# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1c
_audit_block_doi                 10.5517/ccdc.csd.cc1pwpcm
_database_code_depnum_ccdc_archive 'CCDC 1575741'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 Er2 N4 O30 Zn2, 4(C2 H3 N)'
_chemical_formula_sum            'C44 H50 Er2 N8 O30 Zn2'
_chemical_formula_weight         1636.18
_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'
Er Er -0.2586 4.9576 '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                   11.0490(10)
_cell_length_b                   11.0806(10)
_cell_length_c                   14.7671(12)
_cell_angle_alpha                83.834(7)
_cell_angle_beta                 68.566(8)
_cell_angle_gamma                64.269(9)
_cell_volume                     1513.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8670
_cell_measurement_theta_min      3.7990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10897
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.501
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   38.60   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -38.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   62.40   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -99.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega   72.00   97.20   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854 -178.0000 -150.0000 21

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   36.00   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   39.60   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   23.20   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  150.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0696125000
_diffrn_orient_matrix_UB_12      0.0479547000
_diffrn_orient_matrix_UB_13      0.0026435000
_diffrn_orient_matrix_UB_21      0.0302954000
_diffrn_orient_matrix_UB_22      0.0224555000
_diffrn_orient_matrix_UB_23      -0.0458657000
_diffrn_orient_matrix_UB_31      -0.0071729000
_diffrn_orient_matrix_UB_32      -0.0475866000
_diffrn_orient_matrix_UB_33      -0.0237086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5068
_reflns_number_total             5961
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.076
_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)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22A)
\\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C17) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C21B(0.5) C21A(0.5) C22A(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C3(H3), C14(H14), C5(H5), C4(H4)
4.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C),
 C20(H20A,H20B,H20C), C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   mixed
_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
Er1 Er -0.01370(2) 0.42116(2) 0.30424(2) 0.02943(8) Uani 1 1 d . . . . .
Zn1 Zn 0.08360(6) 0.57298(5) 0.44266(4) 0.02955(14) Uani 1 1 d . . . . .
O15 O -0.0973(4) 0.5531(3) 0.4464(2) 0.0292(8) Uani 1 1 d . . . . .
O1 O 0.1601(4) 0.4800(3) 0.3091(2) 0.0347(8) Uani 1 1 d . . . . .
O5 O 0.0153(4) 0.2951(3) 0.4376(2) 0.0326(8) Uani 1 1 d . . . . .
O3 O 0.3159(4) 0.5198(4) 0.3858(2) 0.0425(9) Uani 1 1 d . . . . .
O13 O -0.0663(4) 0.3389(4) 0.1779(3) 0.0510(10) Uani 1 1 d . . . . .
O7 O -0.0505(4) 0.2302(3) 0.6177(2) 0.0404(9) Uani 1 1 d . . . . .
O10 O -0.2711(4) 0.5441(4) 0.3361(3) 0.0505(10) Uani 1 1 d . . . . .
O12 O -0.1182(5) 0.2624(4) 0.3202(3) 0.0518(11) Uani 1 1 d . . . . .
O6 O 0.1867(4) 0.2136(3) 0.2461(3) 0.0456(9) Uani 1 1 d . . . . .
O2 O 0.1266(4) 0.4448(4) 0.1431(3) 0.0434(9) Uani 1 1 d . . . . .
O4 O 0.3213(5) 0.3705(5) 0.0098(3) 0.0672(13) Uani 1 1 d . . . . .
O9 O -0.1413(5) 0.6452(4) 0.2560(3) 0.0536(10) Uani 1 1 d . . . . .
O14 O -0.1369(6) 0.1791(4) 0.2021(4) 0.0793(15) Uani 1 1 d . . . . .
O11 O -0.3700(5) 0.7403(4) 0.2832(3) 0.0796(15) Uani 1 1 d . . . . .
O8 O 0.3468(6) 0.0011(4) 0.2188(3) 0.0882(15) Uani 1 1 d . U . . .
N1 N -0.2646(6) 0.6467(5) 0.2923(3) 0.0483(12) Uani 1 1 d . . . . .
N2 N -0.1076(5) 0.2580(5) 0.2313(4) 0.0482(12) Uani 1 1 d . . . . .
C18 C -0.0873(8) 0.2004(6) 0.7176(4) 0.069(2) Uani 1 1 d . . . . .
H18A H -0.006141 0.176061 0.737041 0.104 Uiso 1 1 calc GR . . . .
H18B H -0.114064 0.127100 0.726415 0.104 Uiso 1 1 calc GR . . . .
H18C H -0.166566 0.277914 0.756641 0.104 Uiso 1 1 calc GR . . . .
C10 C 0.0866(5) 0.1671(4) 0.4523(4) 0.0304(11) Uani 1 1 d . . . . .
C1 C 0.2948(5) 0.4516(5) 0.2502(3) 0.0329(11) Uani 1 1 d . . . . .
C13 C 0.2312(7) -0.0949(6) 0.4971(5) 0.0612(18) Uani 1 1 d . . . . .
H13 H 0.278600 -0.182560 0.512262 0.073 Uiso 1 1 calc R . . . .
C11 C 0.0550(6) 0.1271(5) 0.5495(4) 0.0358(12) Uani 1 1 d . . . . .
C15 C 0.1957(6) 0.0691(5) 0.3784(4) 0.0363(12) Uani 1 1 d . . . . .
C2 C 0.3858(5) 0.4686(5) 0.2898(4) 0.0389(12) Uani 1 1 d . . . . .
C6 C 0.3517(6) 0.4101(5) 0.1508(4) 0.0414(13) Uani 1 1 d . . . . .
C7 C 0.2551(6) 0.4103(5) 0.1031(4) 0.0414(13) Uani 1 1 d . . . . .
C9 C 0.4003(6) 0.5311(6) 0.4356(4) 0.0555(16) Uani 1 1 d . . . . .
H9A H 0.437259 0.595179 0.405316 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.478836 0.445282 0.432296 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.341429 0.560261 0.502546 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.2381(6) 0.1052(5) 0.2781(4) 0.0469(14) Uani 1 1 d . . . . .
C12 C 0.1244(7) -0.0009(5) 0.5721(4) 0.0494(15) Uani 1 1 d . . . . .
H12 H 0.100829 -0.024858 0.636432 0.059 Uiso 1 1 calc R . . . .
C3 C 0.5257(6) 0.4372(6) 0.2363(4) 0.0561(16) Uani 1 1 d . . . . .
H3 H 0.584064 0.447262 0.264251 0.067 Uiso 1 1 calc R . . . .
C14 C 0.2690(6) -0.0637(5) 0.4023(5) 0.0513(15) Uani 1 1 d . . . . .
H14 H 0.341907 -0.128644 0.353806 0.062 Uiso 1 1 calc R . . . .
C8 C 0.2336(8) 0.3697(8) -0.0430(5) 0.092(3) Uani 1 1 d . . . . .
H8A H 0.192499 0.457036 -0.066267 0.137 Uiso 1 1 calc GR . . . .
H8B H 0.158008 0.346967 -0.000353 0.137 Uiso 1 1 calc GR . . . .
H8C H 0.292252 0.304629 -0.097293 0.137 Uiso 1 1 calc GR . . . .
C5 C 0.4967(6) 0.3774(6) 0.0968(4) 0.0597(17) Uani 1 1 d . . . . .
H5 H 0.534791 0.347120 0.031655 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5826(7) 0.3895(7) 0.1383(5) 0.0691(19) Uani 1 1 d . . . . .
H4 H 0.679149 0.366098 0.101938 0.083 Uiso 1 1 calc R . . . .
C17 C 0.3984(11) 0.0251(8) 0.1161(6) 0.123(3) Uani 1 1 d . U . . .
H17A H 0.459884 -0.059137 0.078912 0.185 Uiso 1 1 calc GR . . . .
H17B H 0.451287 0.077843 0.106468 0.185 Uiso 1 1 calc GR . . . .
H17C H 0.318035 0.072520 0.095095 0.185 Uiso 1 1 calc GR . . . .
C20 C 0.5837(10) 0.0613(9) 0.3306(7) 0.120(3) Uani 1 1 d . . . . .
H20A H 0.584493 -0.025698 0.330581 0.179 Uiso 1 1 calc GR . . . .
H20B H 0.672282 0.051952 0.334279 0.179 Uiso 1 1 calc GR . . . .
H20C H 0.573279 0.102822 0.271759 0.179 Uiso 1 1 calc GR . . . .
N3 N 0.3740(7) 0.2095(6) 0.4763(6) 0.093(2) Uani 1 1 d . . . . .
C19 C 0.4653(9) 0.1434(7) 0.4134(7) 0.077(2) Uani 1 1 d . . . . .
H15 H -0.164(5) 0.612(4) 0.462(4) 0.024(15) Uiso 1 1 d . . . . .
N4 N 0.0244(17) 0.1791(13) -0.0582(9) 0.201(5) Uani 1 1 d . U . . .
C21B C 0.139(4) 0.081(3) -0.059(2) 0.149(9) Uani 0.5 1 d . U P A -1
C21A C -0.097(3) 0.153(2) -0.0538(18) 0.147(8) Uani 0.5 1 d . U P A 1
C22A C -0.191(3) 0.107(2) -0.0514(17) 0.155(9) Uani 0.5 1 d . U P A 1
H22A H -0.177015 0.028510 -0.014299 0.232 Uiso 0.5 1 calc GR . P A 1
H22B H -0.176226 0.084245 -0.116584 0.232 Uiso 0.5 1 calc GR . P A 1
H22C H -0.286554 0.174856 -0.021409 0.232 Uiso 0.5 1 calc GR . P A 1
C22B C 0.209(3) 0.013(2) -0.025(2) 0.151(9) Uani 0.5 1 d . U P A -1
H22D H 0.195825 0.056015 0.032724 0.226 Uiso 0.5 1 calc GR . P A -1
H22E H 0.306300 -0.016553 -0.068924 0.226 Uiso 0.5 1 calc GR . P A -1
H22F H 0.186624 -0.063540 -0.007910 0.226 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
Er1 Zn1 3.4754(6) . ?
Er1 O15 2.339(3) . ?
Er1 O1 2.305(3) . ?
Er1 O5 2.326(3) . ?
Er1 O13 2.503(3) . ?
Er1 O10 2.441(4) . ?
Er1 O12 2.442(3) . ?
Er1 O6 2.354(4) . ?
Er1 O2 2.378(4) . ?
Er1 O9 2.444(3) . ?
Er1 N1 2.865(5) . ?
Er1 N2 2.893(4) . ?
Zn1 Zn1 2.9354(11) 2_566 ?
Zn1 O15 2.041(3) 2_566 ?
Zn1 O15 2.084(3) . ?
Zn1 O1 2.031(3) . ?
Zn1 O5 2.053(3) 2_566 ?
Zn1 O3 2.204(3) . ?
Zn1 O7 2.194(3) 2_566 ?
O15 H15 0.71(4) . ?
O1 C1 1.333(6) . ?
O5 C10 1.330(5) . ?
O3 C2 1.385(6) . ?
O3 C9 1.431(5) . ?
O13 N2 1.254(5) . ?
O7 C18 1.422(6) . ?
O7 C11 1.383(6) . ?
O10 N1 1.262(6) . ?
O12 N2 1.278(5) . ?
O6 C16 1.213(6) . ?
O2 C7 1.215(6) . ?
O4 C7 1.319(6) . ?
O4 C8 1.452(6) . ?
O9 N1 1.262(6) . ?
O14 N2 1.218(5) . ?
O11 N1 1.219(5) . ?
O8 C16 1.337(6) . ?
O8 C17 1.452(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 C11 1.418(6) . ?
C10 C15 1.407(7) . ?
C1 C2 1.417(6) . ?
C1 C6 1.407(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(8) . ?
C13 C14 1.359(8) . ?
C11 C12 1.360(7) . ?
C15 C16 1.449(7) . ?
C15 C14 1.418(7) . ?
C2 C3 1.355(7) . ?
C6 C7 1.478(7) . ?
C6 C5 1.400(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.407(8) . ?
C14 H14 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.360(7) . ?
C4 H4 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.439(11) . ?
N3 C19 1.112(9) . ?
N4 C21B 1.26(3) . ?
N4 C21A 1.46(3) . ?
C21B C22B 1.05(3) . ?
C21A C22A 1.33(3) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 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
O15 Er1 Zn1 35.69(8) . . ?
O15 Er1 O13 149.25(13) . . ?
O15 Er1 O10 76.89(12) . . ?
O15 Er1 O12 114.47(13) . . ?
O15 Er1 O6 130.13(11) . . ?
O15 Er1 O2 128.83(12) . . ?
O15 Er1 O9 78.36(12) . . ?
O15 Er1 N1 76.62(12) . . ?
O15 Er1 N2 136.27(13) . . ?
O1 Er1 Zn1 34.11(8) . . ?
O1 Er1 O15 69.41(12) . . ?
O1 Er1 O5 86.90(11) . . ?
O1 Er1 O13 137.15(13) . . ?
O1 Er1 O10 133.97(12) . . ?
O1 Er1 O12 152.73(12) . . ?
O1 Er1 O6 81.77(12) . . ?
O1 Er1 O2 70.39(11) . . ?
O1 Er1 O9 90.38(13) . . ?
O1 Er1 N1 113.16(13) . . ?
O1 Er1 N2 152.62(13) . . ?
O5 Er1 Zn1 70.76(7) . . ?
O5 Er1 O15 66.90(11) . . ?
O5 Er1 O13 119.97(11) . . ?
O5 Er1 O10 107.94(13) . . ?
O5 Er1 O12 71.58(11) . . ?
O5 Er1 O6 71.88(11) . . ?
O5 Er1 O2 139.52(12) . . ?
O5 Er1 O9 143.78(12) . . ?
O5 Er1 N1 128.60(13) . . ?
O5 Er1 N2 95.49(12) . . ?
O13 Er1 Zn1 168.51(9) . . ?
O13 Er1 N1 77.34(12) . . ?
O13 Er1 N2 25.60(12) . . ?
O10 Er1 Zn1 109.27(9) . . ?
O10 Er1 O13 72.54(13) . . ?
O10 Er1 O12 70.52(13) . . ?
O10 Er1 O9 51.94(14) . . ?
O10 Er1 N1 25.97(13) . . ?
O10 Er1 N2 71.07(13) . . ?
O12 Er1 Zn1 139.98(8) . . ?
O12 Er1 O13 51.51(12) . . ?
O12 Er1 O9 116.88(13) . . ?
O12 Er1 N1 93.60(14) . . ?
O12 Er1 N2 26.01(12) . . ?
O6 Er1 Zn1 104.46(8) . . ?
O6 Er1 O13 76.91(12) . . ?
O6 Er1 O10 144.07(12) . . ?
O6 Er1 O12 75.84(13) . . ?
O6 Er1 O2 72.01(12) . . ?
O6 Er1 O9 143.29(13) . . ?
O6 Er1 N1 153.25(12) . . ?
O6 Er1 N2 73.19(13) . . ?
O2 Er1 Zn1 101.52(8) . . ?
O2 Er1 O13 67.81(12) . . ?
O2 Er1 O10 111.97(13) . . ?
O2 Er1 O12 115.86(12) . . ?
O2 Er1 O9 71.57(14) . . ?
O2 Er1 N1 91.60(14) . . ?
O2 Er1 N2 91.09(13) . . ?
O9 Er1 Zn1 87.19(9) . . ?
O9 Er1 O13 85.31(12) . . ?
O9 Er1 N1 25.98(13) . . ?
O9 Er1 N2 103.02(13) . . ?
N1 Er1 Zn1 99.36(9) . . ?
N1 Er1 N2 86.52(13) . . ?
N2 Er1 Zn1 165.86(10) . . ?
Er1 Zn1 Er1 130.471(17) . 2_566 ?
Zn1 Zn1 Er1 66.223(18) 2_566 . ?
Zn1 Zn1 Er1 64.25(2) 2_566 2_566 ?
O15 Zn1 Er1 101.09(9) 2_566 . ?
O15 Zn1 Er1 98.43(9) . 2_566 ?
O15 Zn1 Er1 39.23(9) 2_566 2_566 ?
O15 Zn1 Er1 40.88(10) . . ?
O15 Zn1 Zn1 45.24(9) 2_566 2_566 ?
O15 Zn1 Zn1 44.05(9) . 2_566 ?
O15 Zn1 O15 89.29(13) 2_566 . ?
O15 Zn1 O5 77.82(13) 2_566 2_566 ?
O15 Zn1 O3 93.15(14) 2_566 . ?
O15 Zn1 O3 153.15(13) . . ?
O15 Zn1 O7 102.34(13) . 2_566 ?
O15 Zn1 O7 151.89(13) 2_566 2_566 ?
O1 Zn1 Er1 153.82(9) . 2_566 ?
O1 Zn1 Er1 39.53(9) . . ?
O1 Zn1 Zn1 99.57(10) . 2_566 ?
O1 Zn1 O15 79.94(13) . . ?
O1 Zn1 O15 114.69(13) . 2_566 ?
O1 Zn1 O5 167.00(12) . 2_566 ?
O1 Zn1 O3 74.76(12) . . ?
O1 Zn1 O7 92.68(13) . 2_566 ?
O5 Zn1 Er1 38.97(8) 2_566 2_566 ?
O5 Zn1 Er1 137.99(9) 2_566 . ?
O5 Zn1 Zn1 86.82(9) 2_566 2_566 ?
O5 Zn1 O15 97.38(13) 2_566 . ?
O5 Zn1 O3 109.28(12) 2_566 . ?
O5 Zn1 O7 75.38(12) 2_566 2_566 ?
O3 Zn1 Er1 112.70(8) . . ?
O3 Zn1 Er1 100.29(8) . 2_566 ?
O3 Zn1 Zn1 132.21(10) . 2_566 ?
O7 Zn1 Er1 113.02(9) 2_566 2_566 ?
O7 Zn1 Er1 104.41(8) 2_566 . ?
O7 Zn1 Zn1 139.91(10) 2_566 2_566 ?
O7 Zn1 O3 87.81(14) 2_566 . ?
Er1 O15 H15 124(4) . . ?
Zn1 O15 Er1 107.28(14) 2_566 . ?
Zn1 O15 Er1 103.43(15) . . ?
Zn1 O15 Zn1 90.71(13) 2_566 . ?
Zn1 O15 H15 116(4) . . ?
Zn1 O15 H15 110(4) 2_566 . ?
Zn1 O1 Er1 106.36(15) . . ?
C1 O1 Er1 133.4(3) . . ?
C1 O1 Zn1 119.6(3) . . ?
Zn1 O5 Er1 107.32(12) 2_566 . ?
C10 O5 Er1 136.6(3) . . ?
C10 O5 Zn1 115.8(3) . 2_566 ?
C2 O3 Zn1 114.2(3) . . ?
C2 O3 C9 117.7(4) . . ?
C9 O3 Zn1 128.1(3) . . ?
N2 O13 Er1 94.9(3) . . ?
C18 O7 Zn1 127.7(3) . 2_566 ?
C11 O7 Zn1 111.4(3) . 2_566 ?
C11 O7 C18 117.7(4) . . ?
N1 O10 Er1 96.1(3) . . ?
N2 O12 Er1 97.1(3) . . ?
C16 O6 Er1 137.1(4) . . ?
C7 O2 Er1 131.8(3) . . ?
C7 O4 C8 117.0(5) . . ?
N1 O9 Er1 96.0(3) . . ?
C16 O8 C17 116.8(5) . . ?
O10 N1 Er1 57.9(3) . . ?
O10 N1 O9 115.9(4) . . ?
O9 N1 Er1 58.0(2) . . ?
O11 N1 Er1 177.1(4) . . ?
O11 N1 O10 122.4(6) . . ?
O11 N1 O9 121.7(6) . . ?
O13 N2 Er1 59.5(2) . . ?
O13 N2 O12 116.1(4) . . ?
O12 N2 Er1 56.9(2) . . ?
O14 N2 Er1 174.0(4) . . ?
O14 N2 O13 123.2(5) . . ?
O14 N2 O12 120.7(5) . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C10 C11 118.0(4) . . ?
O5 C10 C15 124.6(5) . . ?
C15 C10 C11 117.3(4) . . ?
O1 C1 C2 117.5(4) . . ?
O1 C1 C6 124.8(4) . . ?
C6 C1 C2 117.6(5) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C14 C13 C12 122.5(5) . . ?
O7 C11 C10 113.6(4) . . ?
C12 C11 O7 124.0(5) . . ?
C12 C11 C10 122.4(5) . . ?
C10 C15 C16 120.1(4) . . ?
C10 C15 C14 120.1(5) . . ?
C14 C15 C16 119.8(5) . . ?
O3 C2 C1 112.9(4) . . ?
C3 C2 O3 125.5(5) . . ?
C3 C2 C1 121.6(5) . . ?
C1 C6 C7 119.4(5) . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 C7 120.6(5) . . ?
O2 C7 O4 121.6(5) . . ?
O2 C7 C6 124.9(5) . . ?
O4 C7 C6 113.4(5) . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O6 C16 O8 120.5(6) . . ?
O6 C16 C15 127.7(5) . . ?
O8 C16 C15 111.8(5) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 C13 118.5(6) . . ?
C11 C12 H12 120.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C13 C14 C15 119.1(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 119.9 . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
N3 C19 C20 178.3(10) . . ?
C21B N4 C21A 118.3(18) . . ?
C22B C21B N4 153(4) . . ?
C22A C21A N4 170(2) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 C2 -160.2(3) . . . . ?
Er1 O1 C1 C6 21.9(7) . . . . ?
Er1 O5 C10 C11 -169.1(3) . . . . ?
Er1 O5 C10 C15 13.5(7) . . . . ?
Er1 O13 N2 O12 6.4(5) . . . . ?
Er1 O13 N2 O14 -173.7(5) . . . . ?
Er1 O10 N1 O9 -1.6(5) . . . . ?
Er1 O10 N1 O11 176.6(4) . . . . ?
Er1 O12 N2 O13 -6.6(5) . . . . ?
Er1 O12 N2 O14 173.5(5) . . . . ?
Er1 O6 C16 O8 171.1(4) . . . . ?
Er1 O6 C16 C15 -8.7(9) . . . . ?
Er1 O2 C7 O4 145.5(4) . . . . ?
Er1 O2 C7 C6 -35.5(8) . . . . ?
Er1 O9 N1 O10 1.6(5) . . . . ?
Er1 O9 N1 O11 -176.7(4) . . . . ?
Zn1 O1 C1 C2 9.9(6) . . . . ?
Zn1 O1 C1 C6 -168.0(4) . . . . ?
Zn1 O5 C10 C11 18.1(5) 2_566 . . . ?
