# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1590441'
_audit_update_record             
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Dy2 N6 O14, 4(O)'
_chemical_formula_sum            'C42 H42 Dy2 N6 O18'
_chemical_formula_weight         1243.82
_chemical_absolute_configuration unk
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, -y, z+1/2'

_cell_length_a                   17.5291(14)
_cell_length_b                   17.5291(14)
_cell_length_c                   14.569(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4476.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13032
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.550
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17905
_diffrn_reflns_point_group_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.2822
	          2theta: 29.8528
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.2822
	          2theta: 29.8528
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.2822
	          2theta: 29.8528
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.031722
_diffrn_orient_matrix_UB_12      0.006168
_diffrn_orient_matrix_UB_13      -0.047012
_diffrn_orient_matrix_UB_21      -0.041622
_diffrn_orient_matrix_UB_22      0.023471
_diffrn_orient_matrix_UB_23      0.031164
_diffrn_orient_matrix_UB_31      0.027326
_diffrn_orient_matrix_UB_32      0.062119
_diffrn_orient_matrix_UB_33      -0.010288
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.621
_reflns_Friedel_fraction_full    0.675
_reflns_Friedel_fraction_max     0.675
_reflns_number_gt                6407
_reflns_number_total             6651
_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.
 In this heavy-atom structure as it was not possible to see clear electron-density peaks in difference maps which would correspond with acceptable locations for the various H atoms bonded to water oxygen atoms, the refinements were completed with no allowance for these water H atoms in the models. So these hydrogen atoms on the coordinated and lattice water molecules were added, but the number of hydrogen atoms have been added to in the formula, formula weight etc., values in the CIFs and crystal data tables. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Flack x determined using 2248 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.134
_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)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
N5 \\sim C37 \\sim C35 \\sim C34 \\sim C36: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O15 \\sim C14 \\sim C13 \\sim C10 \\sim C9 \\sim N2: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.01
O17 \\sim O18 \\sim O5 \\sim C15 \\sim C16 \\sim C22 \\sim C21 \\sim N3 \\sim
C23 \\sim C24: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.01
O16 \\sim N1 \\sim C7 \\sim C8 \\sim C2 \\sim C1: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.01
O18 \\sim O17 \\sim O16 \\sim O15: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C37(H37A,H37B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C20(H20), C17(H17), N1(H1), N3(H3), C6(H6), C3(H3A), C8(H8), C36(H36),
  C31(H31), C34(H34), C25(H25), C22(H22), C11(H11), C14(H14), C27(H27),
 C13(H13), C26(H26), C41(H41), C39(H39), C28(H28), C12(H12), C42(H42), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Dy1 Dy 0.37796(3) 0.46575(3) 0.37835(3) 0.02210(13) Uani 1 1 d . . . . .
Dy2 Dy 0.08787(3) 0.90450(3) 0.52478(3) 0.02864(15) Uani 1 1 d . . . . .
O3 O 0.4073(5) 0.5061(5) 0.6060(6) 0.040(2) Uani 1 1 d . . . . .
N5 N -0.3371(5) 1.0642(6) 0.4325(7) 0.037(2) Uani 1 1 d . U . . .
H5 H -0.360441 1.044172 0.478567 0.044 Uiso 1 1 calc R . . . .
O12 O -0.1380(6) 1.0808(6) 0.1693(6) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.0190(7) 0.6304(7) 0.4823(8) 0.033(2) Uani 1 1 d . . . . .
H20 H -0.026989 0.655175 0.493758 0.039 Uiso 1 1 calc R . . . .
O6 O 0.2936(4) 0.5574(5) 0.4397(6) 0.0337(18) Uani 1 1 d . . . . .
O5 O 0.2356(5) 0.4543(5) 0.3859(6) 0.0383(17) Uani 1 1 d . U . . .
C17 C 0.1568(6) 0.6290(6) 0.4812(7) 0.026(2) Uani 1 1 d . . . . .
H17 H 0.203014 0.652867 0.493607 0.032 Uiso 1 1 calc R . . . .
C29 C -0.1028(7) 0.9613(6) 0.5596(7) 0.027(2) Uani 1 1 d . . . . .
C30 C -0.1452(6) 1.0005(6) 0.4813(7) 0.028(2) Uani 1 1 d . . . . .
O4 O 0.3763(5) 0.4067(4) 0.5201(5) 0.0351(18) Uani 1 1 d . . . . .
N1 N 0.3364(7) 0.1950(6) 0.7437(6) 0.038(2) Uani 1 1 d . U . . .
H1 H 0.315728 0.182411 0.692358 0.045 Uiso 1 1 calc R . . . .
O1 O 0.5374(5) 0.4378(5) 0.9091(6) 0.0364(19) Uani 1 1 d . . . . .
C16 C 0.1557(6) 0.5569(6) 0.4457(7) 0.0274(19) Uani 1 1 d . U . . .
O13 O 0.3399(4) 0.3546(4) 0.3017(5) 0.0299(17) Uani 1 1 d . . . . .
O7 O 0.1533(4) 0.7841(5) 0.5285(6) 0.0393(18) Uani 1 1 d . . . . .
C2 C 0.3999(7) 0.3845(6) 0.6788(7) 0.028(2) Uani 1 1 d . U . . .
N3 N -0.0469(5) 0.5133(6) 0.4350(7) 0.0347(19) Uani 1 1 d . U . . .
H3 H -0.045250 0.464311 0.437554 0.042 Uiso 1 1 calc R . . . .
