038 Uiso 1 1 calc R . . . .
H31B H 0.099664 0.570972 0.333099 0.038 Uiso 1 1 calc R . . . .
C32 C 0.2169(3) 0.4751(2) 0.0184(2) 0.0419(10) Uani 1 1 d . . . . .
H32 H 0.152653 0.468859 0.003938 0.050 Uiso 1 1 calc R . . . .
C33 C 0.2567(3) 0.4362(2) -0.0223(2) 0.0458(10) Uani 1 1 d . . . . .
H33 H 0.219748 0.402187 -0.063985 0.055 Uiso 1 1 calc R . . . .
C34 C 0.3501(3) 0.4470(2) -0.0018(2) 0.0458(10) Uani 1 1 d . . . . .
H34 H 0.378874 0.421692 -0.030151 0.055 Uiso 1 1 calc R . . . .
C35 C 0.4027(3) 0.4948(2) 0.05982(19) 0.0343(9) Uani 1 1 d . . . . .
H35 H 0.467175 0.501300 0.073805 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3631(2) 0.53326(19) 0.10142(18) 0.0285(8) Uani 1 1 d . . . . .
C37 C 0.2688(3) 0.5228(2) 0.07966(19) 0.0349(9) Uani 1 1 d . . . . .
H37 H 0.239999 0.548745 0.107316 0.042 Uiso 1 1 calc R . . . .
C38 C 0.4192(2) 0.5800(2) 0.17118(18) 0.0304(8) Uani 1 1 d . . . . .
H38A H 0.418084 0.543727 0.203368 0.036 Uiso 1 1 calc R . . . .
H38B H 0.486548 0.608148 0.167326 0.036 Uiso 1 1 calc R . . . .
C39 C 0.4609(2) 0.9029(2) 0.09833(18) 0.0341(9) Uani 1 1 d . . . . .
H39A H 0.466835 0.861150 0.066666 0.041 Uiso 1 1 calc R . . . .
H39B H 0.496817 0.952793 0.084453 0.041 Uiso 1 1 calc R . . . .
C40 C 0.6095(2) 0.9201(2) 0.16488(17) 0.0328(8) Uani 1 1 d . . . . .
H40A H 0.635663 0.968289 0.145848 0.039 Uiso 1 1 calc R . . . .
H40B H 0.610437 0.877065 0.131769 0.039 Uiso 1 1 calc R . . . .
C41 C 0.1756(2) 0.3012(2) 0.42041(18) 0.0319(8) Uani 1 1 d . . . . .
H41A H 0.113118 0.303612 0.404542 0.038 Uiso 1 1 calc R . . . .
H41B H 0.165689 0.265112 0.453518 0.038 Uiso 1 1 calc R . . . .
C42 C 0.1974(2) 0.3986(2) 0.51575(16) 0.0287(8) Uani 1 1 d . . . . .
H42A H 0.184841 0.356431 0.542894 0.034 Uiso 1 1 calc R . . . .
H42B H 0.134757 0.398408 0.495836 0.034 Uiso 1 1 calc R . . . .
C43 C 0.3360(2) 0.3801(2) 0.48706(17) 0.0299(8) Uani 1 1 d . . . . .
H43A H 0.326132 0.329508 0.501286 0.036 Uiso 1 1 calc R . . . .
H43B H 0.366193 0.421247 0.528513 0.036 Uiso 1 1 calc R . . . .
C44 C 0.4025(2) 0.39349(19) 0.43655(17) 0.0289(8) Uani 1 1 d . . . . .
H44A H 0.467471 0.401713 0.459569 0.035 Uiso 1 1 calc R . . . .
H44B H 0.379370 0.348066 0.398653 0.035 Uiso 1 1 calc R . . . .
C45 C 0.4668(2) 0.4812(2) 0.36226(18) 0.0308(8) Uani 1 1 d . . . . .
H45A H 0.440185 0.443078 0.318612 0.037 Uiso 1 1 calc R . . . .
H45B H 0.530477 0.482760 0.381230 0.037 Uiso 1 1 calc R . . . .
C46 C 0.4736(2) 0.5602(2) 0.35102(19) 0.0317(8) Uani 1 1 d . . . . .
H46A H 0.509239 0.599393 0.393068 0.038 Uiso 1 1 calc R . . . .
H46B H 0.507681 0.575150 0.312872 0.038 Uiso 1 1 calc R . . . .
C47 C 0.3539(3) 0.7798(2) 0.34802(19) 0.0384(9) Uani 1 1 d . . . . .
H47A H 0.410520 0.795285 0.385134 0.046 Uiso 1 1 calc R . . . .
H47B H 0.296138 0.753210 0.366810 0.046 Uiso 1 1 calc R . . . .
C48 C 0.3492(3) 0.8487(2) 0.3239(2) 0.0423(10) Uani 1 1 d . . . . .
H48A H 0.285156 0.835854 0.296207 0.051 Uiso 1 1 calc R . . . .
H48B H 0.361053 0.890222 0.363460 0.051 Uiso 1 1 calc R . . . .
C49 C 0.4208(3) 0.9401(2) 0.2532(2) 0.0448(10) Uani 1 1 d . . . . .
H49A H 0.424848 0.982332 0.289606 0.054 Uiso 1 1 calc R . . . .
H49B H 0.360853 0.925154 0.219394 0.054 Uiso 1 1 calc R . . . .
C50 C 0.5042(3) 0.9670(2) 0.21888(19) 0.0359(9) Uani 1 1 d . . . . .
H50A H 0.501304 1.009051 0.194548 0.043 Uiso 1 1 calc R . . . .
H50B H 0.563522 0.988967 0.254296 0.043 Uiso 1 1 calc R . . . .
C51 C 0.8701(4) 1.1514(3) 0.3591(3) 0.0866(18) Uani 1 1 d . U . . .
H51A H 0.832968 1.158119 0.318297 0.130 Uiso 1 1 calc GR . . . .
H51B H 0.924939 1.200381 0.378514 0.130 Uiso 1 1 calc GR . . . .
H51C H 0.829608 1.136726 0.393368 0.130 Uiso 1 1 calc GR . . . .
C52 C 0.9056(3) 1.0874(3) 0.3390(2) 0.0597(13) Uani 1 1 d . U . . .
C53 C 0.9723(4) 1.0847(3) 0.4029(3) 0.0869(19) Uani 1 1 d . U . . .
H53A H 0.935194 1.067407 0.438433 0.130 Uiso 1 1 calc GR . . . .
H53B H 1.022372 1.136747 0.420540 0.130 Uiso 1 1 calc GR . . . .
H53C H 1.001754 1.048367 0.390069 0.130 Uiso 1 1 calc GR . . . .
C54 C 0.9615(3) 1.1075(3) 0.2808(2) 0.0740(16) Uani 1 1 d . U . . .
H54A H 0.979077 1.064476 0.264669 0.111 Uiso 1 1 calc GR . . . .
H54B H 1.019461 1.154848 0.297882 0.111 Uiso 1 1 calc GR . . . .
H54C H 0.921579 1.116060 0.242708 0.111 Uiso 1 1 calc GR . . . .
C55 C 0.7877(3) 0.8344(3) 0.4345(2) 0.0569(13) Uani 1 1 d . . . . .
H55A H 0.848083 0.841945 0.419317 0.085 Uiso 1 1 calc GR . . . .
H55B H 0.772756 0.793139 0.461917 0.085 Uiso 1 1 calc GR . . . .
H55C H 0.793444 0.882938 0.462413 0.085 Uiso 1 1 calc GR . . . .
C56 C 0.7025(3) 0.7374(2) 0.3274(2) 0.0511(12) Uani 1 1 d . . . . .
H56A H 0.650576 0.720415 0.287297 0.077 Uiso 1 1 calc GR . . . .
H56B H 0.691189 0.696402 0.355089 0.077 Uiso 1 1 calc GR . . . .
H56C H 0.763402 0.748042 0.312069 0.077 Uiso 1 1 calc GR . . . .
C57 C 0.6142(3) 0.7941(2) 0.3977(2) 0.0476(11) Uani 1 1 d . . . . .
H57A H 0.617461 0.841536 0.426040 0.071 Uiso 1 1 calc GR . . . .
H57B H 0.605643 0.753464 0.425543 0.071 Uiso 1 1 calc GR . . . .
H57C H 0.560153 0.776518 0.359032 0.071 Uiso 1 1 calc GR . . . .
C58 C 0.7061(3) 0.8110(2) 0.3706(2) 0.0390(9) Uani 1 1 d . . . . .
C59 C 0.2831(3) 1.0652(3) 0.0082(3) 0.0653(14) Uani 1 1 d . . . . .
H59A H 0.313465 1.089127 0.056200 0.098 Uiso 1 1 calc GR . . . .
H59B H 0.258977 1.100014 -0.013340 0.098 Uiso 1 1 calc GR . . . .
H59C H 0.330044 1.056180 -0.016525 0.098 Uiso 1 1 calc GR . . . .
C60 C 0.1268(3) 1.0059(3) 0.0412(2) 0.0562(12) Uani 1 1 d . . . . .
H60A H 0.069520 0.958069 0.036408 0.084 Uiso 1 1 calc GR . . . .
H60B H 0.109592 1.044242 0.019912 0.084 Uiso 1 1 calc GR . . . .
H60C H 0.154063 1.026842 0.090060 0.084 Uiso 1 1 calc GR . . . .
C61 C 0.1560(4) 0.9501(3) -0.0697(2) 0.0772(17) Uani 1 1 d . . . . .
H61A H 0.204335 0.940939 -0.092745 0.116 Uiso 1 1 calc GR . . . .
H61B H 0.133071 0.984795 -0.092548 0.116 Uiso 1 1 calc GR . . . .
H61C H 0.102359 0.900494 -0.072087 0.116 Uiso 1 1 calc GR . . . .
C62 C 0.2002(3) 0.9879(2) 0.00571(19) 0.0402(10) Uani 1 1 d . . . . .
C63 C 0.1139(3) 0.7367(2) 0.09882(19) 0.0352(9) Uani 1 1 d . . . . .
C64 C 0.1231(3) 0.7410(2) 0.1772(2) 0.0442(10) Uani 1 1 d . . . . .
H64A H 0.185295 0.741388 0.196636 0.066 Uiso 1 1 calc GR . . . .
H64B H 0.072021 0.695687 0.186773 0.066 Uiso 1 1 calc GR . . . .
H64C H 0.117860 0.788645 0.197980 0.066 Uiso 1 1 calc GR . . . .
C65 C 0.0123(3) 0.7284(2) 0.0703(2) 0.0521(12) Uani 1 1 d . . . . .
H65A H 0.003085 0.774759 0.089719 0.078 Uiso 1 1 calc GR . . . .
H65B H -0.034036 0.682336 0.082880 0.078 Uiso 1 1 calc GR . . . .
H65C H 0.002755 0.722759 0.020160 0.078 Uiso 1 1 calc GR . . . .
C66 C 0.1235(3) 0.6632(2) 0.0660(2) 0.0455(10) Uani 1 1 d . . . . .
H66A H 0.115448 0.659889 0.016069 0.068 Uiso 1 1 calc GR . . . .
H66B H 0.074383 0.617411 0.076716 0.068 Uiso 1 1 calc GR . . . .
H66C H 0.186934 0.665051 0.084186 0.068 Uiso 1 1 calc GR . . . .
C67 C 0.3531(3) 0.6948(2) 0.56481(18) 0.0346(9) Uani 1 1 d . . . . .
C68 C 0.4302(3) 0.7067(2) 0.52040(19) 0.0372(9) Uani 1 1 d . . . . .
H68A H 0.488672 0.708100 0.548013 0.056 Uiso 1 1 calc GR . . . .
H68B H 0.443688 0.755811 0.503755 0.056 Uiso 1 1 calc GR . . . .
H68C H 0.407274 0.663576 0.481136 0.056 Uiso 1 1 calc GR . . . .
C69 C 0.2649(3) 0.6990(2) 0.5232(2) 0.0448(10) Uani 1 1 d . . . . .
H69A H 0.240757 0.658534 0.481756 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.282012 0.750187 0.509938 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.215297 0.690866 0.551071 0.067 Uiso 1 1 calc GR . . . .
C70 C 0.3921(3) 0.7631(2) 0.6252(2) 0.0573(12) Uani 1 1 d . . . . .
H70A H 0.345971 0.755808 0.655931 0.086 Uiso 1 1 calc GR . . . .
H70B H 0.402768 0.811635 0.607972 0.086 Uiso 1 1 calc GR . . . .
H70C H 0.452707 0.765704 0.650528 0.086 Uiso 1 1 calc GR . . . .
C71 C 0.2899(3) 0.5924(2) 0.79713(19) 0.0458(10) Uani 1 1 d . . . . .
H71A H 0.319057 0.645969 0.789436 0.069 Uiso 1 1 calc GR . . . .
H71B H 0.300279 0.592045 0.846549 0.069 Uiso 1 1 calc GR . . . .
H71C H 0.221186 0.570948 0.778405 0.069 Uiso 1 1 calc GR . . . .
C72 C 0.2950(3) 0.4620(2) 0.77796(19) 0.0483(11) Uani 1 1 d . . . . .
H72A H 0.226924 0.436586 0.757105 0.072 Uiso 1 1 calc GR . . . .
H72B H 0.302710 0.465759 0.827931 0.072 Uiso 1 1 calc GR . . . .
H72C H 0.328808 0.431299 0.759827 0.072 Uiso 1 1 calc GR . . . .
C73 C 0.4441(3) 0.5796(3) 0.78944(19) 0.0510(12) Uani 1 1 d . . . . .
H73A H 0.474019 0.546450 0.769843 0.077 Uiso 1 1 calc GR . . . .
H73B H 0.455586 0.584829 0.839586 0.077 Uiso 1 1 calc GR . . . .
H73C H 0.471557 0.631088 0.777035 0.077 Uiso 1 1 calc GR . . . .
C74 C 0.3359(3) 0.5427(2) 0.76098(17) 0.0375(9) Uani 1 1 d . . . . .
C75 C 0.2827(3) 0.3650(2) 0.1737(2) 0.0501(11) Uani 1 1 d . . . . .
H75A H 0.281837 0.401985 0.212272 0.075 Uiso 1 1 calc GR . . . .
H75B H 0.271816 0.383232 0.130649 0.075 Uiso 1 1 calc GR . . . .
H75C H 0.344921 0.361047 0.179865 0.075 Uiso 1 1 calc GR . . . .
C76 C 0.1054(3) 0.2891(2) 0.15523(19) 0.0444(10) Uani 1 1 d . . . . .
H76A H 0.055710 0.238049 0.155188 0.067 Uiso 1 1 calc GR . . . .
H76B H 0.096313 0.303415 0.110001 0.067 Uiso 1 1 calc GR . . . .
H76C H 0.101090 0.328027 0.190348 0.067 Uiso 1 1 calc GR . . . .
C77 C 0.2102(4) 0.2297(3) 0.1103(2) 0.0609(13) Uani 1 1 d . . . . .
H77A H 0.272880 0.226575 0.118039 0.091 Uiso 1 1 calc GR . . . .
H77B H 0.201503 0.249233 0.067615 0.091 Uiso 1 1 calc GR . . . .
H77C H 0.159989 0.177946 0.106651 0.091 Uiso 1 1 calc GR . . . .
C78 C 0.2045(3) 0.2857(2) 0.17118(19) 0.0371(9) Uani 1 1 d . . . . .
C79 C 0.4052(3) 0.7002(2) 0.02723(19) 0.0481(11) Uani 1 1 d . . . . .
H79A H 0.385375 0.742157 0.015503 0.058 Uiso 0.722(17) 1 calc R . P A 1
H79B H 0.347453 0.654365 0.029317 0.058 Uiso 0.722(17) 1 calc R . P A 1
H79C H 0.357939 0.724290 0.026523 0.058 Uiso 0.278(17) 1 calc R . P A 2
H79D H 0.370922 0.642858 0.017210 0.058 Uiso 0.278(17) 1 calc R . P A 2
C80 C 0.4561(6) 0.6797(7) -0.0245(3) 0.065(3) Uani 0.722(17) 1 d . U P A 1
H80A H 0.440516 0.696189 -0.068119 0.078 Uiso 0.722(17) 1 calc R . P A 1
H80B H 0.439456 0.622924 -0.033596 0.078 Uiso 0.722(17) 1 calc R . P A 1
C1A C 0.4777(12) 0.7310(14) -0.0290(8) 0.048(6) Uani 0.278(17) 1 d . . P A 2
H80C H 0.453345 0.696211 -0.074540 0.058 Uiso 0.278(17) 1 calc R . P A 2
H80D H 0.488981 0.785025 -0.034469 0.058 Uiso 0.278(17) 1 calc R . P A 2
C81 C 0.5637(4) 0.7249(3) 0.0088(2) 0.0680(14) Uani 1 1 d . U . . .
H81A H 0.604023 0.699999 -0.009821 0.082 Uiso 0.722(17) 1 calc R . P A 1
H81B H 0.587218 0.779864 0.002703 0.082 Uiso 0.722(17) 1 calc R . P A 1
H81C H 0.620652 0.771580 0.007181 0.082 Uiso 0.278(17) 1 calc R . P A 2
H81D H 0.571398 0.678972 -0.014762 0.082 Uiso 0.278(17) 1 calc R . P A 2
C82 C 0.5594(3) 0.7178(2) 0.0828(2) 0.0459(10) Uani 1 1 d . . . . .
H82A H 0.557318 0.666483 0.091075 0.055 Uiso 1 1 calc R . . . .
H82B H 0.615546 0.759110 0.113990 0.055 Uiso 1 1 calc R . . . .
C83 C 0.0336(2) 0.4687(2) 0.42125(19) 0.0355(9) Uani 1 1 d . . . . .
H83A H 0.071745 0.525340 0.434950 0.043 Uiso 1 1 calc R . . . .
H83B H 0.027018 0.445425 0.463176 0.043 Uiso 1 1 calc R . . . .
C84 C -0.0638(3) 0.4528(2) 0.3796(2) 0.0449(10) Uani 1 1 d . . . . .
H84A H -0.060567 0.492687 0.350881 0.054 Uiso 1 1 calc R . . . .
H84B H -0.110854 0.450546 0.409636 0.054 Uiso 1 1 calc R . . . .
C85 C -0.0882(3) 0.3739(3) 0.3359(3) 0.0605(13) Uani 1 1 d . . . . .
H85A H -0.116689 0.331516 0.361262 0.073 Uiso 1 1 calc R . . . .
H85B H -0.133633 0.365909 0.292871 0.073 Uiso 1 1 calc R . . . .
C86 C 0.0045(2) 0.3765(2) 0.32113(18) 0.0311(8) Uani 1 1 d . . . . .
H86A H 0.006951 0.324626 0.319603 0.037 Uiso 1 1 calc R . . . .
H86B H 0.013708 0.392455 0.276234 0.037 Uiso 1 1 calc R . . . .
C87 C 0.2487(4) 0.0821(3) 0.3065(3) 0.0813(17) Uani 1 1 d D U . . .
C88 C 0.2354(8) 0.0349(6) 0.2427(5) 0.070(3) Uani 0.619(7) 1 d . U P B 1
H88A H 0.171624 0.023004 0.216334 0.105 Uiso 0.619(7) 1 calc GR . P B 1
H88B H 0.241408 -0.013606 0.250350 0.105 Uiso 0.619(7) 1 calc GR . P B 1
H88C H 0.283866 0.062395 0.217130 0.105 Uiso 0.619(7) 1 calc GR . P B 1
C89 C 0.1671(6) 0.0261(4) 0.3477(5) 0.070(2) Uani 0.619(7) 1 d D U P B 1
H89A H 0.171916 0.055580 0.392821 0.105 Uiso 0.619(7) 1 calc GR . P B 1
H89B H 0.179222 -0.020472 0.353511 0.105 Uiso 0.619(7) 1 calc GR . P B 1
H89C H 0.102879 0.010718 0.320506 0.105 Uiso 0.619(7) 1 calc GR . P B 1
C90 C 0.3402(6) 0.1012(6) 0.3607(6) 0.050(3) Uani 0.619(7) 1 d . . P B 1
H90A H 0.395519 0.137848 0.346041 0.074 Uiso 0.619(7) 1 calc GR . P B 1
H90B H 0.349738 0.053241 0.365092 0.074 Uiso 0.619(7) 1 calc GR . P B 1
H90C H 0.333225 0.124484 0.405130 0.074 Uiso 0.619(7) 1 calc GR . P B 1
C1B C 0.3007(15) 0.0790(13) 0.3633(13) 0.075(4) Uani 0.381(7) 1 d . U P B 2
C1C C 0.1748(13) 0.0192(8) 0.2584(9) 0.079(4) Uani 0.381(7) 1 d . U P B 2
H1BA H 0.116399 0.001586 0.277503 0.119 Uiso 0.381(7) 1 calc GR . P B 2
H1BB H 0.195188 -0.023836 0.249385 0.119 Uiso 0.381(7) 1 calc GR . P B 2
H1BC H 0.162315 0.036994 0.215336 0.119 Uiso 0.381(7) 1 calc GR . P B 2
C1D C 0.3350(10) 0.0955(8) 0.2527(7) 0.077(4) Uani 0.381(7) 1 d D U P B 2
H1CA H 0.306450 0.096624 0.206192 0.116 Uiso 0.381(7) 1 calc GR . P B 2
H1CB H 0.356311 0.052478 0.251206 0.116 Uiso 0.381(7) 1 calc GR . P B 2
H1CC H 0.389910 0.144738 0.271114 0.116 Uiso 0.381(7) 1 calc GR . P B 2
N1 N 0.50871(19) 0.90449(16) 0.16938(13) 0.0270(6) Uani 1 1 d . . . . .
N2 N 0.24186(18) 0.37998(15) 0.45864(13) 0.0245(6) Uani 1 1 d . . . . .
O1 O 0.31810(16) 0.77580(13) 0.13471(12) 0.0319(6) Uani 1 1 d . . . . .
O2 O 0.42139(17) 0.87452(13) 0.28247(12) 0.0323(6) Uani 1 1 d . . . . .
O3 O 0.57929(16) 0.80219(13) 0.24459(12) 0.0311(6) Uani 1 1 d . . . . .
O4 O 0.47209(17) 0.72625(14) 0.09325(12) 0.0344(6) Uani 1 1 d . . . . .
O5 O 0.38445(16) 0.63462(13) 0.19934(11) 0.0278(5) Uani 1 1 d . . . . .
O6 O 0.36000(16) 0.72887(13) 0.29309(11) 0.0312(6) Uani 1 1 d . . . . .
O7 O 0.21058(15) 0.55581(13) 0.30674(11) 0.0267(5) Uani 1 1 d . . . . .
O8 O 0.37920(15) 0.55647(13) 0.33474(11) 0.0276(5) Uani 1 1 d . . . . .
O9 O 0.20064(15) 0.36849(12) 0.30374(11) 0.0252(5) Uani 1 1 d . . . . .
O10 O 0.40361(15) 0.46078(13) 0.41076(11) 0.0265(5) Uani 1 1 d . . . . .
O11 O 0.26638(15) 0.54406(13) 0.47306(11) 0.0278(5) Uani 1 1 d . . . . .
O12 O 0.07846(14) 0.43301(13) 0.37626(11) 0.0261(5) Uani 1 1 d . . . . .
Y1 Y 0.43061(2) 0.76587(2) 0.20256(2) 0.02488(9) Uani 1 1 d . . . . .
Y2 Y 0.25127(2) 0.47789(2) 0.37412(2) 0.02173(9) Uani 1 1 d . . . . .
Zn1 Zn 0.33205(3) 0.61913(2) 0.28333(2) 0.02599(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.393(5) . ?
C1 C6 1.407(5) . ?
C80a H80A 0.9900 . ?
C80a H80B 0.9900 . ?
C1Ab H80C 0.9900 . ?
C1Ab H80D 0.9900 . ?
C1Ab C81 1.484(19) . ?
C80a C81 1.556(10) . ?
C88a H88A 0.9800 . ?
C88a H88B 0.9800 . ?
C88a H88C 0.9800 . ?
C89a H89A 0.9800 . ?
C89a H89B 0.9800 . ?
C89a H89C 0.9800 . ?
C90a H90A 0.9800 . ?
C90a H90B 0.9800 . ?
C90a H90C 0.9800 . ?
C1Cb H1BA 0.9800 . ?
C1Cb H1BB 0.9800 . ?
C1Cb H1BC 0.9800 . ?
C1Db H1CA 0.9800 . ?
C1Db H1CB 0.9800 . ?
C1Db H1CC 0.9800 . ?
C2 C3 1.406(5) . ?
C2 C63 1.523(5) . ?
C3 C4 1.405(5) . ?
C3 O1 1.344(4) . ?
C4 C5 1.399(5) . ?
C4 C39 1.512(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C6 C62 1.516(5) . ?
C7 C8 1.407(5) . ?
C7 C12 1.413(4) . ?
C7 O3 1.337(4) . ?
C8 C9 1.392(5) . ?
C8 C58 1.544(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(5) . ?
C10 C11 1.393(5) . ?
C10 C52 1.525(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 C40 1.514(5) . ?
C13 C14 1.410(5) . ?
C13 C18 1.403(5) . ?
C13 O9 1.343(4) . ?
C14 C15 1.393(5) . ?
C14 C78 1.529(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(6) . ?
C16 C17 1.373(6) . ?
C16 C87 1.555(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(5) . ?
C18 C41 1.493(5) . ?
C19 C20 1.405(4) . ?
C19 C24 1.391(5) . ?
C19 C42 1.508(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C21 C22 1.392(5) . ?
C21 C74 1.542(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(5) . ?
C23 C24 1.422(5) . ?
C23 C67 1.540(5) . ?
C24 O11 1.330(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(5) . ?
C25 C30 1.385(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(5) . ?
C29 C30 1.393(5) . ?
C29 C31 1.514(5) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 O7 1.401(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C32 C37 1.373(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 C37 1.389(5) . ?
C36 C38 1.511(5) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O5 1.419(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 N1 1.501(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 N1 1.483(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 N2 1.490(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 N2 1.477(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.505(5) . ?
C43 N2 1.482(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O10 1.420(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.500(5) . ?
C45 O10 1.444(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 O8 1.418(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.462(5) . ?
C47 O6 1.406(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 O2 1.444(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.483(5) . ?
C49 O2 1.432(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 N1 1.474(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.534(7) . ?
C52 C53 1.547(6) . ?
C52 C54 1.535(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C58 1.557(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C58 1.522(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.516(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C62 1.527(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C62 1.527(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.533(6) . ?
C63 C64 1.542(5) . ?
C63 C65 1.534(5) . ?
C63 C66 1.528(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.538(5) . ?
C67 C69 1.528(5) . ?
C67 C70 1.528(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C74 1.539(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C74 1.514(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.537(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C78 1.519(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C78 1.541(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.547(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C79 C80 1.474(8) . ?
C79 C1A 1.686(19) . ?
C79 O4 1.466(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C81 C82 1.509(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 O4 1.448(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.516(5) . ?
C83 O12 1.450(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.518(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.477(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 O12 1.458(4) . ?
C87 C88 1.407(10) . ?
C87 C89 1.689(9) . ?
C87 C90 1.551(11) . ?
C87 C1B 1.32(2) . ?
C87 C1C 1.433(16) . ?
C87 C1D 1.780(13) . ?
N1 Y1 2.644(3) . ?
N2 Y2 2.624(3) . ?
O1 Y1 2.132(2) . ?
O2 Y1 2.502(2) . ?
O3 Y1 2.141(2) . ?
O4 Y1 2.462(2) . ?
O5 Y1 2.296(2) . ?
O5 Zn1 1.961(2) . ?
O6 Y1 2.277(2) . ?
O6 Zn1 1.929(2) . ?
O7 Y2 2.301(2) . ?
O7 Zn1 1.956(2) . ?
O8 Y2 2.278(2) . ?
O8 Zn1 1.925(2) . ?
O9 Y2 2.158(2) . ?
O10 Y2 2.508(2) . ?
O11 Y2 2.142(2) . ?
O12 Y2 2.476(2) . ?
Y1 Zn1 3.3355(6) . ?
Y2 Zn1 3.3455(6) . ?

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
C2 C1 H1 117.9 . . ?
C2 C1 C6 124.2(3) . . ?
C6 C1 H1 117.9 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 C63 121.0(3) . . ?
C3 C2 C63 120.9(3) . . ?
C4 C3 C2 119.2(3) . . ?
O1 C3 C2 122.2(3) . . ?
O1 C3 C4 118.7(3) . . ?
C3 C4 C39 120.5(3) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 C39 118.9(3) . . ?
H80Aa C80a H80B 108.9 . . ?
H80Cb C1Ab H80D 109.8 . . ?
H88Aa C88a H88B 109.5 . . ?
H88Ba C88a H88C 109.5 . . ?
H88Aa C88a H88C 109.5 . . ?
H89Aa C89a H89B 109.5 . . ?
H89Aa C89a H89C 109.5 . . ?
H89Ba C89a H89C 109.5 . . ?
H90Aa C90a H90B 109.5 . . ?
H90Ba C90a H90C 109.5 . . ?
H90Aa C90a H90C 109.5 . . ?
H1BAb C1Cb H1BB 109.5 . . ?
H1BAb C1Cb H1BC 109.5 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C62 120.4(3) . . ?
C5 C6 C1 116.0(3) . . ?
C5 C6 C62 123.5(3) . . ?
H1BBb C1Cb H1BC 109.5 . . ?
H1CAb C1Db H1CB 109.5 . . ?
H1CBb C1Db H1CC 109.5 . . ?
H1CAb C1Db H1CC 109.5 . . ?
C80a C79 H79A 110.4 . . ?
H79Aa C79 H79B 108.6 . . ?