Zn1 O5 C10 C15 -159.3(4) 2_566 . . . ?
Zn1 O3 C2 C1 -4.5(5) . . . . ?
Zn1 O3 C2 C3 175.2(5) . . . . ?
Zn1 O7 C11 C10 -17.3(5) 2_566 . . . ?
Zn1 O7 C11 C12 162.0(4) 2_566 . . . ?
O1 C1 C2 O3 -2.9(7) . . . . ?
O1 C1 C2 C3 177.4(5) . . . . ?
O1 C1 C6 C7 6.8(8) . . . . ?
O1 C1 C6 C5 -177.3(5) . . . . ?
O5 C10 C11 O7 0.7(6) . . . . ?
O5 C10 C11 C12 -178.6(4) . . . . ?
O5 C10 C15 C16 0.4(7) . . . . ?
O5 C10 C15 C14 177.6(4) . . . . ?
O3 C2 C3 C4 -178.2(5) . . . . ?
O7 C11 C12 C13 -178.4(5) . . . . ?
C18 O7 C11 C10 -178.6(4) . . . . ?
C18 O7 C11 C12 0.6(7) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C10 C15 C16 O6 -2.7(9) . . . . ?
C10 C15 C16 O8 177.4(5) . . . . ?
C10 C15 C14 C13 0.7(8) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C1 C6 C7 O2 0.4(8) . . . . ?
C1 C6 C7 O4 179.4(5) . . . . ?
C1 C6 C5 C4 -2.2(9) . . . . ?
C11 C10 C15 C16 -177.0(4) . . . . ?
C11 C10 C15 C14 0.2(7) . . . . ?
C15 C10 C11 O7 178.3(4) . . . . ?
C15 C10 C11 C12 -1.0(7) . . . . ?
C2 C1 C6 C7 -171.1(5) . . . . ?
C2 C1 C6 C5 4.8(8) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C6 C1 C2 O3 175.1(4) . . . . ?
C6 C1 C2 C3 -4.5(8) . . . . ?
C6 C5 C4 C3 -1.0(10) . . . . ?
C7 C6 C5 C4 173.7(6) . . . . ?
C9 O3 C2 C1 175.1(4) . . . . ?
C9 O3 C2 C3 -5.2(8) . . . . ?
C16 C15 C14 C13 177.9(5) . . . . ?
C12 C13 C14 C15 -0.9(9) . . . . ?
C14 C13 C12 C11 0.2(9) . . . . ?
C14 C15 C16 O6 -179.9(5) . . . . ?
C14 C15 C16 O8 0.3(7) . . . . ?
C8 O4 C7 O2 0.0(8) . . . . ?
C8 O4 C7 C6 -179.1(5) . . . . ?
C5 C6 C7 O2 -175.5(6) . . . . ?
C5 C6 C7 O4 3.6(8) . . . . ?
C17 O8 C16 O6 0.0(9) . . . . ?
C17 O8 C16 C15 179.9(6) . . . . ?
C21A N4 C21B C22B -93(7) . . . . ?

_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_1a
_audit_block_doi                 10.5517/ccdc.csd.cc1pwpdn
_database_code_depnum_ccdc_archive 'CCDC 1575742'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 Eu2 N4 O30 Zn2, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H44 Eu2 N6 O30 Zn2'
_chemical_formula_weight         1523.47
_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'
Eu Eu -0.1578 3.6682 '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                   11.1206(8)
_cell_length_b                   11.2718(8)
_cell_length_c                   13.3306(11)
_cell_angle_alpha                74.493(7)
_cell_angle_beta                 72.689(7)
_cell_angle_gamma                62.178(7)
_cell_volume                     1394.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3542
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      28.5170
_cell_measurement_theta_min      3.6860
_shelx_estimated_absorpt_T_max   0.543
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    3.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9529
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         3.491
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -14.00   25.00   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00    8.50   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  -30.0000 17

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00   26.00   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega  -44.00   34.00   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   -5.00   41.50   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   38.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00   78.50   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   29.00   83.00   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000  150.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0526767000
_diffrn_orient_matrix_UB_12      -0.0672376000
_diffrn_orient_matrix_UB_13      0.0000392000
_diffrn_orient_matrix_UB_21      -0.0185955000
_diffrn_orient_matrix_UB_22      -0.0057839000
_diffrn_orient_matrix_UB_23      -0.0443839000
_diffrn_orient_matrix_UB_31      0.0479945000
_diffrn_orient_matrix_UB_32      0.0250644000
_diffrn_orient_matrix_UB_33      -0.0347830000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4729
_reflns_number_total             5469
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.862
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.073
_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)+(0.0448P)²+1.9463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19B)
\\sim Ueq, Uanis(C20B) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3. Others
 Fixed Sof: C19A(0.5) C20A(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C19B(0.5)
 C20B(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C3(H3), C4(H4), C12(H12), C14(H14)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C),
 C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_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
Eu1 Eu 0.22973(3) -0.03904(2) 0.78862(2) 0.02007(10) Uani 1 1 d . . . . .
Zn1 Zn -0.09068(6) -0.01898(6) 0.94703(4) 0.02013(14) Uani 1 1 d . . . . .
O8 O -0.2770(4) 0.1142(4) 0.8765(3) 0.0274(8) Uani 1 1 d . . . . .
O13 O 0.4212(4) -0.2119(4) 0.6737(3) 0.0331(9) Uani 1 1 d . . . . .
O1 O 0.1767(4) 0.1040(3) 0.9135(3) 0.0241(8) Uani 1 1 d . . . . .
O15 O 0.1154(4) -0.1091(3) 0.9571(3) 0.0201(7) Uani 1 1 d . . . . .
O5 O -0.0131(4) 0.0457(3) 0.7940(3) 0.0220(7) Uani 1 1 d . . . . .
O12 O 0.2491(4) -0.2594(4) 0.7659(3) 0.0370(10) Uani 1 1 d . . . . .
O3 O 0.3244(6) 0.3239(5) 0.6387(3) 0.0549(13) Uani 1 1 d . . . . .
O9 O 0.4173(4) -0.2041(4) 0.8845(3) 0.0370(10) Uani 1 1 d . . . . .
O4 O 0.0998(4) 0.1883(4) 1.0957(3) 0.0312(9) Uani 1 1 d . . . . .
O6 O 0.1824(4) 0.0090(4) 0.6133(3) 0.0338(9) Uani 1 1 d . . . . .
O2 O 0.2367(4) 0.1722(4) 0.6965(3) 0.0356(10) Uani 1 1 d . . . . .
O10 O 0.4638(4) -0.0444(4) 0.7739(3) 0.0375(10) Uani 1 1 d . . . . .
O14 O 0.4146(6) -0.3963(4) 0.6602(4) 0.0590(15) Uani 1 1 d . . . . .
O7 O 0.1164(5) 0.1276(5) 0.4641(3) 0.0490(12) Uani 1 1 d . . . . .
O11 O 0.6276(5) -0.2170(6) 0.8440(4) 0.0742(18) Uani 1 1 d . . . . .
N2 N 0.3627(5) -0.2922(5) 0.6991(4) 0.0348(11) Uani 1 1 d . . . . .
N1 N 0.5065(5) -0.1566(6) 0.8341(4) 0.0397(12) Uani 1 1 d . . . . .
C8 C 0.3618(10) 0.2894(9) 0.5318(5) 0.070(3) Uani 1 1 d . . . . .
H8A H 0.404115 0.345333 0.482623 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.279768 0.304510 0.510760 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.426045 0.195639 0.532035 0.105 Uiso 1 1 calc GR . . . .
C7 C 0.2616(6) 0.2556(6) 0.7153(5) 0.0344(13) Uani 1 1 d . . . . .
C1 C 0.1861(5) 0.2188(5) 0.9104(4) 0.0242(11) Uani 1 1 d . . . . .
C6 C 0.2324(6) 0.2933(6) 0.8182(4) 0.0315(13) Uani 1 1 d . . . . .
C2 C 0.1489(6) 0.2686(6) 1.0081(4) 0.0290(12) Uani 1 1 d . . . . .
C5 C 0.2452(6) 0.4104(6) 0.8261(5) 0.0362(14) Uani 1 1 d . . . . .
H5 H 0.278314 0.459364 0.765635 0.043 Uiso 1 1 calc R . . . .
C16 C 0.0889(6) 0.0891(6) 0.5686(4) 0.0296(12) Uani 1 1 d . . . . .
C13 C -0.2959(7) 0.2769(7) 0.5986(5) 0.0455(16) Uani 1 1 d . . . . .
H13 H -0.361165 0.333149 0.556646 0.055 Uiso 1 1 calc R . . . .
C3 C 0.1599(7) 0.3802(6) 1.0146(5) 0.0385(14) Uani 1 1 d . . . . .
H3 H 0.135170 0.409562 1.079638 0.046 Uiso 1 1 calc R . . . .
C9 C 0.0593(6) 0.2300(6) 1.1973(4) 0.0362(14) Uani 1 1 d . . . . .
H9A H -0.017823 0.317712 1.196735 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.135777 0.234714 1.212790 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.032658 0.165530 1.250772 0.054 Uiso 1 1 calc GR . . . .
C4 C 0.2086(7) 0.4500(7) 0.9226(5) 0.0416(15) Uani 1 1 d . . . . .
H4 H 0.216719 0.526930 0.926834 0.050 Uiso 1 1 calc R . . . .
C18 C -0.4089(6) 0.1026(7) 0.9129(5) 0.0403(15) Uani 1 1 d . . . . .
H18A H -0.421989 0.067049 0.861140 0.061 Uiso 1 1 calc GR . . . .
H18B H -0.483236 0.190593 0.922242 0.061 Uiso 1 1 calc GR . . . .
H18C H -0.408234 0.042661 0.979420 0.061 Uiso 1 1 calc GR . . . .
C11 C -0.2457(6) 0.1595(5) 0.7691(4) 0.0280(12) Uani 1 1 d . . . . .
C12 C -0.3409(7) 0.2408(6) 0.7071(5) 0.0392(14) Uani 1 1 d . . . . .
H12 H -0.435285 0.272200 0.736830 0.047 Uiso 1 1 calc R . . . .
C15 C -0.0577(6) 0.1487(6) 0.6171(4) 0.0306(12) Uani 1 1 d . . . . .
C10 C -0.0990(6) 0.1163(5) 0.7271(4) 0.0250(11) Uani 1 1 d . . . . .
C14 C -0.1591(7) 0.2316(6) 0.5535(5) 0.0408(15) Uani 1 1 d . . . . .
H14 H -0.131318 0.254720 0.480820 0.049 Uiso 1 1 calc R . . . .
C17 C 0.2628(7) 0.0679(8) 0.4118(5) 0.0545(19) Uani 1 1 d . . . . .
H17A H 0.275255 0.116338 0.341227 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.290796 -0.025587 0.408302 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.318306 0.073841 0.451747 0.082 Uiso 1 1 calc GR . . . .
N3 N 0.2076(9) -0.3690(7) 1.0910(6) 0.075(2) Uani 1 1 d . U . . .
C19A C 0.2132(17) -0.4273(15) 1.1788(12) 0.054(4) Uani 0.5 1 d . U P A 1
C20A C 0.230(2) -0.5073(18) 1.2849(13) 0.080(5) Uani 0.5 1 d . U P A 1
H20A H 0.285150 -0.601520 1.278314 0.120 Uiso 0.5 1 calc GR . P A 1
H20B H 0.140499 -0.495445 1.328562 0.120 Uiso 0.5 1 calc GR . P A 1
H20C H 0.275567 -0.477053 1.316885 0.120 Uiso 0.5 1 calc GR . P A 1
C19B C 0.3426(19) -0.4159(17) 1.0732(13) 0.062(4) Uani 0.5 1 d . U P A -1
C20B C 0.4919(18) -0.4683(17) 1.0749(14) 0.075(5) Uani 0.5 1 d . U P A -1
H20D H 0.545770 -0.539087 1.031635 0.112 Uiso 0.5 1 calc GR . P A -1
H20E H 0.505347 -0.503825 1.146597 0.112 Uiso 0.5 1 calc GR . P A -1
H20F H 0.521056 -0.395926 1.047463 0.112 Uiso 0.5 1 calc GR . P A -1
H15 H 0.142(7) -0.193(7) 0.998(5) 0.050(19) Uiso 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
Eu1 Zn1 3.4974(7) . ?
Eu1 O13 2.542(4) . ?
Eu1 O1 2.384(3) . ?
Eu1 O15 2.361(3) . ?
Eu1 O5 2.393(3) . ?
Eu1 O12 2.485(4) . ?
Eu1 O9 2.478(4) . ?
Eu1 O6 2.413(4) . ?
Eu1 O2 2.395(4) . ?
Eu1 O10 2.524(4) . ?
Eu1 N2 2.931(5) . ?
Eu1 N1 2.910(5) . ?
Zn1 Zn1 3.0115(11) 2_557 ?
Zn1 O8 2.221(4) . ?
Zn1 O1 2.034(3) 2_557 ?
Zn1 O15 2.050(3) 2_557 ?
Zn1 O15 2.059(4) . ?
Zn1 O5 2.045(3) . ?
Zn1 O4 2.185(4) 2_557 ?
O8 C18 1.458(6) . ?
O8 C11 1.381(6) . ?
O13 N2 1.270(6) . ?
O1 C1 1.335(6) . ?
O15 H15 0.92(7) . ?
O5 C10 1.326(6) . ?
O12 N2 1.263(6) . ?
O3 C8 1.465(8) . ?
O3 C7 1.334(7) . ?
O9 N1 1.276(6) . ?
O4 C2 1.413(6) . ?
O4 C9 1.428(7) . ?
O6 C16 1.206(7) . ?
O2 C7 1.197(7) . ?
O10 N1 1.262(6) . ?
O14 N2 1.221(6) . ?
O7 C16 1.331(6) . ?
O7 C17 1.463(8) . ?
O11 N1 1.224(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 C6 1.445(8) . ?
C1 C6 1.398(7) . ?
C1 C2 1.427(7) . ?
C6 C5 1.426(8) . ?
C2 C3 1.346(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.359(9) . ?
C16 C15 1.453(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.397(9) . ?
C13 C14 1.353(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C4 H4 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 C12 1.361(8) . ?
C11 C10 1.440(8) . ?
C12 H12 0.9300 . ?
C15 C10 1.401(7) . ?
C15 C14 1.423(8) . ?
C14 H14 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N3 C19A 1.183(15) . ?
N3 C19B 1.306(18) . ?
C19A C20A 1.47(2) . ?
C19A C19B 1.71(2) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C19B C20B 1.48(2) . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 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
O13 Eu1 Zn1 132.70(8) . . ?
O13 Eu1 N2 25.58(12) . . ?
O13 Eu1 N1 63.50(14) . . ?
O1 Eu1 Zn1 75.33(8) . . ?
O1 Eu1 O13 145.83(12) . . ?
O1 Eu1 O5 89.38(12) . . ?
O1 Eu1 O12 145.28(12) . . ?
O1 Eu1 O9 85.02(13) . . ?
O1 Eu1 O6 132.29(13) . . ?
O1 Eu1 O2 70.17(12) . . ?
O1 Eu1 O10 78.22(13) . . ?
O1 Eu1 N2 156.48(13) . . ?
O1 Eu1 N1 83.15(14) . . ?
O15 Eu1 Zn1 34.76(9) . . ?
O15 Eu1 O13 120.89(12) . . ?
O15 Eu1 O1 68.45(11) . . ?
O15 Eu1 O5 69.32(12) . . ?
O15 Eu1 O12 77.86(12) . . ?
O15 Eu1 O9 74.68(12) . . ?
O15 Eu1 O6 131.60(12) . . ?
O15 Eu1 O2 134.65(12) . . ?
O15 Eu1 O10 118.11(13) . . ?
O15 Eu1 N2 99.82(12) . . ?
O15 Eu1 N1 97.95(13) . . ?
O5 Eu1 Zn1 34.61(8) . . ?
O5 Eu1 O13 124.78(12) . . ?
O5 Eu1 O12 86.41(13) . . ?
O5 Eu1 O9 143.04(12) . . ?
O5 Eu1 O6 68.29(12) . . ?
O5 Eu1 O2 92.67(13) . . ?
O5 Eu1 O10 160.76(13) . . ?
O5 Eu1 N2 105.88(13) . . ?
O5 Eu1 N1 166.98(12) . . ?
O12 Eu1 Zn1 81.93(9) . . ?
O12 Eu1 O13 50.88(12) . . ?
O12 Eu1 O10 112.14(14) . . ?
O12 Eu1 N2 25.30(12) . . ?
O12 Eu1 N1 93.67(15) . . ?
O9 Eu1 Zn1 109.26(9) . . ?
O9 Eu1 O13 68.40(13) . . ?
O9 Eu1 O12 78.06(14) . . ?
O9 Eu1 O10 51.22(13) . . ?
O9 Eu1 N2 71.99(14) . . ?
O9 Eu1 N1 25.83(13) . . ?
O6 Eu1 Zn1 100.79(9) . . ?
O6 Eu1 O13 69.21(13) . . ?
O6 Eu1 O12 77.26(14) . . ?
O6 Eu1 O9 137.56(14) . . ?
O6 Eu1 O10 109.58(13) . . ?
O6 Eu1 N2 70.92(14) . . ?
O6 Eu1 N1 124.43(13) . . ?
O2 Eu1 Zn1 115.92(10) . . ?
O2 Eu1 O13 103.75(13) . . ?
O2 Eu1 O12 144.41(13) . . ?
O2 Eu1 O9 119.20(14) . . ?
O2 Eu1 O6 69.48(14) . . ?
O2 Eu1 O10 69.39(14) . . ?
O2 Eu1 N2 125.40(13) . . ?
O2 Eu1 N1 94.77(15) . . ?
O10 Eu1 Zn1 148.54(10) . . ?
O10 Eu1 O13 68.51(13) . . ?
O10 Eu1 N2 90.72(14) . . ?
O10 Eu1 N1 25.61(13) . . ?
N2 Eu1 Zn1 107.15(10) . . ?
N1 Eu1 Zn1 132.52(10) . . ?
N1 Eu1 N2 78.29(15) . . ?
Eu1 Zn1 Eu1 129.054(17) . 2_557 ?
Zn1 Zn1 Eu1 64.40(2) 2_557 2_557 ?
Zn1 Zn1 Eu1 64.65(2) 2_557 . ?
O8 Zn1 Eu1 116.83(9) . . ?
O8 Zn1 Eu1 99.88(9) . 2_557 ?
O8 Zn1 Zn1 136.37(10) . 2_557 ?
O1 Zn1 Eu1 41.15(10) 2_557 2_557 ?
O1 Zn1 Eu1 142.08(11) 2_557 . ?
O1 Zn1 Zn1 92.28(10) 2_557 2_557 ?
O1 Zn1 O8 100.72(14) 2_557 . ?
O1 Zn1 O15 81.64(13) 2_557 2_557 ?
O1 Zn1 O15 101.72(14) 2_557 . ?
O1 Zn1 O5 169.22(14) 2_557 . ?
O1 Zn1 O4 76.07(13) 2_557 2_557 ?
O15 Zn1 Eu1 40.60(9) 2_557 2_557 ?
O15 Zn1 Eu1 97.12(9) . 2_557 ?
O15 Zn1 Eu1 97.52(9) 2_557 . ?
O15 Zn1 Eu1 40.84(9) . . ?
O15 Zn1 Zn1 42.75(9) . 2_557 ?
O15 Zn1 Zn1 42.98(10) 2_557 2_557 ?
O15 Zn1 O8 157.56(13) . . ?
O15 Zn1 O8 97.76(14) 2_557 . ?
O15 Zn1 O15 85.72(14) 2_557 . ?
O15 Zn1 O4 157.70(13) 2_557 2_557 ?
O15 Zn1 O4 98.55(14) . 2_557 ?
O5 Zn1 Eu1 41.65(10) . . ?
O5 Zn1 Eu1 148.87(10) . 2_557 ?
O5 Zn1 Zn1 97.37(10) . 2_557 ?
O5 Zn1 O8 75.46(13) . . ?
O5 Zn1 O15 108.73(13) . 2_557 ?
O5 Zn1 O15 82.42(13) . . ?
O5 Zn1 O4 93.54(14) . 2_557 ?
O4 Zn1 Eu1 99.94(10) 2_557 . ?
O4 Zn1 Eu1 117.14(9) 2_557 2_557 ?
O4 Zn1 Zn1 137.00(11) 2_557 2_557 ?
O4 Zn1 O8 86.63(15) 2_557 . ?
C18 O8 Zn1 124.3(3) . . ?
C11 O8 Zn1 113.5(3) . . ?
C11 O8 C18 115.0(4) . . ?
N2 O13 Eu1 94.6(3) . . ?
Zn1 O1 Eu1 104.71(13) 2_557 . ?
C1 O1 Eu1 136.2(3) . . ?
C1 O1 Zn1 119.1(3) . 2_557 ?
Eu1 O15 H15 129(4) . . ?
Zn1 O15 Eu1 104.40(14) . . ?
Zn1 O15 Eu1 105.00(13) 2_557 . ?
Zn1 O15 Zn1 94.28(14) 2_557 . ?
Zn1 O15 H15 114(4) . . ?
Zn1 O15 H15 104(4) 2_557 . ?
Zn1 O5 Eu1 103.74(13) . . ?
C10 O5 Eu1 137.3(3) . . ?
C10 O5 Zn1 119.0(3) . . ?
N2 O12 Eu1 97.5(3) . . ?
C7 O3 C8 116.1(5) . . ?
N1 O9 Eu1 96.4(3) . . ?
C2 O4 Zn1 113.8(3) . 2_557 ?
C2 O4 C9 117.0(4) . . ?
C9 O4 Zn1 129.2(3) . 2_557 ?
C16 O6 Eu1 136.4(4) . . ?
C7 O2 Eu1 135.6(4) . . ?
N1 O10 Eu1 94.6(3) . . ?
C16 O7 C17 115.6(5) . . ?
O13 N2 Eu1 59.8(3) . . ?
O12 N2 Eu1 57.2(2) . . ?
O12 N2 O13 117.0(4) . . ?
O14 N2 Eu1 177.9(5) . . ?
O14 N2 O13 121.1(5) . . ?
O14 N2 O12 121.9(5) . . ?
O9 N1 Eu1 57.8(3) . . ?
O10 N1 Eu1 59.8(3) . . ?
O10 N1 O9 116.9(5) . . ?
O11 N1 Eu1 171.8(5) . . ?
O11 N1 O9 121.5(5) . . ?
O11 N1 O10 121.7(5) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C7 C6 112.2(5) . . ?