C21 C 0.0195(7) 0.5565(7) 0.4481(9) 0.035(2) Uani 1 1 d . U . . .
O9 O -0.0355(5) 0.9408(5) 0.5462(6) 0.043(2) Uani 1 1 d . . . . .
N4 N -0.2471(7) 0.6161(7) 0.6575(8) 0.050(3) Uani 1 1 d . . . . .
C7 C 0.3710(7) 0.2655(7) 0.7540(7) 0.034(2) Uani 1 1 d . U . . .
C6 C 0.4078(7) 0.2897(6) 0.8312(7) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.409256 0.258695 0.882953 0.037 Uiso 1 1 calc R . . . .
C3 C 0.4397(6) 0.4097(6) 0.7566(7) 0.025(2) Uani 1 1 d . . . . .
H3A H 0.462983 0.457375 0.757667 0.030 Uiso 1 1 calc R . . . .
N2 N 0.1717(8) 0.2065(8) 1.0315(9) 0.059(3) Uani 1 1 d . U . . .
O2 O 0.4724(5) 0.3547(5) 0.9925(5) 0.0348(19) Uani 1 1 d . . . . .
C15 C 0.2319(6) 0.5196(6) 0.4232(7) 0.028(2) Uani 1 1 d . U . . .
O14 O 0.2035(5) 0.9181(5) 0.4423(7) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.3669(8) 0.3119(7) 0.6752(8) 0.038(2) Uani 1 1 d . U . . .
H8 H 0.342786 0.294651 0.622230 0.046 Uiso 1 1 calc R . . . .
C33 C -0.1012(7) 1.0793(8) 0.2440(8) 0.037(3) Uani 1 1 d . . . . .
C36 C -0.2218(7) 1.0159(8) 0.4885(8) 0.036(2) Uani 1 1 d . U . . .
H36 H -0.248038 1.002734 0.541740 0.044 Uiso 1 1 calc R . . . .
O11 O -0.0311(6) 1.0935(8) 0.2509(9) 0.071(4) Uani 1 1 d . . . . .
O8 O 0.0289(5) 0.7820(5) 0.5571(6) 0.040(2) Uani 1 1 d . . . . .
C1 C 0.3941(6) 0.4372(7) 0.5974(7) 0.029(2) Uani 1 1 d . U . . .
C31 C -0.1061(7) 1.0223(7) 0.4011(7) 0.032(3) Uani 1 1 d . . . . .
H31 H -0.053914 1.013630 0.396242 0.039 Uiso 1 1 calc R . . . .
C34 C -0.2228(7) 1.0693(8) 0.3362(8) 0.038(2) Uani 1 1 d . U . . .
H34 H -0.249772 1.089964 0.287170 0.045 Uiso 1 1 calc R . . . .
C19 C 0.0912(7) 0.7484(6) 0.5319(7) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.4432(6) 0.3610(7) 0.8326(7) 0.029(2) Uani 1 1 d . . . . .
C32 C -0.1445(6) 1.0563(7) 0.3301(7) 0.031(2) Uani 1 1 d . . . . .
C25 C -0.1329(8) 0.5626(9) 0.5910(11) 0.053(4) Uani 1 1 d . . . . .
H25 H -0.085054 0.540897 0.599724 0.064 Uiso 1 1 calc R . . . .
C38 C -0.4536(7) 1.1292(9) 0.4116(9) 0.044(3) Uani 1 1 d . . . . .
C18 C 0.0876(6) 0.6669(6) 0.4990(7) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.2782(9) 0.1675(8) 0.8923(10) 0.051(3) Uani 1 1 d . U . . .
C5 C 0.4874(6) 0.3858(6) 0.9177(7) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.0880(7) 0.5190(7) 0.4300(9) 0.039(2) Uani 1 1 d . U . . .
H22 H 0.088077 0.469243 0.407642 0.047 Uiso 1 1 calc R . . . .
C35 C -0.2595(7) 1.0502(8) 0.4183(8) 0.038(2) Uani 1 1 d . U . . .
C11 C 0.3005(10) 0.1706(10) 0.9832(11) 0.062(4) Uani 1 1 d . . . . .
H11 H 0.350252 0.159217 1.000573 0.074 Uiso 1 1 calc R . . . .
C24 C -0.1615(7) 0.5743(8) 0.5024(9) 0.039(2) Uani 1 1 d . U . . .
C14 C 0.2020(11) 0.1856(10) 0.8697(12) 0.069(3) Uani 1 1 d . U . . .
H14 H 0.185493 0.186117 0.808978 0.083 Uiso 1 1 calc R . . . .
C27 C -0.2759(8) 0.6232(8) 0.5749(10) 0.050(3) Uani 1 1 d . . . . .
H27 H -0.325266 0.641887 0.568476 0.060 Uiso 1 1 calc R . . . .
C13 C 0.1520(10) 0.2029(10) 0.9419(11) 0.061(3) Uani 1 1 d . U . . .
H13 H 0.101357 0.212624 0.927019 0.073 Uiso 1 1 calc R . . . .
C9 C 0.3358(10) 0.1435(10) 0.8196(11) 0.064(3) Uani 1 1 d . U . . .
H9A H 0.386246 0.141606 0.846793 0.076 Uiso 1 1 calc R . . . .
H9B H 0.323212 0.092706 0.797975 0.076 Uiso 1 1 calc R . . . .
C26 C -0.1780(9) 0.5842(11) 0.6667(10) 0.063(4) Uani 1 1 d . . . . .