C8 C7 C12 118.4(3) . . ?
O3 C7 C8 123.1(3) . . ?
O3 C7 C12 118.5(3) . . ?
C7 C8 C58 120.1(3) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 C58 121.0(3) . . ?
C80a C79 H79B 110.4 . . ?
C1Ab C79 H79C 111.2 . . ?
C1Ab C79 H79D 111.2 . . ?
H79Cb C79 H79D 109.1 . . ?
C80a C81 H81A 111.8 . . ?
C80a C81 H81B 111.8 . . ?
H81Aa C81 H81B 109.5 . . ?
C8 C9 H9 118.3 . . ?
C8 C9 C10 123.5(3) . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C52 123.4(3) . . ?
C11 C10 C9 116.3(3) . . ?
C11 C10 C52 120.3(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C40 120.4(3) . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 C40 119.0(3) . . ?
C18 C13 C14 119.2(3) . . ?
O9 C13 C14 122.7(3) . . ?
O9 C13 C18 118.1(3) . . ?
C1Ab C81 H81C 108.9 . . ?
H81Cb C81 H81D 107.7 . . ?
C1Ab C81 H81D 108.9 . . ?
C1Ab C81 C82 113.4(7) . . ?
C1Bb C87 C16 117.3(11) . . ?
C88a C87 C16 116.0(5) . . ?
C1Cb C87 C16 109.4(7) . . ?
C90a C87 C16 108.5(5) . . ?
C88a C87 C89 104.8(6) . . ?
C90a C87 C89 98.9(6) . . ?
C88a C87 C90 118.9(7) . . ?
C1Bb C87 C1C 128.4(12) . . ?
C1Bb C87 C1D 98.5(12) . . ?
C1Cb C87 C1D 94.4(10) . . ?
C13 C14 C78 120.9(3) . . ?
C15 C14 C13 117.6(3) . . ?
C15 C14 C78 121.6(3) . . ?
C14 C15 H15 118.0 . . ?
C14 C15 C16 124.0(4) . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C87 122.6(4) . . ?
C17 C16 C15 116.9(4) . . ?
C17 C16 C87 120.5(4) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C41 119.6(3) . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 C41 119.8(3) . . ?
C20 C19 C42 118.4(3) . . ?
C24 C19 C20 120.5(3) . . ?
C24 C19 C42 121.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 116.7(3) . . ?
C20 C21 C74 123.0(3) . . ?
C22 C21 C74 120.3(3) . . ?
C21 C22 H22 117.9 . . ?
C21 C22 C23 124.1(3) . . ?
C23 C22 H22 117.9 . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 C67 121.4(3) . . ?
C24 C23 C67 121.0(3) . . ?
C19 C24 C23 119.1(3) . . ?
O11 C24 C19 119.4(3) . . ?
O11 C24 C23 121.5(3) . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C30 120.3(4) . . ?
C30 C25 H25 119.8 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 118.7(3) . . ?
C28 C29 C31 122.1(3) . . ?
C30 C29 C31 119.1(3) . . ?
C25 C30 C29 120.3(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C31 H31A 108.7 . . ?
C29 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O7 C31 C29 114.2(3) . . ?
O7 C31 H31A 108.7 . . ?
O7 C31 H31B 108.7 . . ?
C33 C32 H32 119.5 . . ?
C37 C32 H32 119.5 . . ?
C37 C32 C33 120.9(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 118.2(3) . . ?
C35 C36 C38 120.2(3) . . ?
C37 C36 C38 121.4(3) . . ?
C32 C37 C36 120.4(4) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C36 C38 H38A 108.7 . . ?
C36 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
O5 C38 C36 114.2(3) . . ?
O5 C38 H38A 108.7 . . ?
O5 C38 H38B 108.7 . . ?
C4 C39 H39A 107.9 . . ?
C4 C39 H39B 107.9 . . ?
H39A C39 H39B 107.2 . . ?
N1 C39 C4 117.5(3) . . ?
N1 C39 H39A 107.9 . . ?
N1 C39 H39B 107.9 . . ?
C12 C40 H40A 108.3 . . ?
C12 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
N1 C40 C12 116.1(3) . . ?
N1 C40 H40A 108.3 . . ?
N1 C40 H40B 108.3 . . ?
C18 C41 H41A 107.6 . . ?
C18 C41 H41B 107.6 . . ?
H41A C41 H41B 107.1 . . ?
N2 C41 C18 118.8(3) . . ?
N2 C41 H41A 107.6 . . ?
N2 C41 H41B 107.6 . . ?
C19 C42 H42A 108.1 . . ?
C19 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
N2 C42 C19 116.7(3) . . ?
N2 C42 H42A 108.1 . . ?
N2 C42 H42B 108.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
N2 C43 H43A 109.0 . . ?
N2 C43 H43B 109.0 . . ?
N2 C43 C44 112.9(3) . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
O10 C44 C43 106.6(3) . . ?
O10 C44 H44A 110.4 . . ?
O10 C44 H44B 110.4 . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
O10 C45 H45A 110.8 . . ?
O10 C45 H45B 110.8 . . ?
O10 C45 C46 105.0(3) . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O8 C46 C45 107.6(3) . . ?
O8 C46 H46A 110.2 . . ?
O8 C46 H46B 110.2 . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
O6 C47 H47A 109.8 . . ?
O6 C47 H47B 109.8 . . ?
O6 C47 C48 109.5(3) . . ?
C47 C48 H48A 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.5 . . ?
O2 C48 C47 107.8(3) . . ?
O2 C48 H48A 110.1 . . ?
O2 C48 H48B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
O2 C49 H49A 110.1 . . ?
O2 C49 H49B 110.1 . . ?
O2 C49 C50 108.1(3) . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
N1 C50 C49 113.1(3) . . ?
N1 C50 H50A 109.0 . . ?
N1 C50 H50B 109.0 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C10 C52 C51 109.5(4) . . ?
C10 C52 C53 111.1(3) . . ?
C10 C52 C54 109.7(4) . . ?
C51 C52 C53 107.8(4) . . ?
C51 C52 C54 109.1(4) . . ?
C54 C52 C53 109.7(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C55 H55A 109.5 . . ?
C58 C55 H55B 109.5 . . ?
C58 C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C56 H56A 109.5 . . ?
C58 C56 H56B 109.5 . . ?
C58 C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C8 C58 C55 111.2(3) . . ?
C56 C58 C8 111.1(3) . . ?
C56 C58 C55 107.6(3) . . ?
C57 C58 C8 110.5(3) . . ?
C57 C58 C55 106.5(3) . . ?
C57 C58 C56 109.9(3) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C59 H59A 109.5 . . ?
C62 C59 H59B 109.5 . . ?
C62 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C60 H60A 109.5 . . ?
C62 C60 H60B 109.5 . . ?
C62 C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C6 C62 C59 111.6(3) . . ?
C6 C62 C60 111.0(3) . . ?
C6 C62 C61 108.5(3) . . ?
C59 C62 C60 107.2(4) . . ?
C59 C62 C61 108.6(4) . . ?
C60 C62 C61 109.9(4) . . ?
C2 C63 C64 109.2(3) . . ?
C2 C63 C65 112.9(3) . . ?
C2 C63 C66 110.9(3) . . ?
C65 C63 C64 107.2(3) . . ?
C66 C63 C64 109.9(3) . . ?
C66 C63 C65 106.6(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C23 110.5(3) . . ?
C69 C67 C23 110.3(3) . . ?
C69 C67 C68 109.2(3) . . ?
C69 C67 C70 107.0(3) . . ?
C70 C67 C23 112.2(3) . . ?
C70 C67 C68 107.5(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C71 H71A 109.5 . . ?
C74 C71 H71B 109.5 . . ?
C74 C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C72 H72A 109.5 . . ?
C74 C72 H72B 109.5 . . ?
C74 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C71 C74 C21 108.7(3) . . ?
C72 C74 C21 112.3(3) . . ?
C72 C74 C71 108.4(3) . . ?
C72 C74 C73 109.0(3) . . ?
C73 C74 C21 110.2(3) . . ?
C73 C74 C71 108.2(3) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C78 C75 H75A 109.5 . . ?
C78 C75 H75B 109.5 . . ?
C78 C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C76 H76A 109.5 . . ?
C78 C76 H76B 109.5 . . ?
C78 C76 H76C 109.5 . . ?
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 . . ?
C14 C78 C76 108.4(3) . . ?
C14 C78 C77 112.4(3) . . ?
C75 C78 C14 111.6(3) . . ?
C75 C78 C76 110.3(3) . . ?
C75 C78 C77 107.2(3) . . ?
C76 C78 C77 106.8(3) . . ?
O4 C79 H79A 110.4 . . ?
O4 C79 H79B 110.4 . . ?
O4 C79 H79C 111.2 . . ?
O4 C79 H79D 111.2 . . ?
O4 C79 C80 106.6(4) . . ?
O4 C79 C1A 102.7(6) . . ?
C82 C81 C80 99.9(4) . . ?
C82 C81 H81A 111.8 . . ?
C82 C81 H81B 111.8 . . ?
C82 C81 H81C 108.9 . . ?
C82 C81 H81D 108.9 . . ?
C81 C82 H82A 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.9 . . ?
O4 C82 C81 104.6(3) . . ?
O4 C82 H82A 110.8 . . ?
O4 C82 H82B 110.8 . . ?
H83A C83 H83B 108.8 . . ?
C84 C83 H83A 110.7 . . ?
C84 C83 H83B 110.7 . . ?
O12 C83 H83A 110.7 . . ?
O12 C83 H83B 110.7 . . ?
O12 C83 C84 105.4(3) . . ?
C83 C84 H84A 111.4 . . ?
C83 C84 H84B 111.4 . . ?
C83 C84 C85 101.7(3) . . ?
H84A C84 H84B 109.3 . . ?
C85 C84 H84A 111.4 . . ?
C85 C84 H84B 111.4 . . ?
C84 C85 H85A 110.9 . . ?
C84 C85 H85B 110.9 . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 C84 104.2(3) . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
C85 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
H86A C86 H86B 108.6 . . ?
O12 C86 C85 107.0(3) . . ?
O12 C86 H86A 110.3 . . ?
O12 C86 H86B 110.3 . . ?
C16 C87 C89 107.5(5) . . ?
C16 C87 C1D 99.4(5) . . ?
C39 N1 Y1 109.29(19) . . ?
C40 N1 C39 105.4(2) . . ?
C40 N1 Y1 108.54(19) . . ?
C50 N1 C39 110.6(3) . . ?
C50 N1 C40 110.0(3) . . ?
C50 N1 Y1 112.71(19) . . ?
C41 N2 Y2 107.27(18) . . ?
C42 N2 C41 106.5(2) . . ?
C42 N2 C43 109.2(2) . . ?
C42 N2 Y2 109.20(19) . . ?
C43 N2 C41 110.8(3) . . ?
C43 N2 Y2 113.60(18) . . ?
C3 O1 Y1 146.4(2) . . ?
C48 O2 Y1 113.5(2) . . ?
C49 O2 C48 112.9(3) . . ?
C49 O2 Y1 116.0(2) . . ?
C7 O3 Y1 140.2(2) . . ?
C79 O4 Y1 123.4(2) . . ?
C82 O4 C79 108.5(3) . . ?
C82 O4 Y1 127.8(2) . . ?
C38 O5 Y1 132.60(19) . . ?
C38 O5 Zn1 118.23(19) . . ?
Zn1 O5 Y1 102.91(9) . . ?
C47 O6 Y1 125.2(2) . . ?
C47 O6 Zn1 129.5(2) . . ?
Zn1 O6 Y1 104.63(10) . . ?
C31 O7 Y2 136.7(2) . . ?
C31 O7 Zn1 117.8(2) . . ?
Zn1 O7 Y2 103.29(9) . . ?
C46 O8 Y2 125.22(19) . . ?
C46 O8 Zn1 129.43(19) . . ?
C79 C80a H80A 110.9 . . ?
C79 C80a H80B 110.9 . . ?
C79 C1Ab H80C 112.2 . . ?
C79 C1Ab H80D 112.2 . . ?
C79 C80a C81 104.2(6) . . ?
C81 C1Ab C79 97.7(12) . . ?
C81 C80a H80A 110.9 . . ?
C81 C80a H80B 110.9 . . ?
C81 C1Ab H80C 112.2 . . ?
C81 C1Ab H80D 112.2 . . ?
Zn1 O8 Y2 105.18(9) . . ?
C13 O9 Y2 139.2(2) . . ?
C44 O10 C45 112.3(2) . . ?
C44 O10 Y2 120.82(18) . . ?
C45 O10 Y2 112.01(17) . . ?
C24 O11 Y2 144.0(2) . . ?
C83 O12 C86 108.6(2) . . ?
C83 O12 Y2 126.93(19) . . ?
C86 O12 Y2 123.13(18) . . ?
C87 C88a H88A 109.5 . . ?
C87 C88a H88B 109.5 . . ?
C87 C88a H88C 109.5 . . ?
C87 C89a H89A 109.5 . . ?
C87 C89a H89B 109.5 . . ?
C87 C89a H89C 109.5 . . ?
N1 Y1 Zn1 164.71(6) . . ?
O1 Y1 N1 75.46(8) . . ?
O1 Y1 O2 85.34(9) . . ?
O1 Y1 O3 150.86(9) . . ?
C87 C90a H90A 109.5 . . ?
C87 C90a H90B 109.5 . . ?
C87 C90a H90C 109.5 . . ?
C87 C1Cb H1BA 109.5 . . ?
C87 C1Cb H1BB 109.5 . . ?
C87 C1Cb H1BC 109.5 . . ?
C87 C1Db H1CA 109.5 . . ?
C87 C1Db H1CB 109.5 . . ?
O1 Y1 O4 81.99(9) . . ?
O1 Y1 O5 104.64(8) . . ?
O1 Y1 O6 102.03(9) . . ?
O1 Y1 Zn1 107.59(6) . . ?
O2 Y1 N1 65.46(8) . . ?
O2 Y1 Zn1 99.56(5) . . ?
O3 Y1 N1 76.74(8) . . ?
O3 Y1 O2 91.01(8) . . ?
O3 Y1 O4 85.34(9) . . ?
C87 C1Db H1CC 109.5 . . ?
O3 Y1 O5 98.49(8) . . ?
O3 Y1 O6 102.68(8) . . ?
O3 Y1 Zn1 101.53(6) . . ?
O4 Y1 N1 81.23(8) . . ?
O4 Y1 O2 146.40(8) . . ?
O4 Y1 Zn1 113.92(6) . . ?
O5 Y1 N1 159.96(8) . . ?
O5 Y1 O2 134.50(8) . . ?
O5 Y1 O4 78.97(8) . . ?
O5 Y1 Zn1 34.95(6) . . ?
O6 Y1 N1 131.00(8) . . ?
O6 Y1 O2 65.56(8) . . ?
O6 Y1 O4 147.68(8) . . ?
O6 Y1 O5 68.94(8) . . ?
O6 Y1 Zn1 34.03(6) . . ?
N2 Y2 Zn1 163.12(6) . . ?
O7 Y2 N2 161.39(8) . . ?
O7 Y2 O10 133.69(7) . . ?
O7 Y2 O12 79.79(7) . . ?
O7 Y2 Zn1 34.69(5) . . ?
O8 Y2 N2 129.89(8) . . ?
O8 Y2 O7 68.39(8) . . ?
O8 Y2 O10 65.31(7) . . ?
O8 Y2 O12 148.16(8) . . ?
O8 Y2 Zn1 33.74(5) . . ?
O9 Y2 N2 78.25(8) . . ?
O9 Y2 O7 102.16(8) . . ?
O9 Y2 O8 104.09(8) . . ?
O9 Y2 O10 88.29(8) . . ?
O9 Y2 O12 80.95(8) . . ?
O9 Y2 Zn1 107.21(6) . . ?
O10 Y2 N2 64.75(7) . . ?
O10 Y2 Zn1 99.04(5) . . ?
O11 Y2 N2 75.64(8) . . ?
O11 Y2 O7 98.73(8) . . ?
O11 Y2 O8 101.99(8) . . ?
O11 Y2 O9 151.15(8) . . ?
O11 Y2 O10 91.52(8) . . ?
O11 Y2 O12 83.43(8) . . ?
O11 Y2 Zn1 101.31(6) . . ?
O12 Y2 N2 81.93(8) . . ?
O12 Y2 O10 146.46(7) . . ?
O12 Y2 Zn1 114.48(5) . . ?
O5 Zn1 Y1 42.13(6) . . ?
O5 Zn1 Y2 138.91(7) . . ?
O6 Zn1 O5 83.41(9) . . ?
O6 Zn1 O7 115.28(9) . . ?
O6 Zn1 Y1 41.34(7) . . ?
O6 Zn1 Y2 137.49(7) . . ?
O7 Zn1 O5 136.68(10) . . ?
O7 Zn1 Y1 142.16(6) . . ?
O7 Zn1 Y2 42.02(6) . . ?
O8 Zn1 O5 112.20(9) . . ?
O8 Zn1 O6 134.55(10) . . ?
O8 Zn1 O7 83.05(9) . . ?
O8 Zn1 Y1 134.77(6) . . ?
O8 Zn1 Y2 41.08(6) . . ?
Y1 Zn1 Y2 175.003(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.270 0.000 0.500 1372.7 317.0 '4 THF'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b190926b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1976682'
loop_
_audit_author_name
_audit_author_address
YK
;Soochow University
China
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H126 N2 Nd2 O14 Zn'
_chemical_formula_sum            'C80 H126 N2 Nd2 O14 Zn'
_chemical_formula_weight         1693.67
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.271(8)
_cell_length_b                   17.417(8)
_cell_length_c                   17.976(8)
_cell_angle_alpha                108.994(12)
_cell_angle_beta                 93.290(14)
_cell_angle_gamma                90.941(14)
_cell_volume                     5101(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_min  0.5335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1556 before and 0.1059 after correction.
The Ratio of minimum to maximum transmission is 0.7156.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.5155
_diffrn_reflns_av_R_equivalents  0.1287
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105338
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11018
_reflns_number_total             19329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         4.618
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         19329
_refine_ls_number_restraints     1778
_refine_ls_R_factor_all          0.2021
_refine_ls_R_factor_gt           0.1306
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1679P)²+146.9265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3237
_refine_ls_wR_factor_ref         0.3946
_refine_special_details          ?
_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
 C02O-C02U
 2.2 with sigma of 0.02
 C023-C01B
 2.5 with sigma of 0.02
 C023-C029
 1.5 with sigma of 0.02
 C33-C02Y
 2.2 with sigma of 0.02
 C02D-C02U
 1.5 with sigma of 0.02
 C027-C02G
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C023, C029
 with sigma for 1-2 distances of 1.5 and sigma for 1-3 distances of 0.01
 O4, C00Q
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C00I \\sim C00L \\sim C00N \\sim C00O \\sim C00P \\sim C00Q \\sim C00R \\sim
C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim C00Y \\sim
C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim C015 \\sim
C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim C01C \\sim
C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim C01J \\sim
C01K \\sim C01M \\sim C01N \\sim C01O \\sim C01P \\sim C01Q \\sim C01R \\sim
C01S \\sim C01T \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim
C020 \\sim C022 \\sim C023 \\sim C024 \\sim C025 \\sim C026 \\sim C027 \\sim
C028 \\sim C029 \\sim C02A \\sim C02B \\sim C02C \\sim C02D \\sim C02F \\sim
C02G \\sim C02I \\sim C02J \\sim C02M \\sim C02N \\sim C02O \\sim C02Q \\sim
C02R \\sim C02S \\sim C02T \\sim C02U \\sim C02X \\sim C02Y \\sim C24 \\sim C33
\\sim C42 \\sim C23: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O4 \\sim O10 \\sim O12 \\sim O13 \\sim O5 \\sim O1 \\sim O11 \\sim O3 \\sim O6
\\sim O2 \\sim O9 \\sim O7 \\sim O14 \\sim O8: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C00L(H00a,H00b), C00R(H00c,H00d), C00S(H00e,H00f), C00U(H00j,H00k), C00X(H00l,
 H00m), C00Y(H00n,H00o), C00Z(H00q,H00r), C014(H01a,H01b), C016(H01c,H01d),
 C018(H01e,H01f), C01E(H01m,H01n), C01F(H01o,H01p), C01G(H01q,H01r), C01I(H01s,
 H01t), C01J(H01u,H01v), C01W(H2aa,Hf), C02A(H02m,H02n), C02F(H02r,H02s),
 C02Q(H5aa,Ho), C02X(H0ba,Hx)
5.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C015(H015), C01M(H01w), C01N(H01x), C01P(H01z), C01T(H0aa),
 C020(H020), C028(H028)
5.c Fitted hexagon refined as free rotating group:
 C029(C020,C027,C028,C01K,C01B)
5.d Idealised Me refined as rotating group:
 C00T(H00g,H00h,H00i), C01A(H01g,H01h,H01i), C01D(H01j,H01k,H01l), C01O(H01y,H,
 Ha), C01R(H01,Hb,Hc), C01V(H1aa,Hd,He), C01Z(H3aa,Hg,Hh), C022(H02a,H02b,H02c),
  C024(H02d,H02e,H02f), C025(H02g,H02h,H02i), C026(H02j,H02k,H02l), C02C(H02o,
 H02p,H02q), C02I(H02t,H02u,H02v), C02J(H02w,H02x,H02y), C02M(H02z,Hi,Hj),
 C02N(H02,Hk,Hl), C02O(H4aa,Hm,Hn), C02R(H6aa,Hp,Hq), C02S(H7aa,Hr,Hs),
 C02T(H8aa,Ht,Hu), C02U(H9aa,Hv,Hw), C02Y(H1ba,Hy,Hz), C24(H24a,H24b,H24c),
 C33(H33a,H33b,H33c), C42(H42a,H42b,H42c), C23(H23a,H23b,H23c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.45853(6) 0.18169(5) 0.38978(5) 0.0456(3) Uani 1 1 d . . . . .
Nd2 Nd 0.19982(6) 0.41089(5) 0.69096(5) 0.0475(3) Uani 1 1 d . . . . .
Zn1 Zn 0.29136(13) 0.30040(14) 0.49752(12) 0.0593(6) Uani 1 1 d . . . . .
O4 O 0.5647(7) 0.2013(6) 0.4696(6) 0.0545(19) Uani 1 1 d . U . . .
O10 O 0.3049(7) 0.3660(7) 0.6074(6) 0.0555(19) Uani 1 1 d . U . . .
O12 O 0.3352(6) 0.4783(7) 0.7510(6) 0.049(2) Uani 1 1 d . U . . .
O13 O 0.2121(7) 0.3443(7) 0.7791(6) 0.056(2) Uani 1 1 d . U . . .
O5 O 0.3583(7) 0.2080(7) 0.4766(6) 0.0572(19) Uani 1 1 d . U . . .
O1 O 0.5468(7) 0.2294(6) 0.3019(6) 0.053(2) Uani 1 1 d . U . . .
O11 O 0.1631(7) 0.5232(7) 0.6680(6) 0.055(2) Uani 1 1 d . U . . .
O3 O 0.4258(7) 0.0623(6) 0.4383(6) 0.055(2) Uani 1 1 d . U . . .
N2 N 0.2023(8) 0.5294(7) 0.8335(7) 0.042(3) Uani 1 1 d . . . . .
O6 O 0.4281(8) 0.3193(7) 0.3997(7) 0.064(2) Uani 1 1 d . U . . .
O2 O 0.3955(8) 0.1118(7) 0.2748(7) 0.065(2) Uani 1 1 d . U . . .
N1 N 0.5422(11) 0.0491(7) 0.3333(7) 0.066(5) Uani 1 1 d . . . . .
O9 O 0.1338(8) 0.3123(8) 0.5776(7) 0.070(2) Uani 1 1 d . U . . .
C00I C 0.2268(12) 0.4303(10) 0.9133(10) 0.059(2) Uani 1 1 d . U . . .
O7 O 0.3163(8) 0.3759(8) 0.4426(8) 0.071(2) Uani 1 1 d . U . . .
O14 O 0.0556(8) 0.4029(8) 0.7214(7) 0.065(3) Uani 1 1 d . U . . .
C00L C 0.1727(11) 0.4901(10) 0.8900(10) 0.057(2) Uani 1 1 d . U . . .
H00A H 0.1242 0.4610 0.8669 0.069 Uiso 1 1 calc R . . . .
H00B H 0.1612 0.5328 0.9378 0.069 Uiso 1 1 calc R . . . .
O8 O 0.1853(9) 0.2513(9) 0.4620(8) 0.077(3) Uani 1 1 d . U . . .
C00N C 0.6685(14) 0.1994(12) 0.5632(13) 0.077(2) Uani 1 1 d . U . . .
C00O C 0.2360(12) 0.3559(10) 0.8533(10) 0.061(2) Uani 1 1 d . U . . .
C00P C 0.2569(12) 0.4466(11) 0.9884(11) 0.063(2) Uani 1 1 d . U . . .
H00P H 0.2499 0.4969 1.0258 0.076 Uiso 1 1 calc R . . . .
C00Q C 0.6330(14) 0.1708(12) 0.4905(13) 0.075(2) Uani 1 1 d . U . . .
C00R C 0.2794(11) 0.5697(11) 0.8604(11) 0.060(2) Uani 1 1 d . U . . .
H00C H 0.2830 0.5917 0.9175 0.072 Uiso 1 1 calc R . . . .
H00D H 0.2846 0.6149 0.8403 0.072 Uiso 1 1 calc R . . . .
C00S C 0.5190(14) 0.2377(13) 0.2288(11) 0.074(4) Uani 1 1 d . U . . .
H00E H 0.4650 0.2520 0.2308 0.089 Uiso 1 1 calc R . . . .
H00F H 0.5232 0.1869 0.1863 0.089 Uiso 1 1 calc R . . . .
C00T C 0.2387(12) 0.5607(12) 0.5327(11) 0.066(3) Uani 1 1 d . U . . .
H00G H 0.2840 0.5939 0.5342 0.098 Uiso 1 1 calc GR . . . .
H00H H 0.2280 0.5236 0.4801 0.098 Uiso 1 1 calc GR . . . .
H00I H 0.2474 0.5306 0.5685 0.098 Uiso 1 1 calc GR . . . .
C00U C 0.3471(12) 0.5126(11) 0.8336(10) 0.060(2) Uani 1 1 d . U . . .
H00J H 0.3964 0.5428 0.8478 0.072 Uiso 1 1 calc R . . . .
H00K H 0.3469 0.4705 0.8580 0.072 Uiso 1 1 calc R . . . .
C00V C 0.2762(13) 0.2940(11) 0.8761(11) 0.066(2) Uani 1 1 d . U . . .
C00W C 0.1690(12) 0.6530(12) 0.6475(12) 0.067(2) Uani 1 1 d . U . . .
C00X C 0.6098(13) 0.2909(12) 0.3386(12) 0.074(3) Uani 1 1 d . U . . .
H00L H 0.6557 0.2659 0.3525 0.089 Uiso 1 1 calc R . . . .
H00M H 0.5935 0.3319 0.3854 0.089 Uiso 1 1 calc R . . . .
C00Y C 0.3994(12) 0.4294(12) 0.7136(11) 0.066(3) Uani 1 1 d . U . . .
H00N H 0.4052 0.3828 0.7315 0.080 Uiso 1 1 calc R . . . .
H00O H 0.4477 0.4616 0.7265 0.080 Uiso 1 1 calc R . . . .
C00Z C 0.3378(15) 0.1510(12) 0.5157(12) 0.082(4) Uani 1 1 d . U . . .
H00Q H 0.2841 0.1568 0.5290 0.099 Uiso 1 1 calc R . . . .
H00R H 0.3702 0.1616 0.5641 0.099 Uiso 1 1 calc R . . . .
C010 C 0.3812(13) 0.3753(12) 0.4128(12) 0.069(4) Uani 1 1 d . U . . .
C011 C 0.1635(12) 0.6047(11) 0.6945(11) 0.064(2) Uani 1 1 d . U . . .
C012 C 0.6632(15) 0.1052(13) 0.4291(14) 0.081(2) Uani 1 1 d . U . . .
C013 C 0.6335(14) 0.2695(12) 0.6313(13) 0.076(3) Uani 1 1 d . U . . .
C014 C 0.5282(15) -0.0146(13) 0.3737(13) 0.086(3) Uani 1 1 d . U . . .
H01A H 0.5426 -0.0675 0.3397 0.104 Uiso 1 1 calc R . . . .
H01B H 0.5605 -0.0009 0.4225 0.104 Uiso 1 1 calc R . . . .
C015 C 0.3060(13) 0.3124(12) 0.9533(11) 0.070(2) Uani 1 1 d . U . . .
H015 H 0.3322 0.2729 0.9682 0.083 Uiso 1 1 calc R . . . .
C016 C 0.3493(15) 0.0669(12) 0.4617(13) 0.086(3) Uani 1 1 d . U . . .
H01C H 0.3401 0.0278 0.4886 0.103 Uiso 1 1 calc R . . . .
H01D H 0.3130 0.0543 0.4158 0.103 Uiso 1 1 calc R . . . .
C017 C 0.1594(12) 0.6433(11) 0.7805(11) 0.064(2) Uani 1 1 d . U . . .
C018 C 0.4434(16) -0.0182(13) 0.3911(13) 0.093(3) Uani 1 1 d . U . . .
H01E H 0.4107 -0.0356 0.3425 0.111 Uiso 1 1 calc R . . . .
H01F H 0.4352 -0.0562 0.4194 0.111 Uiso 1 1 calc R . . . .
C019 C 0.1683(12) 0.6156(12) 0.5572(12) 0.068(3) Uani 1 1 d . U . . .
C01A C 0.5572(13) 0.2428(12) 0.6460(13) 0.075(4) Uani 1 1 d . U . . .