O2 C7 O3 121.3(6) . . ?
O2 C7 C6 126.5(5) . . ?
O1 C1 C6 124.7(5) . . ?
O1 C1 C2 118.1(4) . . ?
C6 C1 C2 117.2(5) . . ?
C1 C6 C7 120.5(5) . . ?
C1 C6 C5 119.4(5) . . ?
C5 C6 C7 120.0(5) . . ?
O4 C2 C1 112.6(4) . . ?
C3 C2 O4 124.5(5) . . ?
C3 C2 C1 122.9(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
O6 C16 O7 119.7(5) . . ?
O6 C16 C15 126.5(5) . . ?
O7 C16 C15 113.9(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.2(6) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C4 C3 122.3(6) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C11 C10 113.3(4) . . ?
C12 C11 O8 125.1(5) . . ?
C12 C11 C10 121.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(6) . . ?
C11 C12 H12 120.2 . . ?
C10 C15 C16 118.9(5) . . ?
C10 C15 C14 120.1(5) . . ?
C14 C15 C16 120.8(5) . . ?
O5 C10 C11 118.1(4) . . ?
O5 C10 C15 124.9(5) . . ?
C15 C10 C11 116.9(5) . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
O7 C17 H17A 109.5 . . ?
O7 C17 H17B 109.5 . . ?
O7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19A N3 C19B 87.0(12) . . ?
N3 C19A C20A 175.8(17) . . ?
N3 C19A C19B 49.5(9) . . ?
C20A C19A C19B 126.9(15) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N3 C19B C19A 43.5(8) . . ?
N3 C19B C20B 169.0(17) . . ?
C20B C19B C19A 126.7(14) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O13 N2 O12 -2.1(5) . . . . ?
Eu1 O13 N2 O14 177.9(5) . . . . ?
Eu1 O1 C1 C6 2.4(8) . . . . ?
Eu1 O1 C1 C2 -176.4(3) . . . . ?
Eu1 O5 C10 C11 -172.8(3) . . . . ?
Eu1 O5 C10 C15 9.5(8) . . . . ?
Eu1 O12 N2 O13 2.2(5) . . . . ?
Eu1 O12 N2 O14 -177.8(5) . . . . ?
Eu1 O9 N1 O10 9.9(5) . . . . ?
Eu1 O9 N1 O11 -170.3(6) . . . . ?
Eu1 O6 C16 O7 151.1(4) . . . . ?
Eu1 O6 C16 C15 -30.9(9) . . . . ?
Eu1 O2 C7 O3 145.7(5) . . . . ?
Eu1 O2 C7 C6 -33.2(9) . . . . ?
Eu1 O10 N1 O9 -9.7(5) . . . . ?
Eu1 O10 N1 O11 170.6(6) . . . . ?
Zn1 O8 C11 C12 179.2(5) . . . . ?
Zn1 O8 C11 C10 -3.1(5) . . . . ?
Zn1 O1 C1 C6 -174.5(4) 2_557 . . . ?
Zn1 O1 C1 C2 6.7(6) 2_557 . . . ?
Zn1 O5 C10 C11 8.1(6) . . . . ?
Zn1 O5 C10 C15 -169.6(4) . . . . ?
Zn1 O4 C2 C1 -1.7(6) 2_557 . . . ?
Zn1 O4 C2 C3 178.1(5) 2_557 . . . ?
O8 C11 C12 C13 -178.4(5) . . . . ?
O8 C11 C10 O5 -2.8(7) . . . . ?
O8 C11 C10 C15 175.0(4) . . . . ?
O1 C1 C6 C7 6.1(9) . . . . ?
O1 C1 C6 C5 -176.5(5) . . . . ?
O1 C1 C2 O4 -2.9(7) . . . . ?
O1 C1 C2 C3 177.2(5) . . . . ?
O3 C7 C6 C1 -170.4(5) . . . . ?
O3 C7 C6 C5 12.2(8) . . . . ?
O4 C2 C3 C4 -179.5(5) . . . . ?
O6 C16 C15 C10 2.4(9) . . . . ?
O6 C16 C15 C14 -173.6(6) . . . . ?
O2 C7 C6 C1 8.5(10) . . . . ?
O2 C7 C6 C5 -168.9(6) . . . . ?
O7 C16 C15 C10 -179.5(5) . . . . ?
O7 C16 C15 C14 4.6(8) . . . . ?
C8 O3 C7 O2 -0.7(10) . . . . ?
C8 O3 C7 C6 178.3(6) . . . . ?
C7 C6 C5 C4 175.7(6) . . . . ?
C1 C6 C5 C4 -1.8(9) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C6 C1 C2 O4 178.2(5) . . . . ?
C6 C1 C2 C3 -1.6(9) . . . . ?
C6 C5 C4 C3 0.5(10) . . . . ?
C2 C1 C6 C7 -175.1(5) . . . . ?
C2 C1 C6 C5 2.3(8) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C16 C15 C10 O5 7.6(8) . . . . ?
C16 C15 C10 C11 -170.2(5) . . . . ?
C16 C15 C14 C13 174.3(6) . . . . ?
C9 O4 C2 C1 -179.8(5) . . . . ?
C9 O4 C2 C3 0.1(8) . . . . ?
C18 O8 C11 C12 27.5(8) . . . . ?
C18 O8 C11 C10 -154.8(5) . . . . ?
C12 C13 C14 C15 -1.8(10) . . . . ?
C12 C11 C10 O5 175.0(5) . . . . ?
C12 C11 C10 C15 -7.1(8) . . . . ?
C10 C11 C12 C13 4.1(9) . . . . ?
C10 C15 C14 C13 -1.5(9) . . . . ?
C14 C13 C12 C11 0.5(10) . . . . ?
C14 C15 C10 O5 -176.5(5) . . . . ?
C14 C15 C10 C11 5.8(8) . . . . ?
C17 O7 C16 O6 -0.7(8) . . . . ?
C17 O7 C16 C15 -178.9(5) . . . . ?
N3 C19A C19B C20B 173(2) . . . . ?
C19A N3 C19B C20B -30(8) . . . . ?
C20A C19A C19B N3 177.3(19) . . . . ?
C20A C19A C19B C20B -10(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_1e
_database_code_depnum_ccdc_archive 'CCDC 1577169'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 N4 Nd2 O30 Zn2, C4 H6 N2'
_chemical_formula_sum            'C40 H44 N6 Nd2 O30 Zn2'
_chemical_formula_weight         1508.03
_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                   11.1988(12)
_cell_length_b                   11.2992(14)
_cell_length_c                   13.3744(14)
_cell_angle_alpha                74.797(10)
_cell_angle_beta                 72.700(9)
_cell_angle_gamma                62.097(12)
_cell_volume                     1412.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      24.1480
_cell_measurement_theta_min      3.6530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.35
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9130
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.471
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   25.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000  120.0000 20

#__ type_ start__ end____ width___ exp.time_
  2 omega -101.00  -72.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  178.0000  150.0000 19

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   14.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -38.0000  120.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   91.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   72.0000   11.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega   -6.00   40.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   77.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   98.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   19.0000  -60.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0022597000
_diffrn_orient_matrix_UB_12      0.0622451000
_diffrn_orient_matrix_UB_13      -0.0268648000
_diffrn_orient_matrix_UB_21      -0.0600981000
_diffrn_orient_matrix_UB_22      0.0353086000
_diffrn_orient_matrix_UB_23      0.0362350000
_diffrn_orient_matrix_UB_31      0.0417665000
_diffrn_orient_matrix_UB_32      -0.0058411000
_diffrn_orient_matrix_UB_33      0.0334341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3977
_reflns_number_total             5536
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.037
_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)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H15-O15
 0.9 with sigma of 0.02
 Zn1-H15
 2.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19B) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(C20A) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C19B) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C19B(0.5) C19A(0.5) C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C5(H5), C13(H13), C3(H3), C4(H4)
5.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C),
 C20B(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.73205(5) 0.95877(5) 0.28795(3) 0.02331(16) Uani 1 1 d . . . . .
Zn1 Zn 0.58875(10) 1.02187(9) 0.55302(6) 0.0228(2) Uani 1 1 d D . . . .
O5 O 0.6760(6) 1.1062(5) 0.4147(4) 0.0256(13) Uani 1 1 d . . . . .
O15 O 0.6158(6) 0.8897(5) 0.4593(4) 0.0230(12) Uani 1 1 d D . . . .
O1 O 0.4853(6) 1.0425(5) 0.2937(4) 0.0240(12) Uani 1 1 d . . . . .
O2 O 0.6800(6) 1.0099(7) 0.1120(4) 0.0370(15) Uani 1 1 d . . . . .
O7 O 0.5956(7) 1.1921(6) 0.5963(4) 0.0359(15) Uani 1 1 d . . . . .
O6 O 0.7400(7) 1.1731(6) 0.1969(4) 0.0381(15) Uani 1 1 d . . . . .
O10 O 0.9227(7) 0.7834(6) 0.1721(5) 0.0387(15) Uani 1 1 d . . . . .
O9 O 0.7534(7) 0.7334(6) 0.2640(5) 0.0409(16) Uani 1 1 d . . . . .
O13 O 0.9685(7) 0.9510(7) 0.2741(5) 0.0435(17) Uani 1 1 d . . . . .
N1 N 0.8642(9) 0.7022(8) 0.1967(6) 0.0379(19) Uani 1 1 d . . . . .
C10 C 0.6858(9) 1.2207(8) 0.4127(6) 0.0263(19) Uani 1 1 d . . . . .
O11 O 0.9185(9) 0.5977(7) 0.1583(6) 0.071(3) Uani 1 1 d . . . . .
O8 O 0.8281(9) 1.3232(8) 0.1426(5) 0.059(2) Uani 1 1 d . . . . .
N2 N 1.0111(9) 0.8390(10) 0.3315(6) 0.046(2) Uani 1 1 d . . . . .
C15 C 0.6473(9) 1.2708(9) 0.5094(6) 0.030(2) Uani 1 1 d . . . . .
C7 C 0.5854(10) 1.0884(9) 0.0694(7) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.6124(8) 1.1276(8) -0.0351(5) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.5559(10) 1.2352(10) 0.6983(7) 0.040(2) Uani 1 1 d . . . . .
H18A H 0.484162 1.325686 0.696201 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.634352 1.233145 0.715351 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.522824 1.175417 0.751185 0.059 Uiso 1 1 calc GR . . . .
O12 O 0.9231(7) 0.7915(7) 0.3829(5) 0.0433(17) Uani 1 1 d . . . . .
C1 C 0.4020(10) 1.1111(8) 0.2265(6) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6589(11) 1.3828(9) 0.5165(7) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.632809 1.412711 0.581411 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7448(11) 1.4095(9) 0.3300(8) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.777103 1.458397 0.269747 0.053 Uiso 1 1 calc R . . . .
C5 C 0.3405(11) 1.2288(10) 0.0552(8) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.367638 1.252429 -0.017084 0.054 Uiso 1 1 calc R . . . .
C6 C 0.4429(10) 1.1439(9) 0.1176(6) 0.034(2) Uani 1 1 d . . . . .
C11 C 0.7330(10) 1.2948(9) 0.3208(7) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.7093(11) 1.4506(10) 0.4268(7) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.719733 1.525840 0.431348 0.053 Uiso 1 1 calc R . . . .
O14 O 1.1323(9) 0.7770(11) 0.3405(7) 0.095(3) Uani 1 1 d . . . . .
C16 C 0.7657(11) 1.2548(10) 0.2183(7) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.7573(12) 1.0716(13) -0.0891(8) 0.061(3) Uani 1 1 d . . . . .
H8A H 0.763933 1.101115 -0.163888 0.092 Uiso 1 1 calc GR . . . .
H8B H 0.795216 0.974507 -0.075475 0.092 Uiso 1 1 calc GR . . . .
H8C H 0.807854 1.102270 -0.063378 0.092 Uiso 1 1 calc GR . . . .
C17 C 0.8630(15) 1.2898(13) 0.0363(8) 0.075(4) Uani 1 1 d . . . . .
H17A H 0.894386 1.352589 -0.013871 0.112 Uiso 1 1 calc GR . . . .
H17B H 0.782733 1.295216 0.019612 0.112 Uiso 1 1 calc GR . . . .
H17C H 0.934685 1.199590 0.033323 0.112 Uiso 1 1 calc GR . . . .
O3 O 0.2242(6) 1.1094(6) 0.3777(4) 0.0321(14) Uani 1 1 d . . . . .
C2 C 0.2541(10) 1.1559(9) 0.2708(7) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.0932(10) 1.0999(11) 0.4146(8) 0.046(3) Uani 1 1 d . . . . .
H9A H 0.080722 1.060995 0.364816 0.069 Uiso 1 1 calc GR . . . .
H9B H 0.019728 1.188658 0.421183 0.069 Uiso 1 1 calc GR . . . .
H9C H 0.092206 1.043683 0.482262 0.069 Uiso 1 1 calc GR . . . .
C3 C 0.1580(11) 1.2373(11) 0.2098(8) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.064186 1.267066 0.239360 0.057 Uiso 1 1 calc R . . . .
C4 C 0.2037(12) 1.2753(11) 0.1009(7) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.138893 1.333287 0.059556 0.064 Uiso 1 1 calc R . . . .
N3 N 0.2938(13) 1.3650(12) 0.4061(9) 0.084(3) Uani 1 1 d . U . . .
C19B C 0.286(3) 1.424(2) 0.3187(18) 0.057(6) Uani 0.5 1 d . U P A 2
C19A C 0.159(3) 1.413(3) 0.4247(19) 0.064(6) Uani 0.5 1 d . U P A 1
C20B C 0.274(3) 1.505(2) 0.2097(16) 0.068(7) Uani 0.5 1 d . U P A 2
H20A H 0.230917 1.475117 0.175580 0.102 Uiso 0.5 1 calc GR . P A 2
H20B H 0.364414 1.492218 0.168470 0.102 Uiso 0.5 1 calc GR . P A 2
H20C H 0.219187 1.599347 0.215764 0.102 Uiso 0.5 1 calc GR . P A 2
C20A C 0.008(3) 1.465(3) 0.426(2) 0.090(9) Uani 0.5 1 d . U P A 1
H20D H -0.009560 1.510747 0.357271 0.135 Uiso 0.5 1 calc GR . P A 1
H20E H -0.044884 1.526977 0.476851 0.135 Uiso 0.5 1 calc GR . P A 1
H20F H -0.017397 1.390624 0.445749 0.135 Uiso 0.5 1 calc GR . P A 1
H15 H 0.661(8) 0.8008(17) 0.483(4) 0.03(2) Uiso 1 1 d 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
Nd1 Zn1 3.5274(11) 2_676 ?
Nd1 O5 2.432(5) . ?
Nd1 O15 2.407(5) . ?
Nd1 O1 2.450(5) . ?
Nd1 O2 2.449(5) . ?
Nd1 O6 2.439(6) . ?
Nd1 O10 2.563(6) . ?
Nd1 O9 2.542(6) . ?
Nd1 O13 2.559(6) . ?
Nd1 N1 2.974(7) . ?
Nd1 N2 2.941(8) . ?
Nd1 O12 2.517(6) . ?
Zn1 Zn1 3.0283(17) 2_676 ?
Zn1 O5 2.039(5) . ?
Zn1 O15 2.066(6) 2_676 ?
Zn1 O15 2.056(5) . ?
Zn1 O1 2.047(5) 2_676 ?
Zn1 O7 2.188(5) . ?
Zn1 O3 2.230(6) 2_676 ?
O5 C10 1.341(9) . ?
O1 C1 1.317(9) . ?
O2 C7 1.204(10) . ?
O7 C15 1.421(10) . ?
O7 C18 1.442(9) . ?
O6 C16 1.205(10) . ?
O10 N1 1.287(9) . ?
O9 N1 1.251(9) . ?
O13 N2 1.250(10) . ?
N1 O11 1.220(9) . ?
C10 C15 1.415(11) . ?
C10 C11 1.407(11) . ?
O8 C16 1.336(10) . ?
O8 C17 1.459(11) . ?
N2 O12 1.277(10) . ?
N2 O14 1.229(11) . ?
C15 C14 1.360(12) . ?
C7 O4 1.338(10) . ?
C7 C6 1.421(13) . ?
O4 C8 1.461(12) . ?
C1 C6 1.396(11) . ?
C1 C2 1.462(13) . ?
C14 C13 1.365(12) . ?
C12 C11 1.403(12) . ?
C12 C13 1.374(12) . ?
C5 C6 1.432(12) . ?
C5 C4 1.362(14) . ?
C11 C16 1.445(12) . ?
O3 C2 1.385(10) . ?
O3 C9 1.448(10) . ?
C2 C3 1.368(12) . ?
C3 C4 1.415(13) . ?
N3 C19B 1.19(2) . ?
N3 C19A 1.31(3) . ?
C19B C20B 1.51(3) . ?
C19A C20A 1.50(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
O5 Nd1 Zn1 75.29(13) . 2_676 ?
O5 Nd1 O1 89.48(18) . . ?
O5 Nd1 O2 131.1(2) . . ?
O5 Nd1 O6 69.38(18) . . ?
O5 Nd1 O10 146.77(19) . . ?
O5 Nd1 O9 145.51(19) . . ?
O5 Nd1 O13 78.7(2) . . ?
O5 Nd1 N1 157.2(2) . . ?
O5 Nd1 N2 84.2(2) . . ?
O5 Nd1 O12 85.8(2) . . ?
O15 Nd1 Zn1 34.65(13) . 2_676 ?
O15 Nd1 O5 68.07(17) . . ?
O15 Nd1 O1 69.05(17) . . ?
O15 Nd1 O2 131.16(19) . . ?
O15 Nd1 O6 133.88(19) . . ?
O15 Nd1 O10 120.98(18) . . ?
O15 Nd1 O9 78.42(19) . . ?
O15 Nd1 O13 117.63(19) . . ?
O15 Nd1 N1 100.01(19) . . ?
O15 Nd1 N2 98.3(2) . . ?
O15 Nd1 O12 75.3(2) . . ?
O1 Nd1 Zn1 34.45(11) . 2_676 ?
O1 Nd1 O10 123.74(18) . . ?
O1 Nd1 O9 85.9(2) . . ?
O1 Nd1 O13 161.97(19) . . ?
O1 Nd1 N1 104.7(2) . . ?
O1 Nd1 N2 167.30(19) . . ?
O1 Nd1 O12 143.08(18) . . ?
O2 Nd1 Zn1 99.89(14) . 2_676 ?
O2 Nd1 O1 67.26(18) . . ?
O2 Nd1 O10 70.1(2) . . ?
O2 Nd1 O9 77.8(2) . . ?
O2 Nd1 O13 110.7(2) . . ?
O2 Nd1 N1 71.6(2) . . ?
O2 Nd1 N2 124.9(2) . . ?
O2 Nd1 O12 138.2(2) . . ?
O6 Nd1 Zn1 116.25(16) . 2_676 ?
O6 Nd1 O1 93.8(2) . . ?
O6 Nd1 O2 70.0(2) . . ?
O6 Nd1 O10 104.4(2) . . ?
O6 Nd1 O9 145.0(2) . . ?
O6 Nd1 O13 69.4(2) . . ?
O6 Nd1 N1 126.0(2) . . ?
O6 Nd1 N2 94.3(2) . . ?
O6 Nd1 O12 118.4(2) . . ?
O10 Nd1 Zn1 131.90(13) . 2_676 ?
O10 Nd1 N1 25.51(19) . . ?
O10 Nd1 N2 63.4(2) . . ?
O9 Nd1 Zn1 81.89(15) . 2_676 ?
O9 Nd1 O10 50.1(2) . . ?
O9 Nd1 O13 111.5(2) . . ?
O9 Nd1 N1 24.65(19) . . ?
O9 Nd1 N2 93.1(2) . . ?
O13 Nd1 Zn1 148.45(14) . 2_676 ?
O13 Nd1 O10 68.9(2) . . ?
O13 Nd1 N1 91.0(2) . . ?
O13 Nd1 N2 25.1(2) . . ?
N1 Nd1 Zn1 106.42(15) . 2_676 ?
N2 Nd1 Zn1 132.88(16) . 2_676 ?
N2 Nd1 N1 78.3(2) . . ?
O12 Nd1 Zn1 109.66(15) . 2_676 ?
O12 Nd1 O10 68.2(2) . . ?
O12 Nd1 O9 77.8(2) . . ?
O12 Nd1 O13 50.4(2) . . ?
O12 Nd1 N1 72.1(2) . . ?
O12 Nd1 N2 25.6(2) . . ?
Nd1 Zn1 Nd1 129.25(3) 2_676 . ?
Zn1 Zn1 Nd1 64.82(3) 2_676 2_676 ?
Zn1 Zn1 Nd1 64.43(3) 2_676 . ?
O5 Zn1 Nd1 41.75(14) . . ?
O5 Zn1 Nd1 142.68(16) . 2_676 ?
O5 Zn1 Zn1 93.13(14) . 2_676 ?
O5 Zn1 O15 101.8(2) . 2_676 ?
O5 Zn1 O15 82.8(2) . . ?
O5 Zn1 O1 167.9(2) . 2_676 ?
O5 Zn1 O7 75.9(2) . . ?
O5 Zn1 O3 99.6(2) . 2_676 ?
O15 Zn1 Nd1 96.70(14) 2_676 . ?
O15 Zn1 Nd1 41.49(14) 2_676 2_676 ?
O15 Zn1 Nd1 41.15(14) . . ?
O15 Zn1 Nd1 97.23(16) . 2_676 ?
O15 Zn1 Zn1 42.84(16) . 2_676 ?
O15 Zn1 Zn1 42.59(14) 2_676 2_676 ?
O15 Zn1 O15 85.4(2) . 2_676 ?
O15 Zn1 O7 158.7(2) . . ?
O15 Zn1 O7 99.0(2) 2_676 . ?
O15 Zn1 O3 97.0(2) . 2_676 ?
O15 Zn1 O3 158.6(2) 2_676 2_676 ?
O1 Zn1 Nd1 42.60(15) 2_676 2_676 ?
O1 Zn1 Nd1 148.92(15) 2_676 . ?
O1 Zn1 Zn1 98.25(15) 2_676 2_676 ?
O1 Zn1 O15 84.0(2) 2_676 2_676 ?
O1 Zn1 O15 108.4(2) 2_676 . ?
O1 Zn1 O7 92.8(2) 2_676 . ?
O1 Zn1 O3 75.0(2) 2_676 2_676 ?
O7 Zn1 Nd1 99.79(17) . 2_676 ?
O7 Zn1 Nd1 117.56(15) . . ?