H26 H -0.159025 0.575941 0.725464 0.075 Uiso 1 1 calc R . . . .
C41 C -0.5524(12) 1.2130(12) 0.4539(13) 0.075(5) Uani 1 1 d . . . . .
H41 H -0.569365 1.263126 0.458045 0.090 Uiso 1 1 calc R . . . .
C39 C -0.5013(9) 1.0706(10) 0.4393(10) 0.054(4) Uani 1 1 d . . . . .
H39 H -0.487376 1.019616 0.432952 0.065 Uiso 1 1 calc R . . . .
C28 C -0.2337(7) 0.6030(9) 0.4942(10) 0.047(3) Uani 1 1 d . . . . .
H28 H -0.255374 0.609366 0.436421 0.057 Uiso 1 1 calc R . . . .
O10 O -0.1368(5) 0.9557(5) 0.6337(6) 0.0394(19) Uani 1 1 d . . . . .
C37 C -0.3768(7) 1.1116(9) 0.3702(10) 0.051(3) Uani 1 1 d . U . . .
H37A H -0.383094 1.085798 0.311832 0.062 Uiso 1 1 calc R . . . .
H37B H -0.348516 1.158391 0.359957 0.062 Uiso 1 1 calc R . . . .
N6 N -0.5981(8) 1.1603(11) 0.4820(9) 0.069(4) Uani 1 1 d . . . . .
C12 C 0.2442(10) 0.1918(9) 1.0495(10) 0.056(4) Uani 1 1 d . . . . .
H12 H 0.259852 0.195645 1.110309 0.067 Uiso 1 1 calc R . . . .
C23 C -0.1168(7) 0.5513(9) 0.4174(10) 0.046(2) Uani 1 1 d . U . . .
H23A H -0.148637 0.518283 0.380159 0.055 Uiso 1 1 calc R . . . .
H23B H -0.106205 0.596805 0.381707 0.055 Uiso 1 1 calc R . . . .
C42 C -0.4829(11) 1.2019(10) 0.4195(12) 0.065(4) Uani 1 1 d . . . . .
H42 H -0.454009 1.243503 0.400546 0.078 Uiso 1 1 calc R . . . .
C40 C -0.5712(9) 1.0919(14) 0.4771(13) 0.076(6) Uani 1 1 d . . . . .
H40 H -0.601309 1.053014 0.501114 0.091 Uiso 1 1 calc R . . . .
O16 O 0.2472(10) 0.1809(10) 0.5366(12) 0.110(3) Uani 1 1 d . U . . .
O17 O 0.1960(11) 0.2863(10) 0.4114(12) 0.115(4) Uani 1 1 d . U . . .
O15 O 0.2401(11) 0.0672(11) 0.6591(13) 0.122(4) Uani 1 1 d . U . . .
O18 O 0.0571(12) 0.3315(11) 0.3532(14) 0.126(4) Uani 1 1 d . U . . .


_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
Dy1 O3 2.300(8) 2_654 ?
Dy1 O6 2.359(7) . ?
Dy1 O5 2.506(8) . ?
Dy1 O4 2.310(7) . ?
Dy1 O1 2.294(8) 4_664 ?
Dy1 O13 2.343(7) . ?
Dy1 O2 2.294(7) 3_564 ?
Dy1 C15 2.807(10) . ?
Dy2 O12 2.296(9) 4_575 ?
Dy2 O7 2.403(8) . ?
Dy2 O9 2.276(9) . ?
Dy2 O14 2.369(9) . ?
Dy2 O11 2.249(11) 3_465 ?
Dy2 O8 2.430(9) . ?
Dy2 C19 2.738(11) . ?
Dy2 O10 2.310(9) 2_664 ?
O3 C1 1.234(15) . ?
N5 H5 0.8600 . ?
N5 C35 1.398(14) . ?
N5 C37 1.414(15) . ?
O12 C33 1.266(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(17) . ?
C20 C18 1.385(16) . ?
O6 C15 1.292(14) . ?
O5 C15 1.268(13) . ?
C17 H17 0.9300 . ?
C17 C16 1.365(15) . ?
C17 C18 1.406(15) . ?
C29 C30 1.524(15) . ?
C29 O9 1.248(15) . ?
C29 O10 1.237(15) . ?
C30 C36 1.375(16) . ?
C30 C31 1.407(14) . ?
O4 C1 1.285(14) . ?
N1 H1 0.8600 . ?
N1 C7 1.385(15) . ?
N1 C9 1.428(18) . ?
O1 C5 1.271(15) . ?
C16 C15 1.522(15) . ?
C16 C22 1.380(17) . ?
O7 C19 1.255(14) . ?
C2 C3 1.402(15) . ?
C2 C8 1.400(16) . ?
C2 C1 1.507(14) . ?
N3 H3 0.8600 . ?
N3 C21 1.402(15) . ?
N3 C23 1.418(16) . ?
C21 C22 1.396(17) . ?
N4 C27 1.31(2) . ?
N4 C26 1.34(2) . ?
C7 C6 1.364(16) . ?
C7 C8 1.408(16) . ?
C6 H6 0.9300 . ?
C6 C4 1.395(15) . ?
C3 H3A 0.9300 . ?
C3 C4 1.401(15) . ?
N2 C13 1.35(2) . ?
N2 C12 1.32(2) . ?
O2 C5 1.246(14) . ?
C8 H8 0.9300 . ?
C33 O11 1.257(17) . ?