H01G H 0.5236 0.2305 0.5989 0.113 Uiso 1 1 calc GR . . . .
H01H H 0.5357 0.2852 0.6875 0.113 Uiso 1 1 calc GR . . . .
H01I H 0.5619 0.1950 0.6613 0.113 Uiso 1 1 calc GR . . . .
C01C C 0.2978(13) 0.3888(11) 1.0097(11) 0.067(2) Uani 1 1 d . U . . .
C01D C 0.6278(14) 0.3471(11) 0.6056(13) 0.077(4) Uani 1 1 d . U . . .
H01J H 0.6778 0.3608 0.5917 0.115 Uiso 1 1 calc GR . . . .
H01K H 0.6110 0.3915 0.6484 0.115 Uiso 1 1 calc GR . . . .
H01L H 0.5911 0.3364 0.5609 0.115 Uiso 1 1 calc GR . . . .
C01E C 0.5266(17) 0.0156(14) 0.2469(13) 0.097(3) Uani 1 1 d . U . . .
H01M H 0.5375 0.0585 0.2252 0.116 Uiso 1 1 calc R . . . .
H01N H 0.5634 -0.0264 0.2266 0.116 Uiso 1 1 calc R . . . .
C01F C 0.1419(12) 0.5893(10) 0.8289(11) 0.060(2) Uani 1 1 d . U . . .
H01O H 0.1338 0.6238 0.8822 0.072 Uiso 1 1 calc R . . . .
H01P H 0.0935 0.5592 0.8073 0.072 Uiso 1 1 calc R . . . .
C01G C 0.3792(12) 0.4016(12) 0.6252(11) 0.067(3) Uani 1 1 d . U . . .
H01Q H 0.3822 0.4479 0.6065 0.081 Uiso 1 1 calc R . . . .
H01R H 0.4164 0.3628 0.5983 0.081 Uiso 1 1 calc R . . . .
C01H C 0.1319(11) 0.2682(15) 0.5102(13) 0.079(6) Uani 1 1 d . U . . .
C01I C 0.6283(14) 0.0783(13) 0.3503(13) 0.081(2) Uani 1 1 d . U . . .
H01S H 0.6586 0.0341 0.3196 0.098 Uiso 1 1 calc R . . . .
H01T H 0.6348 0.1225 0.3293 0.098 Uiso 1 1 calc R . . . .
C01J C 0.6248(14) 0.3272(14) 0.2739(12) 0.082(4) Uani 1 1 d . U . . .
H01U H 0.6267 0.3860 0.2956 0.098 Uiso 1 1 calc R . . . .
H01V H 0.6743 0.3100 0.2524 0.098 Uiso 1 1 calc R . . . .
C01M C 0.7400(15) 0.1654(13) 0.5792(15) 0.085(3) Uani 1 1 d . U . . .
H01W H 0.7647 0.1852 0.6294 0.102 Uiso 1 1 calc R . . . .
C01N C 0.1639(13) 0.7258(12) 0.8110(13) 0.070(2) Uani 1 1 d . U . . .
H01X H 0.1656 0.7500 0.8654 0.084 Uiso 1 1 calc R . . . .
C01O C 0.0934(13) 0.5627(13) 0.5239(12) 0.075(4) Uani 1 1 d . U . . .
H01Y H 0.0839 0.5569 0.4691 0.113 Uiso 1 1 calc GR . . . .
H H 0.0503 0.5883 0.5524 0.113 Uiso 1 1 calc GR . . . .
HA H 0.0994 0.5100 0.5293 0.113 Uiso 1 1 calc GR . . . .
C01P C 0.7358(15) 0.0754(14) 0.4491(15) 0.087(3) Uani 1 1 d . U . . .
H01Z H 0.7579 0.0345 0.4098 0.104 Uiso 1 1 calc R . . . .
C01Q C 0.3357(15) 0.4061(13) 1.0957(12) 0.076(3) Uani 1 1 d . U . . .
C01R C 0.3360(15) 0.2123(13) 0.7517(12) 0.084(4) Uani 1 1 d . U . . .
H01 H 0.3255 0.2606 0.7388 0.126 Uiso 1 1 calc GR . . . .
HB H 0.3265 0.1655 0.7054 0.126 Uiso 1 1 calc GR . . . .
HC H 0.3892 0.2142 0.7710 0.126 Uiso 1 1 calc GR . . . .
C01S C 0.2824(14) 0.2065(11) 0.8158(12) 0.072(3) Uani 1 1 d . U . . .
C01T C 0.1701(13) 0.7386(12) 0.6846(13) 0.072(2) Uani 1 1 d . U . . .
H0AA H 0.1739 0.7712 0.6529 0.087 Uiso 1 1 calc R . . . .
C01V C 0.1718(13) 0.6785(13) 0.5121(13) 0.077(4) Uani 1 1 d . U . . .
H1AA H 0.2124 0.7187 0.5364 0.116 Uiso 1 1 calc GR . . . .
HD H 0.1231 0.7045 0.5139 0.116 Uiso 1 1 calc GR . . . .
HE H 0.1822 0.6509 0.4581 0.116 Uiso 1 1 calc GR . . . .
C01W C 0.5661(14) 0.3014(14) 0.2153(13) 0.085(4) Uani 1 1 d . U . . .
H2AA H 0.5880 0.2807 0.1643 0.102 Uiso 1 1 calc R . . . .
HF H 0.5341 0.3467 0.2153 0.102 Uiso 1 1 calc R . . . .
C01X C 0.1660(13) 0.7763(12) 0.7639(13) 0.075(3) Uani 1 1 d . U . . .
C01Y C 0.7742(15) 0.1022(14) 0.5204(15) 0.087(3) Uani 1 1 d . U . . .
C01Z C 0.4008(16) 0.4470(14) 0.3866(15) 0.098(6) Uani 1 1 d . U . . .
H3AA H 0.4251 0.4899 0.4303 0.147 Uiso 1 1 calc GR . . . .
HG H 0.3541 0.4659 0.3679 0.147 Uiso 1 1 calc GR . . . .
HH H 0.4356 0.4307 0.3450 0.147 Uiso 1 1 calc GR . . . .
C022 C 0.2033(15) 0.1758(13) 0.7802(13) 0.087(4) Uani 1 1 d . U . . .
H02A H 0.1688 0.1802 0.8214 0.131 Uiso 1 1 calc GR . . . .
H02B H 0.2053 0.1198 0.7480 0.131 Uiso 1 1 calc GR . . . .
H02C H 0.1847 0.2073 0.7484 0.131 Uiso 1 1 calc GR . . . .
C023 C 0.2489(12) 0.0560(14) 0.1924(15) 0.113(3) Uani 1 1 d D U . . .
C024 C 0.6879(16) 0.2949(14) 0.7089(14) 0.093(4) Uani 1 1 d . U . . .
H02D H 0.6886 0.2515 0.7308 0.140 Uiso 1 1 calc GR . . . .
H02E H 0.6688 0.3427 0.7462 0.140 Uiso 1 1 calc GR . . . .
H02F H 0.7395 0.3063 0.6971 0.140 Uiso 1 1 calc GR . . . .
C025 C 0.2953(16) 0.4672(15) 1.1547(13) 0.097(5) Uani 1 1 d . U . . .
H02G H 0.2939 0.5163 1.1414 0.145 Uiso 1 1 calc GR . . . .
H02H H 0.3222 0.4780 1.2055 0.145 Uiso 1 1 calc GR . . . .
H02I H 0.2433 0.4477 1.1560 0.145 Uiso 1 1 calc GR . . . .
C026 C 0.3163(15) 0.1496(12) 0.8587(12) 0.082(4) Uani 1 1 d . U . . .
H02J H 0.3671 0.1698 0.8822 0.124 Uiso 1 1 calc GR . . . .
H02K H 0.3199 0.0960 0.8216 0.124 Uiso 1 1 calc GR . . . .
H02L H 0.2830 0.1475 0.8991 0.124 Uiso 1 1 calc GR . . . .
C029 C 0.3151(9) 0.0009(9) 0.1844(10) 0.109(3) Uani 1 1 d D U . . .
C020 C 0.3061(10) -0.0806(10) 0.1389(9) 0.113(3) Uani 1 1 d G U . . .
H020 H 0.2582 -0.1012 0.1130 0.136 Uiso 1 1 calc R . . . .
C027 C 0.3685(12) -0.1313(7) 0.1321(9) 0.111(3) Uani 1 1 d DG U . . .
C028 C 0.4399(10) -0.1004(9) 0.1708(10) 0.107(3) Uani 1 1 d G U . . .
H028 H 0.4817 -0.1343 0.1662 0.128 Uiso 1 1 calc R . . . .
C01K C 0.4490(9) -0.0189(10) 0.2163(9) 0.101(3) Uani 1 1 d G U . . .
C01B C 0.3865(11) 0.0318(7) 0.2231(8) 0.102(3) Uani 1 1 d DG U . . .
C02A C 0.0234(16) 0.334(2) 0.739(2) 0.143(7) Uani 1 1 d . U . . .
H02M H 0.0507 0.3279 0.7853 0.171 Uiso 1 1 calc R . . . .
H02N H 0.0290 0.2842 0.6949 0.171 Uiso 1 1 calc R . . . .
C02B C 0.8574(17) 0.0780(16) 0.5514(17) 0.099(3) Uani 1 1 d . U . . .
C02C C 0.0559(14) 0.2245(18) 0.4716(15) 0.111(8) Uani 1 1 d . U . . .
H02O H 0.0296 0.2064 0.5089 0.166 Uiso 1 1 calc GR . . . .
H02P H 0.0663 0.1784 0.4269 0.166 Uiso 1 1 calc GR . . . .
H02Q H 0.0238 0.2609 0.4546 0.166 Uiso 1 1 calc GR . . . .
C02D C 0.1666(13) 0.8708(13) 0.8019(14) 0.081(3) Uani 1 1 d D U . . .
C02F C -0.0080(16) 0.432(3) 0.683(2) 0.144(7) Uani 1 1 d . U . . .
H02R H -0.0131 0.4003 0.6269 0.173 Uiso 1 1 calc R . . . .
H02S H 0.0014 0.4883 0.6880 0.173 Uiso 1 1 calc R . . . .
C02G C 0.362(2) -0.2222(12) 0.0794(15) 0.119(4) Uani 1 1 d D U . . .
C02I C 0.220(2) 0.0943(19) 0.2747(16) 0.126(5) Uani 1 1 d . U . . .
H02T H 0.1679 0.0736 0.2757 0.189 Uiso 1 1 calc GR . . . .
H02U H 0.2191 0.1522 0.2872 0.189 Uiso 1 1 calc GR . . . .
H02V H 0.2531 0.0811 0.3129 0.189 Uiso 1 1 calc GR . . . .
C02J C 0.3288(17) 0.3313(15) 1.1245(15) 0.101(5) Uani 1 1 d . U . . .
H02W H 0.2762 0.3101 1.1150 0.152 Uiso 1 1 calc GR . . . .
H02X H 0.3433 0.3476 1.1800 0.152 Uiso 1 1 calc GR . . . .
H02Y H 0.3626 0.2902 1.0964 0.152 Uiso 1 1 calc GR . . . .
C02M C 0.1137(16) 0.8960(15) 0.8627(15) 0.100(5) Uani 1 1 d . U . . .
H02Z H 0.0614 0.8868 0.8397 0.150 Uiso 1 1 calc GR . . . .
HI H 0.1228 0.9528 0.8912 0.150 Uiso 1 1 calc GR . . . .
HJ H 0.1213 0.8654 0.8982 0.150 Uiso 1 1 calc GR . . . .
C02N C 0.260(2) 0.1393(18) 0.1607(16) 0.125(5) Uani 1 1 d . U . . .
H02 H 0.3137 0.1577 0.1689 0.188 Uiso 1 1 calc GR . . . .
HK H 0.2288 0.1823 0.1901 0.188 Uiso 1 1 calc GR . . . .
HL H 0.2443 0.1241 0.1056 0.188 Uiso 1 1 calc GR . . . .
C02O C 0.1708(16) 0.9145(15) 0.7467(14) 0.105(5) Uani 1 1 d D U . . .
H4AA H 0.2229 0.9140 0.7305 0.157 Uiso 1 1 calc GR . . . .
HM H 0.1566 0.9696 0.7714 0.157 Uiso 1 1 calc GR . . . .
HN H 0.1359 0.8891 0.7015 0.157 Uiso 1 1 calc GR . . . .
C02Q C -0.0809(17) 0.421(3) 0.722(2) 0.148(7) Uani 1 1 d . U . . .
H5AA H -0.1258 0.4081 0.6843 0.178 Uiso 1 1 calc R . . . .
HO H -0.0904 0.4700 0.7651 0.178 Uiso 1 1 calc R . . . .
C02R C 0.165(2) 0.0254(19) 0.1401(17) 0.133(6) Uani 1 1 d . U . . .
H6AA H 0.1718 -0.0242 0.0978 0.199 Uiso 1 1 calc GR . . . .
HP H 0.1478 0.0664 0.1186 0.199 Uiso 1 1 calc GR . . . .
HQ H 0.1270 0.0162 0.1735 0.199 Uiso 1 1 calc GR . . . .
C02S C 0.4135(17) 0.4371(17) 1.1007(15) 0.107(5) Uani 1 1 d . U . . .
H7AA H 0.4413 0.4014 1.0593 0.160 Uiso 1 1 calc GR . . . .
HR H 0.4385 0.4407 1.1508 0.160 Uiso 1 1 calc GR . . . .
HS H 0.4130 0.4902 1.0952 0.160 Uiso 1 1 calc GR . . . .
C02T C 0.282(2) -0.2592(19) 0.0884(17) 0.134(5) Uani 1 1 d . U . . .
H8AA H 0.2771 -0.2549 0.1425 0.200 Uiso 1 1 calc GR . . . .
HT H 0.2775 -0.3153 0.0561 0.200 Uiso 1 1 calc GR . . . .
HU H 0.2410 -0.2301 0.0720 0.200 Uiso 1 1 calc GR . . . .
C02U C 0.2432(14) 0.8975(15) 0.8434(15) 0.108(5) Uani 1 1 d D U . . .
H9AA H 0.2530 0.8699 0.8811 0.162 Uiso 1 1 calc GR . . . .
HV H 0.2440 0.9551 0.8701 0.162 Uiso 1 1 calc GR . . . .
HW H 0.2824 0.8850 0.8060 0.162 Uiso 1 1 calc GR . . . .
C02X C -0.0599(17) 0.347(3) 0.752(2) 0.149(7) Uani 1 1 d . U . . .
H0BA H -0.0684 0.3603 0.8081 0.179 Uiso 1 1 calc R . . . .
HX H -0.0913 0.2986 0.7232 0.179 Uiso 1 1 calc R . . . .
C02Y C 0.8668(18) -0.0100(15) 0.5246(15) 0.117(5) Uani 1 1 d D U . . .
H1BA H 0.8307 -0.0349 0.5492 0.175 Uiso 1 1 calc GR . . . .
HY H 0.9188 -0.0214 0.5387 0.175 Uiso 1 1 calc GR . . . .
HZ H 0.8571 -0.0313 0.4684 0.175 Uiso 1 1 calc GR . . . .
C24 C 0.381(2) -0.2313(18) -0.0089(17) 0.133(5) Uani 1 1 d . U . . .
H24A H 0.3541 -0.1909 -0.0253 0.200 Uiso 1 1 calc GR . . . .
H24B H 0.3640 -0.2844 -0.0433 0.200 Uiso 1 1 calc GR . . . .
H24C H 0.4356 -0.2238 -0.0112 0.200 Uiso 1 1 calc GR . . . .
C33 C 0.8672(18) 0.0823(17) 0.6412(15) 0.120(5) Uani 1 1 d D U . . .
H33A H 0.8547 0.1354 0.6745 0.180 Uiso 1 1 calc GR . . . .
H33B H 0.9198 0.0717 0.6538 0.180 Uiso 1 1 calc GR . . . .
H33C H 0.8329 0.0424 0.6495 0.180 Uiso 1 1 calc GR . . . .
C42 C 0.416(2) -0.2765(19) 0.0980(19) 0.140(6) Uani 1 1 d . U . . .
H42A H 0.4674 -0.2607 0.0908 0.210 Uiso 1 1 calc GR . . . .
H42B H 0.4036 -0.3310 0.0638 0.210 Uiso 1 1 calc GR . . . .
H42C H 0.4117 -0.2740 0.1518 0.210 Uiso 1 1 calc GR . . . .
C23 C 0.9206(18) 0.1232(17) 0.5387(19) 0.117(5) Uani 1 1 d . U . . .
H23A H 0.9170 0.1225 0.4850 0.176 Uiso 1 1 calc GR . . . .
H23B H 0.9682 0.0997 0.5491 0.176 Uiso 1 1 calc GR . . . .
H23C H 0.9197 0.1783 0.5734 0.176 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O4 2.213(13) . ?
Nd1 O5 2.348(11) . ?
Nd1 O1 2.569(10) . ?
Nd1 O3 2.570(10) . ?
Nd1 O6 2.414(13) . ?
Nd1 O2 2.236(12) . ?
Nd1 N1 2.683(14) . ?
Nd2 O10 2.399(12) . ?
Nd2 O12 2.609(11) . ?
Nd2 O13 2.251(11) . ?
Nd2 O11 2.222(11) . ?
Nd2 N2 2.715(12) . ?
Nd2 O9 2.407(13) . ?
Nd2 O14 2.591(13) . ?
Zn1 O10 1.931(11) . ?
Zn1 O5 1.945(13) . ?
Zn1 O7 1.940(13) . ?
Zn1 O8 1.988(14) . ?
O4 C00Q 1.38(2) . ?
O10 C01G 1.39(2) . ?
O12 C00U 1.41(2) . ?
O12 C00Y 1.47(2) . ?
O13 C00O 1.32(2) . ?
O5 C00Z 1.441(19) . ?
O1 C00S 1.43(2) . ?
O1 C00X 1.48(2) . ?
O11 C011 1.34(2) . ?
O3 C016 1.41(3) . ?
O3 C018 1.43(2) . ?
N2 C00L 1.505(19) . ?
N2 C00R 1.47(2) . ?
N2 C01F 1.51(2) . ?
O6 C010 1.25(2) . ?
O2 C01B 1.401(16) . ?
N1 C014 1.53(2) . ?
N1 C01E 1.48(3) . ?
N1 C01I 1.54(3) . ?
O9 C01H 1.20(2) . ?
C00I C00L 1.55(2) . ?
C00I C00O 1.41(2) . ?
C00I C00P 1.36(2) . ?
O7 C010 1.27(2) . ?
O14 C02A 1.45(3) . ?
O14 C02F 1.45(3) . ?
O8 C01H 1.27(2) . ?
C00N C00Q 1.34(3) . ?
C00N C013 1.58(3) . ?
C00N C01M 1.43(3) . ?
C00O C00V 1.45(2) . ?
C00P C01C 1.38(2) . ?
C00Q C012 1.44(3) . ?
C00R C00U 1.54(3) . ?
C00S C01W 1.46(2) . ?
C00T C019 1.55(3) . ?
C00V C015 1.38(3) . ?
C00V C01S 1.56(3) . ?
C00W C011 1.38(2) . ?
C00W C019 1.54(3) . ?
C00W C01T 1.42(3) . ?
C00X C01J 1.53(2) . ?
C00Y C01G 1.52(3) . ?
C00Z C016 1.50(3) . ?
C010 C01Z 1.51(3) . ?
C011 C017 1.48(3) . ?
C012 C01I 1.43(3) . ?
C012 C01P 1.44(3) . ?
C013 C01A 1.46(3) . ?
C013 C01D 1.57(2) . ?
C013 C024 1.57(3) . ?
C014 C018 1.52(3) . ?
C015 C01C 1.40(3) . ?
C017 C01F 1.51(2) . ?
C017 C01N 1.36(3) . ?
C019 C01O 1.55(3) . ?
C019 C01V 1.56(2) . ?
C01C C01Q 1.58(3) . ?
C01E C01K 1.46(3) . ?
C01H C02C 1.52(3) . ?
C01J C01W 1.38(3) . ?
C01M C01Y 1.42(3) . ?
C01N C01X 1.41(3) . ?
C01P C01Y 1.34(3) . ?
C01Q C025 1.45(3) . ?
C01Q C02J 1.56(3) . ?
C01Q C02S 1.43(3) . ?
C01R C01S 1.55(3) . ?
C01S C022 1.49(3) . ?
C01S C026 1.55(3) . ?
C01T C01X 1.37(3) . ?
C01X C02D 1.56(3) . ?
C01Y C02B 1.62(4) . ?
C023 C029 1.487(16) . ?
C023 C02I 1.53(4) . ?
C023 C02N 1.74(3) . ?
C023 C02R 1.66(4) . ?
C029 C020 1.3900 . ?
C029 C01B 1.3900 . ?
C020 C027 1.3900 . ?
C027 C028 1.3900 . ?
C027 C02G 1.557(17) . ?
C028 C01K 1.3900 . ?
C01K C01B 1.3900 . ?
C02A C02X 1.48(4) . ?
C02B C02Y 1.46(3) . ?
C02B C33 1.59(4) . ?
C02B C23 1.41(4) . ?
C02D C02M 1.43(3) . ?
C02D C02O 1.44(3) . ?
C02D C02U 1.470(18) . ?
C02F C02Q 1.51(4) . ?
C02G C02T 1.55(4) . ?
C02G C24 1.60(4) . ?
C02G C42 1.44(4) . ?
C02Q C02X 1.61(5) . ?

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
O4 Nd1 O5 103.3(4) . . ?
O4 Nd1 O1 83.8(4) . . ?
O4 Nd1 O3 86.0(4) . . ?
O4 Nd1 O6 101.6(4) . . ?
O4 Nd1 O2 148.7(5) . . ?
O4 Nd1 N1 73.9(5) . . ?
O5 Nd1 O1 149.4(4) . . ?
O5 Nd1 O3 66.6(4) . . ?
O5 Nd1 O6 78.0(4) . . ?
O5 Nd1 N1 130.9(4) . . ?
O1 Nd1 O3 144.0(4) . . ?
O1 Nd1 N1 79.7(4) . . ?
O3 Nd1 N1 64.3(4) . . ?
O6 Nd1 O1 71.4(4) . . ?
O6 Nd1 O3 144.6(4) . . ?
O6 Nd1 N1 151.1(4) . . ?
O2 Nd1 O5 102.2(4) . . ?
O2 Nd1 O1 83.5(4) . . ?
O2 Nd1 O3 87.7(4) . . ?
O2 Nd1 O6 101.2(5) . . ?
O2 Nd1 N1 75.8(5) . . ?
O10 Nd2 O12 65.1(4) . . ?
O10 Nd2 N2 128.4(4) . . ?
O10 Nd2 O9 78.7(4) . . ?
O10 Nd2 O14 151.4(4) . . ?
O12 Nd2 N2 63.5(4) . . ?
O13 Nd2 O10 104.6(4) . . ?
O13 Nd2 O12 85.5(4) . . ?
O13 Nd2 N2 75.4(4) . . ?
O13 Nd2 O9 103.4(4) . . ?
O13 Nd2 O14 80.6(4) . . ?
O11 Nd2 O10 104.0(4) . . ?
O11 Nd2 O12 91.3(4) . . ?
O11 Nd2 O13 146.7(4) . . ?
O11 Nd2 N2 73.5(4) . . ?
O11 Nd2 O9 98.7(5) . . ?
O11 Nd2 O14 82.5(4) . . ?
O9 Nd2 O12 143.8(4) . . ?
O9 Nd2 N2 152.6(4) . . ?
O9 Nd2 O14 72.8(4) . . ?
O14 Nd2 O12 143.3(4) . . ?
O14 Nd2 N2 80.1(4) . . ?
O10 Zn1 O5 109.9(5) . . ?
O10 Zn1 O7 103.5(5) . . ?
O10 Zn1 O8 115.0(5) . . ?
O5 Zn1 O8 104.5(6) . . ?
O7 Zn1 O5 114.1(5) . . ?
O7 Zn1 O8 110.2(6) . . ?
C00Q O4 Nd1 148.1(12) . . ?
Zn1 O10 Nd2 124.0(6) . . ?
C01G O10 Nd2 123.1(10) . . ?
C01G O10 Zn1 110.6(10) . . ?
C00U O12 Nd2 118.8(10) . . ?
C00U O12 C00Y 113.7(13) . . ?
C00Y O12 Nd2 112.4(10) . . ?
C00O O13 Nd2 141.2(11) . . ?
Zn1 O5 Nd1 125.5(5) . . ?
C00Z O5 Nd1 120.8(12) . . ?
C00Z O5 Zn1 113.6(12) . . ?
C00S O1 Nd1 122.5(11) . . ?
C00S O1 C00X 109.4(11) . . ?
C00X O1 Nd1 119.7(9) . . ?
C011 O11 Nd2 146.8(11) . . ?
C016 O3 Nd1 110.1(10) . . ?
C016 O3 C018 112.2(15) . . ?
C018 O3 Nd1 119.0(10) . . ?
C00L N2 Nd2 106.3(9) . . ?
C00R N2 Nd2 113.5(10) . . ?
C00R N2 C00L 112.2(13) . . ?
C00R N2 C01F 111.6(12) . . ?
C01F N2 Nd2 108.1(10) . . ?
C01F N2 C00L 104.6(12) . . ?
C010 O6 Nd1 150.3(13) . . ?
C01B O2 Nd1 139.3(11) . . ?
C014 N1 Nd1 112.9(12) . . ?
C014 N1 C01I 108.1(16) . . ?
C01E N1 Nd1 109.1(14) . . ?
C01E N1 C014 112.1(15) . . ?
C01E N1 C01I 108.0(16) . . ?
C01I N1 Nd1 106.4(10) . . ?
C01H O9 Nd2 151.3(13) . . ?
C00O C00I C00L 115.3(16) . . ?
C00P C00I C00L 121.4(16) . . ?
C00P C00I C00O 123.0(16) . . ?
C010 O7 Zn1 121.3(12) . . ?
C02A O14 Nd2 121.5(15) . . ?
C02F O14 Nd2 124.2(13) . . ?
C02F O14 C02A 105.3(19) . . ?
N2 C00L C00I 117.0(15) . . ?
C01H O8 Zn1 119.4(13) . . ?
C00Q C00N C013 122(2) . . ?
C00Q C00N C01M 119(2) . . ?
C01M C00N C013 119(2) . . ?
O13 C00O C00I 121.7(15) . . ?
O13 C00O C00V 121.5(16) . . ?
C00I C00O C00V 116.7(16) . . ?
C00I C00P C01C 120.4(18) . . ?
O4 C00Q C012 115(2) . . ?
C00N C00Q O4 123(2) . . ?
C00N C00Q C012 122(2) . . ?
N2 C00R C00U 113.4(15) . . ?
O1 C00S C01W 107.9(16) . . ?
O12 C00U C00R 105.9(14) . . ?
C00O C00V C01S 120.7(16) . . ?
C015 C00V C00O 118.8(17) . . ?
C015 C00V C01S 120.5(16) . . ?
C011 C00W C019 121.1(18) . . ?
C011 C00W C01T 117.9(19) . . ?
C01T C00W C019 120.9(16) . . ?
O1 C00X C01J 103.1(15) . . ?
O12 C00Y C01G 106.6(15) . . ?
O5 C00Z C016 108.6(15) . . ?
O6 C010 O7 125.9(17) . . ?
O6 C010 C01Z 117.5(19) . . ?
O7 C010 C01Z 116.5(18) . . ?
O11 C011 C00W 124.5(18) . . ?
O11 C011 C017 116.2(14) . . ?
C00W C011 C017 119.3(17) . . ?
C00Q C012 C01P 116(2) . . ?
C01I C012 C00Q 122(2) . . ?
C01I C012 C01P 122(2) . . ?
C01A C013 C00N 109.2(18) . . ?
C01A C013 C01D 110.8(19) . . ?
C01A C013 C024 110.4(18) . . ?
C01D C013 C00N 108.7(16) . . ?
C024 C013 C00N 112(2) . . ?
C024 C013 C01D 105.9(17) . . ?
C018 C014 N1 110.5(19) . . ?
C00V C015 C01C 121.8(17) . . ?
O3 C016 C00Z 108.7(18) . . ?
C011 C017 C01F 118.0(16) . . ?
C01N C017 C011 118.5(16) . . ?
C01N C017 C01F 123.2(18) . . ?
O3 C018 C014 106.2(17) . . ?
C00T C019 C01V 106.1(16) . . ?
C00W C019 C00T 110.9(16) . . ?
C00W C019 C01O 110.6(16) . . ?
C00W C019 C01V 115.0(17) . . ?
C01O C019 C00T 107.9(17) . . ?
C01O C019 C01V 105.9(16) . . ?
C00P C01C C015 119.2(18) . . ?
C00P C01C C01Q 121.9(18) . . ?
C015 C01C C01Q 118.9(17) . . ?
C01K C01E N1 118.1(19) . . ?
N2 C01F C017 116.6(15) . . ?
O10 C01G C00Y 110.7(15) . . ?
O9 C01H O8 130.0(19) . . ?
O9 C01H C02C 119(2) . . ?
O8 C01H C02C 110.9(19) . . ?
C012 C01I N1 121.0(18) . . ?
C01W C01J C00X 109.1(17) . . ?
C01Y C01M C00N 122(2) . . ?
C017 C01N C01X 123(2) . . ?
C01Y C01P C012 125(3) . . ?
C025 C01Q C01C 112.5(19) . . ?
C025 C01Q C02J 102(2) . . ?
C02J C01Q C01C 112.6(18) . . ?
C02S C01Q C01C 110(2) . . ?
C02S C01Q C025 106(2) . . ?
C02S C01Q C02J 113(2) . . ?