O7 Zn1 Zn1 137.64(18) . 2_676 ?
O7 Zn1 O3 86.4(2) . 2_676 ?
O3 Zn1 Nd1 117.32(15) 2_676 2_676 ?
O3 Zn1 Nd1 99.05(15) 2_676 . ?
O3 Zn1 Zn1 135.92(15) 2_676 2_676 ?
Zn1 O5 Nd1 104.3(2) . . ?
C10 O5 Nd1 136.6(5) . . ?
C10 O5 Zn1 119.0(5) . . ?
Zn1 O15 Nd1 103.9(2) 2_676 . ?
Zn1 O15 Nd1 104.6(2) . . ?
Zn1 O15 Zn1 94.6(2) . 2_676 ?
Zn1 O1 Nd1 102.95(19) 2_676 . ?
C1 O1 Nd1 136.4(5) . . ?
C1 O1 Zn1 120.6(5) . 2_676 ?
C7 O2 Nd1 136.8(6) . . ?
C15 O7 Zn1 113.8(5) . . ?
C15 O7 C18 116.2(6) . . ?
C18 O7 Zn1 130.0(5) . . ?
C16 O6 Nd1 134.7(6) . . ?
N1 O10 Nd1 95.4(5) . . ?
N1 O9 Nd1 97.4(5) . . ?
N2 O13 Nd1 94.8(5) . . ?
O10 N1 Nd1 59.1(4) . . ?
O9 N1 Nd1 57.9(4) . . ?
O9 N1 O10 116.9(7) . . ?
O11 N1 Nd1 179.3(7) . . ?
O11 N1 O10 120.5(8) . . ?
O11 N1 O9 122.5(8) . . ?
O5 C10 C15 118.3(7) . . ?
O5 C10 C11 124.5(7) . . ?
C11 C10 C15 117.2(7) . . ?
C16 O8 C17 115.4(8) . . ?
O13 N2 Nd1 60.1(4) . . ?
O13 N2 O12 117.5(8) . . ?
O12 N2 Nd1 58.3(4) . . ?
O14 N2 Nd1 171.3(8) . . ?
O14 N2 O13 122.0(9) . . ?
O14 N2 O12 120.5(9) . . ?
C10 C15 O7 112.7(7) . . ?
C14 C15 O7 124.5(7) . . ?
C14 C15 C10 122.8(8) . . ?
O2 C7 O4 118.7(9) . . ?
O2 C7 C6 127.1(8) . . ?
O4 C7 C6 114.3(8) . . ?
C7 O4 C8 116.6(8) . . ?
N2 O12 Nd1 96.1(5) . . ?
O1 C1 C6 125.6(9) . . ?
O1 C1 C2 116.6(7) . . ?
C6 C1 C2 117.7(8) . . ?
C15 C14 C13 119.0(9) . . ?
C13 C12 C11 120.8(8) . . ?
C4 C5 C6 120.6(9) . . ?
C7 C6 C5 120.8(8) . . ?
C1 C6 C7 119.5(8) . . ?
C1 C6 C5 119.6(9) . . ?
C10 C11 C16 120.4(7) . . ?
C12 C11 C10 119.0(8) . . ?
C12 C11 C16 120.6(8) . . ?
C14 C13 C12 121.1(9) . . ?
O6 C16 O8 120.5(8) . . ?
O6 C16 C11 127.4(8) . . ?
O8 C16 C11 112.1(8) . . ?
C2 O3 Zn1 113.6(5) . 2_676 ?
C2 O3 C9 115.1(7) . . ?
C9 O3 Zn1 125.1(5) . 2_676 ?
O3 C2 C1 113.5(7) . . ?
C3 C2 C1 121.5(8) . . ?
C3 C2 O3 125.0(9) . . ?
C2 C3 C4 118.9(10) . . ?
C5 C4 C3 121.5(9) . . ?
N3 C19B C20B 177(2) . . ?
N3 C19A C20A 170(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_2b
_audit_block_doi                 10.5517/ccdc.csd.cc1pwpjs
_database_code_depnum_ccdc_archive 'CCDC 1575746'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H56 N2 Nd2 O36 Zn4, 4(C2 H3 N)'
_chemical_formula_sum            'C56 H68 N6 Nd2 O36 Zn4'
_chemical_formula_weight         1951.12
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2896(5)
_cell_length_b                   18.4936(5)
_cell_length_c                   19.2391(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.957(2)
_cell_angle_gamma                90
_cell_volume                     7811.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5496
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.0050
_cell_measurement_theta_min      3.4320
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.35
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   94.55   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   38.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   72.00  102.45   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   99.00   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00   -1.00   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -38.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega  -14.00   13.30   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000 -180.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0015424000
_diffrn_orient_matrix_UB_12      0.0187441000
_diffrn_orient_matrix_UB_13      -0.0317872000
_diffrn_orient_matrix_UB_21      -0.0070816000
_diffrn_orient_matrix_UB_22      -0.0324432000
_diffrn_orient_matrix_UB_23      -0.0193810000
_diffrn_orient_matrix_UB_31      -0.0314826000
_diffrn_orient_matrix_UB_32      0.0082241000
_diffrn_orient_matrix_UB_33      -0.0038370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6267
_reflns_number_total             7676
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.303
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.116
_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)+(0.0582P)²+33.6942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, H3 of C3, All C(H,H,H,H,H) groups
 At 1.2 times of:
  H4 of C4, H12 of C12, H14 of C14, H5 of C5, H13 of C13
2. Restrained distances
 C28A-N4A
 1.1 with sigma of 0.02
 H9-O9
 0.96 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(N4B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(N4A) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: N4A(0.5) N4B(0.5) H27A(0.5) H27B(0.5) H27C(0.5) H27D(0.5)
 H27E(0.5) H27F(0.5) C28A(0.5) C28B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C27(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.63739(2) 0.35482(2) 0.26763(2) 0.02155(11) Uani 1 1 d . . . . .
Zn1 Zn 0.55945(3) 0.42969(3) 0.39586(3) 0.02397(16) Uani 1 1 d . . . . .
Zn2 Zn 0.56344(3) 0.24920(3) 0.38015(3) 0.02611(17) Uani 1 1 d . . . . .
O1 O 0.63810(16) 0.4460(2) 0.35817(19) 0.0235(8) Uani 1 1 d . . . . .
O2 O 0.61533(16) 0.5010(2) 0.4742(2) 0.0272(8) Uani 1 1 d . . . . .
O3 O 0.69906(16) 0.4610(2) 0.2466(2) 0.0292(9) Uani 1 1 d . . . . .
O4 O 0.7786(2) 0.5350(3) 0.2632(2) 0.0531(14) Uani 1 1 d . . . . .
O5 O 0.64883(16) 0.2619(2) 0.3599(2) 0.0275(8) Uani 1 1 d . . . . .
O6 O 0.61616(19) 0.1486(2) 0.4207(2) 0.0376(10) Uani 1 1 d . . . . .
O7 O 0.74311(18) 0.3494(2) 0.3359(2) 0.0370(10) Uani 1 1 d . . . . .
O8 O 0.83599(19) 0.3082(3) 0.3746(3) 0.0531(13) Uani 1 1 d . . . . .
O9 O 0.55006(15) 0.34476(19) 0.3307(2) 0.0219(8) Uani 1 1 d D . . . .
H9 H 0.5111(19) 0.333(4) 0.304(4) 0.08(3) Uiso 1 1 d D . . . .
O10 O 0.54260(19) 0.2666(2) 0.4746(2) 0.0367(10) Uani 1 1 d . . . . .
O11 O 0.5344(2) 0.3861(2) 0.4802(2) 0.0413(11) Uani 1 1 d . . . . .
O12 O 0.6542(2) 0.3472(2) 0.1412(2) 0.0388(11) Uani 1 1 d . . . . .
O13 O 0.7032(2) 0.2667(3) 0.2106(3) 0.0462(12) Uani 1 1 d . . . . .
O14 O 0.6994(4) 0.2597(4) 0.0964(4) 0.103(3) Uani 1 1 d . U . . .
O15 O 0.50608(16) 0.5093(2) 0.3562(2) 0.0292(9) Uani 1 1 d . . . . .
O16 O 0.43767(16) 0.4348(2) 0.2978(2) 0.0266(8) Uani 1 1 d . . . . .
O17 O 0.50065(17) 0.1803(2) 0.3373(2) 0.0309(9) Uani 1 1 d . . . . .
O18 O 0.43516(16) 0.2653(2) 0.2918(2) 0.0290(9) Uani 1 1 d . . . . .
N1 N 0.6865(3) 0.2910(3) 0.1488(3) 0.0506(16) Uani 1 1 d . . . . .
C1 C 0.6749(2) 0.4992(3) 0.3855(3) 0.0282(12) Uani 1 1 d . . . . .
C2 C 0.6649(2) 0.5307(3) 0.4505(3) 0.0290(13) Uani 1 1 d . . . . .
C3 C 0.7017(3) 0.5835(4) 0.4845(4) 0.0469(18) Uani 1 1 d . . . . .
H3 H 0.694443 0.602176 0.527193 0.070 Uiso 1 1 calc R . . . .
C4 C 0.7503(4) 0.6090(5) 0.4546(4) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.775874 0.644441 0.477617 0.078 Uiso 1 1 calc R . . . .
C5 C 0.7605(3) 0.5817(5) 0.3908(4) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.792835 0.599360 0.371057 0.070 Uiso 1 1 calc R . . . .
C6 C 0.7223(3) 0.5270(3) 0.3550(3) 0.0342(14) Uani 1 1 d . . . . .
C7 C 0.7318(3) 0.5035(3) 0.2845(3) 0.0330(14) Uani 1 1 d . . . . .
C8 C 0.6029(3) 0.5246(4) 0.5409(3) 0.0409(16) Uani 1 1 d . . . . .
H8A H 0.598340 0.576232 0.540499 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.636018 0.511036 0.577432 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.565995 0.502448 0.549736 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.7879(4) 0.5169(5) 0.1925(4) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.755572 0.537228 0.158661 0.101 Uiso 1 1 calc GR . . . .
H9B H 0.788121 0.465333 0.187179 0.101 Uiso 1 1 calc GR . . . .
H9C H 0.826192 0.536295 0.184840 0.101 Uiso 1 1 calc GR . . . .
C10 C 0.6943(2) 0.2224(3) 0.3956(3) 0.0280(12) Uani 1 1 d . . . . .
C11 C 0.6783(3) 0.1598(3) 0.4309(3) 0.0310(13) Uani 1 1 d . . . . .
C12 C 0.7210(3) 0.1168(4) 0.4708(3) 0.0394(15) Uani 1 1 d . . . . .
H12 H 0.709230 0.076898 0.494575 0.047 Uiso 1 1 calc R . . . .
C13 C 0.7824(3) 0.1339(4) 0.4753(4) 0.0490(18) Uani 1 1 d . . . . .
H13 H 0.811848 0.104770 0.501761 0.059 Uiso 1 1 calc R . . . .
C14 C 0.7998(3) 0.1935(4) 0.4410(4) 0.0428(16) Uani 1 1 d . . . . .
H14 H 0.840981 0.204380 0.444556 0.051 Uiso 1 1 calc R . . . .
C15 C 0.7563(2) 0.2379(4) 0.4007(3) 0.0323(13) Uani 1 1 d . . . . .
C16 C 0.7757(2) 0.3028(4) 0.3673(3) 0.0334(14) Uani 1 1 d . . . . .
C17 C 0.5940(3) 0.0861(4) 0.4517(5) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.606449 0.087772 0.501972 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.610334 0.043407 0.433459 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.550349 0.084957 0.440394 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.8574(3) 0.3732(5) 0.3411(5) 0.072(3) Uani 1 1 d . U . . .
H18A H 0.840874 0.373098 0.291552 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.901113 0.372650 0.347373 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.844231 0.415842 0.362486 0.108 Uiso 1 1 calc GR . . . .
C19 C 0.5261(3) 0.3233(4) 0.5008(3) 0.0353(14) Uani 1 1 d . . . . .
C20 C 0.4938(5) 0.3155(5) 0.5624(5) 0.078(3) Uani 1 1 d . . . . .
H20A H 0.496675 0.360093 0.588343 0.117 Uiso 1 1 calc GR . . . .
H20B H 0.512334 0.277394 0.592502 0.117 Uiso 1 1 calc GR . . . .
H20C H 0.451764 0.304214 0.545760 0.117 Uiso 1 1 calc GR . . . .
C21 C 0.4493(2) 0.2001(3) 0.3035(3) 0.0261(12) Uani 1 1 d . . . . .
C22 C 0.4047(3) 0.1416(3) 0.2754(4) 0.0397(15) Uani 1 1 d . . . . .
H22A H 0.412561 0.125630 0.230314 0.060 Uiso 1 1 calc GR . . . .
H22B H 0.364006 0.160233 0.270219 0.060 Uiso 1 1 calc GR . . . .
H22C H 0.409177 0.101613 0.307685 0.060 Uiso 1 1 calc GR . . . .
C23 C 0.4572(2) 0.4968(3) 0.3135(3) 0.0260(12) Uani 1 1 d . . . . .
C24 C 0.4224(3) 0.5617(3) 0.2824(3) 0.0365(14) Uani 1 1 d . . . . .
H24A H 0.404424 0.551878 0.234329 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.449489 0.602242 0.283994 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.390835 0.572724 0.309052 0.055 Uiso 1 1 calc GR . . . .
N2 N 0.8591(10) 0.3564(11) 0.1333(12) 0.223(8) Uani 1 1 d . U . . .
C25 C 0.8538(6) 0.2220(7) 0.1815(8) 0.119(4) Uani 1 1 d . U . . .
H25A H 0.845227 0.187725 0.143629 0.179 Uiso 1 1 calc GR . . . .
H25B H 0.823993 0.217317 0.211785 0.179 Uiso 1 1 calc GR . . . .
H25C H 0.893617 0.212902 0.208139 0.179 Uiso 1 1 calc GR . . . .
C26 C 0.8517(8) 0.2904(12) 0.1545(10) 0.153(6) Uani 1 1 d . U . . .
N4A N 1.0078(14) 0.5527(17) 0.5822(17) 0.164(11) Uani 0.5 1 d D U P A 1
N4B N 0.9373(6) 0.5152(8) 0.4234(8) 0.065(4) Uani 0.5 1 d . U P A -1
C27 C 0.9291(6) 0.6315(8) 0.4878(9) 0.115(4) Uani 1 1 d . U . . .
H27A H 0.900694 0.663048 0.459279 0.172 Uiso 0.5 1 calc GR . P B -1
H27B H 0.968181 0.654595 0.498159 0.172 Uiso 0.5 1 calc GR . P B -1
H27C H 0.914839 0.621217 0.531122 0.172 Uiso 0.5 1 calc GR . P B -1
H27D H 0.918667 0.674689 0.510810 0.172 Uiso 0.5 1 calc GR . P C 1
H27E H 0.892787 0.604178 0.471369 0.172 Uiso 0.5 1 calc GR . P C 1
H27F H 0.948201 0.644318 0.448524 0.4(4) Uiso 0.5 1 calc GR . P C 1
C28A C 0.9740(18) 0.585(2) 0.541(2) 0.171(15) Uani 0.5 1 d D U P A 1
C28B C 0.9342(7) 0.5658(10) 0.4507(9) 0.053(4) Uani 0.5 1 d . U 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
Nd1 Zn1 3.5362(7) . ?
Nd1 Zn2 3.5287(7) . ?
Nd1 O1 2.422(4) . ?
Nd1 O3 2.470(4) . ?
Nd1 O5 2.452(4) . ?
Nd1 O7 2.493(4) . ?
Nd1 O9 2.473(4) . ?
Nd1 O12 2.528(4) . ?
Nd1 O13 2.563(4) . ?
Nd1 O16 2.417(4) 2_655 ?
Nd1 O18 2.455(4) 2_655 ?
Nd1 N1 2.947(5) . ?
Zn1 O1 2.032(3) . ?
Zn1 O2 2.217(4) . ?
Zn1 O9 1.998(4) . ?
Zn1 O11 1.977(4) . ?
Zn1 O15 1.962(4) . ?
Zn2 O5 2.021(4) . ?
Zn2 O6 2.266(4) . ?
Zn2 O9 2.004(4) . ?
Zn2 O10 1.978(4) . ?
Zn2 O17 1.966(4) . ?
O1 C1 1.329(7) . ?
O2 C2 1.381(6) . ?
O2 C8 1.428(7) . ?
O3 C7 1.223(7) . ?
O4 C7 1.321(7) . ?
O4 C9 1.450(8) . ?
O5 C10 1.338(6) . ?
O6 C11 1.381(7) . ?
O6 C17 1.427(7) . ?
O7 C16 1.217(7) . ?
O8 C16 1.331(7) . ?
O8 C18 1.481(9) . ?
O9 H9 0.95(2) . ?
O10 C19 1.245(7) . ?
O11 C19 1.252(8) . ?
O12 N1 1.257(7) . ?
O13 N1 1.266(7) . ?
O14 N1 1.238(8) . ?
O15 C23 1.267(6) . ?
O16 C23 1.245(7) . ?
O17 C21 1.268(7) . ?
O18 C21 1.257(7) . ?
C1 C2 1.430(8) . ?
C1 C6 1.393(8) . ?
C2 C3 1.368(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.421(9) . ?
C6 C7 1.474(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.418(8) . ?
C10 C15 1.399(8) . ?
C11 C12 1.370(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(8) . ?
C15 C16 1.461(9) . ?
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 1.496(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.505(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.497(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N2 C26 1.31(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.37(2) . ?
N4A C28A 1.154(19) . ?
N4B C28B 1.08(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C27 C28A 1.57(4) . ?
C27 C28B 1.42(2) . ?
C28A C28B 1.85(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
Zn2 Nd1 Zn1 56.687(15) . . ?
O1 Nd1 Zn1 33.76(8) . . ?
O1 Nd1 Zn2 83.67(8) . . ?
O1 Nd1 O3 68.26(12) . . ?
O1 Nd1 O5 88.86(13) . . ?
O1 Nd1 O7 76.20(14) . . ?
O1 Nd1 O9 66.87(12) . . ?
O1 Nd1 O12 138.33(13) . . ?
O1 Nd1 O13 144.82(14) . . ?
O1 Nd1 O18 136.59(12) . 2_655 ?
O1 Nd1 N1 151.58(15) . . ?
O3 Nd1 Zn1 99.04(9) . . ?
O3 Nd1 Zn2 150.75(9) . . ?
O3 Nd1 O7 67.43(13) . . ?
O3 Nd1 O9 130.36(12) . . ?
O3 Nd1 O12 73.00(13) . . ?
O3 Nd1 O13 93.43(14) . . ?
O3 Nd1 N1 84.23(16) . . ?
O5 Nd1 Zn1 76.78(9) . . ?
O5 Nd1 Zn2 33.81(8) . . ?
O5 Nd1 O3 133.19(12) . . ?
O5 Nd1 O7 67.67(13) . . ?
O5 Nd1 O9 65.41(12) . . ?
O5 Nd1 O12 130.04(13) . . ?
O5 Nd1 O13 82.46(14) . . ?
O5 Nd1 O18 80.93(13) . 2_655 ?
O5 Nd1 N1 105.98(15) . . ?
O7 Nd1 Zn1 100.49(11) . . ?
O7 Nd1 Zn2 98.85(10) . . ?
O7 Nd1 O12 102.72(15) . . ?
O7 Nd1 O13 68.95(15) . . ?
O7 Nd1 N1 87.04(17) . . ?
O9 Nd1 Zn1 33.23(9) . . ?
O9 Nd1 Zn2 33.52(8) . . ?
O9 Nd1 O7 119.41(13) . . ?
O9 Nd1 O12 136.76(14) . . ?
O9 Nd1 O13 136.03(14) . . ?
O9 Nd1 N1 141.30(16) . . ?
O12 Nd1 Zn1 149.95(10) . . ?
O12 Nd1 Zn2 136.23(10) . . ?
O12 Nd1 O13 50.32(14) . . ?
O12 Nd1 N1 25.09(14) . . ?
O13 Nd1 Zn1 159.12(11) . . ?
O13 Nd1 Zn2 105.86(11) . . ?
O13 Nd1 N1 25.36(15) . . ?
O16 Nd1 Zn1 75.17(9) 2_655 . ?
O16 Nd1 Zn2 107.65(9) 2_655 . ?
O16 Nd1 O1 82.31(12) 2_655 . ?
O16 Nd1 O3 77.47(12) 2_655 . ?
O16 Nd1 O5 141.41(12) 2_655 . ?
O16 Nd1 O7 143.60(13) 2_655 . ?
O16 Nd1 O9 76.63(12) 2_655 . ?
O16 Nd1 O12 74.81(13) 2_655 . ?
O16 Nd1 O13 124.22(14) 2_655 . ?
O16 Nd1 O18 80.17(13) 2_655 2_655 ?
O16 Nd1 N1 99.07(15) 2_655 . ?
O18 Nd1 Zn1 103.05(9) 2_655 . ?
O18 Nd1 Zn2 64.70(9) 2_655 . ?
O18 Nd1 O3 143.18(13) 2_655 . ?
O18 Nd1 O7 134.80(14) 2_655 . ?
O18 Nd1 O9 70.55(12) 2_655 . ?
O18 Nd1 O12 73.11(14) 2_655 . ?
O18 Nd1 O13 75.60(14) 2_655 . ?
O18 Nd1 N1 70.82(16) 2_655 . ?
N1 Nd1 Zn1 172.45(13) . . ?
N1 Nd1 Zn2 122.01(12) . . ?
O1 Zn1 Nd1 41.48(10) . . ?
O1 Zn1 O2 74.73(14) . . ?
O2 Zn1 Nd1 114.92(9) . . ?
O9 Zn1 Nd1 42.72(10) . . ?
O9 Zn1 O1 84.03(15) . . ?
O9 Zn1 O2 151.64(14) . . ?
O11 Zn1 Nd1 130.97(13) . . ?
O11 Zn1 O1 137.46(18) . . ?
O11 Zn1 O2 83.65(16) . . ?
O11 Zn1 O9 100.40(16) . . ?
O15 Zn1 Nd1 111.11(12) . . ?
O15 Zn1 O1 104.62(15) . . ?
O15 Zn1 O2 92.87(15) . . ?
O15 Zn1 O9 110.79(15) . . ?
O15 Zn1 O11 112.76(18) . . ?
O5 Zn2 Nd1 42.46(11) . . ?
O5 Zn2 O6 73.29(15) . . ?
O6 Zn2 Nd1 113.37(11) . . ?
O9 Zn2 Nd1 42.95(10) . . ?