C33 C32 1.521(15) . ?
C36 H36 0.9300 . ?
C36 C35 1.358(16) . ?
O8 C19 1.295(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(16) . ?
C34 H34 0.9300 . ?
C34 C32 1.393(16) . ?
C34 C35 1.399(16) . ?
C19 C18 1.509(15) . ?
C4 C5 1.524(15) . ?
C25 H25 0.9300 . ?
C25 C24 1.40(2) . ?
C25 C26 1.41(2) . ?
C38 C39 1.39(2) . ?
C38 C37 1.506(17) . ?
C38 C42 1.38(2) . ?
C10 C11 1.38(2) . ?
C10 C14 1.41(2) . ?
C10 C9 1.52(2) . ?
C22 H22 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.43(2) . ?
C24 C28 1.367(17) . ?
C24 C23 1.521(17) . ?
C14 H14 0.9300 . ?
C14 C13 1.40(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.43(2) . ?
C13 H13 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C26 H26 0.9300 . ?
C41 H41 0.9300 . ?
C41 N6 1.29(3) . ?
C41 C42 1.33(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.39(2) . ?
C28 H28 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
N6 C40 1.29(3) . ?
C12 H12 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C42 H42 0.9300 . ?
C40 H40 0.9300 . ?

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 Dy1 O6 155.6(3) 2_654 . ?
O3 Dy1 O5 148.3(3) 2_654 . ?
O3 Dy1 O4 86.5(3) 2_654 . ?
O3 Dy1 O13 79.3(3) 2_654 . ?
O3 Dy1 C15 171.7(3) 2_654 . ?
O6 Dy1 O5 54.1(3) . . ?
O6 Dy1 C15 27.2(3) . . ?
O5 Dy1 C15 26.9(3) . . ?
O4 Dy1 O6 87.6(3) . . ?
O4 Dy1 O5 85.0(3) . . ?
O4 Dy1 O13 92.9(3) . . ?
O4 Dy1 C15 86.0(3) . . ?
O1 Dy1 O3 77.5(3) 4_664 2_654 ?
O1 Dy1 O6 80.2(3) 4_664 . ?
O1 Dy1 O5 134.0(3) 4_664 . ?
O1 Dy1 O4 99.4(3) 4_664 . ?
O1 Dy1 O13 153.0(3) 4_664 . ?
O1 Dy1 C15 107.3(3) 4_664 . ?
O13 Dy1 O6 124.6(3) . . ?
O13 Dy1 O5 70.8(3) . . ?
O13 Dy1 C15 97.5(3) . . ?
O2 Dy1 O3 104.2(3) 3_564 2_654 ?
O2 Dy1 O6 83.9(3) 3_564 . ?
O2 Dy1 O5 84.2(3) 3_564 . ?
O2 Dy1 O4 168.8(3) 3_564 . ?
O2 Dy1 O1 86.3(3) 3_564 4_664 ?
O2 Dy1 O13 86.0(3) 3_564 . ?
O2 Dy1 C15 83.1(3) 3_564 . ?
O12 Dy2 O7 84.0(4) 4_575 . ?
O12 Dy2 O14 97.3(4) 4_575 . ?
O12 Dy2 O8 94.9(3) 4_575 . ?
O12 Dy2 C19 94.0(4) 4_575 . ?
O12 Dy2 O10 168.0(4) 4_575 2_664 ?
O7 Dy2 O8 54.7(3) . . ?
O7 Dy2 C19 27.3(3) . . ?
O9 Dy2 O12 101.9(4) . 4_575 ?
O9 Dy2 O7 134.1(3) . . ?
O9 Dy2 O14 148.7(3) . . ?
O9 Dy2 O8 79.4(3) . . ?
O9 Dy2 C19 107.1(3) . . ?
O9 Dy2 O10 84.0(3) . 2_664 ?
O14 Dy2 O7 72.0(3) . . ?
O14 Dy2 O8 123.5(3) . . ?
O14 Dy2 C19 95.8(3) . . ?
O11 Dy2 O12 90.8(5) 3_465 4_575 ?
O11 Dy2 O7 148.2(4) 3_465 . ?
O11 Dy2 O9 77.7(4) 3_465 . ?
O11 Dy2 O14 77.6(4) 3_465 . ?
O11 Dy2 O8 157.1(4) 3_465 . ?
O11 Dy2 C19 172.3(4) 3_465 . ?
O11 Dy2 O10 100.7(4) 3_465 2_664 ?
O8 Dy2 C19 28.2(3) . . ?
O10 Dy2 O7 84.4(3) 2_664 . ?
O10 Dy2 O14 82.1(3) 2_664 . ?
O10 Dy2 O8 75.8(3) 2_664 . ?
O10 Dy2 C19 74.2(3) 2_664 . ?
C1 O3 Dy1 164.1(9) . 3_565 ?
C35 N5 H5 120.4 . . ?
C35 N5 C37 119.1(9) . . ?
C37 N5 H5 120.4 . . ?
C33 O12 Dy2 126.5(9) . 4_574 ?
C21 C20 H20 120.4 . . ?
C18 C20 H20 120.4 . . ?
C18 C20 C21 119.2(11) . . ?
C15 O6 Dy1 96.0(6) . . ?
C15 O5 Dy1 89.9(6) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(10) . . ?
C18 C17 H17 120.1 . . ?
O9 C29 C30 118.2(10) . . ?
O10 C29 C30 117.0(10) . . ?
O10 C29 O9 124.7(11) . . ?