C01R C01S C00V 108.1(16) . . ?
C022 C01S C00V 108.6(18) . . ?
C022 C01S C01R 110.5(18) . . ?
C022 C01S C026 109.5(18) . . ?
C026 C01S C00V 109.8(16) . . ?
C026 C01S C01R 110.4(18) . . ?
C01X C01T C00W 124.3(18) . . ?
C01J C01W C00S 109.3(17) . . ?
C01N C01X C02D 121(2) . . ?
C01T C01X C01N 116.7(19) . . ?
C01T C01X C02D 122.4(18) . . ?
C01M C01Y C02B 112(2) . . ?
C01P C01Y C01M 117(3) . . ?
C01P C01Y C02B 131(2) . . ?
C029 C023 C02I 118(2) . . ?
C029 C023 C02N 117(2) . . ?
C029 C023 C02R 122(2) . . ?
C02I C023 C02N 102(2) . . ?
C02I C023 C02R 100(2) . . ?
C02R C023 C02N 93.4(19) . . ?
C020 C029 C023 120.7(13) . . ?
C020 C029 C01B 120.0 . . ?
C01B C029 C023 119.3(13) . . ?
C029 C020 C027 120.0 . . ?
C020 C027 C02G 121.6(18) . . ?
C028 C027 C020 120.0 . . ?
C028 C027 C02G 118.3(18) . . ?
C027 C028 C01K 120.0 . . ?
C028 C01K C01E 119.4(16) . . ?
C01B C01K C01E 120.0(16) . . ?
C01B C01K C028 120.0 . . ?
C029 C01B O2 121.1(13) . . ?
C01K C01B O2 118.6(13) . . ?
C01K C01B C029 120.0 . . ?
O14 C02A C02X 108(3) . . ?
C02Y C02B C01Y 112(2) . . ?
C02Y C02B C33 91.3(18) . . ?
C33 C02B C01Y 117(2) . . ?
C23 C02B C01Y 113(2) . . ?
C23 C02B C02Y 114(3) . . ?
C23 C02B C33 107(3) . . ?
C02M C02D C01X 112.0(19) . . ?
C02M C02D C02O 119(2) . . ?
C02M C02D C02U 104(2) . . ?
C02O C02D C01X 115(2) . . ?
C02O C02D C02U 97.3(16) . . ?
C02U C02D C01X 107.7(19) . . ?
O14 C02F C02Q 107(2) . . ?
C027 C02G C24 110(2) . . ?
C02T C02G C027 109(2) . . ?
C02T C02G C24 115(2) . . ?
C42 C02G C027 117(3) . . ?
C42 C02G C02T 103(2) . . ?
C42 C02G C24 102(3) . . ?
C02F C02Q C02X 102(3) . . ?
C02A C02X C02Q 105(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.748 0.000 1281.5 128.3 '3 C4 H8 O'
2 0.500 0.500 1.000 42.6 0.0 ?
3 0.429 0.547 0.555 13.9 0.6 ?
4 0.431 0.219 0.006 9.9 0.6 ?
5 0.443 0.595 0.220 10.1 0.0 ?
6 0.557 0.405 0.780 10.1 0.0 ?
7 0.571 0.453 0.445 13.9 0.4 ?
8 0.569 0.781 0.994 9.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT084                     
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report 
RESPONSE: Poor and weak data
 ;
_vrf_PLAT342
\"i1/4>
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03306 Ang. 
RESPONSE: Poor and weak data
;
_audit_creation_date             2020-12-04
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b180114d_0m
_database_code_depnum_ccdc_archive 'CCDC 1853073'
loop_
_audit_author_name
_audit_author_address
'ly Hua'
;Soochow University
China
;
_audit_update_record             
;
2018-07-03 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2018-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H134 N2 Nd2 O12 Zn, 4(C4 H8 O)'
_chemical_formula_sum            'C106 H166 N2 Nd2 O16 Zn'
_chemical_formula_weight         2078.25
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5910(8)
_cell_length_b                   19.2543(10)
_cell_length_c                   20.0408(10)
_cell_angle_alpha                96.615(2)
_cell_angle_beta                 97.694(2)
_cell_angle_gamma                111.723(2)
_cell_volume                     5449.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            314402
_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         27.560
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19015
_reflns_number_total             25095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         25095
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+8.2869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C105-C106 = C104-C105 = C103-C104 = C94-C92 = C93-C92 = C93-C91
 1.54 with sigma of 0.005
 O13-C91 = O13-C94 = O16-C106 = O16-C103
 1.46 with sigma of 0.005
 C100-C99 = C102-C101 = C101-C100
 1.54 with sigma of 0.005
 C16-C15 = C16A-C15 = C17-C15 = C17A-C15 = C18-C15 = C18A-C15
 1.54 with sigma of 0.005
 C98A-C97A = C96A-C97A = C95A-C96A = C96-C95 = C97-C96 = C97-C98
 1.54 with sigma of 0.005
 O14-C95 = O14-C98 = O14A-C98A = O14A-C95A = O15-C99 = O15-C102
 1.46 with sigma of 0.005
 C103-C105 = C94-C93 = C106-C104 = C91-C92 = C99-C101 = C102-C100
 2.52 with sigma of 0.005
 C16-C17 = C17-C18 = C18-C16 = C16A-C17A = C17A-C18A = C18A-C16A
 2.52 with sigma of 0.005
 C95-C97 = C98-C96 = C97A-C95A = C96A-C98A
 2.52 with sigma of 0.005
 C11-C16 \\sim C11-C17 \\sim C11-C18 \\sim C11-C16A \\sim C11-C17A \\sim
C11-C18A
 with sigma of 0.02
 O13-C92 \\sim O13-C93 \\sim O16-C105 \\sim O16-C104 \\sim O15-C100 \\sim
O14-C97 \\sim O14-C96 \\sim O14A-
 C97A \\sim O14A-C96A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(O13) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C94)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(H87C)=Sof(H87D)=Sof(H89C)=Sof(H89D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C88A)=Sof(H88C)=Sof(H88D)=Sof(C96A)=Sof(H96C)=
 Sof(H96D)=Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98C)=Sof(H98D)=
 Sof(C95A)=Sof(H95C)=Sof(H95D)=Sof(O14A)=1-FVAR(1)
 Sof(H87A)=Sof(H87B)=Sof(H89A)=Sof(H89B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(O14)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=
 Sof(H98B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C23(H23A,H23B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C46(H46A,H46B), C53(H53A,H53B), C68(H68A,H68B), C83(H83A,
 H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B),
 C87(H87C,H87D), C89(H89A,H89B), C89(H89C,H89D), C90(H90A,H90B), C88(H88A,H88B),
  C88A(H88C,H88D), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,
 H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B),
 C99(H99A,H99B), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,
 H10H), C104(H10I,H10J), C105(H10K,H10L), C106(H10M,H10N), C96A(H96C,H96D),
 C97A(H97C,H97D), C98A(H98C,H98D), C95A(H95C,H95D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C25(H25),
 C27(H27), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C59(H59),
  C70(H70), C72(H72)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.56560(2) 0.23766(2) 0.80074(2) 0.02629(5) Uani 1 1 d . . . . .
Nd2 Nd 0.75438(2) 0.52398(2) 0.62668(2) 0.02201(5) Uani 1 1 d . . . . .
Zn1 Zn 0.66268(3) 0.38090(2) 0.71491(2) 0.02927(8) Uani 1 1 d . . . . .
O1 O 0.61278(17) 0.37048(12) 0.79949(11) 0.0339(5) Uani 1 1 d . . . . .
O2 O 0.67725(17) 0.22488(13) 0.87307(13) 0.0400(6) Uani 1 1 d . . . . .
O3 O 0.41307(16) 0.19561(13) 0.75706(12) 0.0360(5) Uani 1 1 d . . . . .
O4 O 0.58015(17) 0.12999(13) 0.71910(12) 0.0355(5) Uani 1 1 d . . . . .
O5 O 0.63588(17) 0.27358(12) 0.70578(12) 0.0354(5) Uani 1 1 d . . . . .
O6 O 0.5200(2) 0.27944(16) 0.91226(13) 0.0470(6) Uani 1 1 d . . . . .
O7 O 0.78576(15) 0.43964(13) 0.69519(12) 0.0338(5) Uani 1 1 d . . . . .
O8 O 0.74338(16) 0.46219(13) 0.52303(11) 0.0332(5) Uani 1 1 d . . . . .
O9 O 0.80771(16) 0.63690(12) 0.69631(11) 0.0312(5) Uani 1 1 d . . . . .
O10 O 0.59850(15) 0.53978(12) 0.58574(11) 0.0289(5) Uani 1 1 d . . . . .
O11 O 0.61911(15) 0.44411(13) 0.66305(12) 0.0330(5) Uani 1 1 d . . . . .
O12 O 0.93147(16) 0.56609(14) 0.62675(13) 0.0382(6) Uani 1 1 d . . . . .
N1 N 0.4895(2) 0.09576(15) 0.83090(14) 0.0329(6) Uani 1 1 d . . . . .
N2 N 0.76151(17) 0.62406(14) 0.54061(13) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.8588(3) 0.4144(2) 0.70762(19) 0.0400(8) Uani 1 1 d . . . . .
H1A H 0.890101 0.418335 0.668675 0.048 Uiso 1 1 calc R . . . .
H1B H 0.832173 0.361179 0.711504 0.048 Uiso 1 1 calc R . . . .
C2 C 0.9310(2) 0.4582(2) 0.77155(19) 0.0367(8) Uani 1 1 d . . . . .
C3 C 0.9218(3) 0.5134(2) 0.8161(2) 0.0504(10) Uani 1 1 d . . . . .
H3 H 0.869769 0.525818 0.806647 0.061 Uiso 1 1 calc R . . . .
C4 C 0.9885(4) 0.5509(3) 0.8751(3) 0.0707(14) Uani 1 1 d . . . . .
H4 H 0.981213 0.588486 0.904564 0.085 Uiso 1 1 calc R . . . .
C8 C 0.8281(2) 0.70058(18) 0.57832(16) 0.0320(7) Uani 1 1 d . . . . .
H8A H 0.838232 0.735429 0.546092 0.038 Uiso 1 1 calc R . . . .
H8B H 0.887938 0.697468 0.594020 0.038 Uiso 1 1 calc R . . . .
C5 C 1.0651(3) 0.5329(3) 0.8902(3) 0.0712(14) Uani 1 1 d . . . . .
H5 H 1.109696 0.557884 0.929959 0.085 Uiso 1 1 calc R . . . .
C6 C 1.0757(3) 0.4783(3) 0.8468(2) 0.0594(12) Uani 1 1 d . . . . .
H6 H 1.127666 0.465916 0.857173 0.071 Uiso 1 1 calc R . . . .
C7 C 1.0102(3) 0.4410(2) 0.7873(2) 0.0476(10) Uani 1 1 d . . . . .
H7 H 1.018782 0.404235 0.757694 0.057 Uiso 1 1 calc R . . . .
C9 C 0.8002(2) 0.73462(18) 0.63869(17) 0.0312(7) Uani 1 1 d . . . . .
C10 C 0.7820(3) 0.80020(19) 0.63641(19) 0.0414(9) Uani 1 1 d . . . . .
H10 H 0.781220 0.819098 0.595771 0.050 Uiso 1 1 calc R . . . .
C11 C 0.7653(3) 0.8376(2) 0.6930(2) 0.0501(10) Uani 1 1 d D . . . .
C12 C 0.7704(3) 0.8082(2) 0.7531(2) 0.0447(9) Uani 1 1 d . . . . .
H12 H 0.761756 0.833885 0.792208 0.054 Uiso 1 1 calc R . . . .
C13 C 0.7875(2) 0.74286(19) 0.75854(18) 0.0343(7) Uani 1 1 d . . . . .
C14 C 0.7984(2) 0.70306(17) 0.69849(16) 0.0280(7) Uani 1 1 d . . . . .
C15 C 0.7441(3) 0.9091(2) 0.6897(2) 0.0762(16) Uani 1 1 d D . . . .
C19 C 0.7966(3) 0.7155(2) 0.82724(18) 0.0432(9) Uani 1 1 d . . . . .
C20 C 0.7886(4) 0.7691(3) 0.8864(2) 0.0749(16) Uani 1 1 d . . . . .
H20A H 0.836985 0.818737 0.890614 0.112 Uiso 1 1 calc GR . . . .
H20B H 0.795709 0.750062 0.928156 0.112 Uiso 1 1 calc GR . . . .
H20C H 0.728074 0.771980 0.877623 0.112 Uiso 1 1 calc GR . . . .
C21 C 0.7197(4) 0.6372(3) 0.8230(2) 0.0671(13) Uani 1 1 d . . . . .
H21A H 0.659228 0.639084 0.809652 0.101 Uiso 1 1 calc GR . . . .
H21B H 0.723719 0.622004 0.866885 0.101 Uiso 1 1 calc GR . . . .
H21C H 0.727706 0.601135 0.789725 0.101 Uiso 1 1 calc GR . . . .
C22 C 0.8937(3) 0.7126(3) 0.8442(2) 0.0614(12) Uani 1 1 d . . . . .
H22A H 0.900393 0.678043 0.808745 0.092 Uiso 1 1 calc GR . . . .
H22B H 0.900128 0.695487 0.887063 0.092 Uiso 1 1 calc GR . . . .
H22C H 0.941447 0.762373 0.847560 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.8051(2) 0.60517(19) 0.48300(16) 0.0316(7) Uani 1 1 d . . . . .
H23A H 0.864609 0.603463 0.502358 0.038 Uiso 1 1 calc R . . . .
H23B H 0.819086 0.646456 0.457294 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7488(2) 0.53207(18) 0.43353(16) 0.0286(7) Uani 1 1 d . . . . .
C25 C 0.7286(2) 0.5341(2) 0.36387(17) 0.0335(7) Uani 1 1 d . . . . .
H25 H 0.746137 0.580925 0.349651 0.040 Uiso 1 1 calc R . . . .
C26 C 0.6832(2) 0.4684(2) 0.31557(17) 0.0351(8) Uani 1 1 d . . . . .
C27 C 0.6591(2) 0.3997(2) 0.33959(17) 0.0370(8) Uani 1 1 d . . . . .
H27 H 0.628592 0.354944 0.307792 0.044 Uiso 1 1 calc R . . . .
C28 C 0.6778(2) 0.39418(19) 0.40833(17) 0.0335(7) Uani 1 1 d . . . . .
C29 C 0.7234(2) 0.46241(18) 0.45676(16) 0.0282(7) Uani 1 1 d . . . . .
C30 C 0.6614(3) 0.4685(2) 0.23822(17) 0.0408(8) Uani 1 1 d . . . . .
C31 C 0.6982(4) 0.5478(3) 0.2217(2) 0.0690(14) Uani 1 1 d . . . . .
H31A H 0.668461 0.577231 0.243668 0.104 Uiso 1 1 calc GR . . . .
H31B H 0.684538 0.545024 0.173059 0.104 Uiso 1 1 calc GR . . . .
H31C H 0.765032 0.571589 0.237840 0.104 Uiso 1 1 calc GR . . . .
C32 C 0.5545(3) 0.4316(3) 0.2117(2) 0.0616(13) Uani 1 1 d . . . . .
H32A H 0.529978 0.381349 0.222101 0.092 Uiso 1 1 calc GR . . . .
H32B H 0.541555 0.428934 0.163041 0.092 Uiso 1 1 calc GR . . . .
H32C H 0.525257 0.461691 0.233351 0.092 Uiso 1 1 calc GR . . . .
C33 C 0.7061(3) 0.4209(3) 0.2005(2) 0.0543(11) Uani 1 1 d . . . . .
H33A H 0.772182 0.440137 0.219080 0.081 Uiso 1 1 calc GR . . . .
H33B H 0.696912 0.423719 0.152694 0.081 Uiso 1 1 calc GR . . . .
H33C H 0.677028 0.368903 0.206001 0.081 Uiso 1 1 calc GR . . . .
C34 C 0.6533(3) 0.3166(2) 0.43100(19) 0.0424(9) Uani 1 1 d . . . . .
C35 C 0.7428(3) 0.3113(3) 0.4681(3) 0.0602(12) Uani 1 1 d . . . . .
H35A H 0.787066 0.317583 0.437992 0.090 Uiso 1 1 calc GR . . . .
H35B H 0.727239 0.262515 0.481598 0.090 Uiso 1 1 calc GR . . . .
H35C H 0.770165 0.350507 0.508002 0.090 Uiso 1 1 calc GR . . . .
C36 C 0.6105(4) 0.2506(2) 0.3699(3) 0.0765(16) Uani 1 1 d . . . . .
H36A H 0.553890 0.251777 0.345496 0.115 Uiso 1 1 calc GR . . . .
H36B H 0.596246 0.203276 0.386087 0.115 Uiso 1 1 calc GR . . . .
H36C H 0.654719 0.255359 0.339879 0.115 Uiso 1 1 calc GR . . . .
C37 C 0.5824(3) 0.3049(2) 0.4789(2) 0.0541(11) Uani 1 1 d . . . . .
H37A H 0.606657 0.346265 0.517025 0.081 Uiso 1 1 calc GR . . . .
H37B H 0.572068 0.258004 0.495149 0.081 Uiso 1 1 calc GR . . . .
H37C H 0.524032 0.303037 0.454463 0.081 Uiso 1 1 calc GR . . . .
C38 C 0.6687(2) 0.62405(19) 0.51327(17) 0.0315(7) Uani 1 1 d . . . . .
H38A H 0.640040 0.585725 0.472136 0.038 Uiso 1 1 calc R . . . .
H38B H 0.677580 0.673028 0.500604 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6029(2) 0.60866(18) 0.56311(17) 0.0311(7) Uani 1 1 d . . . . .
H39A H 0.625890 0.650342 0.601713 0.037 Uiso 1 1 calc R . . . .
H39B H 0.540864 0.603258 0.541133 0.037 Uiso 1 1 calc R . . . .
C40 C 0.5338(2) 0.5177(2) 0.63180(18) 0.0335(7) Uani 1 1 d . . . . .
H40A H 0.472518 0.515531 0.611649 0.040 Uiso 1 1 calc R . . . .
H40B H 0.556779 0.553634 0.674612 0.040 Uiso 1 1 calc R . . . .
C41 C 0.5276(2) 0.4407(2) 0.64352(18) 0.0344(7) Uani 1 1 d . . . . .
H41A H 0.491905 0.425509 0.679192 0.041 Uiso 1 1 calc R . . . .
H41B H 0.495918 0.403597 0.601929 0.041 Uiso 1 1 calc R . . . .
C42 C 0.9759(3) 0.5324(3) 0.5821(2) 0.0573(11) Uani 1 1 d . . . . .
H42A H 0.988677 0.559198 0.544138 0.069 Uiso 1 1 calc R . . . .
H42B H 0.935894 0.479521 0.564082 0.069 Uiso 1 1 calc R . . . .
C43 C 1.0651(3) 0.5388(3) 0.6247(3) 0.0752(15) Uani 1 1 d . . . . .
H43A H 1.114027 0.546280 0.597796 0.090 Uiso 1 1 calc R . . . .
H43B H 1.056149 0.493584 0.644631 0.090 Uiso 1 1 calc R . . . .
C44 C 1.0896(4) 0.6070(4) 0.6792(3) 0.096(2) Uani 1 1 d . . . . .
H44A H 1.108369 0.596242 0.723734 0.116 Uiso 1 1 calc R . . . .
H44B H 1.141219 0.649857 0.670391 0.116 Uiso 1 1 calc R . . . .
C45 C 1.0054(3) 0.6242(2) 0.6777(2) 0.0545(11) Uani 1 1 d . . . . .
H45A H 0.987380 0.623959 0.722209 0.065 Uiso 1 1 calc R . . . .
H45B H 1.017361 0.673938 0.665820 0.065 Uiso 1 1 calc R . . . .
C46 C 0.5821(3) 0.4250(2) 0.82838(18) 0.0365(8) Uani 1 1 d . . . . .
H46A H 0.517135 0.399781 0.832837 0.044 Uiso 1 1 calc R . . . .
H46B H 0.584266 0.460579 0.797415 0.044 Uiso 1 1 calc R . . . .
C47 C 0.6398(2) 0.46889(18) 0.89765(17) 0.0328(7) Uani 1 1 d . . . . .
C48 C 0.7316(3) 0.4767(2) 0.9171(2) 0.0438(9) Uani 1 1 d . . . . .
H48 H 0.757519 0.451606 0.888641 0.053 Uiso 1 1 calc R . . . .
C49 C 0.7854(3) 0.5215(3) 0.9787(2) 0.0625(12) Uani 1 1 d . . . . .
H49 H 0.847257 0.526422 0.991258 0.075 Uiso 1 1 calc R . . . .
C50 C 0.7483(4) 0.5589(3) 1.0214(2) 0.0682(14) Uani 1 1 d . . . . .
H50 H 0.784908 0.589543 1.062507 0.082 Uiso 1 1 calc R . . . .
C51 C 0.6572(4) 0.5506(3) 1.0030(2) 0.0627(13) Uani 1 1 d . . . . .
H51 H 0.631415 0.574980 1.032217 0.075 Uiso 1 1 calc R . . . .
C52 C 0.6028(3) 0.5062(2) 0.9415(2) 0.0469(9) Uani 1 1 d . . . . .
H52 H 0.540883 0.501463 0.929476 0.056 Uiso 1 1 calc R . . . .
C53 C 0.3886(2) 0.0789(2) 0.83458(18) 0.0385(8) Uani 1 1 d . . . . .
H53A H 0.386485 0.119385 0.867074 0.046 Uiso 1 1 calc R . . . .
H53B H 0.364151 0.032354 0.852765 0.046 Uiso 1 1 calc R . . . .
C54 C 0.3238(2) 0.0703(2) 0.76847(18) 0.0363(8) Uani 1 1 d . . . . .
C55 C 0.3386(2) 0.13114(19) 0.73282(18) 0.0337(7) Uani 1 1 d . . . . .
C56 C 0.2735(2) 0.1220(2) 0.67285(19) 0.0373(8) Uani 1 1 d . . . . .
C57 C 0.1963(3) 0.0528(2) 0.6525(2) 0.0439(9) Uani 1 1 d . . . . .
H57 H 0.152749 0.047123 0.613589 0.053 Uiso 1 1 calc R . . . .
C58 C 0.1804(3) -0.0085(2) 0.6869(2) 0.0485(10) Uani 1 1 d . . . . .
C59 C 0.2462(3) 0.0022(2) 0.7452(2) 0.0451(9) Uani 1 1 d . . . . .
H59 H 0.238203 -0.037448 0.769436 0.054 Uiso 1 1 calc R . . . .
C60 C 0.0949(3) -0.0841(3) 0.6640(3) 0.0720(15) Uani 1 1 d . . . . .
C61 C 0.0283(4) -0.0824(3) 0.6015(3) 0.102(2) Uani 1 1 d . . . . .
H61A H 0.002012 -0.045858 0.613460 0.153 Uiso 1 1 calc GR . . . .
H61B H -0.021476 -0.131797 0.586415 0.153 Uiso 1 1 calc GR . . . .
H61C H 0.062400 -0.068576 0.565362 0.153 Uiso 1 1 calc GR . . . .
C62 C 0.0407(4) -0.1017(4) 0.7220(3) 0.104(2) Uani 1 1 d . . . . .
H62A H 0.081164 -0.104902 0.761096 0.156 Uiso 1 1 calc GR . . . .
H62B H -0.012376 -0.149297 0.707496 0.156 Uiso 1 1 calc GR . . . .
H62C H 0.019236 -0.062079 0.734069 0.156 Uiso 1 1 calc GR . . . .
C63 C 0.1296(5) -0.1473(3) 0.6448(4) 0.118(3) Uani 1 1 d . . . . .
H63A H 0.164113 -0.135981 0.608483 0.177 Uiso 1 1 calc GR . . . .
H63B H 0.076648 -0.194952 0.629958 0.177 Uiso 1 1 calc GR . . . .
H63C H 0.169776 -0.150628 0.683981 0.177 Uiso 1 1 calc GR . . . .
C64 C 0.2879(3) 0.1867(2) 0.6314(2) 0.0443(9) Uani 1 1 d . . . . .
C65 C 0.2089(3) 0.1637(3) 0.5682(3) 0.0699(14) Uani 1 1 d . . . . .
H65A H 0.207926 0.120072 0.539098 0.105 Uiso 1 1 calc GR . . . .
H65B H 0.220048 0.205109 0.543485 0.105 Uiso 1 1 calc GR . . . .
H65C H 0.149549 0.151698 0.582545 0.105 Uiso 1 1 calc GR . . . .
C66 C 0.2897(3) 0.2577(2) 0.6750(3) 0.0608(12) Uani 1 1 d . . . . .
H66A H 0.230366 0.246614 0.689304 0.091 Uiso 1 1 calc GR . . . .
H66B H 0.300688 0.297635 0.648641 0.091 Uiso 1 1 calc GR . . . .
H66C H 0.339072 0.273440 0.714575 0.091 Uiso 1 1 calc GR . . . .
C67 C 0.3806(3) 0.2058(3) 0.6055(2) 0.0567(11) Uani 1 1 d . . . . .
H67A H 0.431869 0.221622 0.643698 0.085 Uiso 1 1 calc GR . . . .
H67B H 0.389039 0.246157 0.579704 0.085 Uiso 1 1 calc GR . . . .
H67C H 0.378894 0.161697 0.576685 0.085 Uiso 1 1 calc GR . . . .
C68 C 0.5360(3) 0.0974(2) 0.90191(18) 0.0402(8) Uani 1 1 d . . . . .
H68A H 0.501132 0.049729 0.915575 0.048 Uiso 1 1 calc R . . . .
H68B H 0.529719 0.137470 0.932350 0.048 Uiso 1 1 calc R . . . .
C69 C 0.6379(3) 0.1092(2) 0.91359(17) 0.0364(8) Uani 1 1 d . . . . .
C70 C 0.6656(3) 0.0553(2) 0.94081(18) 0.0412(9) Uani 1 1 d . . . . .
H70 H 0.619576 0.010462 0.946858 0.049 Uiso 1 1 calc R . . . .
C71 C 0.7588(3) 0.0666(2) 0.95897(19) 0.0425(9) Uani 1 1 d . . . . .
C72 C 0.8250(3) 0.1348(2) 0.94897(19) 0.0433(9) Uani 1 1 d . . . . .
H72 H 0.888315 0.143740 0.961460 0.052 Uiso 1 1 calc R . . . .
C73 C 0.8024(3) 0.1905(2) 0.92146(18) 0.0379(8) Uani 1 1 d . . . . .
C74 C 0.7060(3) 0.1766(2) 0.90235(16) 0.0344(8) Uani 1 1 d . . . . .
C75 C 0.7915(3) 0.0098(2) 0.9910(2) 0.0529(11) Uani 1 1 d . . . . .
C76 C 0.7110(4) -0.0667(3) 0.9850(4) 0.101(2) Uani 1 1 d . . . . .
H76A H 0.662962 -0.059978 1.007073 0.152 Uiso 1 1 calc GR . . . .
H76B H 0.733978 -0.100114 1.006648 0.152 Uiso 1 1 calc GR . . . .
H76C H 0.685380 -0.088421 0.937588 0.152 Uiso 1 1 calc GR . . . .
C77 C 0.8332(6) 0.0429(4) 1.0669(3) 0.104(2) Uani 1 1 d . . . . .
H77A H 0.886548 0.089806 1.071101 0.157 Uiso 1 1 calc GR . . . .
H77B H 0.852633 0.007519 1.088069 0.157 Uiso 1 1 calc GR . . . .
H77C H 0.786572 0.052177 1.089028 0.157 Uiso 1 1 calc GR . . . .
C78 C 0.8658(4) -0.0045(3) 0.9568(3) 0.0869(18) Uani 1 1 d . . . . .
H78A H 0.840753 -0.024228 0.909015 0.130 Uiso 1 1 calc GR . . . .
H78B H 0.884171 -0.040599 0.977641 0.130 Uiso 1 1 calc GR . . . .
H78C H 0.919632 0.042327 0.962174 0.130 Uiso 1 1 calc GR . . . .
C79 C 0.8786(3) 0.2634(2) 0.9097(2) 0.0469(9) Uani 1 1 d . . . . .
C80 C 0.8713(4) 0.2619(3) 0.8324(3) 0.0701(14) Uani 1 1 d . . . . .
H80A H 0.878606 0.217543 0.811423 0.105 Uiso 1 1 calc GR . . . .
H80B H 0.919897 0.306598 0.824370 0.105 Uiso 1 1 calc GR . . . .
H80C H 0.810936 0.260720 0.813070 0.105 Uiso 1 1 calc GR . . . .
C81 C 0.8674(3) 0.3334(2) 0.9439(3) 0.0708(14) Uani 1 1 d . . . . .
H81A H 0.807456 0.332966 0.924339 0.106 Uiso 1 1 calc GR . . . .
H81B H 0.916639 0.378303 0.936954 0.106 Uiso 1 1 calc GR . . . .
H81C H 0.870897 0.333166 0.992076 0.106 Uiso 1 1 calc GR . . . .
C82 C 0.9778(3) 0.2710(3) 0.9405(3) 0.0777(16) Uani 1 1 d . . . . .
H82A H 0.982713 0.271016 0.988771 0.117 Uiso 1 1 calc GR . . . .
H82B H 1.023131 0.317786 0.933002 0.117 Uiso 1 1 calc GR . . . .
H82C H 0.989575 0.229093 0.919086 0.117 Uiso 1 1 calc GR . . . .
C83 C 0.4970(3) 0.03696(19) 0.7807(2) 0.0413(9) Uani 1 1 d . . . . .
H83A H 0.441178 0.016904 0.744927 0.050 Uiso 1 1 calc R . . . .