O9 Zn2 O5 82.77(15) . . ?
O9 Zn2 O6 155.95(15) . . ?
O10 Zn2 Nd1 133.01(13) . . ?
O10 Zn2 O5 122.45(17) . . ?
O10 Zn2 O6 90.42(18) . . ?
O10 Zn2 O9 104.64(17) . . ?
O17 Zn2 Nd1 118.43(12) . . ?
O17 Zn2 O5 128.35(17) . . ?
O17 Zn2 O6 84.33(16) . . ?
O17 Zn2 O9 109.64(15) . . ?
O17 Zn2 O10 103.14(17) . . ?
Zn1 O1 Nd1 104.76(14) . . ?
C1 O1 Nd1 136.6(3) . . ?
C1 O1 Zn1 118.6(3) . . ?
C2 O2 Zn1 113.5(3) . . ?
C2 O2 C8 117.8(4) . . ?
C8 O2 Zn1 128.3(3) . . ?
C7 O3 Nd1 134.8(4) . . ?
C7 O4 C9 116.0(5) . . ?
Zn2 O5 Nd1 103.73(15) . . ?
C10 O5 Nd1 136.8(3) . . ?
C10 O5 Zn2 119.5(3) . . ?
C11 O6 Zn2 111.9(3) . . ?
C11 O6 C17 118.3(5) . . ?
C17 O6 Zn2 127.8(4) . . ?
C16 O7 Nd1 135.9(4) . . ?
C16 O8 C18 114.3(5) . . ?
Nd1 O9 H9 118(5) . . ?
Zn1 O9 Nd1 104.05(14) . . ?
Zn1 O9 Zn2 113.88(18) . . ?
Zn1 O9 H9 120(5) . . ?
Zn2 O9 Nd1 103.53(15) . . ?
Zn2 O9 H9 96(5) . . ?
C19 O10 Zn2 129.9(4) . . ?
C19 O11 Zn1 135.7(4) . . ?
N1 O12 Nd1 96.4(4) . . ?
N1 O13 Nd1 94.5(3) . . ?
C23 O15 Zn1 120.7(4) . . ?
C23 O16 Nd1 150.6(4) . 2_655 ?
C21 O17 Zn2 122.8(4) . . ?
C21 O18 Nd1 148.8(4) . 2_655 ?
O12 N1 Nd1 58.5(3) . . ?
O12 N1 O13 118.1(5) . . ?
O13 N1 Nd1 60.1(3) . . ?
O14 N1 Nd1 171.2(6) . . ?
O14 N1 O12 120.1(6) . . ?
O14 N1 O13 121.7(6) . . ?
O1 C1 C2 118.0(5) . . ?
O1 C1 C6 124.6(5) . . ?
C6 C1 C2 117.4(5) . . ?
O2 C2 C1 112.4(5) . . ?
C3 C2 O2 125.0(5) . . ?
C3 C2 C1 122.6(5) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 C7 121.2(5) . . ?
C5 C6 C7 119.1(5) . . ?
O3 C7 O4 121.3(6) . . ?
O3 C7 C6 124.9(5) . . ?
O4 C7 C6 113.7(5) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C11 117.5(5) . . ?
O5 C10 C15 125.1(5) . . ?
C15 C10 C11 117.5(5) . . ?
O6 C11 C10 112.6(5) . . ?
C12 C11 O6 125.1(6) . . ?
C12 C11 C10 122.3(6) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(6) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(6) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C16 120.1(5) . . ?
C14 C15 C10 120.0(6) . . ?
C14 C15 C16 119.8(5) . . ?
O7 C16 O8 120.2(6) . . ?
O7 C16 C15 127.1(5) . . ?
O8 C16 C15 112.7(5) . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C19 O11 125.7(6) . . ?
O10 C19 C20 117.2(6) . . ?
O11 C19 C20 117.1(6) . . ?
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 . . ?
O17 C21 C22 117.3(5) . . ?
O18 C21 O17 123.0(5) . . ?
O18 C21 C22 119.7(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O15 C23 C24 116.1(5) . . ?
O16 C23 O15 123.4(5) . . ?
O16 C23 C24 120.4(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N2 C26 C25 171(2) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27A C27 H27D 64.6 . . ?
H27A C27 H27E 72.4 . . ?
H27A C27 H27F 74.8 . . ?
H27B C27 H27C 109.5 . . ?
H27B C27 H27D 79.5 . . ?
H27B C27 H27E 170.2 . . ?
H27B C27 H27F 62.7 . . ?
H27C C27 H27D 67.9 . . ?
H27C C27 H27E 78.2 . . ?
H27C C27 H27F 172.2 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C28A C27 H27A 173.9 . . ?
C28A C27 H27B 69.8 . . ?
C28A C27 H27C 65.8 . . ?
C28A C27 H27D 109.5 . . ?
C28A C27 H27E 109.5 . . ?
C28A C27 H27F 109.5 . . ?
C28B C27 H27A 109.5 . . ?
C28B C27 H27B 109.5 . . ?
C28B C27 H27C 109.5 . . ?
C28B C27 H27D 170.8 . . ?
C28B C27 H27E 61.4 . . ?
C28B C27 H27F 74.3 . . ?
C28B C27 C28A 76.2(18) . . ?
N4A C28A C27 178(4) . . ?
N4A C28A C28B 134(4) . . ?
C27 C28A C28B 48.4(13) . . ?
N4B C28B C27 178.4(18) . . ?
N4B C28B C28A 124(2) . . ?
C27 C28B C28A 55.4(14) . . ?

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 -165.8(4) . . . . ?
Nd1 O1 C1 C6 14.9(9) . . . . ?
Nd1 O3 C7 O4 150.4(5) . . . . ?
Nd1 O3 C7 C6 -32.4(9) . . . . ?
Nd1 O5 C10 C11 -162.5(4) . . . . ?
Nd1 O5 C10 C15 17.4(9) . . . . ?
Nd1 O7 C16 O8 153.1(5) . . . . ?
Nd1 O7 C16 C15 -27.4(10) . . . . ?
Nd1 O12 N1 O13 -7.7(7) . . . . ?
Nd1 O12 N1 O14 169.9(7) . . . . ?
Nd1 O13 N1 O12 7.6(6) . . . . ?
Nd1 O13 N1 O14 -170.0(8) . . . . ?
Nd1 O16 C23 O15 -179.0(4) 2_655 . . . ?
Nd1 O16 C23 C24 1.6(10) 2_655 . . . ?
Nd1 O18 C21 O17 172.5(4) 2_655 . . . ?
Nd1 O18 C21 C22 -6.3(10) 2_655 . . . ?
Zn1 O1 C1 C2 14.6(7) . . . . ?
Zn1 O1 C1 C6 -164.7(5) . . . . ?
Zn1 O2 C2 C1 -10.1(6) . . . . ?
Zn1 O2 C2 C3 171.0(5) . . . . ?
Zn1 O11 C19 O10 13.3(11) . . . . ?
Zn1 O11 C19 C20 -167.0(6) . . . . ?
Zn1 O15 C23 O16 5.0(7) . . . . ?
Zn1 O15 C23 C24 -175.6(4) . . . . ?
Zn2 O5 C10 C11 17.5(7) . . . . ?
Zn2 O5 C10 C15 -162.6(5) . . . . ?
Zn2 O6 C11 C10 -16.9(6) . . . . ?
Zn2 O6 C11 C12 162.6(5) . . . . ?
Zn2 O10 C19 O11 -20.4(10) . . . . ?
Zn2 O10 C19 C20 159.9(6) . . . . ?
Zn2 O17 C21 O18 3.1(8) . . . . ?
Zn2 O17 C21 C22 -178.1(4) . . . . ?
O1 C1 C2 O2 -1.9(7) . . . . ?
O1 C1 C2 C3 177.1(6) . . . . ?
O1 C1 C6 C5 -177.0(6) . . . . ?
O1 C1 C6 C7 6.0(10) . . . . ?
O2 C2 C3 C4 -179.8(7) . . . . ?
O5 C10 C11 O6 1.7(8) . . . . ?
O5 C10 C11 C12 -177.8(6) . . . . ?
O5 C10 C15 C14 178.5(6) . . . . ?
O5 C10 C15 C16 2.0(9) . . . . ?
O6 C11 C12 C13 178.7(6) . . . . ?
C1 C2 C3 C4 1.3(11) . . . . ?
C1 C6 C7 O3 2.6(10) . . . . ?
C1 C6 C7 O4 -180.0(6) . . . . ?
C2 C1 C6 C5 3.7(9) . . . . ?
C2 C1 C6 C7 -173.2(6) . . . . ?
C2 C3 C4 C5 0.8(14) . . . . ?
C3 C4 C5 C6 -0.5(15) . . . . ?
C4 C5 C6 C1 -1.8(13) . . . . ?
C4 C5 C6 C7 175.2(8) . . . . ?
C5 C6 C7 O3 -174.3(7) . . . . ?
C5 C6 C7 O4 3.1(9) . . . . ?
C6 C1 C2 O2 177.4(5) . . . . ?
C6 C1 C2 C3 -3.6(9) . . . . ?
C8 O2 C2 C1 176.0(5) . . . . ?
C8 O2 C2 C3 -2.9(9) . . . . ?
C9 O4 C7 O3 0.9(10) . . . . ?
C9 O4 C7 C6 -176.6(7) . . . . ?
C10 C11 C12 C13 -1.9(10) . . . . ?
C10 C15 C16 O7 3.0(10) . . . . ?
C10 C15 C16 O8 -177.4(6) . . . . ?
C11 C10 C15 C14 -1.6(9) . . . . ?
C11 C10 C15 C16 -178.1(5) . . . . ?
C11 C12 C13 C14 0.8(11) . . . . ?
C12 C13 C14 C15 -0.2(11) . . . . ?
C13 C14 C15 C10 0.6(10) . . . . ?
C13 C14 C15 C16 177.2(6) . . . . ?
C14 C15 C16 O7 -173.5(6) . . . . ?
C14 C15 C16 O8 6.0(9) . . . . ?
C15 C10 C11 O6 -178.3(5) . . . . ?
C15 C10 C11 C12 2.2(9) . . . . ?
C17 O6 C11 C10 178.1(6) . . . . ?
C17 O6 C11 C12 -2.5(9) . . . . ?
C18 O8 C16 O7 -0.7(10) . . . . ?
C18 O8 C16 C15 179.7(6) . . . . ?
N4A C28A C28B N4B 3(6) . . . . ?
N4A C28A C28B C27 -179(6) . . . . ?
C27 C28A C28B N4B -178(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_2a
_audit_block_doi                 10.5517/ccdc.csd.cc1pwpgq
_database_code_depnum_ccdc_archive 'CCDC 1575744'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H56 N2 O36 Tb2 Zn4, 4(C2 H3 N), C2 N'
_chemical_formula_sum            'C58 H68 N7 O36 Tb2 Zn4'
_chemical_formula_weight         2018.51
_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'
Tb Tb -0.1723 4.1537 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5467(5)
_cell_length_b                   17.8961(5)
_cell_length_c                   19.5235(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.736(2)
_cell_angle_gamma                90
_cell_volume                     7739.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5289
_cell_measurement_temperature    293.23(10)
_cell_measurement_theta_max      27.8560
_cell_measurement_theta_min      3.6540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4012
_exptl_crystal_size_max          0.35
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15624
_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         26.022
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.23(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   18.65   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   66.65   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -19.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00  102.00   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega   65.00   96.50   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000    0.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0270608000
_diffrn_orient_matrix_UB_12      0.0029789000
_diffrn_orient_matrix_UB_13      -0.0133818000
_diffrn_orient_matrix_UB_21      -0.0036685000
_diffrn_orient_matrix_UB_22      0.0393495000
_diffrn_orient_matrix_UB_23      -0.0022502000
_diffrn_orient_matrix_UB_31      0.0167290000
_diffrn_orient_matrix_UB_32      0.0037081000
_diffrn_orient_matrix_UB_33      0.0343962000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6182
_reflns_number_total             7597
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.097
_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)+(0.0244P)²+19.0238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O14-N1
 1.5 with sigma of 0.01
 C30A-N4A
 1.1 with sigma of 0.02
 C29-C30A
 1.4 with sigma of 0.02
 H9-O9
 0.95 with sigma of 0.02
 H9-O16
 2.25 with sigma of 0.02
 O18-H9
 2.25 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30B)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C30A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C30B(0.5) H29D(0.5) H29E(0.5) H29F(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) N4B(0.5) N4A(0.5) C30A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C13(H13), C5(H5), C4(H4), C14(H14)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C29(H29D,H29E,H29F), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_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
Tb1 Tb 0.36640(2) 0.14518(2) 0.22739(2) 0.02300(7) Uani 1 1 d . . . . .
Zn1 Zn 0.43882(2) 0.25535(3) 0.12176(3) 0.02818(13) Uani 1 1 d . . . . .
Zn2 Zn 0.44201(2) 0.07017(3) 0.10264(2) 0.02586(13) Uani 1 1 d . . . . .
O9 O 0.45070(13) 0.15637(16) 0.16892(14) 0.0238(7) Uani 1 1 d D . . . .
O5 O 0.36479(13) 0.05296(18) 0.14038(14) 0.0271(7) Uani 1 1 d . . . . .
O2 O 0.38565(16) 0.3589(2) 0.08342(17) 0.0405(9) Uani 1 1 d . . . . .
O16 O 0.56545(13) 0.23750(18) 0.21443(14) 0.0281(7) Uani 1 1 d D . . . .
O1 O 0.35368(13) 0.23989(18) 0.14032(14) 0.0294(7) Uani 1 1 d . . . . .
O18 O 0.56069(13) 0.06600(17) 0.20822(15) 0.0282(7) Uani 1 1 d D . . . .
O17 O 0.49672(13) -0.01019(18) 0.14197(15) 0.0307(7) Uani 1 1 d . . . . .
O10 O 0.46403(17) 0.1158(2) 0.01925(16) 0.0435(9) Uani 1 1 d . . . . .
O15 O 0.50179(13) 0.32518(18) 0.16424(15) 0.0311(7) Uani 1 1 d . . . . .
O3 O 0.26332(14) 0.1477(2) 0.16165(17) 0.0398(9) Uani 1 1 d . . . . .
O6 O 0.38598(14) -0.00486(19) 0.02690(15) 0.0325(8) Uani 1 1 d . . . . .
O7 O 0.30695(14) 0.0392(2) 0.25108(15) 0.0366(8) Uani 1 1 d . . . . .
C21 C 0.5522(2) 0.3045(3) 0.2004(2) 0.0279(10) Uani 1 1 d . . . . .
C23 C 0.5435(2) 0.0019(3) 0.1891(2) 0.0252(10) Uani 1 1 d . . . . .
C10 C 0.3282(2) -0.0024(3) 0.1142(2) 0.0288(10) Uani 1 1 d . . . . .
C19 C 0.4701(2) 0.1809(3) -0.0009(2) 0.0394(12) Uani 1 1 d . . . . .
C2 C 0.3239(2) 0.3453(3) 0.0718(2) 0.0360(12) Uani 1 1 d . . . . .
C7 C 0.2295(2) 0.1950(3) 0.1301(2) 0.0393(13) Uani 1 1 d . . . . .
C16 C 0.2747(2) -0.0053(3) 0.2143(2) 0.0361(12) Uani 1 1 d . . . . .
O4 O 0.16971(15) 0.1862(3) 0.1217(2) 0.0612(12) Uani 1 1 d . . . . .
O8 O 0.22971(17) -0.0381(2) 0.23782(17) 0.0582(12) Uani 1 1 d . . . . .
C11 C 0.3371(2) -0.0350(3) 0.0508(2) 0.0323(11) Uani 1 1 d . . . . .
C1 C 0.3091(2) 0.2801(3) 0.1052(2) 0.0298(11) Uani 1 1 d . . . . .
C22 C 0.5965(2) 0.3655(3) 0.2268(3) 0.0402(12) Uani 1 1 d . . . . .
H22A H 0.588785 0.383656 0.270624 0.060 Uiso 1 1 calc GR . . . .
H22B H 0.592105 0.405663 0.193708 0.060 Uiso 1 1 calc GR . . . .
H22C H 0.636824 0.346055 0.233120 0.060 Uiso 1 1 calc GR . . . .
O11 O 0.45682(17) 0.2397(2) 0.02784(16) 0.0434(9) Uani 1 1 d . . . . .
C15 C 0.2818(2) -0.0304(3) 0.1451(2) 0.0350(12) Uani 1 1 d . . . . .
C3 C 0.2810(3) 0.3892(3) 0.0319(2) 0.0462(14) Uani 1 1 d . . . . .
H3 H 0.292154 0.431444 0.009635 0.055 Uiso 1 1 calc R . . . .
C12 C 0.3003(2) -0.0900(3) 0.0177(3) 0.0449(14) Uani 1 1 d . . . . .
H12 H 0.306936 -0.110116 -0.024090 0.054 Uiso 1 1 calc R . . . .
C13 C 0.2526(3) -0.1152(4) 0.0481(3) 0.0585(17) Uani 1 1 d . . . . .
H13 H 0.226466 -0.151330 0.025499 0.070 Uiso 1 1 calc R . . . .
C5 C 0.2038(2) 0.3087(4) 0.0575(3) 0.0500(15) Uani 1 1 d . . . . .
H5 H 0.163091 0.297057 0.052960 0.060 Uiso 1 1 calc R . . . .
C4 C 0.2204(3) 0.3696(4) 0.0251(3) 0.0536(16) Uani 1 1 d . . . . .
H4 H 0.191026 0.398956 -0.002122 0.064 Uiso 1 1 calc R . . . .
C24 C 0.5760(2) -0.0662(3) 0.2205(2) 0.0417(13) Uani 1 1 d . . . . .
H24A H 0.609465 -0.076344 0.197914 0.063 Uiso 1 1 calc GR . . . .
H24B H 0.548861 -0.108042 0.214456 0.063 Uiso 1 1 calc GR . . . .
H24C H 0.590493 -0.057959 0.269332 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.3975(2) -0.0305(4) -0.0392(2) 0.0516(16) Uani 1 1 d . . . . .
H17A H 0.432855 -0.006030 -0.049258 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.363533 -0.018955 -0.075153 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.403944 -0.083528 -0.037448 0.077 Uiso 1 1 calc GR . . . .
C6 C 0.2473(2) 0.2619(3) 0.0985(2) 0.0367(12) Uani 1 1 d . . . . .
C18 C 0.2229(3) -0.0192(4) 0.3082(3) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.185520 -0.039114 0.316963 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.222850 0.034198 0.313264 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.255862 -0.039988 0.340866 0.108 Uiso 1 1 calc GR . . . .
C8 C 0.4067(3) 0.4250(4) 0.0558(3) 0.0634(18) Uani 1 1 d . . . . .
H8A H 0.449307 0.430071 0.072590 0.095 Uiso 1 1 calc GR . . . .
H8B H 0.386103 0.467453 0.070419 0.095 Uiso 1 1 calc GR . . . .
H8C H 0.398869 0.422374 0.005858 0.095 Uiso 1 1 calc GR . . . .
O12 O 0.35330(17) 0.15159(19) 0.35062(16) 0.0393(9) Uani 1 1 d . . . . .
O13 O 0.30049(15) 0.2309(2) 0.28132(17) 0.0417(9) Uani 1 1 d . . . . .
N1 N 0.3187(2) 0.2061(3) 0.3423(2) 0.0455(11) Uani 1 1 d D . . . .
O14 O 0.3023(2) 0.2384(3) 0.3942(2) 0.0886(18) Uani 1 1 d D . . . .
C14 C 0.2440(3) -0.0875(3) 0.1105(3) 0.0513(16) Uani 1 1 d . . . . .
H14 H 0.212828 -0.106276 0.130772 0.062 Uiso 1 1 calc R . . . .
C9 C 0.1496(3) 0.1195(5) 0.1519(4) 0.085(3) Uani 1 1 d . . . . .
H9A H 0.165621 0.076423 0.132355 0.127 Uiso 1 1 calc GR . . . .
H9B H 0.106331 0.117563 0.141959 0.127 Uiso 1 1 calc GR . . . .
H9C H 0.163579 0.120219 0.201418 0.127 Uiso 1 1 calc GR . . . .
C20 C 0.4961(4) 0.1909(4) -0.0658(3) 0.088(3) Uani 1 1 d . . . . .
H20A H 0.500676 0.142972 -0.086294 0.131 Uiso 1 1 calc GR . . . .
H20B H 0.534823 0.214782 -0.054177 0.131 Uiso 1 1 calc GR . . . .
H20C H 0.469488 0.221377 -0.098493 0.131 Uiso 1 1 calc GR . . . .
N2 N 0.1444(5) 0.1310(6) 0.3698(5) 0.144(4) Uani 1 1 d . . . . .
C25 C 0.1482(5) 0.2668(6) 0.3190(6) 0.126(4) Uani 1 1 d . . . . .
H25A H 0.180979 0.270699 0.294049 0.189 Uiso 1 1 calc GR . . . .
H25B H 0.153682 0.302683 0.356211 0.189 Uiso 1 1 calc GR . . . .
H25C H 0.110796 0.276429 0.287819 0.189 Uiso 1 1 calc GR . . . .
C26 C 0.1471(5) 0.1923(8) 0.3476(5) 0.114(4) Uani 1 1 d . . . . .
C30B C 0.5293(6) 0.4055(7) -0.0351(6) 0.044(3) Uani 0.5 1 d . U . A 1
C29 C 0.5733(5) 0.3701(6) 0.0182(5) 0.111(3) Uani 1 1 d D U . . .
H29D H 0.583476 0.321860 0.002187 0.167 Uiso 0.5 1 calc GR . . A 1
H29E H 0.556743 0.364364 0.059757 0.167 Uiso 0.5 1 calc GR . . A 1
H29F H 0.608968 0.400481 0.028096 0.167 Uiso 0.5 1 calc GR . . A 1
H29A H 0.547034 0.372115 -0.026515 0.167 Uiso 0.5 1 calc GR . . A -1
H29B H 0.562620 0.328075 0.043958 0.167 Uiso 0.5 1 calc GR . . A -1
H29C H 0.614335 0.364886 0.011888 0.167 Uiso 0.5 1 calc GR . . A -1
N3 N 0.000000 0.2245(9) 0.250000 0.157(5) Uani 1 2 d S TU P . .
C27 C 0.000000 0.0655(10) 0.250000 0.136(5) Uani 1 2 d S TU P . .
N4B N 0.4964(4) 0.4269(6) -0.0759(5) 0.056(3) Uani 0.5 1 d . . . A 1
C28 C 0.000000 0.1528(12) 0.250000 0.131(6) Uani 1 2 d S TU P . .