C36 C30 C29 120.5(10) . . ?
C36 C30 C31 119.1(10) . . ?
C31 C30 C29 120.4(10) . . ?
C1 O4 Dy1 126.4(7) . . ?
C7 N1 H1 120.5 . . ?
C7 N1 C9 118.9(10) . . ?
C9 N1 H1 120.5 . . ?
C5 O1 Dy1 173.7(7) . 4_665 ?
C17 C16 C15 117.9(10) . . ?
C17 C16 C22 121.4(11) . . ?
C22 C16 C15 120.7(10) . . ?
C19 O7 Dy2 91.4(6) . . ?
C3 C2 C1 118.4(10) . . ?
C8 C2 C3 121.5(10) . . ?
C8 C2 C1 120.1(10) . . ?
C21 N3 H3 120.4 . . ?
C21 N3 C23 119.2(11) . . ?
C23 N3 H3 120.4 . . ?
C20 C21 N3 123.3(11) . . ?
C20 C21 C22 120.9(12) . . ?
C22 C21 N3 115.7(11) . . ?
C29 O9 Dy2 178.7(9) . . ?
C27 N4 C26 118.5(12) . . ?
N1 C7 C8 113.8(10) . . ?
C6 C7 N1 125.0(10) . . ?
C6 C7 C8 121.2(11) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C4 120.1(10) . . ?
C4 C6 H6 120.0 . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 C2 118.0(10) . . ?
C4 C3 H3A 121.0 . . ?
C12 N2 C13 115.3(15) . . ?
C5 O2 Dy1 125.3(7) . 2_655 ?
O6 C15 Dy1 56.7(5) . . ?
O6 C15 C16 118.3(9) . . ?
O5 C15 Dy1 63.3(6) . . ?
O5 C15 O6 120.0(9) . . ?
O5 C15 C16 121.7(10) . . ?
C16 C15 Dy1 174.1(8) . . ?
C2 C8 C7 118.2(11) . . ?
C2 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
O12 C33 C32 117.4(12) . . ?
O11 C33 O12 124.3(11) . . ?
O11 C33 C32 118.3(11) . . ?
C30 C36 H36 119.8 . . ?
C35 C36 C30 120.3(11) . . ?
C35 C36 H36 119.8 . . ?
C33 O11 Dy2 165.4(10) . 2_664 ?
C19 O8 Dy2 89.2(7) . . ?
O3 C1 O4 122.7(10) . . ?
O3 C1 C2 120.5(10) . . ?
O4 C1 C2 116.8(10) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(11) . . ?
C32 C31 H31 119.8 . . ?
C32 C34 H34 121.0 . . ?
C32 C34 C35 117.9(10) . . ?
C35 C34 H34 121.0 . . ?
O7 C19 Dy2 61.3(6) . . ?
O7 C19 O8 121.2(10) . . ?
O7 C19 C18 119.7(10) . . ?
O8 C19 Dy2 62.5(6) . . ?
O8 C19 C18 119.0(10) . . ?
C18 C19 Dy2 159.0(7) . . ?
C6 C4 C3 121.0(10) . . ?
C6 C4 C5 119.6(10) . . ?
C3 C4 C5 119.4(10) . . ?
C31 C32 C33 119.4(10) . . ?
C31 C32 C34 120.5(10) . . ?
C34 C32 C33 120.1(10) . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(13) . . ?
C26 C25 H25 120.6 . . ?
C39 C38 C37 120.2(14) . . ?
C42 C38 C39 115.9(13) . . ?
C42 C38 C37 123.8(15) . . ?
C20 C18 C17 119.9(10) . . ?
C20 C18 C19 122.0(10) . . ?
C17 C18 C19 118.1(9) . . ?
C11 C10 C14 118.9(16) . . ?
C11 C10 C9 119.4(15) . . ?
C14 C10 C9 121.7(14) . . ?
O1 C5 C4 118.4(9) . . ?
O2 C5 O1 123.0(10) . . ?
O2 C5 C4 118.6(10) . . ?
C16 C22 C21 118.8(11) . . ?
C16 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N5 C35 C34 122.2(10) . . ?
C36 C35 N5 116.0(10) . . ?
C36 C35 C34 121.8(11) . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.5(16) . . ?
C12 C11 H11 121.2 . . ?
C25 C24 C23 121.8(12) . . ?
C28 C24 C25 117.8(12) . . ?
C28 C24 C23 120.2(12) . . ?
C10 C14 H14 121.2 . . ?
C13 C14 C10 117.6(16) . . ?
C13 C14 H14 121.2 . . ?
N4 C27 H27 118.9 . . ?
N4 C27 C28 122.1(13) . . ?
C28 C27 H27 118.9 . . ?
N2 C13 C14 125.2(17) . . ?
N2 C13 H13 117.4 . . ?
C14 C13 H13 117.4 . . ?
N1 C9 C10 111.7(14) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N4 C26 C25 122.8(14) . . ?
N4 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N6 C41 H41 117.1 . . ?
N6 C41 C42 125.7(18) . . ?
C42 C41 H41 117.1 . . ?
C38 C39 H39 121.7 . . ?
C38 C39 C40 116.5(16) . . ?
C40 C39 H39 121.7 . . ?
C24 C28 C27 119.7(13) . . ?
C24 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C29 O10 Dy2 130.7(8) . 3_465 ?
N5 C37 C38 107.6(11) . . ?
N5 C37 H37A 110.2 . . ?