H83B H 0.499092 -0.004477 0.803275 0.050 Uiso 1 1 calc R . . . .
C84 C 0.5824(3) 0.0660(2) 0.7487(2) 0.0420(9) Uani 1 1 d . . . . .
H84A H 0.639104 0.081255 0.783009 0.050 Uiso 1 1 calc R . . . .
H84B H 0.581690 0.026534 0.713579 0.050 Uiso 1 1 calc R . . . .
C85 C 0.6527(3) 0.1570(2) 0.68020(19) 0.0414(8) Uani 1 1 d . . . . .
H85A H 0.646496 0.117121 0.643352 0.050 Uiso 1 1 calc R . . . .
H85B H 0.714147 0.173492 0.709210 0.050 Uiso 1 1 calc R . . . .
C86 C 0.6410(3) 0.2225(2) 0.65188(18) 0.0408(8) Uani 1 1 d . . . . .
H86A H 0.694032 0.247806 0.630828 0.049 Uiso 1 1 calc R . . . .
H86B H 0.584077 0.204297 0.617290 0.049 Uiso 1 1 calc R . . . .
C87 C 0.5815(4) 0.3031(3) 0.9785(2) 0.0612(12) Uani 1 1 d . . . . .
H87A H 0.639224 0.345907 0.978240 0.073 Uiso 0.514(7) 1 calc R . P A 1
H87B H 0.597042 0.261845 0.992158 0.073 Uiso 0.514(7) 1 calc R . P A 1
H87C H 0.616057 0.357815 0.988378 0.073 Uiso 0.486(7) 1 calc R . P A 2
H87D H 0.625902 0.278666 0.980882 0.073 Uiso 0.486(7) 1 calc R . P A 2
C89 C 0.4256(5) 0.2791(4) 0.9928(3) 0.095(2) Uani 1 1 d . . . . .
H89A H 0.382861 0.300361 1.008592 0.114 Uiso 0.514(7) 1 calc R . P A 1
H89B H 0.406554 0.226931 0.999970 0.114 Uiso 0.514(7) 1 calc R . P A 1
H89C H 0.415441 0.322205 1.014788 0.114 Uiso 0.486(7) 1 calc R . P A 2
H89D H 0.372730 0.233120 0.994796 0.114 Uiso 0.486(7) 1 calc R . P A 2
C90 C 0.4322(3) 0.2852(3) 0.9199(2) 0.0640(12) Uani 1 1 d . . . . .
H90A H 0.379928 0.244472 0.889128 0.077 Uiso 1 1 calc R . . . .
H90B H 0.432271 0.333520 0.910399 0.077 Uiso 1 1 calc R . . . .
C16 C 0.6506(5) 0.8880(5) 0.6398(5) 0.074(3) Uani 0.514(7) 1 d D U P A 1
H16A H 0.652251 0.861017 0.596911 0.112 Uiso 0.514(7) 1 calc GR . P A 1
H16B H 0.641594 0.933463 0.632564 0.112 Uiso 0.514(7) 1 calc GR . P A 1
H16C H 0.599710 0.856390 0.658741 0.112 Uiso 0.514(7) 1 calc GR . P A 1
C17 C 0.8228(6) 0.9650(5) 0.6559(6) 0.109(5) Uani 0.514(7) 1 d D U P A 1
H17A H 0.817072 0.942255 0.609494 0.163 Uiso 0.514(7) 1 calc GR . P A 1
H17B H 0.883868 0.974294 0.681361 0.163 Uiso 0.514(7) 1 calc GR . P A 1
H17C H 0.814843 1.012189 0.656646 0.163 Uiso 0.514(7) 1 calc GR . P A 1
C18 C 0.7461(9) 0.9523(6) 0.7585(3) 0.117(6) Uani 0.514(7) 1 d D U P A 1
H18A H 0.691203 0.924448 0.775844 0.175 Uiso 0.514(7) 1 calc GR . P A 1
H18B H 0.746739 1.001383 0.753302 0.175 Uiso 0.514(7) 1 calc GR . P A 1
H18C H 0.801457 0.958238 0.790050 0.175 Uiso 0.514(7) 1 calc GR . P A 1
C88 C 0.5243(12) 0.3256(7) 1.0255(5) 0.091(5) Uani 0.514(7) 1 d . . P A 1
H88A H 0.538401 0.314605 1.070809 0.110 Uiso 0.514(7) 1 calc R . P A 1
H88B H 0.537042 0.379304 1.029483 0.110 Uiso 0.514(7) 1 calc R . P A 1
C16A C 0.7192(10) 0.9220(7) 0.6180(3) 0.149(8) Uani 0.486(7) 1 d D U P A 2
H16D H 0.772263 0.930725 0.595836 0.223 Uiso 0.486(7) 1 calc GR . P A 2
H16E H 0.702779 0.965462 0.619999 0.223 Uiso 0.486(7) 1 calc GR . P A 2
H16F H 0.666824 0.878005 0.592557 0.223 Uiso 0.486(7) 1 calc GR . P A 2
C17A C 0.8253(7) 0.9777(4) 0.7346(6) 0.100(5) Uani 0.486(7) 1 d D U P A 2
H17D H 0.842593 0.964642 0.777770 0.150 Uiso 0.486(7) 1 calc GR . P A 2
H17E H 0.805901 1.019372 0.742147 0.150 Uiso 0.486(7) 1 calc GR . P A 2
H17F H 0.878308 0.992144 0.712159 0.150 Uiso 0.486(7) 1 calc GR . P A 2
C18A C 0.6562(7) 0.8936(6) 0.7254(7) 0.129(7) Uani 0.486(7) 1 d D U P A 2
H18D H 0.672837 0.888441 0.771891 0.194 Uiso 0.486(7) 1 calc GR . P A 2
H18E H 0.605608 0.847682 0.701227 0.194 Uiso 0.486(7) 1 calc GR . P A 2
H18F H 0.636592 0.935354 0.724794 0.194 Uiso 0.486(7) 1 calc GR . P A 2
C88A C 0.5132(11) 0.2772(9) 1.0287(6) 0.080(4) Uani 0.486(7) 1 d . . P A 2
H88C H 0.504262 0.226357 1.036321 0.096 Uiso 0.486(7) 1 calc R . P A 2
H88D H 0.536152 0.311795 1.072257 0.096 Uiso 0.486(7) 1 calc R . P A 2
O13 O 0.6491(5) 0.0521(4) 0.5226(3) 0.162(2) Uani 1 1 d D U . . .
C91 C 0.6109(8) 0.0991(4) 0.4877(3) 0.158(4) Uani 1 1 d D U . . .
H91A H 0.658630 0.149346 0.489710 0.190 Uiso 1 1 calc R . . . .
H91B H 0.558777 0.103787 0.506550 0.190 Uiso 1 1 calc R . . . .
C92 C 0.6121(6) -0.0116(4) 0.4115(3) 0.121(3) Uani 1 1 d D U . . .
H92A H 0.648796 -0.009674 0.375837 0.145 Uiso 1 1 calc R . . . .
H92B H 0.558631 -0.059999 0.401420 0.145 Uiso 1 1 calc R . . . .
C93 C 0.5782(7) 0.0536(4) 0.4145(3) 0.148(3) Uani 1 1 d D U . . .
H93A H 0.510179 0.033626 0.402159 0.177 Uiso 1 1 calc R . . . .
H93B H 0.604243 0.086197 0.382593 0.177 Uiso 1 1 calc R . . . .
C94 C 0.6727(7) -0.0029(5) 0.4815(3) 0.152(3) Uani 1 1 d D U . . .
H94A H 0.655141 -0.050557 0.498295 0.183 Uiso 1 1 calc R . . . .
H94B H 0.739148 0.016418 0.479746 0.183 Uiso 1 1 calc R . . . .
O14 O 0.9418(12) 0.2770(10) 0.5636(8) 0.205(7) Uani 0.514(7) 1 d D U P A 1
C95 C 0.8709(11) 0.2047(11) 0.5707(11) 0.192(10) Uani 0.514(7) 1 d D U P A 1
H95A H 0.849169 0.167440 0.528796 0.231 Uiso 0.514(7) 1 calc R . P A 1
H95B H 0.817692 0.210487 0.587175 0.231 Uiso 0.514(7) 1 calc R . P A 1
C96 C 0.9351(18) 0.1869(8) 0.6257(14) 0.191(11) Uani 0.514(7) 1 d D U P A 1
H96A H 0.958678 0.151336 0.604748 0.230 Uiso 0.514(7) 1 calc R . P A 1
H96B H 0.899882 0.164003 0.659454 0.230 Uiso 0.514(7) 1 calc R . P A 1
C97 C 1.0179(13) 0.2619(10) 0.6605(9) 0.172(8) Uani 0.514(7) 1 d D U P A 1
H97A H 1.014428 0.273941 0.708162 0.206 Uiso 0.514(7) 1 calc R . P A 1
H97B H 1.077186 0.256647 0.658738 0.206 Uiso 0.514(7) 1 calc R . P A 1
C98 C 1.0124(12) 0.3259(7) 0.6226(9) 0.154(7) Uani 0.514(7) 1 d D U P A 1
H98A H 0.990684 0.359765 0.648439 0.185 Uiso 0.514(7) 1 calc R . P A 1
H98B H 1.071661 0.354882 0.610100 0.185 Uiso 0.514(7) 1 calc R . P A 1
O15 O 0.1854(6) 0.2334(5) 0.8686(6) 0.260(5) Uani 1 1 d D U . . .
C99 C 0.1258(9) 0.2346(5) 0.8069(6) 0.205(5) Uani 1 1 d D U . . .
H99A H 0.162046 0.258936 0.774234 0.246 Uiso 1 1 calc R . . . .
H99B H 0.083043 0.258717 0.816694 0.246 Uiso 1 1 calc R . . . .
C100 C 0.0744(8) 0.1485(6) 0.7828(4) 0.193(5) Uani 1 1 d D U . . .
H10A H 0.103182 0.131172 0.747986 0.232 Uiso 1 1 calc R . . . .
H10B H 0.009033 0.136059 0.763327 0.232 Uiso 1 1 calc R . . . .
C101 C 0.0809(8) 0.1091(5) 0.8448(6) 0.210(5) Uani 1 1 d D U . . .
H10C H 0.096161 0.065404 0.832463 0.252 Uiso 1 1 calc R . . . .
H10D H 0.021220 0.091798 0.860103 0.252 Uiso 1 1 calc R . . . .
C102 C 0.1587(9) 0.1675(7) 0.9022(5) 0.215(6) Uani 1 1 d D U . . .
H10E H 0.134665 0.176480 0.943138 0.258 Uiso 1 1 calc R . . . .
H10F H 0.210710 0.152091 0.913636 0.258 Uiso 1 1 calc R . . . .
O16 O 0.7211(9) 0.2197(7) 1.0997(5) 0.283(5) Uani 1 1 d D U . . .
C103 C 0.6282(8) 0.1664(9) 1.1074(7) 0.259(7) Uani 1 1 d D U . . .
H10G H 0.609600 0.116097 1.080565 0.310 Uiso 1 1 calc R . . . .
H10H H 0.579164 0.185470 1.097816 0.310 Uiso 1 1 calc R . . . .
C104 C 0.6587(9) 0.1697(9) 1.1836(7) 0.275(8) Uani 1 1 d D U . . .
H10I H 0.637409 0.118558 1.193625 0.330 Uiso 1 1 calc R . . . .
H10J H 0.630052 0.197719 1.209678 0.330 Uiso 1 1 calc R . . . .
C105 C 0.7658(9) 0.2083(9) 1.2048(6) 0.264(7) Uani 1 1 d D U . . .
H10K H 0.782143 0.248818 1.243682 0.316 Uiso 1 1 calc R . . . .
H10L H 0.790348 0.171593 1.218826 0.316 Uiso 1 1 calc R . . . .
C106 C 0.8109(7) 0.2409(8) 1.1464(7) 0.232(6) Uani 1 1 d D U . . .
H10M H 0.846443 0.295359 1.157575 0.279 Uiso 1 1 calc R . . . .
H10N H 0.849496 0.215570 1.129913 0.279 Uiso 1 1 calc R . . . .
C96A C 0.8875(17) 0.1843(12) 0.6393(12) 0.24(2) Uani 0.486(7) 1 d D . P A 2
H96C H 0.819945 0.158680 0.624043 0.285 Uiso 0.486(7) 1 calc R . P A 2
H96D H 0.904404 0.172371 0.683592 0.285 Uiso 0.486(7) 1 calc R . P A 2
C97A C 0.9390(18) 0.1577(8) 0.5869(14) 0.228(18) Uani 0.486(7) 1 d D . P A 2
H97C H 0.981500 0.137693 0.609473 0.274 Uiso 0.486(7) 1 calc R . P A 2
H97D H 0.893711 0.117953 0.550896 0.274 Uiso 0.486(7) 1 calc R . P A 2
C98A C 0.9946(15) 0.2272(11) 0.5564(10) 0.170(10) Uani 0.486(7) 1 d D . P A 2
H98C H 1.055634 0.228541 0.549714 0.204 Uiso 0.486(7) 1 calc R . P A 2
H98D H 0.959510 0.231107 0.514253 0.204 Uiso 0.486(7) 1 calc R . P A 2
C95A C 0.9176(19) 0.2708(12) 0.6446(14) 0.212(14) Uani 0.486(7) 1 d D . P A 2
H95C H 0.871225 0.284001 0.617652 0.255 Uiso 0.486(7) 1 calc R . P A 2
H95D H 0.932633 0.297147 0.691521 0.255 Uiso 0.486(7) 1 calc R . P A 2
O14A O 1.0011(14) 0.2834(9) 0.6144(11) 0.294(14) Uiso 0.486(7) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Zn1 3.3995(4) . ?
Nd1 O1 2.389(2) . ?
Nd1 O2 2.217(2) . ?
Nd1 O3 2.221(2) . ?
Nd1 O4 2.587(2) . ?
Nd1 O5 2.367(2) . ?
Nd1 O6 2.566(2) . ?
Nd1 N1 2.722(3) . ?
Nd2 Zn1 3.4122(4) . ?
Nd2 O7 2.384(2) . ?
Nd2 O8 2.223(2) . ?
Nd2 O9 2.240(2) . ?
Nd2 O10 2.597(2) . ?
Nd2 O11 2.369(2) . ?
Nd2 O12 2.573(2) . ?
Nd2 N2 2.713(2) . ?
Zn1 O1 1.958(2) . ?
Zn1 O5 1.932(2) . ?
Zn1 O7 1.954(2) . ?
Zn1 O11 1.933(2) . ?
O1 C46 1.404(4) . ?
O2 C74 1.331(4) . ?
O3 C55 1.329(4) . ?
O4 C84 1.437(4) . ?
O4 C85 1.432(4) . ?
O5 C86 1.406(4) . ?
O6 C87 1.444(5) . ?
O6 C90 1.440(5) . ?
O7 C1 1.399(4) . ?
O8 C29 1.324(4) . ?
O9 C14 1.331(4) . ?
O10 C39 1.431(4) . ?
O10 C40 1.440(4) . ?
O11 C41 1.403(4) . ?
O12 C42 1.438(5) . ?
O12 C45 1.446(4) . ?
N1 C53 1.497(4) . ?
N1 C68 1.500(4) . ?
N1 C83 1.475(5) . ?
N2 C8 1.490(4) . ?
N2 C23 1.491(4) . ?
N2 C38 1.477(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.511(5) . ?
C2 C3 1.370(6) . ?
C2 C7 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.501(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(6) . ?
C7 H7 0.9300 . ?
C9 C10 1.396(5) . ?
C9 C14 1.404(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 C12 1.395(6) . ?
C11 C15 1.537(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(5) . ?
C13 C14 1.415(5) . ?
C13 C19 1.537(5) . ?
C15 C16 1.539(4) . ?
C15 C17 1.591(4) . ?
C15 C18 1.517(4) . ?
C15 C16A 1.510(4) . ?
C15 C17A 1.530(4) . ?
C15 C18A 1.578(4) . ?
C19 C20 1.529(5) . ?
C19 C21 1.524(6) . ?
C19 C22 1.530(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.505(4) . ?
C24 C25 1.398(4) . ?
C24 C29 1.404(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(5) . ?
C26 C27 1.395(5) . ?
C26 C30 1.542(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(5) . ?
C28 C29 1.416(5) . ?
C28 C34 1.537(5) . ?
C30 C31 1.515(6) . ?
C30 C32 1.538(6) . ?
C30 C33 1.533(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.536(6) . ?
C34 C36 1.535(6) . ?
C34 C37 1.530(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.502(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.497(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.486(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.500(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.466(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.511(5) . ?
C47 C48 1.379(5) . ?
C47 C52 1.386(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.373(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.361(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(6) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(5) . ?
C54 C55 1.405(5) . ?
C54 C59 1.391(5) . ?
C55 C56 1.414(5) . ?
C56 C57 1.396(5) . ?
C56 C64 1.540(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.395(5) . ?
C58 C59 1.388(5) . ?
C58 C60 1.535(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.528(7) . ?
C60 C62 1.524(8) . ?
C60 C63 1.536(9) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.539(5) . ?
C64 C66 1.524(6) . ?
C64 C67 1.531(6) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.501(5) . ?
C69 C70 1.399(5) . ?
C69 C74 1.406(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.378(5) . ?
C71 C72 1.394(5) . ?
C71 C75 1.535(5) . ?
C72 H72 0.9300 . ?
C72 C73 1.394(5) . ?
C73 C74 1.414(5) . ?
C73 C79 1.534(5) . ?
C75 C76 1.520(7) . ?
C75 C77 1.531(7) . ?
C75 C78 1.514(7) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.533(6) . ?
C79 C81 1.522(6) . ?
C79 C82 1.532(6) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.502(5) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.500(5) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C87 H87D 0.9700 . ?
C87 C88 1.513(14) . ?
C87 C88A 1.550(13) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C89 H89D 0.9700 . ?
C89 C90 1.493(7) . ?
C89 C88 1.475(17) . ?
C89 C88A 1.471(15) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C88A H88C 0.9700 . ?
C88A H88D 0.9700 . ?
O13 C91 1.448(4) . ?
O13 C94 1.451(4) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C93 1.533(4) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.529(4) . ?
C92 C94 1.537(4) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
O14 C95 1.459(5) . ?
O14 C98 1.457(5) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.544(5) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.544(5) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.543(5) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
O15 C99 1.452(5) . ?
O15 C102 1.455(5) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.534(5) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C100 C101 1.539(4) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C102 1.542(5) . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
O16 C103 1.473(5) . ?
O16 C106 1.463(5) . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C103 C104 1.524(5) . ?
C104 H10I 0.9700 . ?
C104 H10J 0.9700 . ?
C104 C105 1.529(5) . ?
C105 H10K 0.9700 . ?
C105 H10L 0.9700 . ?
C105 C106 1.524(5) . ?
C106 H10M 0.9700 . ?
C106 H10N 0.9700 . ?
C96A H96C 0.9700 . ?
C96A H96D 0.9700 . ?
C96A C97A 1.553(5) . ?
C96A C95A 1.541(5) . ?
C97A H97C 0.9700 . ?
C97A H97D 0.9700 . ?
C97A C98A 1.545(5) . ?
C98A H98C 0.9700 . ?
C98A H98D 0.9700 . ?
C98A O14A 1.459(5) . ?
C95A H95C 0.9700 . ?
C95A H95D 0.9700 . ?
C95A O14A 1.460(5) . ?

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 Zn1 34.23(5) . . ?
O1 Nd1 O4 131.63(7) . . ?
O1 Nd1 O6 80.10(8) . . ?
O1 Nd1 N1 164.16(8) . . ?
O2 Nd1 Zn1 110.01(6) . . ?
O2 Nd1 O1 106.79(8) . . ?
O2 Nd1 O3 146.99(9) . . ?
O2 Nd1 O4 84.73(9) . . ?
O2 Nd1 O5 104.41(9) . . ?
O2 Nd1 O6 82.24(9) . . ?
O2 Nd1 N1 73.67(8) . . ?
O3 Nd1 Zn1 103.00(6) . . ?
O3 Nd1 O1 100.78(8) . . ?
O3 Nd1 O4 90.41(8) . . ?
O3 Nd1 O5 102.62(9) . . ?
O3 Nd1 O6 85.01(9) . . ?
O3 Nd1 N1 74.86(8) . . ?
O4 Nd1 Zn1 97.43(5) . . ?
O4 Nd1 N1 64.11(8) . . ?
O5 Nd1 Zn1 33.44(5) . . ?
O5 Nd1 O1 67.64(8) . . ?
O5 Nd1 O4 63.99(7) . . ?
O5 Nd1 O6 147.67(8) . . ?
O5 Nd1 N1 128.01(8) . . ?
O6 Nd1 Zn1 114.33(6) . . ?
O6 Nd1 O4 148.14(8) . . ?
O6 Nd1 N1 84.32(9) . . ?
N1 Nd1 Zn1 161.16(6) . . ?
O7 Nd2 Zn1 33.86(5) . . ?
O7 Nd2 O10 130.57(7) . . ?
O7 Nd2 O12 81.44(8) . . ?
O7 Nd2 N2 165.46(8) . . ?
O8 Nd2 Zn1 103.17(6) . . ?
O8 Nd2 O7 100.05(8) . . ?
O8 Nd2 O9 146.41(8) . . ?
O8 Nd2 O10 90.26(8) . . ?
O8 Nd2 O11 103.02(8) . . ?
O8 Nd2 O12 82.09(8) . . ?
O8 Nd2 N2 74.04(8) . . ?
O9 Nd2 Zn1 110.22(6) . . ?
O9 Nd2 O7 105.52(8) . . ?
O9 Nd2 O10 89.41(8) . . ?
O9 Nd2 O11 106.78(8) . . ?
O9 Nd2 O12 80.59(8) . . ?
O9 Nd2 N2 75.84(8) . . ?
O10 Nd2 Zn1 96.71(5) . . ?
O10 Nd2 N2 63.48(7) . . ?
O11 Nd2 Zn1 33.26(5) . . ?
O11 Nd2 O7 67.11(7) . . ?
O11 Nd2 O10 63.47(7) . . ?
O11 Nd2 O12 148.55(8) . . ?
O11 Nd2 N2 126.83(7) . . ?
O12 Nd2 Zn1 115.30(6) . . ?
O12 Nd2 O10 147.98(7) . . ?
O12 Nd2 N2 84.55(8) . . ?
N2 Nd2 Zn1 159.68(5) . . ?
Nd1 Zn1 Nd2 178.507(13) . . ?
O1 Zn1 Nd1 43.35(6) . . ?
O1 Zn1 Nd2 136.54(7) . . ?
O5 Zn1 Nd1 42.47(7) . . ?
O5 Zn1 Nd2 137.68(7) . . ?
O5 Zn1 O1 85.78(9) . . ?
O5 Zn1 O7 112.91(10) . . ?
O5 Zn1 O11 135.61(10) . . ?
O7 Zn1 Nd1 138.60(6) . . ?
O7 Zn1 Nd2 42.84(6) . . ?
O7 Zn1 O1 133.39(10) . . ?
O11 Zn1 Nd1 136.33(7) . . ?
O11 Zn1 Nd2 42.24(6) . . ?
O11 Zn1 O1 111.59(10) . . ?
O11 Zn1 O7 85.06(9) . . ?
Zn1 O1 Nd1 102.42(9) . . ?
C46 O1 Nd1 132.3(2) . . ?
C46 O1 Zn1 120.3(2) . . ?
C74 O2 Nd1 146.0(2) . . ?
C55 O3 Nd1 140.8(2) . . ?
C84 O4 Nd1 115.9(2) . . ?
C85 O4 Nd1 113.20(19) . . ?
C85 O4 C84 112.5(3) . . ?
Zn1 O5 Nd1 104.08(9) . . ?
C86 O5 Nd1 124.6(2) . . ?
C86 O5 Zn1 130.7(2) . . ?
C87 O6 Nd1 124.3(3) . . ?
C90 O6 Nd1 127.0(2) . . ?
C90 O6 C87 108.8(3) . . ?
Zn1 O7 Nd2 103.30(9) . . ?
C1 O7 Nd2 135.0(2) . . ?
C1 O7 Zn1 119.6(2) . . ?
C29 O8 Nd2 143.7(2) . . ?
C14 O9 Nd2 138.74(19) . . ?
C39 O10 Nd2 118.89(17) . . ?
C39 O10 C40 112.2(2) . . ?
C40 O10 Nd2 112.20(17) . . ?
Zn1 O11 Nd2 104.50(9) . . ?
C41 O11 Nd2 125.41(18) . . ?
C41 O11 Zn1 129.79(19) . . ?
C42 O12 Nd2 127.6(2) . . ?
C42 O12 C45 107.2(3) . . ?
C45 O12 Nd2 124.9(2) . . ?
C53 N1 Nd1 107.86(19) . . ?
C53 N1 C68 105.4(3) . . ?
C68 N1 Nd1 108.2(2) . . ?
C83 N1 Nd1 112.9(2) . . ?
C83 N1 C53 110.6(3) . . ?
C83 N1 C68 111.6(3) . . ?
C8 N2 Nd2 107.33(17) . . ?
C8 N2 C23 106.1(2) . . ?
C23 N2 Nd2 108.07(18) . . ?
C38 N2 Nd2 113.71(18) . . ?
C38 N2 C8 111.6(2) . . ?
C38 N2 C23 109.7(2) . . ?
O7 C1 H1A 108.8 . . ?
O7 C1 H1B 108.8 . . ?
O7 C1 C2 113.8(3) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C3 C2 C1 123.0(3) . . ?
C3 C2 C7 117.9(4) . . ?
C7 C2 C1 119.1(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
N2 C8 H8A 108.0 . . ?
N2 C8 H8B 108.0 . . ?
N2 C8 C9 117.3(3) . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 C14 120.6(3) . . ?
C14 C9 C8 119.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 116.8(3) . . ?
C10 C11 C15 121.2(4) . . ?
C12 C11 C15 122.0(4) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 C11 124.3(4) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 C14 117.5(3) . . ?
C12 C13 C19 121.6(3) . . ?
C14 C13 C19 120.9(3) . . ?
O9 C14 C9 118.3(3) . . ?
O9 C14 C13 122.7(3) . . ?
C9 C14 C13 118.9(3) . . ?
C11 C15 C16 109.3(4) . . ?
C11 C15 C17 107.2(4) . . ?
C11 C15 C18A 103.4(4) . . ?
C16 C15 C17 105.6(4) . . ?
C18 C15 C11 114.8(4) . . ?
C18 C15 C16 112.0(4) . . ?
C18 C15 C17 107.4(4) . . ?
C16A C15 C11 114.3(5) . . ?
C16A C15 C17A 113.0(4) . . ?
C16A C15 C18A 109.2(4) . . ?
C17A C15 C11 109.3(4) . . ?
C17A C15 C18A 107.0(4) . . ?
C20 C19 C13 112.6(3) . . ?
C20 C19 C22 107.2(4) . . ?
C21 C19 C13 110.2(3) . . ?
C21 C19 C20 107.8(4) . . ?
C21 C19 C22 110.3(4) . . ?
C22 C19 C13 108.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 108.0 . . ?
N2 C23 H23B 108.0 . . ?
N2 C23 C24 117.1(3) . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 C29 120.7(3) . . ?
C29 C24 C23 120.0(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C27 116.8(3) . . ?
C25 C26 C30 123.0(3) . . ?
C27 C26 C30 120.1(3) . . ?
C26 C27 H27 118.0 . . ?
C28 C27 C26 124.1(3) . . ?
C28 C27 H27 118.0 . . ?
C27 C28 C29 117.9(3) . . ?
C27 C28 C34 121.4(3) . . ?
C29 C28 C34 120.6(3) . . ?
O8 C29 C24 119.3(3) . . ?
O8 C29 C28 121.8(3) . . ?
C24 C29 C28 118.9(3) . . ?
C31 C30 C26 112.4(3) . . ?
C31 C30 C32 108.4(4) . . ?
C31 C30 C33 109.2(4) . . ?
C32 C30 C26 109.8(3) . . ?
C33 C30 C26 108.9(3) . . ?
C33 C30 C32 108.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C28 109.9(3) . . ?
C36 C34 C28 112.0(3) . . ?
C36 C34 C35 107.0(4) . . ?
C37 C34 C28 111.1(3) . . ?
C37 C34 C35 109.1(3) . . ?
C37 C34 C36 107.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 108.9 . . ?
N2 C38 H38B 108.9 . . ?
N2 C38 C39 113.3(3) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
O10 C39 C38 107.4(3) . . ?
O10 C39 H39A 110.2 . . ?
O10 C39 H39B 110.2 . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
O10 C40 H40A 110.6 . . ?
O10 C40 H40B 110.6 . . ?
O10 C40 C41 105.8(3) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
O11 C41 C40 108.5(3) . . ?
O11 C41 H41A 110.0 . . ?
O11 C41 H41B 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O12 C42 H42A 110.5 . . ?
O12 C42 H42B 110.5 . . ?
O12 C42 C43 105.9(4) . . ?
H42A C42 H42B 108.7 . . ?
C43 C42 H42A 110.5 . . ?
C43 C42 H42B 110.5 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
C42 C43 C44 104.0(4) . . ?
H43A C43 H43B 109.0 . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
C43 C44 H44A 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.5 . . ?
C45 C44 C43 107.1(4) . . ?
C45 C44 H44A 110.3 . . ?
C45 C44 H44B 110.3 . . ?
O12 C45 C44 107.1(4) . . ?
O12 C45 H45A 110.3 . . ?
O12 C45 H45B 110.3 . . ?
C44 C45 H45A 110.3 . . ?
C44 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
O1 C46 H46A 108.8 . . ?
O1 C46 H46B 108.8 . . ?