N4A N 0.5549(13) 0.4927(14) 0.0821(13) 0.222(11) Uani 0.5 1 d D U . A -1
C30A C 0.5674(16) 0.4366(14) 0.0554(16) 0.193(13) Uani 0.5 1 d D U . A -1
H9 H 0.4901(7) 0.1559(11) 0.188(2) 0.049(16) Uiso 1 1 d 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
Tb1 Zn1 3.4729(6) . ?
Tb1 Zn2 3.4910(5) . ?
Tb1 O9 2.401(3) . ?
Tb1 O5 2.364(3) . ?
Tb1 O16 2.394(3) 2_655 ?
Tb1 O1 2.380(3) . ?
Tb1 O18 2.350(3) 2_655 ?
Tb1 O3 2.437(3) . ?
Tb1 O7 2.416(3) . ?
Tb1 O12 2.481(3) . ?
Tb1 O13 2.501(3) . ?
Tb1 N1 2.877(4) . ?
Zn1 O9 1.991(3) . ?
Zn1 O2 2.257(3) . ?
Zn1 O1 2.038(3) . ?
Zn1 O15 1.956(3) . ?
Zn1 O11 1.971(3) . ?
Zn2 O9 2.000(3) . ?
Zn2 O5 2.036(3) . ?
Zn2 O17 1.956(3) . ?
Zn2 O10 1.966(3) . ?
Zn2 O6 2.211(3) . ?
O9 H9 0.895(14) . ?
O5 C10 1.328(5) . ?
O2 C2 1.389(6) . ?
O2 C8 1.418(6) . ?
O16 C21 1.253(5) . ?
O1 C1 1.321(5) . ?
O18 C23 1.247(5) . ?
O17 C23 1.282(5) . ?
O10 C19 1.246(6) . ?
O15 C21 1.276(5) . ?
O3 C7 1.226(6) . ?
O6 C11 1.385(5) . ?
O6 C17 1.439(5) . ?
O7 C16 1.218(5) . ?
C21 C22 1.505(6) . ?
C23 C24 1.493(6) . ?
C10 C11 1.416(6) . ?
C10 C15 1.394(6) . ?
C19 O11 1.254(6) . ?
C19 C20 1.504(7) . ?
C2 C1 1.408(7) . ?
C2 C3 1.371(7) . ?
C7 O4 1.336(5) . ?
C7 C6 1.440(7) . ?
C16 O8 1.326(6) . ?
C16 C15 1.461(6) . ?
O4 C9 1.441(8) . ?
O8 C18 1.451(6) . ?
C11 C12 1.369(7) . ?
C1 C6 1.411(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C15 C14 1.418(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.349(8) . ?
C5 C6 1.417(7) . ?
C4 H4 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O12 N1 1.241(5) . ?
O13 N1 1.265(5) . ?
N1 O14 1.279(5) . ?
C14 H14 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N2 C26 1.186(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.447(14) . ?
C30B C29 1.444(15) . ?
C30B N4B 1.054(14) . ?
C30B C30A 1.90(3) . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30A 1.414(18) . ?
N3 C28 1.28(2) . ?
C27 C28 1.56(2) . ?
N4A C30A 1.189(18) . ?

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
Zn1 Tb1 Zn2 57.268(13) . . ?
O9 Tb1 Zn1 33.78(7) . . ?
O9 Tb1 Zn2 33.66(7) . . ?
O9 Tb1 O3 120.66(10) . . ?
O9 Tb1 O7 132.30(11) . . ?
O9 Tb1 O12 134.84(11) . . ?
O9 Tb1 O13 137.23(11) . . ?
O9 Tb1 N1 141.54(12) . . ?
O5 Tb1 Zn1 85.16(7) . . ?
O5 Tb1 Zn2 34.34(7) . . ?
O5 Tb1 O9 67.92(10) . . ?
O5 Tb1 O16 138.19(10) . 2_655 ?
O5 Tb1 O1 90.01(10) . . ?
O5 Tb1 O3 75.46(11) . . ?
O5 Tb1 O7 69.81(10) . . ?
O5 Tb1 O12 137.79(11) . . ?
O5 Tb1 O13 143.15(10) . . ?
O5 Tb1 N1 150.13(12) . . ?
O16 Tb1 Zn1 63.81(7) 2_655 . ?
O16 Tb1 Zn2 104.05(7) 2_655 . ?
O16 Tb1 O9 70.91(10) 2_655 . ?
O16 Tb1 O3 134.59(11) 2_655 . ?
O16 Tb1 O7 141.33(10) 2_655 . ?
O16 Tb1 O12 71.93(11) 2_655 . ?
O16 Tb1 O13 75.87(11) 2_655 . ?
O16 Tb1 N1 70.64(12) 2_655 . ?
O1 Tb1 Zn1 34.81(7) . . ?
O1 Tb1 Zn2 77.59(7) . . ?
O1 Tb1 O9 66.53(10) . . ?
O1 Tb1 O16 80.13(10) . 2_655 ?
O1 Tb1 O3 68.57(11) . . ?
O1 Tb1 O7 134.30(10) . . ?
O1 Tb1 O12 129.76(11) . . ?
O1 Tb1 O13 82.05(11) . . ?
O1 Tb1 N1 105.91(12) . . ?
O18 Tb1 Zn1 107.49(7) 2_655 . ?
O18 Tb1 Zn2 75.96(7) 2_655 . ?
O18 Tb1 O9 76.57(10) 2_655 . ?
O18 Tb1 O5 83.05(10) 2_655 . ?
O18 Tb1 O16 80.74(10) 2_655 2_655 ?
O18 Tb1 O1 142.27(10) 2_655 . ?
O18 Tb1 O3 142.78(11) 2_655 . ?
O18 Tb1 O7 77.41(11) 2_655 . ?
O18 Tb1 O12 72.95(11) 2_655 . ?
O18 Tb1 O13 123.79(10) 2_655 . ?
O18 Tb1 N1 97.90(12) 2_655 . ?
O3 Tb1 Zn1 100.64(8) . . ?
O3 Tb1 Zn2 100.45(8) . . ?
O3 Tb1 O12 103.63(12) . . ?
O3 Tb1 O13 68.12(11) . . ?
O3 Tb1 N1 86.87(12) . . ?
O7 Tb1 Zn1 153.93(7) . . ?
O7 Tb1 Zn2 101.08(8) . . ?
O7 Tb1 O3 66.83(11) . . ?
O7 Tb1 O12 71.34(11) . . ?
O7 Tb1 O13 90.39(12) . . ?
O7 Tb1 N1 81.21(12) . . ?
O12 Tb1 Zn1 134.73(8) . . ?
O12 Tb1 Zn2 148.90(8) . . ?
O12 Tb1 O13 51.38(11) . . ?
O12 Tb1 N1 25.43(11) . . ?
O13 Tb1 Zn1 106.47(8) . . ?
O13 Tb1 Zn2 159.28(8) . . ?
O13 Tb1 N1 26.02(11) . . ?
N1 Tb1 Zn1 122.22(10) . . ?
N1 Tb1 Zn2 172.66(9) . . ?
O9 Zn1 Tb1 42.10(8) . . ?
O9 Zn1 O2 154.26(13) . . ?
O9 Zn1 O1 81.20(12) . . ?
O2 Zn1 Tb1 112.55(9) . . ?
O1 Zn1 Tb1 41.81(8) . . ?
O1 Zn1 O2 73.18(12) . . ?
O15 Zn1 Tb1 119.69(9) . . ?
O15 Zn1 O9 110.35(12) . . ?
O15 Zn1 O2 85.12(13) . . ?
O15 Zn1 O1 130.15(13) . . ?
O15 Zn1 O11 103.10(14) . . ?
O11 Zn1 Tb1 132.28(11) . . ?
O11 Zn1 O9 105.68(14) . . ?
O11 Zn1 O2 89.83(14) . . ?
O11 Zn1 O1 120.67(14) . . ?
O9 Zn2 Tb1 41.72(8) . . ?
O9 Zn2 O5 82.52(12) . . ?
O9 Zn2 O6 151.18(12) . . ?
O5 Zn2 Tb1 40.90(8) . . ?
O5 Zn2 O6 74.31(11) . . ?
O17 Zn2 Tb1 111.28(9) . . ?
O17 Zn2 O9 109.54(12) . . ?
O17 Zn2 O5 105.42(13) . . ?
O17 Zn2 O10 113.10(15) . . ?
O17 Zn2 O6 93.21(12) . . ?
O10 Zn2 Tb1 130.52(11) . . ?
O10 Zn2 O9 101.90(13) . . ?
O10 Zn2 O5 136.66(14) . . ?
O10 Zn2 O6 84.22(13) . . ?
O6 Zn2 Tb1 114.05(8) . . ?
Tb1 O9 H9 128(3) . . ?
Zn1 O9 Tb1 104.11(12) . . ?
Zn1 O9 Zn2 113.49(13) . . ?
Zn1 O9 H9 103.7(18) . . ?
Zn2 O9 Tb1 104.62(12) . . ?
Zn2 O9 H9 103(2) . . ?
Zn2 O5 Tb1 104.76(12) . . ?
C10 O5 Tb1 136.2(3) . . ?
C10 O5 Zn2 119.0(3) . . ?
C2 O2 Zn1 111.4(3) . . ?
C2 O2 C8 118.6(4) . . ?
C8 O2 Zn1 128.1(3) . . ?
C21 O16 Tb1 150.4(3) . 2_655 ?
Zn1 O1 Tb1 103.39(12) . . ?
C1 O1 Tb1 137.6(3) . . ?
C1 O1 Zn1 119.1(3) . . ?
C23 O18 Tb1 149.7(3) . 2_655 ?
C23 O17 Zn2 122.2(3) . . ?
C19 O10 Zn2 135.2(3) . . ?
C21 O15 Zn1 123.4(3) . . ?
C7 O3 Tb1 136.1(3) . . ?
C11 O6 Zn2 113.7(3) . . ?
C11 O6 C17 117.9(4) . . ?
C17 O6 Zn2 128.1(3) . . ?
C16 O7 Tb1 133.8(3) . . ?
O16 C21 O15 123.4(4) . . ?
O16 C21 C22 120.2(4) . . ?
O15 C21 C22 116.4(4) . . ?
O18 C23 O17 122.6(4) . . ?
O18 C23 C24 121.8(4) . . ?
O17 C23 C24 115.6(4) . . ?
O5 C10 C11 117.7(4) . . ?
O5 C10 C15 124.4(4) . . ?
C15 C10 C11 117.9(4) . . ?
O10 C19 O11 126.4(5) . . ?
O10 C19 C20 117.4(5) . . ?
O11 C19 C20 116.2(5) . . ?
O2 C2 C1 112.7(4) . . ?
C3 C2 O2 125.0(5) . . ?
C3 C2 C1 122.3(5) . . ?
O3 C7 O4 120.0(5) . . ?
O3 C7 C6 126.3(4) . . ?
O4 C7 C6 113.7(5) . . ?
O7 C16 O8 119.8(4) . . ?
O7 C16 C15 126.2(4) . . ?
O8 C16 C15 114.0(4) . . ?
C7 O4 C9 115.7(5) . . ?
C16 O8 C18 116.5(4) . . ?
O6 C11 C10 112.7(4) . . ?
C12 C11 O6 124.8(4) . . ?
C12 C11 C10 122.5(5) . . ?
O1 C1 C2 117.9(4) . . ?
O1 C1 C6 124.5(4) . . ?
C2 C1 C6 117.6(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 O11 Zn1 130.1(3) . . ?
C10 C15 C16 120.6(4) . . ?
C10 C15 C14 119.2(4) . . ?
C14 C15 C16 120.1(4) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C6 C7 120.1(4) . . ?
C1 C6 C5 118.9(5) . . ?
C5 C6 C7 120.9(5) . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 O12 Tb1 95.4(3) . . ?
N1 O13 Tb1 93.8(3) . . ?
O12 N1 Tb1 59.2(2) . . ?
O12 N1 O13 119.1(4) . . ?
O12 N1 O14 121.2(4) . . ?
O13 N1 Tb1 60.2(2) . . ?
O13 N1 O14 119.7(5) . . ?
O14 N1 Tb1 173.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.9(5) . . ?
C13 C14 H14 119.6 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N2 C26 C25 177.9(13) . . ?
C29 C30B C30A 47.7(9) . . ?
N4B C30B C29 175.3(14) . . ?
N4B C30B C30A 136.7(15) . . ?
C30B C29 H29D 109.5 . . ?
C30B C29 H29E 109.5 . . ?
C30B C29 H29F 109.5 . . ?
C30B C29 H29A 26.2 . . ?
C30B C29 H29B 121.1 . . ?
C30B C29 H29C 119.9 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29D C29 H29A 83.2 . . ?
H29D C29 H29B 64.2 . . ?
H29D C29 H29C 65.0 . . ?
H29E C29 H29F 109.5 . . ?
H29E C29 H29A 120.1 . . ?
H29E C29 H29B 45.4 . . ?
H29E C29 H29C 129.3 . . ?
H29F C29 H29A 120.9 . . ?
H29F C29 H29B 128.4 . . ?
H29F C29 H29C 44.8 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30A C29 C30B 83.2(17) . . ?
C30A C29 H29D 167.3 . . ?
C30A C29 H29E 64.3 . . ?
C30A C29 H29F 64.9 . . ?
C30A C29 H29A 109.5 . . ?
C30A C29 H29B 109.5 . . ?
C30A C29 H29C 109.5 . . ?
N3 C28 C27 180.0 . . ?
C29 C30A C30B 49.1(11) . . ?
N4A C30A C30B 124(3) . . ?
N4A C30A C29 172(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
Tb1 O5 C10 C11 166.1(3) . . . . ?
Tb1 O5 C10 C15 -13.9(7) . . . . ?
Tb1 O16 C21 O15 -176.0(3) 2_655 . . . ?
Tb1 O16 C21 C22 3.5(8) 2_655 . . . ?
Tb1 O1 C1 C2 162.4(3) . . . . ?
Tb1 O1 C1 C6 -17.9(7) . . . . ?
Tb1 O18 C23 O17 -171.5(3) 2_655 . . . ?
Tb1 O18 C23 C24 9.2(9) 2_655 . . . ?
Tb1 O3 C7 O4 -154.9(4) . . . . ?
Tb1 O3 C7 C6 26.2(8) . . . . ?
Tb1 O7 C16 O8 -152.9(4) . . . . ?
Tb1 O7 C16 C15 30.1(8) . . . . ?
Tb1 O12 N1 O13 5.9(5) . . . . ?
Tb1 O12 N1 O14 -172.7(5) . . . . ?
Tb1 O13 N1 O12 -5.8(5) . . . . ?
Tb1 O13 N1 O14 172.8(5) . . . . ?
Zn1 O2 C2 C1 17.7(5) . . . . ?
Zn1 O2 C2 C3 -161.7(4) . . . . ?
Zn1 O1 C1 C2 -17.7(5) . . . . ?
Zn1 O1 C1 C6 162.0(4) . . . . ?
Zn1 O15 C21 O16 -2.8(6) . . . . ?
Zn1 O15 C21 C22 177.7(3) . . . . ?
Zn2 O5 C10 C11 -14.7(5) . . . . ?
Zn2 O5 C10 C15 165.2(4) . . . . ?
Zn2 O17 C23 O18 -7.2(6) . . . . ?
Zn2 O17 C23 C24 172.1(3) . . . . ?
Zn2 O10 C19 O11 -7.7(9) . . . . ?
Zn2 O10 C19 C20 172.0(5) . . . . ?
Zn2 O6 C11 C10 9.1(5) . . . . ?
Zn2 O6 C11 C12 -171.3(4) . . . . ?
O5 C10 C11 O6 2.6(6) . . . . ?
O5 C10 C11 C12 -177.0(4) . . . . ?
O5 C10 C15 C16 -7.1(7) . . . . ?
O5 C10 C15 C14 177.2(5) . . . . ?
O2 C2 C1 O1 -2.0(6) . . . . ?
O2 C2 C1 C6 178.3(4) . . . . ?
O2 C2 C3 C4 -179.3(5) . . . . ?
O1 C1 C6 C7 -1.1(7) . . . . ?
O1 C1 C6 C5 -178.2(4) . . . . ?
O10 C19 O11 Zn1 14.5(8) . . . . ?
O3 C7 O4 C9 0.4(8) . . . . ?
O3 C7 C6 C1 -3.2(8) . . . . ?
O3 C7 C6 C5 173.8(5) . . . . ?
O6 C11 C12 C13 179.8(5) . . . . ?
O7 C16 O8 C18 -1.3(8) . . . . ?
O7 C16 C15 C10 -1.1(8) . . . . ?
O7 C16 C15 C14 174.5(5) . . . . ?
C10 C11 C12 C13 -0.6(8) . . . . ?
C10 C15 C14 C13 0.2(9) . . . . ?
C2 C1 C6 C7 178.6(4) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
C16 C15 C14 C13 -175.4(6) . . . . ?
O4 C7 C6 C1 177.8(4) . . . . ?
O4 C7 C6 C5 -5.2(7) . . . . ?
O8 C16 C15 C10 -178.3(5) . . . . ?
O8 C16 C15 C14 -2.7(7) . . . . ?
C11 C10 C15 C16 172.8(4) . . . . ?
C11 C10 C15 C14 -2.8(7) . . . . ?
C11 C12 C13 C14 -2.1(9) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C15 C10 C11 O6 -177.3(4) . . . . ?
C15 C10 C11 C12 3.1(7) . . . . ?
C15 C16 O8 C18 176.1(5) . . . . ?
C3 C2 C1 O1 177.5(4) . . . . ?
C3 C2 C1 C6 -2.3(7) . . . . ?
C12 C13 C14 C15 2.3(10) . . . . ?
C4 C5 C6 C7 -176.9(5) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C17 O6 C11 C10 -176.5(4) . . . . ?
C17 O6 C11 C12 3.1(7) . . . . ?
C6 C7 O4 C9 179.4(5) . . . . ?
C6 C5 C4 C3 -1.1(9) . . . . ?
C8 O2 C2 C1 -176.7(5) . . . . ?
C8 O2 C2 C3 3.9(7) . . . . ?
C20 C19 O11 Zn1 -165.2(4) . . . . ?
C29 C30B C30A N4A -175(5) . . . . ?
N4B C30B C30A C29 177.7(18) . . . . ?
N4B C30B C30A N4A 3(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_1d
_audit_block_doi                 10.5517/ccdc.csd.cc1pwpfp
_database_code_depnum_ccdc_archive 'CCDC 1575743'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 N4 O30 Yb2 Zn2, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H44 N6 O30 Yb2 Zn2'
_chemical_formula_weight         1565.63
_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                   10.5088(12)
_cell_length_b                   10.9921(6)
_cell_length_c                   13.2571(8)
_cell_angle_alpha                111.997(5)
_cell_angle_beta                 100.721(7)
_cell_angle_gamma                101.715(7)
_cell_volume                     1331.15(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0470
_cell_measurement_theta_min      3.9190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9027
_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         26.019
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   57.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -99.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  -37.00   40.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -57.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00   27.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   38.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   38.0000  120.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0205130000
_diffrn_orient_matrix_UB_12      -0.0038716000
_diffrn_orient_matrix_UB_13      0.0525177000
_diffrn_orient_matrix_UB_21      0.0071807000
_diffrn_orient_matrix_UB_22      -0.0659292000
_diffrn_orient_matrix_UB_23      -0.0290354000
_diffrn_orient_matrix_UB_31      0.0686396000
_diffrn_orient_matrix_UB_32      0.0309572000
_diffrn_orient_matrix_UB_33      0.0055912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4232
_reflns_number_total             5228
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5228
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      0.989
_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)+(0.0120P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H20A,H20B,H20C} of C20
 At 1.5 times of:
  {H8A,H8B,H8C} of C8, {H9A,H9B,H9C} of C9, {H17A,H17B,H17C} of C17, {H18A,
  H18B,H18C} of C18
2. Restrained distances
 H15-O15
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C12(H12), C13(H13), C5(H5), C4(H4)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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
Yb1 Yb 0.52301(3) 0.27614(2) 0.28331(2) 0.02866(9) Uani 1 1 d . . . . .
Zn1 Zn 0.47425(6) 0.58631(6) 0.43475(5) 0.02653(16) Uani 1 1 d . . . . .
O13 O 0.3034(4) 0.2582(4) 0.1752(4) 0.0495(13) Uani 1 1 d . . . . .
O15 O 0.4127(4) 0.3812(3) 0.4090(3) 0.0248(9) Uani 1 1 d D . . . .
O5 O 0.5635(4) 0.4987(3) 0.3131(3) 0.0283(9) Uani 1 1 d . . . . .
O1 O 0.6503(4) 0.3476(4) 0.4654(3) 0.0308(9) Uani 1 1 d . . . . .
O12 O 0.3780(5) 0.0897(4) 0.0953(4) 0.0552(14) Uani 1 1 d . . . . .
O6 O 0.5753(5) 0.7689(4) 0.4381(4) 0.0437(12) Uani 1 1 d . . . . .
O10 O 0.3893(5) 0.0919(4) 0.3074(4) 0.0449(12) Uani 1 1 d . . . . .
O3 O 0.7075(4) 0.4243(4) 0.6836(3) 0.0380(11) Uani 1 1 d . . . . .
O14 O 0.1836(6) 0.0967(6) 0.0115(5) 0.098(2) Uani 1 1 d . . . . .
O8 O 0.7189(5) 0.9174(4) 0.4051(4) 0.0572(14) Uani 1 1 d . . . . .
O7 O 0.5715(4) 0.3228(4) 0.1224(3) 0.0367(10) Uani 1 1 d . . . . .
O2 O 0.7455(4) 0.2939(4) 0.2818(3) 0.0385(11) Uani 1 1 d . . . . .
O4 O 0.9518(5) 0.2704(5) 0.3044(4) 0.0585(14) Uani 1 1 d . . . . .
O9 O 0.5666(5) 0.0607(4) 0.2591(4) 0.0532(13) Uani 1 1 d . . . . .
O11 O 0.4234(6) -0.1061(4) 0.2659(5) 0.0751(18) Uani 1 1 d . . . . .
N2 N 0.2855(6) 0.1460(6) 0.0913(5) 0.0520(16) Uani 1 1 d . . . . .
N1 N 0.4583(6) 0.0118(6) 0.2754(5) 0.0497(16) Uani 1 1 d . . . . .
C17 C 0.7147(9) 1.0261(7) 0.5069(6) 0.078(3) Uani 1 1 d . . . . .
H17A H 0.626460 1.039221 0.495459 0.117 Uiso 1 1 calc GR . . . .