N5 C37 H37B 110.2 . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C41 N6 C40 114.8(15) . . ?
N2 C12 C11 125.4(14) . . ?
N2 C12 H12 117.3 . . ?
C11 C12 H12 117.3 . . ?
N3 C23 C24 115.0(12) . . ?
N3 C23 H23A 108.5 . . ?
N3 C23 H23B 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C38 C42 H42 119.7 . . ?
C41 C42 C38 120.5(17) . . ?
C41 C42 H42 119.7 . . ?
C39 C40 H40 116.9 . . ?
N6 C40 C39 126.3(18) . . ?
N6 C40 H40 116.9 . . ?

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
Dy1 O3 C1 O4 -110(3) 3_565 . . . ?
Dy1 O3 C1 C2 68(3) 3_565 . . . ?
Dy1 O6 C15 O5 0.9(11) . . . . ?
Dy1 O6 C15 C16 -176.4(8) . . . . ?
Dy1 O5 C15 O6 -0.8(11) . . . . ?
Dy1 O5 C15 C16 176.4(9) . . . . ?
Dy1 O4 C1 O3 7.6(17) . . . . ?
Dy1 O4 C1 C2 -171.2(7) . . . . ?
Dy1 O2 C5 O1 -3.5(15) 2_655 . . . ?
Dy1 O2 C5 C4 177.1(7) 2_655 . . . ?
Dy2 O12 C33 O11 8(2) 4_574 . . . ?
Dy2 O12 C33 C32 -170.4(8) 4_574 . . . ?
Dy2 O7 C19 O8 -19.1(11) . . . . ?
Dy2 O7 C19 C18 155.9(8) . . . . ?
Dy2 O8 C19 O7 18.9(11) . . . . ?
Dy2 O8 C19 C18 -156.2(8) . . . . ?
Dy2 C19 C18 C20 -79(2) . . . . ?
Dy2 C19 C18 C17 98(2) . . . . ?
O12 C33 O11 Dy2 -116(4) . . . 2_664 ?
O12 C33 C32 C31 152.0(12) . . . . ?
O12 C33 C32 C34 -27.5(19) . . . . ?
C20 C21 C22 C16 -1(2) . . . . ?
C17 C16 C15 O6 0.7(15) . . . . ?
C17 C16 C15 O5 -176.5(10) . . . . ?
C17 C16 C22 C21 2.2(18) . . . . ?
C29 C30 C36 C35 -179.5(12) . . . . ?
C29 C30 C31 C32 178.9(11) . . . . ?
C30 C29 O10 Dy2 -173.9(7) . . . 3_465 ?
C30 C36 C35 N5 -179.4(12) . . . . ?
C30 C36 C35 C34 2(2) . . . . ?
C30 C31 C32 C33 -179.9(11) . . . . ?
C30 C31 C32 C34 -0.3(19) . . . . ?
N1 C7 C6 C4 177.5(12) . . . . ?
N1 C7 C8 C2 179.8(11) . . . . ?
C16 C17 C18 C20 1.3(16) . . . . ?
C16 C17 C18 C19 -175.7(10) . . . . ?
O7 C19 C18 C20 -165.6(10) . . . . ?
O7 C19 C18 C17 11.4(15) . . . . ?
C2 C3 C4 C6 -0.4(17) . . . . ?
C2 C3 C4 C5 178.7(10) . . . . ?
N3 C21 C22 C16 -176.9(11) . . . . ?
C21 C20 C18 C17 0.2(17) . . . . ?
C21 C20 C18 C19 177.1(10) . . . . ?
C21 N3 C23 C24 -87.6(15) . . . . ?
O9 C29 C30 C36 172.1(12) . . . . ?
O9 C29 C30 C31 -8.8(17) . . . . ?
O9 C29 O10 Dy2 2.4(18) . . . 3_465 ?
N4 C27 C28 C24 1(2) . . . . ?
C7 N1 C9 C10 74.9(17) . . . . ?
C7 C6 C4 C3 2.1(18) . . . . ?
C7 C6 C4 C5 -177.0(11) . . . . ?
C6 C7 C8 C2 -2(2) . . . . ?
C6 C4 C5 O1 158.7(11) . . . . ?
C6 C4 C5 O2 -21.9(16) . . . . ?
C3 C2 C8 C7 3.2(18) . . . . ?
C3 C2 C1 O3 -17.1(17) . . . . ?
C3 C2 C1 O4 161.8(10) . . . . ?
C3 C4 C5 O1 -20.4(16) . . . . ?
C3 C4 C5 O2 159.0(10) . . . . ?
C15 C16 C22 C21 -177.5(11) . . . . ?
C8 C2 C3 C4 -2.3(17) . . . . ?
C8 C2 C1 O3 163.7(12) . . . . ?
C8 C2 C1 O4 -17.4(16) . . . . ?
C8 C7 C6 C4 -1(2) . . . . ?
C36 C30 C31 C32 -2.0(18) . . . . ?
O11 C33 C32 C31 -26.2(19) . . . . ?
O11 C33 C32 C34 154.3(14) . . . . ?
O8 C19 C18 C20 9.6(15) . . . . ?
O8 C19 C18 C17 -173.4(10) . . . . ?
C1 C2 C3 C4 178.5(10) . . . . ?
C1 C2 C8 C7 -177.6(11) . . . . ?
C31 C30 C36 C35 1(2) . . . . ?
C32 C33 O11 Dy2 62(5) . . . 2_664 ?