O1 C46 C47 113.8(3) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C48 C47 C46 121.3(3) . . ?
C48 C47 C52 118.4(4) . . ?
C52 C47 C46 120.1(3) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(4) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.5(4) . . ?
C51 C52 H52 119.8 . . ?
N1 C53 H53A 108.1 . . ?
N1 C53 H53B 108.1 . . ?
N1 C53 C54 116.6(3) . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 H53A 108.1 . . ?
C54 C53 H53B 108.1 . . ?
C55 C54 C53 120.7(3) . . ?
C59 C54 C53 118.7(3) . . ?
C59 C54 C55 120.5(3) . . ?
O3 C55 C54 118.8(3) . . ?
O3 C55 C56 122.3(3) . . ?
C54 C55 C56 119.0(3) . . ?
C55 C56 C64 120.7(3) . . ?
C57 C56 C55 118.0(3) . . ?
C57 C56 C64 121.3(3) . . ?
C56 C57 H57 118.0 . . ?
C58 C57 C56 124.0(4) . . ?
C58 C57 H57 118.0 . . ?
C57 C58 C60 123.3(4) . . ?
C59 C58 C57 116.5(3) . . ?
C59 C58 C60 120.2(4) . . ?
C54 C59 H59 119.0 . . ?
C58 C59 C54 122.1(3) . . ?
C58 C59 H59 119.0 . . ?
C58 C60 C63 108.7(5) . . ?
C61 C60 C58 111.9(4) . . ?
C61 C60 C63 108.2(5) . . ?
C62 C60 C58 109.9(4) . . ?
C62 C60 C61 108.6(5) . . ?
C62 C60 C63 109.6(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C56 111.6(3) . . ?
C66 C64 C56 110.9(3) . . ?
C66 C64 C65 108.0(4) . . ?
C66 C64 C67 109.2(4) . . ?
C67 C64 C56 110.0(3) . . ?
C67 C64 C65 107.1(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N1 C68 H68A 107.9 . . ?
N1 C68 H68B 107.9 . . ?
N1 C68 C69 117.8(3) . . ?
H68A C68 H68B 107.2 . . ?
C69 C68 H68A 107.9 . . ?
C69 C68 H68B 107.9 . . ?
C70 C69 C68 119.5(3) . . ?
C70 C69 C74 120.0(3) . . ?
C74 C69 C68 120.2(3) . . ?
C69 C70 H70 118.9 . . ?
C71 C70 C69 122.2(4) . . ?
C71 C70 H70 118.9 . . ?
C70 C71 C72 116.7(3) . . ?
C70 C71 C75 123.4(4) . . ?
C72 C71 C75 119.9(4) . . ?
C71 C72 H72 117.9 . . ?
C73 C72 C71 124.2(4) . . ?
C73 C72 H72 117.9 . . ?
C72 C73 C74 117.7(3) . . ?
C72 C73 C79 121.7(3) . . ?
C74 C73 C79 120.6(3) . . ?
O2 C74 C69 118.5(3) . . ?
O2 C74 C73 122.3(3) . . ?
C69 C74 C73 119.2(3) . . ?
C76 C75 C71 112.0(4) . . ?
C76 C75 C77 108.9(5) . . ?
C77 C75 C71 108.3(4) . . ?
C78 C75 C71 111.6(4) . . ?
C78 C75 C76 107.1(5) . . ?
C78 C75 C77 108.9(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C73 108.7(3) . . ?
C81 C79 C73 110.8(4) . . ?
C81 C79 C80 110.3(4) . . ?
C81 C79 C82 106.1(4) . . ?
C82 C79 C73 112.1(3) . . ?
C82 C79 C80 108.8(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N1 C83 H83A 108.9 . . ?
N1 C83 H83B 108.9 . . ?
N1 C83 C84 113.2(3) . . ?
H83A C83 H83B 107.8 . . ?
C84 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
O4 C84 C83 107.7(3) . . ?
O4 C84 H84A 110.2 . . ?
O4 C84 H84B 110.2 . . ?
C83 C84 H84A 110.2 . . ?
C83 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
O4 C85 H85A 110.4 . . ?
O4 C85 H85B 110.4 . . ?
O4 C85 C86 106.7(3) . . ?
H85A C85 H85B 108.6 . . ?
C86 C85 H85A 110.4 . . ?
C86 C85 H85B 110.4 . . ?
O5 C86 C85 108.6(3) . . ?
O5 C86 H86A 110.0 . . ?
O5 C86 H86B 110.0 . . ?
C85 C86 H86A 110.0 . . ?
C85 C86 H86B 110.0 . . ?
H86A C86 H86B 108.4 . . ?
O6 C87 H87A 111.0 . . ?
O6 C87 H87B 111.0 . . ?
O6 C87 H87C 111.0 . . ?
O6 C87 H87D 111.0 . . ?
O6 C87 C88 103.6(7) . . ?
O6 C87 C88A 103.6(6) . . ?
H87A C87 H87B 109.0 . . ?
H87C C87 H87D 109.0 . . ?
C88 C87 H87A 111.0 . . ?
C88 C87 H87B 111.0 . . ?
C88A C87 H87C 111.0 . . ?
C88A C87 H87D 111.0 . . ?
H89A C89 H89B 109.6 . . ?
H89C C89 H89D 108.2 . . ?
C90 C89 H89A 111.9 . . ?
C90 C89 H89B 111.9 . . ?
C90 C89 H89C 109.8 . . ?
C90 C89 H89D 109.8 . . ?
C88 C89 H89A 111.9 . . ?
C88 C89 H89B 111.9 . . ?
C88 C89 C90 99.5(6) . . ?
C88A C89 H89C 109.8 . . ?
C88A C89 H89D 109.8 . . ?
C88A C89 C90 109.4(6) . . ?
O6 C90 C89 104.8(4) . . ?
O6 C90 H90A 110.8 . . ?
O6 C90 H90B 110.8 . . ?
C89 C90 H90A 110.8 . . ?
C89 C90 H90B 110.8 . . ?
H90A C90 H90B 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C87 C88 H88A 110.8 . . ?
C87 C88 H88B 110.8 . . ?
C89 C88 C87 104.6(7) . . ?
C89 C88 H88A 110.8 . . ?
C89 C88 H88B 110.8 . . ?
H88A C88 H88B 108.9 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C87 C88A H88C 111.2 . . ?
C87 C88A H88D 111.2 . . ?
C89 C88A C87 103.0(8) . . ?
C89 C88A H88C 111.2 . . ?
C89 C88A H88D 111.2 . . ?
H88C C88A H88D 109.1 . . ?
C91 O13 C94 118.0(5) . . ?
O13 C91 H91A 111.5 . . ?
O13 C91 H91B 111.5 . . ?
O13 C91 C93 101.3(4) . . ?
H91A C91 H91B 109.3 . . ?
C93 C91 H91A 111.5 . . ?
C93 C91 H91B 111.5 . . ?
H92A C92 H92B 108.4 . . ?
C93 C92 H92A 110.1 . . ?
C93 C92 H92B 110.1 . . ?
C93 C92 C94 107.9(3) . . ?
C94 C92 H92A 110.1 . . ?
C94 C92 H92B 110.1 . . ?
C91 C93 H93A 110.0 . . ?
C91 C93 H93B 110.0 . . ?
C92 C93 C91 108.2(3) . . ?
C92 C93 H93A 110.0 . . ?
C92 C93 H93B 110.0 . . ?
H93A C93 H93B 108.4 . . ?
O13 C94 C92 100.8(4) . . ?
O13 C94 H94A 111.6 . . ?
O13 C94 H94B 111.6 . . ?
C92 C94 H94A 111.6 . . ?
C92 C94 H94B 111.6 . . ?
H94A C94 H94B 109.4 . . ?
C98 O14 C95 120.4(9) . . ?
O14 C95 H95A 112.6 . . ?
O14 C95 H95B 112.6 . . ?
O14 C95 C96 95.8(7) . . ?
H95A C95 H95B 110.1 . . ?
C96 C95 H95A 112.6 . . ?
C96 C95 H95B 112.6 . . ?
C95 C96 H96A 110.0 . . ?
C95 C96 H96B 110.0 . . ?
C95 C96 C97 108.5(4) . . ?
H96A C96 H96B 108.4 . . ?
C97 C96 H96A 110.0 . . ?
C97 C96 H96B 110.0 . . ?
C96 C97 H97A 110.0 . . ?
C96 C97 H97B 110.0 . . ?
H97A C97 H97B 108.3 . . ?
C98 C97 C96 108.6(4) . . ?
C98 C97 H97A 110.0 . . ?
C98 C97 H97B 110.0 . . ?
O14 C98 C97 96.8(6) . . ?
O14 C98 H98A 112.4 . . ?
O14 C98 H98B 112.4 . . ?
C97 C98 H98A 112.4 . . ?
C97 C98 H98B 112.4 . . ?
H98A C98 H98B 110.0 . . ?
C99 O15 C102 120.6(7) . . ?
O15 C99 H99A 112.2 . . ?
O15 C99 H99B 112.2 . . ?
O15 C99 C100 98.0(6) . . ?
H99A C99 H99B 109.8 . . ?
C100 C99 H99A 112.2 . . ?
C100 C99 H99B 112.2 . . ?
C99 C100 H10A 110.0 . . ?
C99 C100 H10B 110.0 . . ?
C99 C100 C101 108.6(4) . . ?
H10A C100 H10B 108.4 . . ?
C101 C100 H10A 110.0 . . ?
C101 C100 H10B 110.0 . . ?
C100 C101 H10C 110.2 . . ?
C100 C101 H10D 110.2 . . ?
C100 C101 C102 107.6(4) . . ?
H10C C101 H10D 108.5 . . ?
C102 C101 H10C 110.2 . . ?
C102 C101 H10D 110.2 . . ?
O15 C102 C101 99.7(5) . . ?
O15 C102 H10E 111.8 . . ?
O15 C102 H10F 111.8 . . ?
C101 C102 H10E 111.8 . . ?
C101 C102 H10F 111.8 . . ?
H10E C102 H10F 109.6 . . ?
C106 O16 C103 127.0(7) . . ?
O16 C103 H10G 112.9 . . ?
O16 C103 H10H 112.9 . . ?
O16 C103 C104 94.1(5) . . ?
H10G C103 H10H 110.3 . . ?
C104 C103 H10G 112.9 . . ?
C104 C103 H10H 112.9 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 C105 110.6(4) . . ?
H10I C104 H10J 108.1 . . ?
C105 C104 H10I 109.5 . . ?
C105 C104 H10J 109.5 . . ?
C104 C105 H10K 109.3 . . ?
C104 C105 H10L 109.3 . . ?
H10K C105 H10L 108.0 . . ?
C106 C105 C104 111.4(4) . . ?
C106 C105 H10K 109.3 . . ?
C106 C105 H10L 109.3 . . ?
O16 C106 C105 94.3(5) . . ?
O16 C106 H10M 112.9 . . ?
O16 C106 H10N 112.9 . . ?
C105 C106 H10M 112.9 . . ?
C105 C106 H10N 112.9 . . ?
H10M C106 H10N 110.3 . . ?
H96C C96A H96D 108.5 . . ?
C97A C96A H96C 110.1 . . ?
C97A C96A H96D 110.1 . . ?
C95A C96A H96C 110.1 . . ?
C95A C96A H96D 110.1 . . ?
C95A C96A C97A 107.8(4) . . ?
C96A C97A H97C 110.2 . . ?
C96A C97A H97D 110.2 . . ?
H97C C97A H97D 108.5 . . ?
C98A C97A C96A 107.7(4) . . ?
C98A C97A H97C 110.2 . . ?
C98A C97A H97D 110.2 . . ?
C97A C98A H98C 112.7 . . ?
C97A C98A H98D 112.7 . . ?
H98C C98A H98D 110.2 . . ?
O14A C98A C97A 95.1(8) . . ?
O14A C98A H98C 112.7 . . ?
O14A C98A H98D 112.7 . . ?
C96A C95A H95C 112.5 . . ?
C96A C95A H95D 112.5 . . ?
H95C C95A H95D 110.1 . . ?
O14A C95A C96A 96.1(7) . . ?
O14A C95A H95C 112.5 . . ?
O14A C95A H95D 112.5 . . ?
C98A O14A C95A 117.7(10) . . ?

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 C46 C47 94.3(3) . . . . ?
Nd1 O2 C74 C69 -30.3(6) . . . . ?
Nd1 O2 C74 C73 148.8(3) . . . . ?
Nd1 O3 C55 C54 44.0(5) . . . . ?
Nd1 O3 C55 C56 -136.6(3) . . . . ?
Nd1 O4 C84 C83 54.3(3) . . . . ?
Nd1 O4 C85 C86 -47.0(3) . . . . ?
Nd1 O5 C86 C85 -34.2(4) . . . . ?
Nd1 O6 C87 C88 177.0(5) . . . . ?
Nd1 O6 C87 C88A -148.1(7) . . . . ?
Nd1 O6 C90 C89 156.8(4) . . . . ?
Nd1 N1 C53 C54 67.4(3) . . . . ?
Nd1 N1 C68 C69 -68.0(3) . . . . ?
Nd1 N1 C83 C84 30.6(4) . . . . ?
Nd2 O7 C1 C2 96.2(4) . . . . ?
Nd2 O8 C29 C24 35.4(5) . . . . ?
Nd2 O8 C29 C28 -145.2(3) . . . . ?
Nd2 O9 C14 C9 -43.3(5) . . . . ?
Nd2 O9 C14 C13 137.1(3) . . . . ?
Nd2 O10 C39 C38 48.8(3) . . . . ?
Nd2 O10 C40 C41 -50.2(3) . . . . ?
Nd2 O11 C41 C40 -31.5(4) . . . . ?
Nd2 O12 C42 C43 -144.1(3) . . . . ?
Nd2 O12 C45 C44 153.8(4) . . . . ?
Nd2 N2 C8 C9 -66.0(3) . . . . ?
Nd2 N2 C23 C24 69.0(3) . . . . ?
Nd2 N2 C38 C39 33.8(3) . . . . ?
Zn1 O1 C46 C47 -115.3(3) . . . . ?
Zn1 O5 C86 C85 156.6(2) . . . . ?
Zn1 O7 C1 C2 -103.6(3) . . . . ?
Zn1 O11 C41 C40 155.9(2) . . . . ?
O1 C46 C47 C48 24.3(5) . . . . ?
O1 C46 C47 C52 -159.7(3) . . . . ?
O3 C55 C56 C57 -178.4(3) . . . . ?
O3 C55 C56 C64 1.7(5) . . . . ?
O4 C85 C86 O5 51.1(4) . . . . ?
O6 C87 C88 C89 27.6(9) . . . . ?
O6 C87 C88A C89 -28.1(11) . . . . ?
O7 C1 C2 C3 5.0(5) . . . . ?
O7 C1 C2 C7 -176.5(3) . . . . ?
O10 C40 C41 O11 51.6(3) . . . . ?
O12 C42 C43 C44 -27.0(6) . . . . ?
N1 C53 C54 C55 -62.1(5) . . . . ?
N1 C53 C54 C59 121.2(4) . . . . ?
N1 C68 C69 C70 -123.1(4) . . . . ?
N1 C68 C69 C74 61.9(5) . . . . ?
N1 C83 C84 O4 -55.4(4) . . . . ?
N2 C8 C9 C10 -114.3(3) . . . . ?
N2 C8 C9 C14 69.7(4) . . . . ?
N2 C23 C24 C25 123.4(3) . . . . ?
N2 C23 C24 C29 -61.3(4) . . . . ?
N2 C38 C39 O10 -53.1(3) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C1 C2 C7 C6 -177.7(4) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C2 C7 C6 0.8(6) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C8 N2 C23 C24 -176.2(3) . . . . ?
C8 N2 C38 C39 -87.8(3) . . . . ?
C8 C9 C10 C11 -173.5(3) . . . . ?
C8 C9 C14 O9 -10.0(4) . . . . ?
C8 C9 C14 C13 169.5(3) . . . . ?
C5 C6 C7 C2 -1.0(7) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
C9 C10 C11 C15 -179.2(4) . . . . ?
C10 C9 C14 O9 174.1(3) . . . . ?
C10 C9 C14 C13 -6.4(5) . . . . ?
C10 C11 C12 C13 -2.5(6) . . . . ?
C10 C11 C15 C16 64.5(6) . . . . ?
C10 C11 C15 C17 -49.5(6) . . . . ?
C10 C11 C15 C18 -168.7(6) . . . . ?
C10 C11 C15 C16A 14.7(8) . . . . ?
C10 C11 C15 C17A -113.0(6) . . . . ?
C10 C11 C15 C18A 133.3(6) . . . . ?
C11 C12 C13 C14 -1.4(6) . . . . ?
C11 C12 C13 C19 177.2(4) . . . . ?
C12 C11 C15 C16 -116.7(6) . . . . ?
C12 C11 C15 C17 129.3(6) . . . . ?
C12 C11 C15 C18 10.1(7) . . . . ?
C12 C11 C15 C16A -166.5(7) . . . . ?
C12 C11 C15 C17A 65.8(7) . . . . ?
C12 C11 C15 C18A -47.9(7) . . . . ?
C12 C13 C14 O9 -174.7(3) . . . . ?
C12 C13 C14 C9 5.8(5) . . . . ?
C12 C13 C19 C20 -2.2(6) . . . . ?
C12 C13 C19 C21 118.2(4) . . . . ?
C12 C13 C19 C22 -120.8(4) . . . . ?
C14 C9 C10 C11 2.4(5) . . . . ?
C14 C13 C19 C20 176.4(4) . . . . ?
C14 C13 C19 C21 -63.2(5) . . . . ?
C14 C13 C19 C22 57.8(4) . . . . ?
C15 C11 C12 C13 178.7(4) . . . . ?
C19 C13 C14 O9 6.7(5) . . . . ?
C19 C13 C14 C9 -172.8(3) . . . . ?
C23 N2 C8 C9 178.7(3) . . . . ?
C23 N2 C38 C39 155.0(3) . . . . ?
C23 C24 C25 C26 175.2(3) . . . . ?
C23 C24 C29 O8 4.9(4) . . . . ?
C23 C24 C29 C28 -174.5(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C24 C25 C26 C30 -178.8(3) . . . . ?
C25 C24 C29 O8 -179.9(3) . . . . ?
C25 C24 C29 C28 0.7(5) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C25 C26 C30 C31 2.0(5) . . . . ?
C25 C26 C30 C32 -118.8(4) . . . . ?
C25 C26 C30 C33 123.1(4) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C26 C27 C28 C34 -177.1(3) . . . . ?
C27 C26 C30 C31 -176.4(4) . . . . ?
C27 C26 C30 C32 62.8(4) . . . . ?
C27 C26 C30 C33 -55.3(5) . . . . ?
C27 C28 C29 O8 179.7(3) . . . . ?
C27 C28 C29 C24 -0.9(5) . . . . ?
C27 C28 C34 C35 120.4(4) . . . . ?
C27 C28 C34 C36 1.6(5) . . . . ?
C27 C28 C34 C37 -118.8(4) . . . . ?
C29 C24 C25 C26 0.0(5) . . . . ?
C29 C28 C34 C35 -57.2(4) . . . . ?
C29 C28 C34 C36 -176.0(4) . . . . ?
C29 C28 C34 C37 63.6(4) . . . . ?
C30 C26 C27 C28 178.6(3) . . . . ?
C34 C28 C29 O8 -2.6(5) . . . . ?
C34 C28 C29 C24 176.8(3) . . . . ?
C38 N2 C8 C9 59.2(4) . . . . ?
C38 N2 C23 C24 -55.5(4) . . . . ?
C39 O10 C40 C41 172.9(3) . . . . ?
C40 O10 C39 C38 -177.5(3) . . . . ?
C42 O12 C45 C44 -20.3(5) . . . . ?
C42 C43 C44 C45 14.6(7) . . . . ?
C43 C44 C45 O12 3.0(7) . . . . ?
C45 O12 C42 C43 29.8(5) . . . . ?
C46 C47 C48 C49 175.4(4) . . . . ?
C46 C47 C52 C51 -175.7(4) . . . . ?
C47 C48 C49 C50 0.1(7) . . . . ?
C48 C47 C52 C51 0.4(6) . . . . ?
C48 C49 C50 C51 0.9(8) . . . . ?
C49 C50 C51 C52 -1.2(8) . . . . ?
C50 C51 C52 C47 0.6(7) . . . . ?
C52 C47 C48 C49 -0.7(6) . . . . ?
C53 N1 C68 C69 176.9(3) . . . . ?
C53 N1 C83 C84 151.6(3) . . . . ?
C53 C54 C55 O3 2.6(5) . . . . ?
C53 C54 C55 C56 -176.8(3) . . . . ?
C53 C54 C59 C58 176.2(4) . . . . ?
C54 C55 C56 C57 1.0(5) . . . . ?
C54 C55 C56 C64 -178.9(3) . . . . ?
C55 C54 C59 C58 -0.5(6) . . . . ?
C55 C56 C57 C58 -1.3(6) . . . . ?
C55 C56 C64 C65 179.6(4) . . . . ?
C55 C56 C64 C66 -60.0(5) . . . . ?
C55 C56 C64 C67 61.0(5) . . . . ?
C56 C57 C58 C59 0.7(7) . . . . ?
C56 C57 C58 C60 179.7(4) . . . . ?
C57 C56 C64 C65 -0.3(6) . . . . ?
C57 C56 C64 C66 120.2(4) . . . . ?
C57 C56 C64 C67 -118.9(4) . . . . ?
C57 C58 C59 C54 0.3(6) . . . . ?
C57 C58 C60 C61 -2.5(8) . . . . ?
C57 C58 C60 C62 -123.3(5) . . . . ?
C57 C58 C60 C63 116.9(5) . . . . ?
C59 C54 C55 O3 179.3(3) . . . . ?
C59 C54 C55 C56 -0.1(6) . . . . ?
C59 C58 C60 C61 176.5(5) . . . . ?
C59 C58 C60 C62 55.8(7) . . . . ?
C59 C58 C60 C63 -64.1(6) . . . . ?
C60 C58 C59 C54 -178.8(4) . . . . ?
C64 C56 C57 C58 178.5(4) . . . . ?
C68 N1 C53 C54 -177.2(3) . . . . ?
C68 N1 C83 C84 -91.5(4) . . . . ?
C68 C69 C70 C71 -173.4(4) . . . . ?
C68 C69 C74 O2 -8.5(5) . . . . ?
C68 C69 C74 C73 172.4(3) . . . . ?
C69 C70 C71 C72 0.1(6) . . . . ?
C69 C70 C71 C75 178.0(4) . . . . ?
C70 C69 C74 O2 176.5(3) . . . . ?
C70 C69 C74 C73 -2.6(5) . . . . ?
C70 C71 C72 C73 -0.8(6) . . . . ?
C70 C71 C75 C76 13.3(6) . . . . ?
C70 C71 C75 C77 -106.8(5) . . . . ?
C70 C71 C75 C78 133.4(5) . . . . ?
C71 C72 C73 C74 -0.2(6) . . . . ?
C71 C72 C73 C79 -178.0(4) . . . . ?
C72 C71 C75 C76 -168.8(5) . . . . ?
C72 C71 C75 C77 71.1(6) . . . . ?
C72 C71 C75 C78 -48.7(6) . . . . ?
C72 C73 C74 O2 -177.2(3) . . . . ?
C72 C73 C74 C69 1.9(5) . . . . ?
C72 C73 C79 C80 112.3(4) . . . . ?
C72 C73 C79 C81 -126.3(4) . . . . ?
C72 C73 C79 C82 -8.1(6) . . . . ?
C74 C69 C70 C71 1.6(6) . . . . ?
C74 C73 C79 C80 -65.5(5) . . . . ?
C74 C73 C79 C81 55.9(5) . . . . ?
C74 C73 C79 C82 174.2(4) . . . . ?
C75 C71 C72 C73 -178.8(4) . . . . ?
C79 C73 C74 O2 0.7(5) . . . . ?
C79 C73 C74 C69 179.7(3) . . . . ?
C83 N1 C53 C54 -56.4(4) . . . . ?
C83 N1 C68 C69 56.8(4) . . . . ?
C84 O4 C85 C86 179.2(3) . . . . ?
C85 O4 C84 C83 -173.3(3) . . . . ?
C87 O6 C90 C89 -24.7(5) . . . . ?
C90 O6 C87 C88 -1.6(7) . . . . ?
C90 O6 C87 C88A 33.3(8) . . . . ?
C90 C89 C88 C87 -41.4(9) . . . . ?
C90 C89 C88A C87 13.9(12) . . . . ?
C88 C89 C90 O6 40.5(8) . . . . ?
C88A C89 C90 O6 5.4(10) . . . . ?
O13 C91 C93 C92 -7.1(11) . . . . ?
C91 O13 C94 C92 -21.1(12) . . . . ?
C93 C92 C94 O13 14.0(10) . . . . ?
C94 O13 C91 C93 18.5(12) . . . . ?
C94 C92 C93 C91 -4.5(12) . . . . ?
O14 C95 C96 C97 21(3) . . . . ?
C95 O14 C98 C97 31(2) . . . . ?
C95 C96 C97 C98 -6(3) . . . . ?
C96 C97 C98 O14 -12(3) . . . . ?
C98 O14 C95 C96 -34(3) . . . . ?
O15 C99 C100 C101 21.8(13) . . . . ?
C99 O15 C102 C101 14.5(17) . . . . ?
C99 C100 C101 C102 -15.8(15) . . . . ?
C100 C101 C102 O15 2.0(15) . . . . ?
C102 O15 C99 C100 -23.6(15) . . . . ?
O16 C103 C104 C105 -12.5(18) . . . . ?
C103 O16 C106 C105 -15(2) . . . . ?
C103 C104 C105 C106 7(2) . . . . ?
C104 C105 C106 O16 3.0(19) . . . . ?
C106 O16 C103 C104 18(2) . . . . ?
C96A C97A C98A O14A 24(2) . . . . ?
C96A C95A O14A C98A 40(3) . . . . ?
C97A C96A C95A O14A -18(3) . . . . ?
C97A C98A O14A C95A -42(2) . . . . ?
C95A C96A C97A C98A -4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b190916b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1976683'
loop_
_audit_author_name
_audit_author_address
YK
;Soochow University
China
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H126 N2 O14 Sm2 Zn'
_chemical_formula_sum            'C80 H126 N2 O14 Sm2 Zn'
_chemical_formula_weight         1705.89
_chemical_melting_point          ?
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.005(3)
_cell_length_b                   17.245(3)
_cell_length_c                   17.816(3)
_cell_angle_alpha                108.783(4)
_cell_angle_beta                 93.579(4)
_cell_angle_gamma                90.473(4)
_cell_volume                     4934.5(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.44
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1569 before and 0.1088 after correction.
The Ratio of minimum to maximum transmission is 0.6477.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4829
_diffrn_reflns_av_R_equivalents  0.2291
_diffrn_reflns_av_unetI/netI     0.2845
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67549
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7779
_reflns_number_total             18455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         18455
_refine_ls_number_restraints     1926
_refine_ls_R_factor_all          0.2220
_refine_ls_R_factor_gt           0.1063
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1718P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.3316
_refine_special_details          ?