H17B H 0.782139 1.109729 0.523632 0.117 Uiso 1 1 calc GR . . . .
H17C H 0.732536 1.001431 0.569197 0.117 Uiso 1 1 calc GR . . . .
C18 C 0.5964(7) 0.2248(7) 0.0249(6) 0.062(2) Uani 1 1 d . . . . .
H18A H 0.688105 0.257844 0.024608 0.093 Uiso 1 1 calc GR . . . .
H18B H 0.534855 0.213638 -0.043504 0.093 Uiso 1 1 calc GR . . . .
H18C H 0.582643 0.137857 0.028922 0.093 Uiso 1 1 calc GR . . . .
C1 C 0.7750(6) 0.3565(5) 0.5171(5) 0.0276(13) Uani 1 1 d . . . . .
C15 C 0.6479(6) 0.6913(6) 0.2713(5) 0.0317(14) Uani 1 1 d . . . . .
C16 C 0.6414(6) 0.7912(6) 0.3768(6) 0.0372(16) Uani 1 1 d . . . . .
C2 C 0.8074(6) 0.3914(6) 0.6357(5) 0.0313(14) Uani 1 1 d . . . . .
C11 C 0.6168(6) 0.4587(6) 0.1417(5) 0.0328(14) Uani 1 1 d . . . . .
C10 C 0.6086(5) 0.5520(6) 0.2461(5) 0.0276(13) Uani 1 1 d . . . . .
C14 C 0.6949(6) 0.7358(7) 0.1943(6) 0.0451(17) Uani 1 1 d . . . . .
H14 H 0.720026 0.828888 0.211029 0.054 Uiso 1 1 calc R . . . .
C6 C 0.8735(6) 0.3272(6) 0.4635(5) 0.0347(15) Uani 1 1 d . . . . .
C3 C 0.9301(6) 0.3939(6) 0.6951(5) 0.0437(17) Uani 1 1 d . . . . .
H3 H 0.948559 0.416227 0.772285 0.052 Uiso 1 1 calc R . . . .
C9 C 0.7253(6) 0.4457(7) 0.7995(5) 0.0456(18) Uani 1 1 d . . . . .
H9A H 0.800659 0.526037 0.847959 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.742674 0.367123 0.807980 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.644451 0.458329 0.820130 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.8491(7) 0.2963(6) 0.3438(6) 0.0374(15) Uani 1 1 d . . . . .
C12 C 0.6636(7) 0.5037(7) 0.0679(6) 0.0506(19) Uani 1 1 d . . . . .
H12 H 0.668511 0.440816 -0.000485 0.061 Uiso 1 1 calc R . . . .
C13 C 0.7034(7) 0.6426(8) 0.0955(6) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.736554 0.672830 0.045967 0.067 Uiso 1 1 calc R . . . .
C5 C 0.9993(6) 0.3328(7) 0.5265(6) 0.0503(19) Uani 1 1 d . . . . .
H5 H 1.065920 0.315429 0.490464 0.060 Uiso 1 1 calc R . . . .
C4 C 1.0265(7) 0.3631(8) 0.6395(6) 0.057(2) Uani 1 1 d . . . . .
H4 H 1.109457 0.363076 0.678917 0.068 Uiso 1 1 calc R . . . .
C8 C 0.9365(7) 0.2394(8) 0.1866(6) 0.070(2) Uani 1 1 d . . . . .
H8A H 0.866330 0.153941 0.140061 0.106 Uiso 1 1 calc GR . . . .
H8B H 1.020458 0.231938 0.170074 0.106 Uiso 1 1 calc GR . . . .
H8C H 0.912353 0.311553 0.170964 0.106 Uiso 1 1 calc GR . . . .
N3 N 1.0642(12) 0.6803(15) 0.0322(10) 0.154(5) Uani 1 1 d . U . . .
C19 C 1.0669(14) 0.7831(17) 0.1001(13) 0.114(5) Uani 1 1 d . U . . .
C20 C 1.0598(10) 0.9050(13) 0.1837(11) 0.139(5) Uani 1 1 d . U . . .
H20A H 1.003656 0.882290 0.227406 0.166 Uiso 1 1 calc GR . . . .
H20B H 1.021620 0.955850 0.147719 0.166 Uiso 1 1 calc GR . . . .
H20C H 1.149395 0.959753 0.232960 0.166 Uiso 1 1 calc GR . . . .
H15 H 0.319(2) 0.346(4) 0.396(4) 0.017(14) Uiso 1 1 d 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
Yb1 Zn1 3.4470(7) . ?
Yb1 O13 2.406(4) . ?
Yb1 O15 2.297(4) . ?
Yb1 O5 2.261(3) . ?
Yb1 O1 2.277(4) . ?
Yb1 O12 2.495(4) . ?
Yb1 O10 2.382(4) . ?
Yb1 O7 2.488(4) . ?
Yb1 O2 2.311(4) . ?
Yb1 O9 2.418(4) . ?
Yb1 N2 2.866(6) . ?
Yb1 N1 2.803(6) . ?
Zn1 Zn1 3.0682(13) 2_666 ?
Zn1 O15 2.047(4) 2_666 ?
Zn1 O15 2.090(3) . ?
Zn1 O5 2.043(4) . ?
Zn1 O1 2.075(4) 2_666 ?
Zn1 O6 2.052(4) . ?
Zn1 O3 2.187(4) 2_666 ?
O13 N2 1.263(6) . ?
O15 H15 0.935(19) . ?
O5 C10 1.337(6) . ?
O1 C1 1.326(6) . ?
O12 N2 1.257(7) . ?
O6 C16 1.222(7) . ?
O10 N1 1.255(7) . ?
O3 C2 1.366(7) . ?
O3 C9 1.433(7) . ?
O14 N2 1.213(6) . ?
O8 C17 1.445(8) . ?
O8 C16 1.329(6) . ?
O7 C18 1.448(7) . ?
O7 C11 1.380(6) . ?
O2 C7 1.225(7) . ?
O4 C7 1.320(7) . ?
O4 C8 1.438(8) . ?
O9 N1 1.250(7) . ?
O11 N1 1.224(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 C2 1.426(8) . ?
C1 C6 1.385(8) . ?
C15 C16 1.444(8) . ?
C15 C10 1.392(7) . ?
C15 C14 1.410(8) . ?
C2 C3 1.369(8) . ?
C11 C10 1.412(8) . ?
C11 C12 1.373(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.359(9) . ?
C6 C7 1.452(9) . ?
C6 C5 1.403(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.380(9) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.365(9) . ?
C4 H4 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N3 C19 1.141(15) . ?
C19 C20 1.410(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
O13 Yb1 Zn1 76.66(11) . . ?
O13 Yb1 O12 51.83(16) . . ?
O13 Yb1 O7 76.70(15) . . ?
O13 Yb1 O9 115.79(15) . . ?
O13 Yb1 N2 25.88(15) . . ?
O13 Yb1 N1 97.57(16) . . ?
O15 Yb1 Zn1 36.12(9) . . ?
O15 Yb1 O13 72.03(14) . . ?
O15 Yb1 O12 116.81(15) . . ?
O15 Yb1 O10 76.20(14) . . ?
O15 Yb1 O7 128.61(13) . . ?
O15 Yb1 O2 136.71(13) . . ?
O15 Yb1 O9 123.45(15) . . ?
O15 Yb1 N2 94.63(16) . . ?
O15 Yb1 N1 100.92(17) . . ?
O5 Yb1 Zn1 34.67(9) . . ?
O5 Yb1 O13 81.99(14) . . ?
O5 Yb1 O15 70.64(13) . . ?
O5 Yb1 O1 88.96(13) . . ?
O5 Yb1 O12 119.94(14) . . ?
O5 Yb1 O10 146.06(15) . . ?
O5 Yb1 O7 65.40(13) . . ?
O5 Yb1 O2 88.86(14) . . ?
O5 Yb1 O9 159.22(14) . . ?
O5 Yb1 N2 101.35(15) . . ?
O5 Yb1 N1 171.31(16) . . ?
O1 Yb1 Zn1 74.86(10) . . ?
O1 Yb1 O13 141.48(15) . . ?
O1 Yb1 O15 69.64(13) . . ?
O1 Yb1 O12 151.09(15) . . ?
O1 Yb1 O10 86.16(14) . . ?
O1 Yb1 O7 132.38(13) . . ?
O1 Yb1 O2 72.37(14) . . ?
O1 Yb1 O9 83.13(15) . . ?
O1 Yb1 N2 157.38(15) . . ?
O1 Yb1 N1 86.03(15) . . ?
O12 Yb1 Zn1 128.15(12) . . ?
O12 Yb1 N2 25.96(15) . . ?
O12 Yb1 N1 65.20(16) . . ?
O10 Yb1 Zn1 112.27(11) . . ?
O10 Yb1 O13 81.18(16) . . ?
O10 Yb1 O12 69.53(15) . . ?
O10 Yb1 O7 137.18(14) . . ?
O10 Yb1 O9 52.70(15) . . ?
O10 Yb1 N2 74.01(16) . . ?
O10 Yb1 N1 26.44(16) . . ?
O7 Yb1 Zn1 97.70(9) . . ?
O7 Yb1 O12 67.94(15) . . ?
O7 Yb1 N2 70.09(15) . . ?
O7 Yb1 N1 123.03(16) . . ?
O2 Yb1 Zn1 113.43(10) . . ?
O2 Yb1 O13 144.08(15) . . ?
O2 Yb1 O12 106.47(15) . . ?
O2 Yb1 O10 121.20(16) . . ?
O2 Yb1 O7 67.95(14) . . ?
O2 Yb1 O9 70.45(15) . . ?
O2 Yb1 N2 127.30(17) . . ?
O2 Yb1 N1 96.37(17) . . ?
O9 Yb1 Zn1 154.59(12) . . ?
O9 Yb1 O12 69.85(16) . . ?
O9 Yb1 O7 106.58(15) . . ?
O9 Yb1 N2 93.03(17) . . ?
O9 Yb1 N1 26.39(15) . . ?
N2 Yb1 Zn1 102.36(13) . . ?
N1 Yb1 Zn1 136.75(14) . . ?
N1 Yb1 N2 81.01(17) . . ?
Yb1 Zn1 Yb1 127.25(2) . 2_666 ?
Zn1 Zn1 Yb1 63.83(2) 2_666 . ?
Zn1 Zn1 Yb1 63.42(2) 2_666 2_666 ?
O15 Zn1 Yb1 96.70(11) 2_666 . ?
O15 Zn1 Yb1 39.78(11) 2_666 2_666 ?
O15 Zn1 Yb1 95.49(10) . 2_666 ?
O15 Zn1 Yb1 40.38(10) . . ?
O15 Zn1 Zn1 42.66(10) 2_666 2_666 ?
O15 Zn1 Zn1 41.58(9) . 2_666 ?
O15 Zn1 O15 84.25(14) 2_666 . ?
O15 Zn1 O1 78.62(15) 2_666 2_666 ?
O15 Zn1 O6 96.46(16) 2_666 . ?
O15 Zn1 O3 153.71(16) 2_666 2_666 ?
O15 Zn1 O3 96.36(15) . 2_666 ?
O5 Zn1 Yb1 150.02(11) . 2_666 ?
O5 Zn1 Yb1 39.02(10) . . ?
O5 Zn1 Zn1 95.95(11) . 2_666 ?
O5 Zn1 O15 110.27(15) . 2_666 ?
O5 Zn1 O15 79.21(14) . . ?
O5 Zn1 O1 169.23(14) . 2_666 ?
O5 Zn1 O6 85.14(16) . . ?
O5 Zn1 O3 95.58(15) . 2_666 ?
O1 Zn1 Yb1 136.25(10) 2_666 . ?
O1 Zn1 Yb1 39.44(10) 2_666 2_666 ?
O1 Zn1 Zn1 86.60(11) 2_666 2_666 ?
O1 Zn1 O15 96.10(15) 2_666 . ?
O1 Zn1 O3 75.17(15) 2_666 2_666 ?
O6 Zn1 Yb1 123.52(13) . . ?
O6 Zn1 Yb1 95.49(12) . 2_666 ?
O6 Zn1 Zn1 136.74(13) . 2_666 ?
O6 Zn1 O15 163.52(17) . . ?
O6 Zn1 O1 100.19(16) . 2_666 ?
O6 Zn1 O3 90.25(17) . 2_666 ?
O3 Zn1 Yb1 100.67(11) 2_666 . ?
O3 Zn1 Yb1 114.38(11) 2_666 2_666 ?
O3 Zn1 Zn1 132.34(11) 2_666 2_666 ?
N2 O13 Yb1 97.8(4) . . ?
Yb1 O15 H15 121(3) . . ?
Zn1 O15 Yb1 103.50(15) . . ?
Zn1 O15 Yb1 105.44(16) 2_666 . ?
Zn1 O15 Zn1 95.75(14) 2_666 . ?
Zn1 O15 H15 114(3) . . ?
Zn1 O15 H15 114(3) 2_666 . ?
Zn1 O5 Yb1 106.32(15) . . ?
C10 O5 Yb1 125.6(3) . . ?
C10 O5 Zn1 126.5(3) . . ?
Zn1 O1 Yb1 105.18(15) 2_666 . ?
C1 O1 Yb1 136.8(4) . . ?
C1 O1 Zn1 118.1(3) . 2_666 ?
N2 O12 Yb1 93.7(4) . . ?
C16 O6 Zn1 130.2(4) . . ?
N1 O10 Yb1 95.8(4) . . ?
C2 O3 Zn1 114.5(3) . 2_666 ?
C2 O3 C9 117.9(5) . . ?
C9 O3 Zn1 127.2(4) . 2_666 ?
C16 O8 C17 117.0(5) . . ?
C18 O7 Yb1 124.4(4) . . ?
C11 O7 Yb1 117.2(3) . . ?
C11 O7 C18 115.5(5) . . ?
C7 O2 Yb1 136.9(4) . . ?
C7 O4 C8 117.3(6) . . ?
N1 O9 Yb1 94.3(4) . . ?
O13 N2 Yb1 56.3(3) . . ?
O12 N2 Yb1 60.3(3) . . ?
O12 N2 O13 116.6(5) . . ?
O14 N2 Yb1 176.9(6) . . ?
O14 N2 O13 120.8(7) . . ?
O14 N2 O12 122.6(7) . . ?
O10 N1 Yb1 57.7(3) . . ?
O9 N1 Yb1 59.3(3) . . ?
O9 N1 O10 116.6(5) . . ?
O11 N1 Yb1 175.9(5) . . ?
O11 N1 O10 121.1(6) . . ?
O11 N1 O9 122.2(6) . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C1 C2 117.4(5) . . ?
O1 C1 C6 124.9(5) . . ?
C6 C1 C2 117.6(5) . . ?
C10 C15 C16 120.1(5) . . ?
C10 C15 C14 120.3(6) . . ?
C14 C15 C16 119.6(6) . . ?
O6 C16 O8 120.7(6) . . ?
O6 C16 C15 126.6(5) . . ?
O8 C16 C15 112.7(6) . . ?
O3 C2 C1 114.3(5) . . ?
O3 C2 C3 123.9(6) . . ?
C3 C2 C1 121.8(6) . . ?
O7 C11 C10 113.6(5) . . ?
C12 C11 O7 125.1(6) . . ?
C12 C11 C10 121.3(6) . . ?
O5 C10 C15 125.3(5) . . ?
O5 C10 C11 117.0(5) . . ?
C15 C10 C11 117.7(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(6) . . ?
C13 C14 H14 120.0 . . ?
C1 C6 C7 120.4(6) . . ?
C1 C6 C5 119.6(6) . . ?
C5 C6 C7 120.0(6) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C7 O4 120.9(6) . . ?
O2 C7 C6 125.5(6) . . ?
O4 C7 C6 113.6(6) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(7) . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.8(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 H5 119.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(7) . . ?
C5 C4 H4 120.1 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C19 C20 175.5(17) . . ?
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 . . ?

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
Yb1 O13 N2 O12 1.0(6) . . . . ?
Yb1 O13 N2 O14 -178.9(6) . . . . ?
Yb1 O5 C10 C15 -172.3(4) . . . . ?
Yb1 O5 C10 C11 7.7(7) . . . . ?
Yb1 O1 C1 C2 -171.5(4) . . . . ?
Yb1 O1 C1 C6 4.8(8) . . . . ?
Yb1 O12 N2 O13 -0.9(6) . . . . ?
Yb1 O12 N2 O14 178.9(6) . . . . ?
Yb1 O10 N1 O9 7.8(6) . . . . ?
Yb1 O10 N1 O11 -175.4(6) . . . . ?
Yb1 O7 C11 C10 -9.4(6) . . . . ?
Yb1 O7 C11 C12 171.8(5) . . . . ?
Yb1 O2 C7 O4 161.4(4) . . . . ?
Yb1 O2 C7 C6 -19.0(10) . . . . ?
Yb1 O9 N1 O10 -7.7(6) . . . . ?
Yb1 O9 N1 O11 175.6(6) . . . . ?
Zn1 O5 C10 C15 24.3(7) . . . . ?
Zn1 O5 C10 C11 -155.7(4) . . . . ?
Zn1 O1 C1 C2 9.2(6) 2_666 . . . ?
Zn1 O1 C1 C6 -174.5(4) 2_666 . . . ?
Zn1 O6 C16 O8 -168.0(4) . . . . ?
Zn1 O6 C16 C15 11.1(10) . . . . ?
Zn1 O3 C2 C1 0.1(6) 2_666 . . . ?
Zn1 O3 C2 C3 178.8(5) 2_666 . . . ?
O1 C1 C2 O3 -5.9(7) . . . . ?
O1 C1 C2 C3 175.5(5) . . . . ?
O1 C1 C6 C7 6.2(9) . . . . ?
O1 C1 C6 C5 -176.3(5) . . . . ?
O3 C2 C3 C4 -177.9(6) . . . . ?
O7 C11 C10 O5 2.1(7) . . . . ?
O7 C11 C10 C15 -177.9(5) . . . . ?
O7 C11 C12 C13 178.5(6) . . . . ?
C17 O8 C16 O6 -3.5(9) . . . . ?
C17 O8 C16 C15 177.3(6) . . . . ?
C18 O7 C11 C10 -171.2(5) . . . . ?
C18 O7 C11 C12 10.1(9) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C1 C6 C7 O2 0.4(10) . . . . ?
C1 C6 C7 O4 -180.0(5) . . . . ?
C1 C6 C5 C4 1.7(10) . . . . ?
C15 C14 C13 C12 1.5(11) . . . . ?
C16 C15 C10 O5 -0.1(9) . . . . ?
C16 C15 C10 C11 179.9(5) . . . . ?
C16 C15 C14 C13 178.9(6) . . . . ?
C2 C1 C6 C7 -177.5(5) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C11 C12 C13 C14 -1.1(11) . . . . ?
C10 C15 C16 O6 -18.8(10) . . . . ?
C10 C15 C16 O8 160.4(5) . . . . ?
C10 C15 C14 C13 -0.8(10) . . . . ?
C10 C11 C12 C13 -0.1(10) . . . . ?
C14 C15 C16 O6 161.5(6) . . . . ?
C14 C15 C16 O8 -19.3(8) . . . . ?
C14 C15 C10 O5 179.6(5) . . . . ?
C14 C15 C10 C11 -0.4(8) . . . . ?
C6 C1 C2 O3 177.5(5) . . . . ?
C6 C1 C2 C3 -1.1(9) . . . . ?
C6 C5 C4 C3 -2.3(11) . . . . ?
C9 O3 C2 C1 173.2(5) . . . . ?
C9 O3 C2 C3 -8.2(9) . . . . ?
C7 C6 C5 C4 179.2(7) . . . . ?
C12 C11 C10 O5 -179.1(6) . . . . ?
C12 C11 C10 C15 0.9(9) . . . . ?
C5 C6 C7 O2 -177.1(6) . . . . ?
C5 C6 C7 O4 2.5(9) . . . . ?
C8 O4 C7 O2 -0.1(9) . . . . ?
C8 O4 C7 C6 -179.7(6) . . . . ?

_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_1b
_audit_block_doi                 10.5517/ccdc.csd.cc1pwphr
_database_code_depnum_ccdc_archive 'CCDC 1575745'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H42 N4 O30 Tb2 Zn2, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H48 N6 O30 Tb2 Zn2'
_chemical_formula_weight         1565.44
_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'
Tb Tb -0.1723 4.1537 '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                   10.8386(9)
_cell_length_b                   11.0943(5)
_cell_length_c                   13.3764(9)
_cell_angle_alpha                111.335(5)
_cell_angle_beta                 101.544(7)
_cell_angle_gamma                102.840(6)
_cell_volume                     1389.11(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    290.83(10)
_cell_measurement_theta_max      27.4960
_cell_measurement_theta_min      3.7470
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.35
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9549
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.83(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   16.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3041  -99.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   32.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -57.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   60.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -99.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -42.00   42.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -38.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega    3.00   43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   57.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00   36.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -57.0000  -60.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0243049000
_diffrn_orient_matrix_UB_12      0.0016349000
_diffrn_orient_matrix_UB_13      0.0457670000
_diffrn_orient_matrix_UB_21      0.0659183000
_diffrn_orient_matrix_UB_22      0.0184898000
_diffrn_orient_matrix_UB_23      0.0350427000
_diffrn_orient_matrix_UB_31      0.0067892000
_diffrn_orient_matrix_UB_32      0.0701170000
_diffrn_orient_matrix_UB_33      0.0161604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4508
_reflns_number_total             5447
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.048
_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)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8A,H8B,H8C} of C8, {H17A,H17B,H17C} of C17
 At 1.5 times of:
  {H9A,H9B,H9C} of C9, {H19A,H19B,H19C} of C19, {H21A,H21B,H21C} of C21,
  {H18A,H18B,H18C} of C18
2. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C4(H4), C3(H3), C14(H14), C5(H5)
3.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C)
;
_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
Tb1 Tb 0.51646(3) 0.77248(2) 0.28278(2) 0.03380(10) Uani 1 1 d . . . . .
Zn1 Zn 0.47151(6) 1.08348(6) 0.43295(5) 0.03092(15) Uani 1 1 d . . . . .
O7 O 0.2946(4) 1.0719(4) 0.3119(3) 0.0452(10) Uani 1 1 d . . . . .
O3 O 0.5681(4) 0.8258(4) 0.1252(3) 0.0483(10) Uani 1 1 d . . . . .
C10 C 0.2297(5) 1.1414(5) 0.4758(4) 0.0339(12) Uani 1 1 d . . . . .
O6 O 0.2595(4) 1.2069(4) 0.7120(3) 0.0469(10) Uani 1 1 d . . . . .