C32 C34 C35 N5 177.2(13) . . . . ?
C32 C34 C35 C36 -4(2) . . . . ?
C25 C24 C28 C27 3(2) . . . . ?
C25 C24 C23 N3 3.6(19) . . . . ?
C38 C39 C40 N6 6(3) . . . . ?
C18 C20 C21 N3 175.5(11) . . . . ?
C18 C20 C21 C22 -0.5(19) . . . . ?
C18 C17 C16 C15 177.1(10) . . . . ?
C18 C17 C16 C22 -2.5(17) . . . . ?
C10 C11 C12 N2 2(2) . . . . ?
C10 C14 C13 N2 3(2) . . . . ?
C22 C16 C15 O6 -179.6(11) . . . . ?
C22 C16 C15 O5 3.1(17) . . . . ?
C35 N5 C37 C38 -168.9(13) . . . . ?
C35 C34 C32 C33 -177.2(13) . . . . ?
C35 C34 C32 C31 3(2) . . . . ?
C11 C10 C14 C13 -3(2) . . . . ?
C11 C10 C9 N1 -131.3(14) . . . . ?
C24 C25 C26 N4 0(3) . . . . ?
C14 C10 C11 C12 0(2) . . . . ?
C14 C10 C9 N1 49.8(19) . . . . ?
C27 N4 C26 C25 4(2) . . . . ?
C13 N2 C12 C11 -2(2) . . . . ?
C9 N1 C7 C6 3(2) . . . . ?
C9 N1 C7 C8 -178.8(13) . . . . ?
C9 C10 C11 C12 -178.7(13) . . . . ?
C9 C10 C14 C13 176.4(14) . . . . ?
C26 N4 C27 C28 -5(2) . . . . ?
C26 C25 C24 C28 -3(2) . . . . ?
C26 C25 C24 C23 -179.0(15) . . . . ?
C41 N6 C40 C39 -5(3) . . . . ?
C39 C38 C37 N5 -54.4(18) . . . . ?
C39 C38 C42 C41 2(2) . . . . ?
C28 C24 C23 N3 -172.2(13) . . . . ?
O10 C29 C30 C36 -11.4(17) . . . . ?
O10 C29 C30 C31 167.7(11) . . . . ?
C37 N5 C35 C36 168.7(14) . . . . ?
C37 N5 C35 C34 -12(2) . . . . ?
C37 C38 C39 C40 179.8(14) . . . . ?
C37 C38 C42 C41 177.7(16) . . . . ?
N6 C41 C42 C38 0(3) . . . . ?
C12 N2 C13 C14 0(2) . . . . ?
C23 N3 C21 C20 27.6(18) . . . . ?
C23 N3 C21 C22 -156.2(12) . . . . ?
C23 C24 C28 C27 178.8(13) . . . . ?
C42 C38 C39 C40 -4(2) . . . . ?
C42 C38 C37 N5 129.6(15) . . . . ?
C42 C41 N6 C40 2(3) . . . . ?

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1590443'
_audit_update_record             
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Eu2 N6 O14, 4(O)'
_chemical_formula_sum            'C42 H42 Eu2 N6 O18'
_chemical_formula_weight         1222.76
_chemical_absolute_configuration ?
_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'

_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   17.5481(11)
_cell_length_b                   17.5481(11)
_cell_length_c                   14.5406(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4477.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11710
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    2.860
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37454
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         3.033
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.1175
	          2theta: 29.8994
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.1175
	          2theta: 29.8994
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.1175
	          2theta: 29.8994
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.025342
_diffrn_orient_matrix_UB_12      -0.002595
_diffrn_orient_matrix_UB_13      -0.050975
_diffrn_orient_matrix_UB_21      0.050312
_diffrn_orient_matrix_UB_22      -0.008313
_diffrn_orient_matrix_UB_23      0.025436
_diffrn_orient_matrix_UB_31      -0.010372
_diffrn_orient_matrix_UB_32      -0.067965
_diffrn_orient_matrix_UB_33      -0.001697
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                7284
_reflns_number_total             7850
_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.
 In this heavy-atom structure as it was not possible to see clear electron-density peaks in difference maps which would correspond with acceptable locations for the various H atoms bonded to water oxygen atoms, the refinements were completed with no allowance for these water H atoms in the models. So these hydrogen atoms on the coordinated and lattice water molecules were added, but the number of hydrogen atoms have been added to in the formula, formula weight etc., values in the CIFs and crystal data tables. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details 
;
 Flack x determined using 3134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.072(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.102
_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)+(0.0278P)²+54.0296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C30 \\sim C31 \\sim C32: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 N5(H5A)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C9(H9A,H9B), C37(H37A,H37B)
3.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C33(H33), C31(H31), C3(H3), C5(H5), C7(H7), N1(H1), C21(H21),
 C19(H19), C17(H17), C14(H14), C13(H13), C12(H12), C11(H11), C26(H26), C25(H25),
  C28(H28), C27(H27), C40(H40), C39(H39), C42(H42), C41(H41), N3(H3A)
3.d Fitted hexagon refined as free rotating group:
 C30(C35,C34,C33,C32,C31), C2(C3,C4,C5,C6,C7), C21(C20,C19,C18,C17,C16),
 C10(C14,C13,N2,C12,C11), N4(C26,C25,C24,C28,C27), N6(C40,C39,C38,C42,C41)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.37949(4) 0.53271(4) 0.60421(5) 0.01527(19) Uani 1 1 d . . . . .