_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
 C23-C12
 2.2 with sigma of 0.02
 C02I-C34
 2.2 with sigma of 0.02
 C02L-C40
 2.2 with sigma of 0.02
 C02B-C5
 2.2 with sigma of 0.02
 C01F-C02G
 1.55 with sigma of 0.02
 C024-C022
 1.4 with sigma of 0.02
 C022-C01O
 1.35 with sigma of 0.02
 C01O-C02E
 1.5 with sigma of 0.02
 C01K-C024
 1.35 with sigma of 0.02
 H5c-H02n
 2.45 with sigma of 0.02
 H11-Hr
 2.45 with sigma of 0.02
 C40-C021
 1.55 with sigma of 0.02
 C021-C02C
 1.55 with sigma of 0.02
 Hg-O4
 2.45 with sigma of 0.02
 H5c-H02o
 2.45 with sigma of 0.02
 H12b-H23b
 2.45 with sigma of 0.02
 H40c-Hs
 2.45 with sigma of 0.02
 H022-H02n
 2.45 with sigma of 0.02
 C02E-C02B
 1.55 with sigma of 0.02
 H12a-H23b
 2.45 with sigma of 0.02
 H40b-Hs
 2.45 with sigma of 0.02
 H5b-H02o
 2.45 with sigma of 0.02
 H12a-H23c
 2.45 with sigma of 0.02
 H40c-H02
 2.45 with sigma of 0.02
3. Restrained planarity
 C022, C01O, C11, C01F, C01K, C024
 with sigma of 0.1
4. Rigid bond restraints
 O14, C00Z
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C027
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C01X
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C00H \\sim C00K \\sim C00L \\sim C00M \\sim C00O \\sim C00P \\sim C00Q \\sim
C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim
C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim
C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim
C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim
C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim C01P \\sim
C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim C01W \\sim
C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim
C024 \\sim C025 \\sim C026 \\sim C027 \\sim C02A \\sim C02B \\sim C02C \\sim
C02D \\sim C02E \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim C02L \\sim
C02Q \\sim C11 \\sim C7 \\sim C8 \\sim C12 \\sim C23 \\sim C10 \\sim C40 \\sim
C34: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C00H \\sim C00K \\sim C00L \\sim C00M \\sim C00O \\sim C00P \\sim C00Q \\sim
C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim
C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim
C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim
C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim
C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim C01P \\sim
C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim C01W \\sim
C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim
C024 \\sim C025 \\sim C026 \\sim C027 \\sim C02A \\sim C02B \\sim C02C \\sim
C02D \\sim C02E \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim C02L \\sim
C02Q \\sim C11 \\sim C7 \\sim C8 \\sim C12 \\sim C23 \\sim C10 \\sim C40 \\sim
C34 \\sim C5: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
O14 \\sim O5 \\sim O2 \\sim O10 \\sim O3 \\sim O13 \\sim O11 \\sim O9 \\sim O1
\\sim O4 \\sim O7 \\sim O6 \\sim O8 \\sim O12: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
C00H \\sim C00K \\sim C00L \\sim C00M \\sim C00O \\sim C00P \\sim C00Q \\sim
C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim
C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim
C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim
C01C \\sim C01D \\sim C01E \\sim C01G \\sim C01H \\sim C01I \\sim C01J \\sim
C01K \\sim C01F \\sim C11 \\sim C01O \\sim C022 \\sim C024 \\sim C01L \\sim
C01M \\sim C01N \\sim C01P \\sim C01Q \\sim C01R \\sim C01S \\sim C01T \\sim
C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim
C021 \\sim C023 \\sim C025 \\sim C026 \\sim C027 \\sim C02A \\sim C02B \\sim
C02C \\sim C02D \\sim C02E \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim
C02L \\sim C02Q \\sim C7 \\sim C8 \\sim C12 \\sim C23 \\sim C10 \\sim C40 \\sim
C34 \\sim C5: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(N2) \\sim Ueq: with sigma of 0.2 and sigma for terminal atoms of 0.4
Uanis(O1) \\sim Ueq, Uanis(C027) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C02H)
\\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
6.a Secondary CH2 refined with riding coordinates:
 C00K(H00a,H00b), C00L(H00c,H00d), C00O(H00h,H00i), C00R(H00j,H00k), C00S(H00l,
 H00m), C00W(H00n,H00o), C00Y(H00p,H00q), C015(H01a,H01b), C019(H01f,H01g),
 C01C(H01k,H01l), C01D(H01m,H01n), C01E(H01o,H01p), C01G(H01q,H01r), C01I(H01t,
 H01u), C01S(H0aa,Hc), C01X(H4aa,Hj), C020(H02a,H02b), C027(H02i,H02j),
 C02H(H02w,H02x), C10(H10a,H10b)
6.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C018(H018), C01H(H01s), C01J(H01v), C11(H11), C022(H022),
 C01L(H01w), C01N(H01z)
6.c Fitted hexagon refined as free rotating group:
 C01K(C01F,C11,C01O,C022,C024)
6.d Idealised Me refined as rotating group:
 C00M(H00e,H00f,H00g), C017(H01c,H01d,H01e), C01B(H01h,H01i,H01j), C01M(H01x,
 H01y,H), C01Q(H01,Ha,Hb), C01U(H1aa,Hd,He), C01V(H2aa,Hf,Hg), C01W(H3aa,Hh,Hi),
  C01Y(H5aa,Hk,Hl), C01Z(H6aa,Hm,Hn), C025(H02c,H02d,H02e), C026(H02f,H02g,
 H02h), C02A(H02k,H02l,H02m), C02B(H02n,H02o,H02p), C02C(H02q,H02r,H02s),
 C02D(H02t,H02u,H02v), C02I(H02y,Ho,Hp), C02J(H02z,Hq,Hr), C02L(H02,Hs,Ht),
 C02Q(H7aa,Hu,Hv), C8(H8a,H8b,H8c), C12(H12a,H12b,H12c), C23(H23a,H23b,H23c),
 C40(H40a,H40b,H40c), C34(H34a,H34b,H34c), C5(H5a,H5b,H5c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.20240(5) 0.41514(5) 0.69418(4) 0.0403(3) Uani 1 1 d . . . . .
Sm2 Sm 0.45821(5) 0.18278(4) 0.39111(4) 0.0434(3) Uani 1 1 d . . . . .
Zn1 Zn 0.29386(10) 0.30724(12) 0.50001(10) 0.0479(5) Uani 1 1 d . . . . .
O14 O 0.5644(6) 0.2012(6) 0.4690(6) 0.052(2) Uani 1 1 d . U . . .
O5 O 0.3059(6) 0.3714(6) 0.6114(5) 0.0482(19) Uani 1 1 d . U . . .
O2 O 0.1645(6) 0.5249(6) 0.6690(6) 0.050(2) Uani 1 1 d . U . . .
O10 O 0.3596(6) 0.2123(6) 0.4809(6) 0.0507(19) Uani 1 1 d . U . . .
O3 O 0.3364(6) 0.4834(6) 0.7533(6) 0.050(2) Uani 1 1 d . U . . .
O13 O 0.5459(6) 0.2246(6) 0.2998(5) 0.047(2) Uani 1 1 d . U . . .
O11 O 0.4251(7) 0.0655(6) 0.4410(6) 0.059(2) Uani 1 1 d . U . . .
O9 O 0.4309(6) 0.3193(6) 0.4008(6) 0.057(2) Uani 1 1 d . U . . .
O1 O 0.0583(6) 0.4061(7) 0.7216(6) 0.067(2) Uani 1 1 d . U . . .
O4 O 0.2166(6) 0.3472(6) 0.7784(6) 0.052(2) Uani 1 1 d D U . . .
N1 N 0.1995(7) 0.5319(6) 0.8354(7) 0.039(3) Uani 1 1 d . . . . .
O7 O 0.1867(7) 0.2650(7) 0.4653(7) 0.069(2) Uani 1 1 d . U . . .
O6 O 0.1403(6) 0.3172(7) 0.5817(6) 0.066(2) Uani 1 1 d . U . . .
C00H C 0.2255(10) 0.4307(10) 0.9121(9) 0.054(2) Uani 1 1 d . U . . .
O8 O 0.3228(7) 0.3795(7) 0.4428(7) 0.066(2) Uani 1 1 d . U . . .
O12 O 0.3910(7) 0.1159(6) 0.2804(6) 0.066(2) Uani 1 1 d . U . . .
C00K C 0.1730(9) 0.4942(9) 0.8942(9) 0.050(2) Uani 1 1 d . U . . .
H00A H 0.1213 0.4688 0.8752 0.060 Uiso 1 1 calc R . . . .
H00B H 0.1669 0.5379 0.9437 0.060 Uiso 1 1 calc R . . . .
C00L C 0.4013(9) 0.4332(10) 0.7184(9) 0.054(3) Uani 1 1 d . U . . .
H00C H 0.4046 0.3853 0.7356 0.065 Uiso 1 1 calc R . . . .
H00D H 0.4508 0.4642 0.7338 0.065 Uiso 1 1 calc R . . . .
C00M C 0.2409(10) 0.5606(10) 0.5348(10) 0.061(3) Uani 1 1 d . U . . .
H00E H 0.2893 0.5926 0.5485 0.092 Uiso 1 1 calc GR . . . .
H00F H 0.2366 0.5316 0.4787 0.092 Uiso 1 1 calc GR . . . .
H00G H 0.2406 0.5221 0.5635 0.092 Uiso 1 1 calc GR . . . .
N2 N 0.5376(11) 0.0506(7) 0.3338(8) 0.078(5) Uani 1 1 d . U . . .
C00O C 0.6073(10) 0.2845(10) 0.3347(10) 0.064(3) Uani 1 1 d . U . . .
H00H H 0.6523 0.2599 0.3535 0.076 Uiso 1 1 calc R . . . .
H00I H 0.5890 0.3281 0.3791 0.076 Uiso 1 1 calc R . . . .
C00P C 0.1635(10) 0.6071(11) 0.6993(11) 0.063(2) Uani 1 1 d . U . . .
C00Q C 0.2406(10) 0.3583(10) 0.8564(9) 0.056(2) Uani 1 1 d . U . . .
C00R C 0.3830(10) 0.4076(10) 0.6271(10) 0.062(3) Uani 1 1 d . U . . .
H00J H 0.3853 0.4551 0.6093 0.075 Uiso 1 1 calc R . . . .
H00K H 0.4209 0.3686 0.5998 0.075 Uiso 1 1 calc R . . . .
C00S C 0.2777(9) 0.5739(9) 0.8638(10) 0.055(2) Uani 1 1 d . U . . .
H00L H 0.2808 0.5961 0.9213 0.066 Uiso 1 1 calc R . . . .
H00M H 0.2825 0.6194 0.8433 0.066 Uiso 1 1 calc R . . . .
C00T C 0.3878(11) 0.3775(10) 0.4151(10) 0.058(4) Uani 1 1 d . U . . .
C00U C 0.2563(10) 0.4477(10) 0.9912(9) 0.057(2) Uani 1 1 d . U . . .
H00U H 0.2478 0.4980 1.0291 0.069 Uiso 1 1 calc R . . . .
C00V C 0.6635(12) 0.1042(12) 0.4262(13) 0.081(2) Uani 1 1 d . U . . .
C00W C 0.3452(10) 0.5175(10) 0.8380(9) 0.055(2) Uani 1 1 d . U . . .
H00N H 0.3951 0.5477 0.8545 0.066 Uiso 1 1 calc R . . . .
H00O H 0.3440 0.4743 0.8619 0.066 Uiso 1 1 calc R . . . .
C00X C 0.6696(12) 0.1968(11) 0.5613(13) 0.076(2) Uani 1 1 d . U . . .
C00Y C 0.1417(10) 0.5944(10) 0.8312(10) 0.059(2) Uani 1 1 d . U . . .
H00P H 0.1383 0.6322 0.8846 0.070 Uiso 1 1 calc R . . . .
H00Q H 0.0905 0.5668 0.8147 0.070 Uiso 1 1 calc R . . . .
C00Z C 0.6345(12) 0.1689(11) 0.4890(13) 0.074(2) Uani 1 1 d . U . . .
C010 C 0.1688(10) 0.6192(11) 0.5573(11) 0.065(3) Uani 1 1 d . U . . .
C011 C 0.7687(13) 0.0952(12) 0.5078(14) 0.085(3) Uani 1 1 d . U . . .
C012 C 0.2980(11) 0.3908(10) 1.0114(10) 0.063(2) Uani 1 1 d . U . . .
C013 C 0.6358(11) 0.2686(11) 0.6301(12) 0.074(3) Uani 1 1 d . U . . .
C014 C 0.2809(10) 0.2956(10) 0.8781(10) 0.060(2) Uani 1 1 d . U . . .
C015 C 0.3363(12) 0.1588(11) 0.5186(11) 0.081(4) Uani 1 1 d . U . . .
H01A H 0.2822 0.1686 0.5325 0.097 Uiso 1 1 calc R . . . .
H01B H 0.3692 0.1674 0.5672 0.097 Uiso 1 1 calc R . . . .
C016 C 0.1659(10) 0.6562(11) 0.6490(10) 0.063(2) Uani 1 1 d . U . . .
C017 C 0.5557(10) 0.2418(10) 0.6477(11) 0.074(4) Uani 1 1 d . U . . .
H01C H 0.5223 0.2239 0.5995 0.112 Uiso 1 1 calc GR . . . .
H01D H 0.5324 0.2871 0.6856 0.112 Uiso 1 1 calc GR . . . .
H01E H 0.5619 0.1976 0.6691 0.112 Uiso 1 1 calc GR . . . .
C018 C 0.3083(10) 0.3155(10) 0.9551(10) 0.064(2) Uani 1 1 d . U . . .
H018 H 0.3357 0.2764 0.9710 0.077 Uiso 1 1 calc R . . . .
C019 C 0.5253(12) -0.0151(11) 0.3740(12) 0.088(2) Uani 1 1 d . U . . .
H01F H 0.5384 -0.0685 0.3387 0.106 Uiso 1 1 calc R . . . .
H01G H 0.5594 -0.0028 0.4224 0.106 Uiso 1 1 calc R . . . .
C01A C 0.1562(10) 0.6455(11) 0.7763(11) 0.064(2) Uani 1 1 d . U . . .
C01B C 0.6311(10) 0.3442(10) 0.6029(11) 0.067(4) Uani 1 1 d . U . . .
H01H H 0.6833 0.3616 0.5962 0.101 Uiso 1 1 calc GR . . . .
H01I H 0.6070 0.3877 0.6422 0.101 Uiso 1 1 calc GR . . . .
H01J H 0.6001 0.3309 0.5533 0.101 Uiso 1 1 calc GR . . . .
C01C C 0.3428(12) 0.0745(11) 0.4662(11) 0.085(3) Uani 1 1 d . U . . .
H01K H 0.3056 0.0635 0.4202 0.102 Uiso 1 1 calc R . . . .
H01L H 0.3315 0.0362 0.4941 0.102 Uiso 1 1 calc R . . . .
C01D C 0.6293(11) 0.3171(11) 0.2700(10) 0.075(4) Uani 1 1 d . U . . .
H01M H 0.6364 0.3763 0.2901 0.090 Uiso 1 1 calc R . . . .
H01N H 0.6778 0.2935 0.2480 0.090 Uiso 1 1 calc R . . . .
C01E C 0.6236(13) 0.0720(12) 0.3463(12) 0.086(2) Uani 1 1 d . U . . .
H01O H 0.6508 0.0231 0.3180 0.103 Uiso 1 1 calc R . . . .
H01P H 0.6329 0.1120 0.3197 0.103 Uiso 1 1 calc R . . . .
C01G C 0.5153(11) 0.2351(11) 0.2286(10) 0.071(3) Uani 1 1 d . U . . .
H01Q H 0.4620 0.2546 0.2344 0.085 Uiso 1 1 calc R . . . .
H01R H 0.5140 0.1833 0.1857 0.085 Uiso 1 1 calc R . . . .
C01H C 0.1551(10) 0.7271(11) 0.8084(11) 0.069(2) Uani 1 1 d . U . . .
H01S H 0.1513 0.7509 0.8628 0.082 Uiso 1 1 calc R . . . .
C01I C 0.5182(13) 0.0167(12) 0.2473(11) 0.096(3) Uani 1 1 d . U . . .
H01T H 0.5513 -0.0297 0.2262 0.116 Uiso 1 1 calc R . . . .
H01U H 0.5326 0.0580 0.2239 0.116 Uiso 1 1 calc R . . . .
C01J C 0.1661(10) 0.7397(11) 0.6848(11) 0.069(2) Uani 1 1 d . U . . .
H01V H 0.1712 0.7722 0.6526 0.083 Uiso 1 1 calc R . . . .
C01K C 0.3730(10) 0.0431(6) 0.2292(7) 0.106(3) Uani 1 1 d D U . . .
C01F C 0.2993(9) 0.0154(9) 0.1913(9) 0.111(3) Uani 1 1 d DG U . . .
C11 C 0.2877(8) -0.0659(10) 0.1436(8) 0.119(3) Uani 1 1 d G U . . .
H11 H 0.2384 -0.0844 0.1182 0.143 Uiso 1 1 calc DR . . . .
C01O C 0.3498(10) -0.1194(7) 0.1340(7) 0.113(3) Uani 1 1 d DG U . . .
C022 C 0.4234(9) -0.0917(8) 0.1720(8) 0.111(3) Uani 1 1 d DG U . . .
H022 H 0.4649 -0.1275 0.1655 0.133 Uiso 1 1 calc DR . . . .
C024 C 0.4351(8) -0.0104(8) 0.2196(7) 0.100(3) Uani 1 1 d DG U . . .
C01L C 0.7418(12) 0.1619(11) 0.5752(13) 0.083(2) Uani 1 1 d . U . . .
H01W H 0.7706 0.1802 0.6241 0.099 Uiso 1 1 calc R . . . .
C01M C 0.3423(12) 0.2140(11) 0.7572(11) 0.084(4) Uani 1 1 d . U . . .
H01X H 0.3166 0.2405 0.7229 0.127 Uiso 1 1 calc GR . . . .
H01Y H 0.3531 0.1586 0.7269 0.127 Uiso 1 1 calc GR . . . .
H H 0.3909 0.2430 0.7804 0.127 Uiso 1 1 calc GR . . . .
C01N C 0.7311(12) 0.0674(12) 0.4409(13) 0.086(2) Uani 1 1 d . U . . .
H01Z H 0.7492 0.0223 0.4019 0.103 Uiso 1 1 calc R . . . .
C01P C 0.1598(11) 0.7768(11) 0.7599(12) 0.071(2) Uani 1 1 d . U . . .
C01Q C 0.1760(10) 0.6797(11) 0.5136(11) 0.073(4) Uani 1 1 d . U . . .
H01 H 0.2232 0.7128 0.5330 0.110 Uiso 1 1 calc GR . . . .
HA H 0.1311 0.7141 0.5218 0.110 Uiso 1 1 calc GR . . . .
HB H 0.1782 0.6509 0.4578 0.110 Uiso 1 1 calc GR . . . .
C01R C 0.2914(11) 0.2140(10) 0.8197(10) 0.064(3) Uani 1 1 d . U . . .
C01S C 0.4404(13) -0.0159(12) 0.3932(12) 0.092(3) Uani 1 1 d . U . . .
H0AA H 0.4060 -0.0320 0.3448 0.111 Uiso 1 1 calc R . . . .
HC H 0.4317 -0.0541 0.4219 0.111 Uiso 1 1 calc R . . . .
C01T C 0.1309(10) 0.2775(13) 0.5108(10) 0.078(6) Uani 1 1 d . U . . .
C01U C 0.4115(11) 0.4480(11) 0.3898(12) 0.084(5) Uani 1 1 d . U . . .
H1AA H 0.4678 0.4503 0.3886 0.126 Uiso 1 1 calc GR . . . .
HD H 0.3944 0.4980 0.4268 0.126 Uiso 1 1 calc GR . . . .
HE H 0.3875 0.4414 0.3378 0.126 Uiso 1 1 calc GR . . . .
C01V C 0.2114(11) 0.1810(11) 0.7816(10) 0.082(4) Uani 1 1 d . U . . .
H2AA H 0.1982 0.1329 0.7947 0.123 Uiso 1 1 calc GR . . . .
HF H 0.2120 0.1673 0.7250 0.123 Uiso 1 1 calc GR . . . .
HG H 0.1729 0.2218 0.8009 0.123 Uiso 1 1 calc DGR . . . .
C01W C 0.0557(10) 0.2380(14) 0.4772(10) 0.097(7) Uani 1 1 d . U . . .
H3AA H 0.0546 0.2214 0.4203 0.145 Uiso 1 1 calc GR . . . .
HH H 0.0143 0.2756 0.4955 0.145 Uiso 1 1 calc GR . . . .
HI H 0.0481 0.1907 0.4936 0.145 Uiso 1 1 calc GR . . . .
C01X C -0.0073(13) 0.4362(15) 0.6858(14) 0.109(4) Uani 1 1 d . U . . .
H4AA H -0.0122 0.4080 0.6289 0.131 Uiso 1 1 calc R . . . .
HJ H 0.0004 0.4943 0.6946 0.131 Uiso 1 1 calc R . . . .
C01Y C 0.0925(10) 0.5639(11) 0.5249(11) 0.078(4) Uani 1 1 d . U . . .
H5AA H 0.0955 0.5349 0.4693 0.117 Uiso 1 1 calc GR . . . .
HK H 0.0471 0.5977 0.5325 0.117 Uiso 1 1 calc GR . . . .
HL H 0.0881 0.5253 0.5532 0.117 Uiso 1 1 calc GR . . . .
C01Z C 0.6934(11) 0.2898(12) 0.7025(11) 0.087(4) Uani 1 1 d . U . . .
H6AA H 0.6969 0.2441 0.7220 0.131 Uiso 1 1 calc GR . . . .
HM H 0.6756 0.3366 0.7431 0.131 Uiso 1 1 calc GR . . . .
HN H 0.7444 0.3023 0.6882 0.131 Uiso 1 1 calc GR . . . .
C020 C 0.5648(11) 0.2935(12) 0.2111(11) 0.079(4) Uani 1 1 d . U . . .
H02A H 0.5349 0.3412 0.2111 0.095 Uiso 1 1 calc R . . . .
H02B H 0.5844 0.2696 0.1589 0.095 Uiso 1 1 calc R . . . .
C021 C 0.1540(10) 0.8692(11) 0.7973(12) 0.079(3) Uani 1 1 d D U . . .
C023 C 0.3314(12) 0.4129(11) 1.0978(10) 0.069(3) Uani 1 1 d . U . . .
C025 C 0.2933(12) 0.4766(12) 1.1565(10) 0.090(4) Uani 1 1 d . U . . .
H02C H 0.2898 0.5244 1.1402 0.134 Uiso 1 1 calc GR . . . .
H02D H 0.3235 0.4899 1.2066 0.134 Uiso 1 1 calc GR . . . .
H02E H 0.2413 0.4579 1.1620 0.134 Uiso 1 1 calc GR . . . .
C026 C 0.3244(12) 0.1534(11) 0.8588(11) 0.086(4) Uani 1 1 d . U . . .
H02F H 0.3784 0.1682 0.8774 0.128 Uiso 1 1 calc GR . . . .
H02G H 0.3214 0.0992 0.8208 0.128 Uiso 1 1 calc GR . . . .
H02H H 0.2942 0.1546 0.9029 0.128 Uiso 1 1 calc GR . . . .
C027 C 0.0253(13) 0.3324(15) 0.7436(14) 0.109(4) Uani 1 1 d . U . . .
H02I H 0.0333 0.2816 0.7014 0.131 Uiso 1 1 calc R . . . .
H02J H 0.0529 0.3299 0.7920 0.131 Uiso 1 1 calc R . . . .
C02A C 0.2588(15) 0.1472(14) 0.1707(13) 0.125(5) Uani 1 1 d . U . . .
H02K H 0.3150 0.1555 0.1791 0.188 Uiso 1 1 calc GR . . . .
H02L H 0.2337 0.1965 0.1996 0.188 Uiso 1 1 calc GR . . . .
H02M H 0.2438 0.1335 0.1150 0.188 Uiso 1 1 calc GR . . . .
C02B C 0.3996(15) -0.2801(13) 0.0730(13) 0.157(6) Uani 1 1 d D U . . .
H02N H 0.4507 -0.2588 0.0680 0.235 Uiso 1 1 calc DGR . . . .
H02O H 0.3846 -0.3253 0.0261 0.235 Uiso 1 1 calc DGR . . . .
H02P H 0.4016 -0.2985 0.1185 0.235 Uiso 1 1 calc GR . . . .
C02C C 0.2320(12) 0.9086(13) 0.7991(14) 0.113(5) Uani 1 1 d D U . . .
H02Q H 0.2533 0.9311 0.8531 0.169 Uiso 1 1 calc GR . . . .
H02R H 0.2264 0.9517 0.7761 0.169 Uiso 1 1 calc GR . . . .
H02S H 0.2669 0.8687 0.7692 0.169 Uiso 1 1 calc GR . . . .
C02D C 0.2105(15) 0.1164(14) 0.2917(13) 0.125(5) Uani 1 1 d . U . . .
H02T H 0.2299 0.0820 0.3212 0.188 Uiso 1 1 calc GR . . . .
H02U H 0.1542 0.1191 0.2930 0.188 Uiso 1 1 calc GR . . . .
H02V H 0.2337 0.1705 0.3149 0.188 Uiso 1 1 calc GR . . . .
C02E C 0.3390(15) -0.2126(11) 0.0833(13) 0.126(4) Uani 1 1 d D U . . .
C02G C 0.2339(13) 0.0785(13) 0.1994(14) 0.118(4) Uani 1 1 d D U . . .
C02H C -0.0820(14) 0.4211(16) 0.7233(15) 0.123(5) Uani 1 1 d . U . . .
H02W H -0.1267 0.4078 0.6844 0.148 Uiso 1 1 calc R . . . .
H02X H -0.0937 0.4692 0.7670 0.148 Uiso 1 1 calc R . . . .
C02I C 0.3393(13) 0.3405(12) 1.1262(12) 0.103(5) Uani 1 1 d D U . . .
H02Y H 0.2895 0.3114 1.1178 0.155 Uiso 1 1 calc GR . . . .
HO H 0.3556 0.3587 1.1818 0.155 Uiso 1 1 calc GR . . . .
HP H 0.3780 0.3048 1.0971 0.155 Uiso 1 1 calc GR . . . .
C02J C 0.1585(16) 0.0389(15) 0.1455(14) 0.145(6) Uani 1 1 d . U . . .
H02Z H 0.1736 0.0048 0.0946 0.217 Uiso 1 1 calc GR . . . .
HQ H 0.1254 0.0812 0.1387 0.217 Uiso 1 1 calc GR . . . .
HR H 0.1303 0.0062 0.1701 0.217 Uiso 1 1 calc DGR . . . .
C02L C 0.1214(13) 0.8993(13) 0.8780(10) 0.112(5) Uani 1 1 d D U . . .
H02 H 0.0768 0.8653 0.8791 0.168 Uiso 1 1 calc DGR . . . .
HS H 0.1054 0.9548 0.8886 0.168 Uiso 1 1 calc DGR . . . .
HT H 0.1613 0.8969 0.9177 0.168 Uiso 1 1 calc GR . . . .
C02Q C 0.2638(16) -0.2464(16) 0.0899(15) 0.144(5) Uani 1 1 d . U . . .
H7AA H 0.2702 -0.2999 0.0948 0.216 Uiso 1 1 calc GR . . . .
HU H 0.2302 -0.2507 0.0432 0.216 Uiso 1 1 calc GR . . . .
HV H 0.2404 -0.2115 0.1359 0.216 Uiso 1 1 calc GR . . . .
C7 C 0.8542(13) 0.0721(13) 0.5474(15) 0.098(3) Uani 1 1 d . U . . .
C8 C 0.9192(13) 0.1264(14) 0.5433(15) 0.121(5) Uani 1 1 d . U . . .
H8A H 0.9269 0.1198 0.4886 0.181 Uiso 1 1 calc GR . . . .
H8B H 0.9666 0.1127 0.5679 0.181 Uiso 1 1 calc GR . . . .
H8C H 0.9069 0.1822 0.5705 0.181 Uiso 1 1 calc GR . . . .
C12 C 0.8654(13) -0.0127(13) 0.5059(12) 0.120(5) Uani 1 1 d D U . . .
H12A H 0.8359 -0.0457 0.5292 0.180 Uiso 1 1 calc DGR . . . .
H12B H 0.9203 -0.0243 0.5096 0.180 Uiso 1 1 calc DGR . . . .
H12C H 0.8473 -0.0250 0.4511 0.180 Uiso 1 1 calc GR . . . .
C23 C 0.8644(13) 0.0753(14) 0.6396(11) 0.126(5) Uani 1 1 d D U . . .
H23A H 0.8748 0.1309 0.6730 0.190 Uiso 1 1 calc GR . . . .
H23B H 0.9077 0.0422 0.6465 0.190 Uiso 1 1 calc DGR . . . .
H23C H 0.8169 0.0548 0.6538 0.190 Uiso 1 1 calc DGR . . . .
C10 C -0.0626(14) 0.3433(15) 0.7554(15) 0.121(5) Uani 1 1 d . U . . .
H10A H -0.0731 0.3560 0.8109 0.145 Uiso 1 1 calc R . . . .
H10B H -0.0931 0.2945 0.7242 0.145 Uiso 1 1 calc R . . . .
C40 C 0.0989(13) 0.8991(14) 0.7460(11) 0.128(5) Uani 1 1 d D U . . .
H40A H 0.1061 0.8697 0.6913 0.192 Uiso 1 1 calc GR . . . .
H40B H 0.1090 0.9565 0.7561 0.192 Uiso 1 1 calc DGR . . . .
H40C H 0.0457 0.8905 0.7574 0.192 Uiso 1 1 calc DGR . . . .
C34 C 0.4114(13) 0.4343(13) 1.0967(13) 0.114(5) Uani 1 1 d D U . . .
H34A H 0.4440 0.3964 1.1128 0.171 Uiso 1 1 calc GR . . . .
H34B H 0.4224 0.4887 1.1327 0.171 Uiso 1 1 calc GR . . . .
H34C H 0.4225 0.4322 1.0439 0.171 Uiso 1 1 calc GR . . . .
C5 C 0.3325(16) -0.2085(15) -0.0060(14) 0.150(5) Uani 1 1 d D U . . .
H5A H 0.3089 -0.1582 -0.0062 0.225 Uiso 1 1 calc GR . . . .
H5B H 0.3006 -0.2540 -0.0398 0.225 Uiso 1 1 calc DGR . . . .
H5C H 0.3843 -0.2108 -0.0252 0.225 Uiso 1 1 calc DGR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O5 2.339(9) . ?
Sm1 O2 2.175(11) . ?
Sm1 O3 2.559(10) . ?
Sm1 O1 2.541(11) . ?
Sm1 O4 2.185(10) . ?
Sm1 N1 2.673(11) . ?
Sm1 O6 2.348(11) . ?
Sm2 O14 2.163(11) . ?
Sm2 O10 2.335(9) . ?
Sm2 O13 2.535(9) . ?
Sm2 O11 2.529(10) . ?
Sm2 O9 2.358(11) . ?
Sm2 O12 2.180(11) . ?
Sm2 N2 2.605(14) . ?
Zn1 O5 1.933(9) . ?
Zn1 O10 1.940(10) . ?
Zn1 O7 1.945(11) . ?
Zn1 O8 1.924(12) . ?
O14 C00Z 1.39(2) . ?
O5 C00R 1.419(17) . ?
O2 C00P 1.345(19) . ?
O10 C015 1.374(18) . ?
O3 C00L 1.452(17) . ?
O3 C00W 1.430(17) . ?
O13 C00O 1.426(17) . ?
O13 C01G 1.408(17) . ?
O11 C01C 1.49(2) . ?
O11 C01S 1.42(2) . ?
O9 C00T 1.217(18) . ?
O1 C01X 1.44(2) . ?
O1 C027 1.55(2) . ?
O4 C00Q 1.376(17) . ?
N1 C00K 1.487(17) . ?
N1 C00S 1.488(18) . ?
N1 C00Y 1.482(17) . ?
O7 C01T 1.262(18) . ?