O5 O 0.3515(3) 1.1506(3) 0.5285(3) 0.0354(8) Uani 1 1 d . . . . .
O8 O 0.0591(5) 1.2308(5) 0.6855(4) 0.0734(14) Uani 1 1 d . . . . .
C11 C 0.1965(6) 1.1024(5) 0.3579(4) 0.0368(13) Uani 1 1 d . . . . .
C15 C 0.1321(6) 1.1672(5) 0.5268(5) 0.0414(14) Uani 1 1 d . . . . .
C7 C 0.6367(6) 1.2909(6) 0.3780(5) 0.0515(17) Uani 1 1 d . . . . .
C2 C 0.6148(6) 0.9627(7) 0.1454(5) 0.0480(15) Uani 1 1 d . . . . .
C18 C 0.2740(6) 1.0462(6) 0.1951(4) 0.0505(16) Uani 1 1 d . . . . .
H18A H 0.259327 1.123574 0.184496 0.076 Uiso 1 1 calc GR . . . .
H18B H 0.197838 0.966470 0.148381 0.076 Uiso 1 1 calc GR . . . .
H18C H 0.351232 1.031586 0.174580 0.076 Uiso 1 1 calc GR . . . .
C16 C 0.1583(6) 1.2038(6) 0.6489(5) 0.0455(14) Uani 1 1 d . . . . .
C1 C 0.6068(5) 1.0578(6) 0.2499(4) 0.0368(13) Uani 1 1 d . . . . .
C6 C 0.6461(6) 1.1959(6) 0.2764(5) 0.0444(15) Uani 1 1 d . . . . .
C13 C -0.0196(7) 1.1264(7) 0.3510(6) 0.0630(19) Uani 1 1 d . . . . .
H13 H -0.101275 1.123688 0.310234 0.076 Uiso 1 1 calc R . . . .
C12 C 0.0745(6) 1.0966(6) 0.2975(5) 0.0516(16) Uani 1 1 d . . . . .
H12 H 0.055038 1.072604 0.220513 0.062 Uiso 1 1 calc R . . . .
C4 C 0.7026(8) 1.1486(8) 0.1040(6) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.735928 1.179375 0.055674 0.085 Uiso 1 1 calc R . . . .
C3 C 0.6627(7) 1.0096(8) 0.0742(6) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.668197 0.948773 0.006973 0.084 Uiso 1 1 calc R . . . .
C14 C 0.0087(7) 1.1596(7) 0.4633(6) 0.0619(18) Uani 1 1 d . . . . .
H14 H -0.055146 1.177617 0.498586 0.074 Uiso 1 1 calc R . . . .
C5 C 0.6958(7) 1.2425(7) 0.2002(6) 0.0589(18) Uani 1 1 d . . . . .
H5 H 0.722672 1.334997 0.216527 0.071 Uiso 1 1 calc R . . . .
O1 O 0.5606(3) 1.0017(3) 0.3145(3) 0.0340(8) Uani 1 1 d . . . . .
O2 O 0.5718(5) 1.2681(4) 0.4361(3) 0.0542(12) Uani 1 1 d . . . . .
O4 O 0.7128(5) 1.4186(5) 0.4066(4) 0.0829(16) Uani 1 1 d . . . . .
O9 O 0.5888(3) 1.1209(3) 0.5890(3) 0.0305(8) Uani 1 1 d . . . . .
O10 O 0.3836(5) 0.5797(4) 0.3044(4) 0.0574(12) Uani 1 1 d . . . . .
O11 O 0.5560(5) 0.5525(4) 0.2549(4) 0.0667(13) Uani 1 1 d . . . . .
N1 N 0.4511(7) 0.5030(5) 0.2718(5) 0.0601(16) Uani 1 1 d . . . . .
C9 C 0.5912(9) 0.7299(8) 0.0248(6) 0.089(3) Uani 1 1 d . . . . .
H9A H 0.684905 0.744232 0.038944 0.134 Uiso 1 1 calc GR . . . .
H9B H 0.557483 0.746025 -0.039568 0.134 Uiso 1 1 calc GR . . . .
H9C H 0.546156 0.637430 0.010109 0.134 Uiso 1 1 calc GR . . . .
O12 O 0.4147(6) 0.3834(5) 0.2581(5) 0.0972(19) Uani 1 1 d . . . . .
O14 O 0.3693(5) 0.5857(4) 0.0917(3) 0.0648(13) Uani 1 1 d . . . . .
O13 O 0.2974(4) 0.7517(4) 0.1672(4) 0.0596(12) Uani 1 1 d . . . . .
N2 N 0.2786(7) 0.6407(5) 0.0846(5) 0.0693(18) Uani 1 1 d . . . . .
O15 O 0.1809(7) 0.5921(6) 0.0035(5) 0.130(3) Uani 1 1 d . . . . .
C20 C 0.0672(13) 1.2609(15) 0.0806(12) 0.126(4) Uani 1 1 d . U . . .
N3 N 0.0665(13) 1.1615(14) 0.0189(10) 0.177(5) Uani 1 1 d . U . . .
C19 C 0.0622(12) 1.3799(13) 0.1658(11) 0.155(5) Uani 1 1 d . U . . .
H19A H 0.014937 1.354495 0.212388 0.233 Uiso 1 1 calc GR . . . .
H19B H 0.017130 1.427038 0.131414 0.233 Uiso 1 1 calc GR . . . .
H19C H 0.151036 1.438862 0.211271 0.233 Uiso 1 1 calc GR . . . .
C17 C 0.0776(8) 1.2683(8) 0.8048(6) 0.087(2) Uani 1 1 d . . . . .
H17A H -0.002844 1.278399 0.821066 0.104 Uiso 1 1 calc GR . . . .
H17B H 0.148947 1.353145 0.848779 0.104 Uiso 1 1 calc GR . . . .
H17C H 0.098973 1.198043 0.823484 0.104 Uiso 1 1 calc GR . . . .
C8 C 0.7041(10) 1.5251(8) 0.5061(7) 0.099(3) Uani 1 1 d . U . . .
H8A H 0.623823 1.545964 0.486451 0.118 Uiso 1 1 calc GR . . . .
H8B H 0.779535 1.605818 0.533182 0.118 Uiso 1 1 calc GR . . . .
H8C H 0.703178 1.493605 0.564032 0.118 Uiso 1 1 calc GR . . . .
C21 C 0.7255(13) 1.1756(13) 0.6045(11) 0.181(5) Uani 1 1 d . U . . .
H21A H 0.746036 1.269480 0.616365 0.271 Uiso 1 1 calc GR . . . .
H21B H 0.746296 1.124368 0.538677 0.271 Uiso 1 1 calc GR . . . .
H21C H 0.777241 1.170267 0.669069 0.271 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
Tb1 Zn1 3.5033(7) . ?
Tb1 O3 2.518(4) . ?
Tb1 O6 2.372(4) 2_676 ?
Tb1 O5 2.365(3) 2_676 ?
Tb1 O1 2.338(3) . ?
Tb1 O9 2.356(4) 2_676 ?
Tb1 O10 2.446(4) . ?
Tb1 O11 2.479(4) . ?
Tb1 N1 2.856(5) . ?
Tb1 O14 2.533(4) . ?
Tb1 O13 2.472(4) . ?
Tb1 N2 2.929(6) . ?
Zn1 Zn1 3.0842(10) 2_676 ?
Zn1 O7 2.193(3) . ?
Zn1 O5 2.070(4) . ?
Zn1 O1 2.055(3) . ?
Zn1 O2 2.076(4) . ?
Zn1 O9 2.054(3) . ?
Zn1 O9 2.106(3) 2_676 ?
O7 C11 1.376(6) . ?
O7 C18 1.443(6) . ?
O3 C2 1.393(6) . ?
O3 C9 1.487(7) . ?
C10 O5 1.329(6) . ?
C10 C11 1.418(7) . ?
C10 C15 1.396(7) . ?
O6 C16 1.228(6) . ?
O8 C16 1.317(7) . ?
O8 C17 1.454(7) . ?
C11 C12 1.379(7) . ?
C15 C16 1.480(7) . ?
C15 C14 1.400(8) . ?
C7 C6 1.424(8) . ?
C7 O2 1.202(7) . ?
C7 O4 1.339(7) . ?
C2 C1 1.446(8) . ?
C2 C3 1.373(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 C6 1.382(7) . ?
C1 O1 1.346(6) . ?
C6 C5 1.441(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.389(9) . ?
C13 C14 1.361(8) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(9) . ?
C4 C5 1.357(9) . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
O4 C8 1.460(8) . ?
O9 C21 1.412(13) . ?
O10 N1 1.258(7) . ?
O11 N1 1.249(7) . ?
N1 O12 1.230(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O14 N2 1.272(7) . ?
O13 N2 1.260(6) . ?
N2 O15 1.204(6) . ?
C20 N3 1.108(15) . ?
C20 C19 1.417(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O3 Tb1 Zn1 96.82(8) . . ?
O3 Tb1 N1 123.17(15) . . ?
O3 Tb1 O14 68.78(14) . . ?
O3 Tb1 N2 70.52(16) . . ?
O6 Tb1 Zn1 113.50(9) 2_676 . ?
O6 Tb1 O3 68.63(13) 2_676 . ?
O6 Tb1 O10 119.18(14) 2_676 . ?
O6 Tb1 O11 69.92(15) 2_676 . ?
O6 Tb1 N1 95.04(17) 2_676 . ?
O6 Tb1 O14 107.41(15) 2_676 . ?
O6 Tb1 O13 144.30(14) 2_676 . ?
O6 Tb1 N2 127.99(17) 2_676 . ?
O5 Tb1 Zn1 74.66(8) 2_676 . ?
O5 Tb1 O3 130.63(13) 2_676 . ?
O5 Tb1 O6 70.91(13) 2_676 2_676 ?
O5 Tb1 O10 86.85(13) 2_676 . ?
O5 Tb1 O11 84.79(13) 2_676 . ?
O5 Tb1 N1 87.11(13) 2_676 . ?
O5 Tb1 O14 152.36(12) 2_676 . ?
O5 Tb1 O13 142.55(14) 2_676 . ?
O5 Tb1 N2 158.56(16) 2_676 . ?
O1 Tb1 Zn1 34.40(9) . . ?
O1 Tb1 O3 64.75(11) . . ?
O1 Tb1 O6 89.33(12) . 2_676 ?
O1 Tb1 O5 87.96(11) . 2_676 ?
O1 Tb1 O9 70.13(11) . 2_676 ?
O1 Tb1 O10 147.21(14) . . ?
O1 Tb1 O11 159.24(15) . . ?
O1 Tb1 N1 171.96(16) . . ?
O1 Tb1 O14 119.68(12) . . ?
O1 Tb1 O13 82.01(12) . . ?
O1 Tb1 N2 101.07(13) . . ?
O9 Tb1 Zn1 35.80(8) 2_676 . ?
O9 Tb1 O3 128.42(11) 2_676 . ?
O9 Tb1 O6 134.99(12) 2_676 2_676 ?
O9 Tb1 O5 68.83(12) 2_676 2_676 ?
O9 Tb1 O10 77.82(13) 2_676 . ?
O9 Tb1 O11 124.36(14) 2_676 . ?
O9 Tb1 N1 102.13(16) 2_676 . ?
O9 Tb1 O14 117.58(15) 2_676 . ?
O9 Tb1 O13 73.83(13) 2_676 . ?
O9 Tb1 N2 95.78(16) 2_676 . ?
O10 Tb1 Zn1 113.51(11) . . ?
O10 Tb1 O3 137.91(13) . . ?
O10 Tb1 O11 51.75(16) . . ?
O10 Tb1 N1 26.01(16) . . ?
O10 Tb1 O14 69.65(14) . . ?
O10 Tb1 O13 82.65(14) . . ?
O10 Tb1 N2 75.00(15) . . ?
O11 Tb1 Zn1 155.90(12) . . ?
O11 Tb1 O3 106.19(14) . . ?
O11 Tb1 N1 25.86(16) . . ?
O11 Tb1 O14 69.41(15) . . ?
O11 Tb1 N2 92.56(16) . . ?
N1 Tb1 Zn1 137.74(14) . . ?
N1 Tb1 N2 81.54(15) . . ?
O14 Tb1 Zn1 127.43(11) . . ?
O14 Tb1 N1 65.37(14) . . ?
O14 Tb1 N2 25.64(14) . . ?
O13 Tb1 Zn1 76.89(10) . . ?
O13 Tb1 O3 76.40(15) . . ?
O13 Tb1 O11 115.04(14) . . ?
O13 Tb1 N1 98.14(15) . . ?
O13 Tb1 O14 50.84(15) . . ?
O13 Tb1 N2 25.21(15) . . ?
N2 Tb1 Zn1 101.94(13) . . ?
Tb1 Zn1 Tb1 127.820(16) . 2_676 ?
Zn1 Zn1 Tb1 63.80(2) 2_676 2_676 ?
Zn1 Zn1 Tb1 64.01(2) 2_676 . ?
O7 Zn1 Tb1 115.43(10) . 2_676 ?
O7 Zn1 Tb1 100.76(10) . . ?
O7 Zn1 Zn1 134.48(11) . 2_676 ?
O5 Zn1 Tb1 40.74(9) . 2_676 ?
O5 Zn1 Tb1 137.52(9) . . ?
O5 Zn1 Zn1 88.60(8) . 2_676 ?
O5 Zn1 O7 74.95(13) . . ?
O5 Zn1 O2 98.74(15) . . ?
O5 Zn1 O9 97.06(14) . 2_676 ?
O1 Zn1 Tb1 40.01(8) . . ?
O1 Zn1 Tb1 149.01(9) . 2_676 ?
O1 Zn1 Zn1 96.05(9) . 2_676 ?
O1 Zn1 O7 95.53(14) . . ?
O1 Zn1 O5 169.94(14) . . ?
O1 Zn1 O2 84.15(15) . . ?
O1 Zn1 O9 80.80(13) . 2_676 ?
O2 Zn1 Tb1 94.38(11) . 2_676 ?
O2 Zn1 Tb1 123.65(13) . . ?
O2 Zn1 Zn1 135.75(12) . 2_676 ?
O2 Zn1 O7 89.18(16) . . ?
O2 Zn1 O9 163.89(16) . 2_676 ?
O9 Zn1 Tb1 96.74(9) . . ?
O9 Zn1 Tb1 40.36(10) . 2_676 ?
O9 Zn1 Tb1 95.56(9) 2_676 2_676 ?
O9 Zn1 Tb1 40.87(10) 2_676 . ?
O9 Zn1 Zn1 42.80(9) . 2_676 ?
O9 Zn1 Zn1 41.51(8) 2_676 2_676 ?
O9 Zn1 O7 97.93(14) 2_676 . ?
O9 Zn1 O7 155.58(15) . . ?
O9 Zn1 O5 80.64(14) . . ?
O9 Zn1 O1 108.80(14) . . ?
O9 Zn1 O2 95.20(14) . . ?
O9 Zn1 O9 84.31(13) . 2_676 ?
C11 O7 Zn1 114.1(3) . . ?
C11 O7 C18 117.6(4) . . ?
C18 O7 Zn1 128.1(3) . . ?
C2 O3 Tb1 118.0(3) . . ?
C2 O3 C9 114.2(5) . . ?
C9 O3 Tb1 125.4(3) . . ?
O5 C10 C11 117.1(5) . . ?
O5 C10 C15 125.4(5) . . ?
C15 C10 C11 117.4(5) . . ?
C16 O6 Tb1 137.8(4) . 2_676 ?
Zn1 O5 Tb1 104.43(14) . 2_676 ?
C10 O5 Tb1 136.8(3) . 2_676 ?
C10 O5 Zn1 118.7(3) . . ?
C16 O8 C17 116.4(5) . . ?
O7 C11 C10 114.5(4) . . ?
O7 C11 C12 124.6(5) . . ?
C12 C11 C10 120.9(6) . . ?
C10 C15 C16 120.3(5) . . ?
C10 C15 C14 120.3(5) . . ?
C14 C15 C16 119.3(6) . . ?
O2 C7 C6 128.0(5) . . ?
O2 C7 O4 120.3(6) . . ?
O4 C7 C6 111.7(6) . . ?
O3 C2 C1 114.4(4) . . ?
C3 C2 O3 125.3(6) . . ?
C3 C2 C1 120.3(6) . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C16 O8 121.5(5) . . ?
O6 C16 C15 125.3(6) . . ?
O8 C16 C15 113.2(5) . . ?
C6 C1 C2 119.3(5) . . ?
O1 C1 C2 115.6(4) . . ?
O1 C1 C6 125.1(5) . . ?
C7 C6 C5 120.5(5) . . ?
C1 C6 C7 120.1(5) . . ?
C1 C6 C5 119.4(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.5(6) . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C3 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C5 C4 C3 123.5(6) . . ?
C2 C3 C4 118.9(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.3(6) . . ?
C13 C14 H14 119.4 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.7(6) . . ?
C4 C5 H5 120.7 . . ?
Zn1 O1 Tb1 105.59(13) . . ?
C1 O1 Tb1 126.0(3) . . ?
C1 O1 Zn1 126.8(3) . . ?
C7 O2 Zn1 130.1(4) . . ?
C7 O4 C8 116.0(6) . . ?
Zn1 O9 Tb1 105.26(14) . 2_676 ?
Zn1 O9 Tb1 103.34(14) 2_676 2_676 ?
Zn1 O9 Zn1 95.69(13) . 2_676 ?
C21 O9 Tb1 122.4(6) . 2_676 ?
C21 O9 Zn1 114.3(5) . 2_676 ?
C21 O9 Zn1 112.2(5) . . ?
N1 O10 Tb1 95.5(4) . . ?
N1 O11 Tb1 94.2(4) . . ?
O10 N1 Tb1 58.5(3) . . ?
O11 N1 Tb1 60.0(3) . . ?
O11 N1 O10 118.1(5) . . ?
O12 N1 Tb1 174.4(4) . . ?
O12 N1 O10 120.5(7) . . ?
O12 N1 O11 121.5(6) . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 O14 Tb1 94.9(3) . . ?
N2 O13 Tb1 98.1(4) . . ?
O14 N2 Tb1 59.5(3) . . ?
O13 N2 Tb1 56.7(3) . . ?
O13 N2 O14 116.1(5) . . ?
O15 N2 Tb1 177.1(5) . . ?
O15 N2 O14 122.8(6) . . ?
O15 N2 O13 121.1(7) . . ?
N3 C20 C19 173.7(16) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O3 C2 C1 -9.9(6) . . . . ?
Tb1 O3 C2 C3 171.6(5) . . . . ?
Tb1 O6 C16 O8 -159.8(4) 2_676 . . . ?
Tb1 O6 C16 C15 21.9(9) 2_676 . . . ?
Tb1 O10 N1 O11 7.1(6) . . . . ?
Tb1 O10 N1 O12 -173.5(5) . . . . ?
Tb1 O11 N1 O10 -7.0(6) . . . . ?
Tb1 O11 N1 O12 173.6(5) . . . . ?
Tb1 O14 N2 O13 -0.8(6) . . . . ?
Tb1 O14 N2 O15 178.0(7) . . . . ?
Tb1 O13 N2 O14 0.9(6) . . . . ?
Tb1 O13 N2 O15 -178.0(6) . . . . ?
Zn1 O7 C11 C10 2.6(5) . . . . ?
Zn1 O7 C11 C12 -177.3(4) . . . . ?
O7 C11 C12 C13 178.6(6) . . . . ?
O3 C2 C1 C6 -177.7(5) . . . . ?
O3 C2 C1 O1 2.5(7) . . . . ?
O3 C2 C3 C4 178.3(6) . . . . ?
C10 C11 C12 C13 -1.3(9) . . . . ?
C10 C15 C16 O6 -4.4(9) . . . . ?
C10 C15 C16 O8 177.2(5) . . . . ?
C10 C15 C14 C13 0.4(9) . . . . ?
O5 C10 C11 O7 3.2(6) . . . . ?
O5 C10 C11 C12 -176.9(5) . . . . ?
O5 C10 C15 C16 -2.1(8) . . . . ?
O5 C10 C15 C14 177.4(5) . . . . ?
C11 C10 O5 Tb1 172.4(3) . . . 2_676 ?
C11 C10 O5 Zn1 -7.9(5) . . . . ?
C11 C10 C15 C16 177.9(5) . . . . ?
C11 C10 C15 C14 -2.6(8) . . . . ?
C15 C10 O5 Tb1 -7.6(8) . . . 2_676 ?
C15 C10 O5 Zn1 172.1(4) . . . . ?
C15 C10 C11 O7 -176.9(4) . . . . ?
C15 C10 C11 C12 3.0(8) . . . . ?
C7 C6 C5 C4 -179.7(6) . . . . ?
C2 C1 C6 C7 178.9(5) . . . . ?
C2 C1 C6 C5 -0.8(8) . . . . ?
C2 C1 O1 Tb1 7.3(6) . . . . ?
C2 C1 O1 Zn1 -155.9(4) . . . . ?
C18 O7 C11 C10 -173.2(4) . . . . ?
C18 O7 C11 C12 6.9(8) . . . . ?
C16 C15 C14 C13 180.0(6) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C1 C6 C5 C4 0.0(9) . . . . ?
C6 C7 O2 Zn1 11.7(10) . . . . ?
C6 C7 O4 C8 176.5(6) . . . . ?
C6 C1 O1 Tb1 -172.5(4) . . . . ?
C6 C1 O1 Zn1 24.3(7) . . . . ?
C12 C13 C14 C15 1.4(10) . . . . ?
C3 C2 C1 C6 0.9(9) . . . . ?
C3 C2 C1 O1 -178.9(5) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
C14 C15 C16 O6 176.1(6) . . . . ?
C14 C15 C16 O8 -2.4(8) . . . . ?
C14 C13 C12 C11 -0.9(10) . . . . ?
C5 C4 C3 C2 -0.8(11) . . . . ?
O1 C1 C6 C7 -1.3(8) . . . . ?
O1 C1 C6 C5 179.0(5) . . . . ?
O2 C7 C6 C1 -18.0(10) . . . . ?
O2 C7 C6 C5 161.7(6) . . . . ?
O2 C7 O4 C8 -3.8(9) . . . . ?
O4 C7 C6 C1 161.7(5) . . . . ?
O4 C7 C6 C5 -18.6(8) . . . . ?
O4 C7 O2 Zn1 -168.0(4) . . . . ?
C9 O3 C2 C1 -173.1(5) . . . . ?
C9 O3 C2 C3 8.3(8) . . . . ?
C17 O8 C16 O6 1.7(9) . . . . ?
C17 O8 C16 C15 -179.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