O6 C01T 1.226(17) . ?
C00H C00K 1.52(2) . ?
C00H C00Q 1.36(2) . ?
C00H C00U 1.41(2) . ?
O8 C00T 1.235(18) . ?
O12 C01K 1.313(13) . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?
C00L H00C 0.9700 . ?
C00L H00D 0.9700 . ?
C00L C00R 1.55(2) . ?
C00M H00E 0.9600 . ?
C00M H00F 0.9600 . ?
C00M H00G 0.9600 . ?
C00M C010 1.58(2) . ?
N2 C019 1.54(2) . ?
N2 C01E 1.49(2) . ?
N2 C01I 1.48(2) . ?
C00O H00H 0.9700 . ?
C00O H00I 0.9700 . ?
C00O C01D 1.50(2) . ?
C00P C016 1.42(2) . ?
C00P C01A 1.33(2) . ?
C00Q C014 1.43(2) . ?
C00R H00J 0.9700 . ?
C00R H00K 0.9700 . ?
C00S H00L 0.9700 . ?
C00S H00M 0.9700 . ?
C00S C00W 1.51(2) . ?
C00T C01U 1.49(2) . ?
C00U H00U 0.9300 . ?
C00U C012 1.34(2) . ?
C00V C00Z 1.42(3) . ?
C00V C01E 1.47(3) . ?
C00V C01N 1.37(3) . ?
C00W H00N 0.9700 . ?
C00W H00O 0.9700 . ?
C00X C00Z 1.32(2) . ?
C00X C013 1.58(3) . ?
C00X C01L 1.41(2) . ?
C00Y H00P 0.9700 . ?
C00Y H00Q 0.9700 . ?
C00Y C01A 1.54(2) . ?
C010 C016 1.55(2) . ?
C010 C01Q 1.50(2) . ?
C010 C01Y 1.57(2) . ?
C011 C01L 1.47(3) . ?
C011 C01N 1.26(3) . ?
C011 C7 1.68(3) . ?
C012 C018 1.38(2) . ?
C012 C023 1.53(2) . ?
C013 C017 1.52(2) . ?
C013 C01B 1.53(2) . ?
C013 C01Z 1.51(2) . ?
C014 C018 1.35(2) . ?
C014 C01R 1.48(2) . ?
C015 H01A 0.9700 . ?
C015 H01B 0.9700 . ?
C015 C01C 1.46(2) . ?
C016 C01J 1.38(2) . ?
C017 H01C 0.9600 . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C018 H018 0.9300 . ?
C019 H01F 0.9700 . ?
C019 H01G 0.9700 . ?
C019 C01S 1.51(3) . ?
C01A C01H 1.34(2) . ?
C01B H01H 0.9600 . ?
C01B H01I 0.9600 . ?
C01B H01J 0.9600 . ?
C01C H01K 0.9700 . ?
C01C H01L 0.9700 . ?
C01D H01M 0.9700 . ?
C01D H01N 0.9700 . ?
C01D C020 1.43(2) . ?
C01E H01O 0.9700 . ?
C01E H01P 0.9700 . ?
C01G H01Q 0.9700 . ?
C01G H01R 0.9700 . ?
C01G C020 1.43(2) . ?
C01H H01S 0.9300 . ?
C01H C01P 1.40(2) . ?
C01I H01T 0.9700 . ?
C01I H01U 0.9700 . ?
C01I C024 1.49(2) . ?
C01J H01V 0.9300 . ?
C01J C01P 1.30(2) . ?
C01K C01F 1.3900 . ?
C01K C024 1.3900 . ?
C01F C11 1.3900 . ?
C01F C02G 1.543(17) . ?
C11 H11 0.9300 . ?
C11 C01O 1.3900 . ?
C01O C022 1.3900 . ?
C01O C02E 1.571(16) . ?
C022 H022 0.9300 . ?
C022 C024 1.3900 . ?
C01L H01W 0.9300 . ?
C01M H01X 0.9600 . ?
C01M H01Y 0.9600 . ?
C01M H 0.9600 . ?
C01M C01R 1.45(2) . ?
C01N H01Z 0.9300 . ?
C01P C021 1.52(2) . ?
C01Q H01 0.9600 . ?
C01Q HA 0.9600 . ?
C01Q HB 0.9600 . ?
C01R C01V 1.50(2) . ?
C01R C026 1.52(2) . ?
C01S H0AA 0.9700 . ?
C01S HC 0.9700 . ?
C01T C01W 1.44(2) . ?
C01U H1AA 0.9600 . ?
C01U HD 0.9600 . ?
C01U HE 0.9600 . ?
C01V H2AA 0.9600 . ?
C01V HF 0.9600 . ?
C01V HG 0.9600 . ?
C01W H3AA 0.9600 . ?
C01W HH 0.9600 . ?
C01W HI 0.9600 . ?
C01X H4AA 0.9700 . ?
C01X HJ 0.9700 . ?
C01X C02H 1.53(3) . ?
C01Y H5AA 0.9600 . ?
C01Y HK 0.9600 . ?
C01Y HL 0.9600 . ?
C01Z H6AA 0.9600 . ?
C01Z HM 0.9600 . ?
C01Z HN 0.9600 . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C021 C02C 1.479(16) . ?
C021 C02L 1.51(2) . ?
C021 C40 1.477(16) . ?
C023 C025 1.44(2) . ?
C023 C02I 1.49(2) . ?
C023 C34 1.41(2) . ?
C025 H02C 0.9600 . ?
C025 H02D 0.9600 . ?
C025 H02E 0.9600 . ?
C026 H02F 0.9600 . ?
C026 H02G 0.9600 . ?
C026 H02H 0.9600 . ?
C027 H02I 0.9700 . ?
C027 H02J 0.9700 . ?
C027 C10 1.53(3) . ?
C02A H02K 0.9600 . ?
C02A H02L 0.9600 . ?
C02A H02M 0.9600 . ?
C02A C02G 1.50(3) . ?
C02B H02N 0.9600 . ?
C02B H02O 0.9600 . ?
C02B H02P 0.9600 . ?
C02B C02E 1.536(17) . ?
C02C H02Q 0.9600 . ?
C02C H02R 0.9600 . ?
C02C H02S 0.9600 . ?
C02D H02T 0.9600 . ?
C02D H02U 0.9600 . ?
C02D H02V 0.9600 . ?
C02D C02G 1.64(3) . ?
C02E C02Q 1.43(3) . ?
C02E C5 1.61(3) . ?
C02G C02J 1.56(3) . ?
C02H H02W 0.9700 . ?
C02H H02X 0.9700 . ?
C02H C10 1.65(3) . ?
C02I H02Y 0.9600 . ?
C02I HO 0.9600 . ?
C02I HP 0.9600 . ?
C02J H02Z 0.9600 . ?
C02J HQ 0.9600 . ?
C02J HR 0.9600 . ?
C02L H02 0.9600 . ?
C02L HS 0.9600 . ?
C02L HT 0.9600 . ?
C02Q H7AA 0.9600 . ?
C02Q HU 0.9600 . ?
C02Q HV 0.9600 . ?
C7 C8 1.46(3) . ?
C7 C12 1.43(3) . ?
C7 C23 1.62(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
O5 Sm1 O3 65.6(3) . . ?
O5 Sm1 O1 150.3(3) . . ?
O5 Sm1 N1 130.5(3) . . ?
O5 Sm1 O6 77.1(3) . . ?
O2 Sm1 O5 103.1(3) . . ?
O2 Sm1 O3 91.1(3) . . ?
O2 Sm1 O1 82.4(4) . . ?
O2 Sm1 O4 149.0(4) . . ?
O2 Sm1 N1 74.2(3) . . ?
O2 Sm1 O6 98.3(4) . . ?
O3 Sm1 N1 65.1(3) . . ?
O1 Sm1 O3 144.1(3) . . ?
O1 Sm1 N1 79.2(3) . . ?
O4 Sm1 O5 103.8(4) . . ?
O4 Sm1 O3 86.2(3) . . ?
O4 Sm1 O1 81.9(4) . . ?
O4 Sm1 N1 76.7(3) . . ?
O4 Sm1 O6 102.4(4) . . ?
O6 Sm1 O3 142.7(3) . . ?
O6 Sm1 O1 73.2(4) . . ?
O6 Sm1 N1 152.2(4) . . ?
O14 Sm2 O10 102.3(4) . . ?
O14 Sm2 O13 84.3(3) . . ?
O14 Sm2 O11 86.1(4) . . ?
O14 Sm2 O9 100.6(4) . . ?
O14 Sm2 O12 150.5(4) . . ?
O14 Sm2 N2 75.1(4) . . ?
O10 Sm2 O13 150.5(3) . . ?
O10 Sm2 O11 66.5(3) . . ?
O10 Sm2 O9 78.4(3) . . ?
O10 Sm2 N2 131.1(4) . . ?
O13 Sm2 N2 78.4(4) . . ?
O11 Sm2 O13 143.0(3) . . ?
O11 Sm2 N2 64.6(4) . . ?
O9 Sm2 O13 72.2(3) . . ?
O9 Sm2 O11 144.8(4) . . ?
O9 Sm2 N2 150.6(4) . . ?
O12 Sm2 O10 101.5(4) . . ?
O12 Sm2 O13 83.6(4) . . ?
O12 Sm2 O11 87.5(4) . . ?
O12 Sm2 O9 101.1(4) . . ?
O12 Sm2 N2 76.2(5) . . ?
O5 Zn1 O10 109.2(4) . . ?
O5 Zn1 O7 113.0(4) . . ?
O10 Zn1 O7 106.2(5) . . ?
O8 Zn1 O5 106.1(5) . . ?
O8 Zn1 O10 113.1(4) . . ?
O8 Zn1 O7 109.4(5) . . ?
C00Z O14 Sm2 147.5(11) . . ?
Zn1 O5 Sm1 125.2(5) . . ?
C00R O5 Sm1 124.4(8) . . ?
C00R O5 Zn1 107.8(8) . . ?
C00P O2 Sm1 143.7(10) . . ?
Zn1 O10 Sm2 123.9(5) . . ?
C015 O10 Sm2 122.7(10) . . ?
C015 O10 Zn1 112.9(10) . . ?
C00L O3 Sm1 112.0(8) . . ?
C00W O3 Sm1 116.2(9) . . ?
C00W O3 C00L 114.1(11) . . ?
C00O O13 Sm2 118.4(8) . . ?
C01G O13 Sm2 121.7(9) . . ?
C01G O13 C00O 108.9(11) . . ?
C01C O11 Sm2 108.5(9) . . ?
C01S O11 Sm2 118.8(9) . . ?
C01S O11 C01C 112.6(13) . . ?
C00T O9 Sm2 151.9(11) . . ?
C01X O1 Sm1 126.6(12) . . ?
C01X O1 C027 106.0(15) . . ?
C027 O1 Sm1 121.0(11) . . ?
C00Q O4 Sm1 141.0(9) . . ?
C00K N1 Sm1 108.7(8) . . ?
C00K N1 C00S 109.6(11) . . ?
C00S N1 Sm1 112.5(9) . . ?
C00Y N1 Sm1 110.3(9) . . ?
C00Y N1 C00K 107.3(11) . . ?
C00Y N1 C00S 108.2(11) . . ?
C01T O7 Zn1 123.6(10) . . ?
C01T O6 Sm1 155.4(11) . . ?
C00Q C00H C00K 122.8(14) . . ?
C00Q C00H C00U 119.9(15) . . ?
C00U C00H C00K 117.2(14) . . ?
C00T O8 Zn1 122.2(11) . . ?
C01K O12 Sm2 144.9(11) . . ?
N1 C00K C00H 117.2(12) . . ?
N1 C00K H00A 108.0 . . ?
N1 C00K H00B 108.0 . . ?
C00H C00K H00A 108.0 . . ?
C00H C00K H00B 108.0 . . ?
H00A C00K H00B 107.2 . . ?
O3 C00L H00C 110.6 . . ?
O3 C00L H00D 110.6 . . ?
O3 C00L C00R 105.8(12) . . ?
H00C C00L H00D 108.7 . . ?
C00R C00L H00C 110.6 . . ?
C00R C00L H00D 110.6 . . ?
H00E C00M H00F 109.5 . . ?
H00E C00M H00G 109.5 . . ?
H00F C00M H00G 109.5 . . ?
C010 C00M H00E 109.5 . . ?
C010 C00M H00F 109.5 . . ?
C010 C00M H00G 109.5 . . ?
C019 N2 Sm2 114.4(11) . . ?
C01E N2 Sm2 109.4(10) . . ?
C01E N2 C019 105.6(15) . . ?
C01I N2 Sm2 108.9(12) . . ?
C01I N2 C019 110.9(13) . . ?
C01I N2 C01E 107.5(15) . . ?
O13 C00O H00H 110.6 . . ?
O13 C00O H00I 110.6 . . ?
O13 C00O C01D 105.7(13) . . ?
H00H C00O H00I 108.7 . . ?
C01D C00O H00H 110.6 . . ?
C01D C00O H00I 110.6 . . ?
O2 C00P C016 120.7(16) . . ?
C01A C00P O2 121.9(16) . . ?
C01A C00P C016 117.3(17) . . ?
O4 C00Q C014 120.7(14) . . ?
C00H C00Q O4 118.4(14) . . ?
C00H C00Q C014 120.9(15) . . ?
O5 C00R C00L 106.5(13) . . ?
O5 C00R H00J 110.4 . . ?
O5 C00R H00K 110.4 . . ?
C00L C00R H00J 110.4 . . ?
C00L C00R H00K 110.4 . . ?
H00J C00R H00K 108.6 . . ?
N1 C00S H00L 109.1 . . ?
N1 C00S H00M 109.1 . . ?
N1 C00S C00W 112.6(13) . . ?
H00L C00S H00M 107.8 . . ?
C00W C00S H00L 109.1 . . ?
C00W C00S H00M 109.1 . . ?
O9 C00T O8 124.8(15) . . ?
O9 C00T C01U 117.4(16) . . ?
O8 C00T C01U 117.5(16) . . ?
C00H C00U H00U 120.3 . . ?
C012 C00U C00H 119.5(16) . . ?
C012 C00U H00U 120.3 . . ?
C00Z C00V C01E 124(2) . . ?
C01N C00V C00Z 119(2) . . ?
C01N C00V C01E 117(2) . . ?
O3 C00W C00S 107.3(12) . . ?
O3 C00W H00N 110.3 . . ?
O3 C00W H00O 110.3 . . ?
C00S C00W H00N 110.3 . . ?
C00S C00W H00O 110.3 . . ?
H00N C00W H00O 108.5 . . ?
C00Z C00X C013 122.7(19) . . ?
C00Z C00X C01L 117(2) . . ?
C01L C00X C013 119.8(19) . . ?
N1 C00Y H00P 107.7 . . ?
N1 C00Y H00Q 107.7 . . ?
N1 C00Y C01A 118.5(13) . . ?
H00P C00Y H00Q 107.1 . . ?
C01A C00Y H00P 107.7 . . ?
C01A C00Y H00Q 107.7 . . ?
O14 C00Z C00V 114.6(18) . . ?
C00X C00Z O14 121.7(19) . . ?
C00X C00Z C00V 124(2) . . ?
C016 C010 C00M 111.0(13) . . ?
C016 C010 C01Y 107.4(14) . . ?
C01Q C010 C00M 106.1(14) . . ?
C01Q C010 C016 115.9(15) . . ?
C01Q C010 C01Y 109.8(14) . . ?
C01Y C010 C00M 106.3(14) . . ?
C01L C011 C7 101.4(18) . . ?
C01N C011 C01L 124(2) . . ?
C01N C011 C7 134(2) . . ?
C00U C012 C018 119.7(16) . . ?
C00U C012 C023 117.4(16) . . ?
C018 C012 C023 122.8(16) . . ?
C017 C013 C00X 109.0(15) . . ?
C017 C013 C01B 112.1(15) . . ?
C01B C013 C00X 107.8(15) . . ?
C01Z C013 C00X 108.9(16) . . ?
C01Z C013 C017 111.7(17) . . ?
C01Z C013 C01B 107.1(15) . . ?
C00Q C014 C01R 121.7(15) . . ?
C018 C014 C00Q 115.9(16) . . ?
C018 C014 C01R 122.4(16) . . ?
O10 C015 H01A 109.7 . . ?
O10 C015 H01B 109.7 . . ?
O10 C015 C01C 109.7(14) . . ?
H01A C015 H01B 108.2 . . ?
C01C C015 H01A 109.7 . . ?
C01C C015 H01B 109.7 . . ?
C00P C016 C010 122.8(16) . . ?
C01J C016 C00P 117.0(17) . . ?
C01J C016 C010 120.2(16) . . ?
C013 C017 H01C 109.5 . . ?
C013 C017 H01D 109.5 . . ?
C013 C017 H01E 109.5 . . ?
H01C C017 H01D 109.5 . . ?
H01C C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C012 C018 H018 118.2 . . ?
C014 C018 C012 123.7(17) . . ?
C014 C018 H018 118.2 . . ?
N2 C019 H01F 109.9 . . ?
N2 C019 H01G 109.9 . . ?
H01F C019 H01G 108.3 . . ?
C01S C019 N2 108.7(16) . . ?
C01S C019 H01F 109.9 . . ?
C01S C019 H01G 109.9 . . ?
C00P C01A C00Y 119.1(16) . . ?
C00P C01A C01H 123.4(18) . . ?
C01H C01A C00Y 117.3(17) . . ?
C013 C01B H01H 109.5 . . ?
C013 C01B H01I 109.5 . . ?
C013 C01B H01J 109.5 . . ?
H01H C01B H01I 109.5 . . ?
H01H C01B H01J 109.5 . . ?
H01I C01B H01J 109.5 . . ?
O11 C01C H01K 110.3 . . ?
O11 C01C H01L 110.3 . . ?
C015 C01C O11 107.2(14) . . ?
C015 C01C H01K 110.3 . . ?
C015 C01C H01L 110.3 . . ?
H01K C01C H01L 108.5 . . ?
C00O C01D H01M 110.7 . . ?
C00O C01D H01N 110.7 . . ?
H01M C01D H01N 108.8 . . ?
C020 C01D C00O 105.1(14) . . ?
C020 C01D H01M 110.7 . . ?
C020 C01D H01N 110.7 . . ?
N2 C01E H01O 106.9 . . ?
N2 C01E H01P 106.9 . . ?
C00V C01E N2 121.8(17) . . ?
C00V C01E H01O 106.9 . . ?
C00V C01E H01P 106.9 . . ?
H01O C01E H01P 106.7 . . ?
O13 C01G H01Q 110.0 . . ?
O13 C01G H01R 110.0 . . ?
O13 C01G C020 108.3(14) . . ?
H01Q C01G H01R 108.4 . . ?
C020 C01G H01Q 110.0 . . ?
C020 C01G H01R 110.0 . . ?
C01A C01H H01S 120.0 . . ?
C01A C01H C01P 120.0(18) . . ?
C01P C01H H01S 120.0 . . ?
N2 C01I H01T 107.9 . . ?
N2 C01I H01U 107.9 . . ?
N2 C01I C024 117.7(16) . . ?
H01T C01I H01U 107.2 . . ?
C024 C01I H01T 107.9 . . ?
C024 C01I H01U 107.9 . . ?
C016 C01J H01V 117.4 . . ?
C01P C01J C016 125.3(18) . . ?
C01P C01J H01V 117.4 . . ?
O12 C01K C01F 126.6(13) . . ?
O12 C01K C024 113.2(13) . . ?
C01F C01K C024 120.0 . . ?
C01K C01F C02G 118.0(13) . . ?
C11 C01F C01K 120.0 . . ?
C11 C01F C02G 121.9(13) . . ?
C01F C11 H11 120.0 . . ?
C01F C11 C01O 120.0 . . ?
C01O C11 H11 120.0 . . ?
C11 C01O C02E 122.0(15) . . ?
C022 C01O C11 120.0 . . ?
C022 C01O C02E 117.9(15) . . ?
C01O C022 H022 120.0 . . ?
C01O C022 C024 120.0 . . ?
C024 C022 H022 120.0 . . ?
C01K C024 C01I 123.3(13) . . ?
C022 C024 C01I 116.0(13) . . ?
C022 C024 C01K 120.0 . . ?
C00X C01L C011 116(2) . . ?
C00X C01L H01W 121.9 . . ?
C011 C01L H01W 121.9 . . ?
H01X C01M H01Y 109.5 . . ?
H01X C01M H 109.5 . . ?
H01Y C01M H 109.5 . . ?
C01R C01M H01X 109.5 . . ?
C01R C01M H01Y 109.5 . . ?
C01R C01M H 109.5 . . ?
C00V C01N H01Z 120.3 . . ?
C011 C01N C00V 119(2) . . ?
C011 C01N H01Z 120.3 . . ?
C01H C01P C021 118.9(17) . . ?
C01J C01P C01H 116.8(18) . . ?
C01J C01P C021 124.3(18) . . ?
C010 C01Q H01 109.5 . . ?
C010 C01Q HA 109.5 . . ?
C010 C01Q HB 109.5 . . ?
H01 C01Q HA 109.5 . . ?
H01 C01Q HB 109.5 . . ?
HA C01Q HB 109.5 . . ?
C014 C01R C01V 107.5(15) . . ?
C014 C01R C026 112.1(14) . . ?
C01M C01R C014 114.5(16) . . ?
C01M C01R C01V 108.2(15) . . ?
C01M C01R C026 107.2(16) . . ?
C01V C01R C026 107.0(15) . . ?
O11 C01S C019 106.1(15) . . ?
O11 C01S H0AA 110.5 . . ?
O11 C01S HC 110.5 . . ?
C019 C01S H0AA 110.5 . . ?
C019 C01S HC 110.5 . . ?
H0AA C01S HC 108.7 . . ?
O7 C01T C01W 117.0(15) . . ?
O6 C01T O7 122.1(15) . . ?
O6 C01T C01W 120.7(16) . . ?
C00T C01U H1AA 109.5 . . ?
C00T C01U HD 109.5 . . ?
C00T C01U HE 109.5 . . ?
H1AA C01U HD 109.5 . . ?
H1AA C01U HE 109.5 . . ?
HD C01U HE 109.5 . . ?
C01R C01V H2AA 109.5 . . ?
C01R C01V HF 109.5 . . ?
C01R C01V HG 109.5 . . ?
H2AA C01V HF 109.5 . . ?
H2AA C01V HG 109.5 . . ?
HF C01V HG 109.5 . . ?
C01T C01W H3AA 109.5 . . ?
C01T C01W HH 109.5 . . ?
C01T C01W HI 109.5 . . ?
H3AA C01W HH 109.5 . . ?
H3AA C01W HI 109.5 . . ?
HH C01W HI 109.5 . . ?
O1 C01X H4AA 110.0 . . ?
O1 C01X HJ 110.0 . . ?
O1 C01X C02H 108.3(19) . . ?
H4AA C01X HJ 108.4 . . ?
C02H C01X H4AA 110.0 . . ?
C02H C01X HJ 110.0 . . ?
C010 C01Y H5AA 109.5 . . ?
C010 C01Y HK 109.5 . . ?
C010 C01Y HL 109.5 . . ?
H5AA C01Y HK 109.5 . . ?
H5AA C01Y HL 109.5 . . ?
HK C01Y HL 109.5 . . ?
C013 C01Z H6AA 109.5 . . ?
C013 C01Z HM 109.5 . . ?
C013 C01Z HN 109.5 . . ?
H6AA C01Z HM 109.5 . . ?
H6AA C01Z HN 109.5 . . ?
HM C01Z HN 109.5 . . ?
C01D C020 H02A 109.9 . . ?
C01D C020 H02B 109.9 . . ?
C01G C020 C01D 108.9(15) . . ?
C01G C020 H02A 109.9 . . ?
C01G C020 H02B 109.9 . . ?
H02A C020 H02B 108.3 . . ?
C02C C021 C01P 109.2(16) . . ?
C02C C021 C02L 110.4(18) . . ?
C02L C021 C01P 116.6(17) . . ?
C40 C021 C01P 108.4(18) . . ?
C40 C021 C02C 107.4(18) . . ?
C40 C021 C02L 104.4(13) . . ?
C025 C023 C012 117.3(16) . . ?
C025 C023 C02I 108.5(16) . . ?
C02I C023 C012 113.5(16) . . ?
C34 C023 C012 105.2(17) . . ?
C34 C023 C025 110.5(18) . . ?
C34 C023 C02I 100.5(15) . . ?
C023 C025 H02C 109.5 . . ?
C023 C025 H02D 109.5 . . ?
C023 C025 H02E 109.5 . . ?
H02C C025 H02D 109.5 . . ?
H02C C025 H02E 109.5 . . ?
H02D C025 H02E 109.5 . . ?
C01R C026 H02F 109.5 . . ?
C01R C026 H02G 109.5 . . ?
C01R C026 H02H 109.5 . . ?
H02F C026 H02G 109.5 . . ?
H02F C026 H02H 109.5 . . ?
H02G C026 H02H 109.5 . . ?
O1 C027 H02I 109.9 . . ?
O1 C027 H02J 109.9 . . ?
H02I C027 H02J 108.3 . . ?
C10 C027 O1 109.1(18) . . ?
C10 C027 H02I 109.9 . . ?
C10 C027 H02J 109.9 . . ?
H02K C02A H02L 109.5 . . ?
H02K C02A H02M 109.5 . . ?
H02L C02A H02M 109.5 . . ?
C02G C02A H02K 109.5 . . ?
C02G C02A H02L 109.5 . . ?
C02G C02A H02M 109.5 . . ?
H02N C02B H02O 109.5 . . ?
H02N C02B H02P 109.5 . . ?
H02O C02B H02P 109.5 . . ?
C02E C02B H02N 109.5 . . ?
C02E C02B H02O 109.5 . . ?
C02E C02B H02P 109.5 . . ?
C021 C02C H02Q 109.5 . . ?
C021 C02C H02R 109.5 . . ?
C021 C02C H02S 109.5 . . ?
H02Q C02C H02R 109.5 . . ?
H02Q C02C H02S 109.5 . . ?
H02R C02C H02S 109.5 . . ?
H02T C02D H02U 109.5 . . ?
H02T C02D H02V 109.5 . . ?
H02U C02D H02V 109.5 . . ?
C02G C02D H02T 109.5 . . ?
C02G C02D H02U 109.5 . . ?
C02G C02D H02V 109.5 . . ?
C01O C02E C5 101.8(16) . . ?
C02B C02E C01O 128(2) . . ?
C02B C02E C5 99.2(14) . . ?
C02Q C02E C01O 112.8(19) . . ?
C02Q C02E C02B 108(2) . . ?
C02Q C02E C5 103(2) . . ?
C01F C02G C02D 111.2(18) . . ?
C01F C02G C02J 110.9(18) . . ?
C02A C02G C01F 111.2(19) . . ?
C02A C02G C02D 109.2(17) . . ?
C02A C02G C02J 105.1(19) . . ?
C02J C02G C02D 109.1(18) . . ?
C01X C02H H02W 110.7 . . ?
C01X C02H H02X 110.7 . . ?
C01X C02H C10 105(2) . . ?
H02W C02H H02X 108.8 . . ?
C10 C02H H02W 110.7 . . ?
C10 C02H H02X 110.7 . . ?
C023 C02I H02Y 109.5 . . ?
C023 C02I HO 109.5 . . ?
C023 C02I HP 109.5 . . ?
H02Y C02I HO 109.5 . . ?
H02Y C02I HP 109.5 . . ?
HO C02I HP 109.5 . . ?
C02G C02J H02Z 109.5 . . ?
C02G C02J HQ 109.5 . . ?
C02G C02J HR 109.5 . . ?
H02Z C02J HQ 109.5 . . ?
H02Z C02J HR 109.5 . . ?
HQ C02J HR 109.5 . . ?
C021 C02L H02 109.5 . . ?
C021 C02L HS 109.5 . . ?
C021 C02L HT 109.5 . . ?
H02 C02L HS 109.5 . . ?
H02 C02L HT 109.5 . . ?
HS C02L HT 109.5 . . ?
C02E C02Q H7AA 109.5 . . ?
C02E C02Q HU 109.5 . . ?
C02E C02Q HV 109.5 . . ?
H7AA C02Q HU 109.5 . . ?
H7AA C02Q HV 109.5 . . ?
HU C02Q HV 109.5 . . ?
C8 C7 C011 111.7(18) . . ?
C8 C7 C23 102(2) . . ?
C12 C7 C011 105.7(19) . . ?
C12 C7 C8 114(2) . . ?
C12 C7 C23 102.1(16) . . ?
C23 C7 C011 121.6(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C027 C10 C02H 102.3(19) . . ?
C027 C10 H10A 111.3 . . ?
C027 C10 H10B 111.3 . . ?
C02H C10 H10A 111.3 . . ?
C02H C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C021 C40 H40A 109.5 . . ?
C021 C40 H40B 109.5 . . ?
C021 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C023 C34 H34A 109.5 . . ?
C023 C34 H34B 109.5 . . ?
C023 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C02E C5 H5A 109.5 . . ?
C02E C5 H5B 109.5 . . ?
C02E C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.448 -0.325 0.000 1609.2 107.5 '5/2 C4 H8 O'
2 0.422 0.544 0.563 7.2 1.0 ?
3 0.578 0.456 0.438 7.2 1.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT020                     
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.229 Report 
RESPONSE: Poor and weak data
;
_vrf_PLAT342                     
;
PROBLEM: Low Bond Precision on  C-C Bonds  ...............    0.02806 Ang. 
RESPONSE: Poor and weak data
;
_vrf_RINTA01                     
;
PROBLEM: The Value of Rint is greater than 0.18   Rint given 0.229
RESPONSE: Poor and weak data
;

_audit_creation_date             2020-12-04