Eu2 Eu 0.08759(5) 0.09396(5) 0.46389(5) 0.0181(2) Uani 1 1 d . . . . .
O10 O 0.4074(8) 0.4928(7) 0.3759(9) 0.033(3) Uani 1 1 d . . . . .
O1 O 0.0583(8) 0.0351(8) 0.6894(9) 0.031(3) Uani 1 1 d . . . . .
O11 O 0.5363(7) 0.5633(8) 0.0735(9) 0.030(3) Uani 1 1 d . . . . .
O9 O 0.3786(8) 0.5923(7) 0.4618(9) 0.032(3) Uani 1 1 d . . . . .
O6 O 0.0311(8) 0.2161(7) 0.4280(9) 0.032(3) Uani 1 1 d . . . . .
O14 O 0.3385(7) 0.6419(7) 0.6798(9) 0.026(3) Uani 1 1 d . . . . .
O12 O 0.4700(8) 0.6466(8) -0.0091(8) 0.034(3) Uani 1 1 d . . . . .
O13 O 0.2038(8) 0.0786(8) 0.5457(10) 0.037(3) Uani 1 1 d . . . . .
O8 O 0.2382(7) 0.5430(7) 0.5932(10) 0.034(3) Uani 1 1 d . . . . .
O4 O -0.0944(9) 0.0334(8) 0.9900(11) 0.042(4) Uani 1 1 d . . . . .
O7 O 0.2963(7) 0.4407(7) 0.5426(9) 0.031(3) Uani 1 1 d . . . . .
O2 O 0.0430(8) 0.1374(8) 0.6032(10) 0.040(3) Uani 1 1 d . . . . .
O3 O -0.0688(9) 0.1373(9) 1.0697(9) 0.042(4) Uani 1 1 d . . . . .
O5 O 0.1538(7) 0.2127(6) 0.4562(10) 0.028(3) Uani 1 1 d . . . . .
C22 C 0.2346(10) 0.4796(9) 0.5588(12) 0.021(4) Uani 1 1 d . . . . .
C1 C 0.0373(11) 0.1018(12) 0.6791(12) 0.025(4) Uani 1 1 d . . . . .
C30 C 0.4013(7) 0.6146(6) 0.3039(6) 0.026(3) Uani 1 1 d . U . . .
C35 C 0.4387(7) 0.5908(5) 0.2248(7) 0.027(3) Uani 1 1 d G U . . .
H35 H 0.460846 0.542643 0.222497 0.032 Uiso 1 1 calc R . . . .
C34 C 0.4432(7) 0.6389(6) 0.1490(6) 0.027(3) Uani 1 1 d G U . . .
C33 C 0.4102(7) 0.7108(6) 0.1524(6) 0.025(3) Uani 1 1 d G U . . .
H33 H 0.413132 0.742980 0.101660 0.029 Uiso 1 1 calc R . . . .
C32 C 0.3727(7) 0.7347(5) 0.2315(7) 0.027(3) Uani 1 1 d G U . . .
C31 C 0.3682(7) 0.6866(6) 0.3073(6) 0.027(3) Uani 1 1 d G U . . .
H31 H 0.343136 0.702516 0.360216 0.032 Uiso 1 1 calc R . . . .
C29 C 0.3952(10) 0.5626(11) 0.3866(13) 0.025(4) Uani 1 1 d . . . . .
C15 C 0.0911(10) 0.2504(10) 0.4521(13) 0.028(4) Uani 1 1 d . . . . .
C36 C 0.4856(11) 0.6136(10) 0.0654(12) 0.024(4) Uani 1 1 d . . . . .
C2 C -0.0004(7) 0.1438(6) 0.7556(6) 0.025(4) Uani 1 1 d . . . . .
C3 C -0.0139(7) 0.2216(6) 0.7478(6) 0.024(4) Uani 1 1 d G . . . .
H3 H -0.001372 0.247017 0.693745 0.029 Uiso 1 1 calc R . . . .
C4 C -0.0462(8) 0.2613(4) 0.8207(7) 0.027(4) Uani 1 1 d G . . . .
C5 C -0.0650(7) 0.2232(6) 0.9014(6) 0.028(4) Uani 1 1 d G . . . .
H5 H -0.086611 0.249832 0.950216 0.034 Uiso 1 1 calc R . . . .
C6 C -0.0514(7) 0.1455(6) 0.9092(6) 0.022(4) Uani 1 1 d G . . . .
C7 C -0.0191(7) 0.1057(4) 0.8363(7) 0.027(4) Uani 1 1 d G . . . .
H7 H -0.010055 0.053709 0.841522 0.033 Uiso 1 1 calc R . . . .
C8 C -0.0741(10) 0.1020(11) 0.9944(12) 0.026(4) Uani 1 1 d . . . . .
N1 N -0.0620(12) 0.3382(10) 0.8101(12) 0.044(5) Uani 1 1 d . . . . .
H1 H -0.039810 0.362791 0.766449 0.053 Uiso 1 1 calc R . . . .
N5 N 0.3415(11) 0.8083(11) 0.2362(11) 0.044(5) Uani 1 1 d . . . . .
H5A H 0.297959 0.806029 0.263152 0.053 Uiso 1 1 d R . . . .
C21 C 0.1592(5) 0.3675(6) 0.5015(9) 0.024(4) Uani 1 1 d . . . . .
H21 H 0.204885 0.342670 0.489273 0.029 Uiso 1 1 calc R . . . .
C20 C 0.1597(5) 0.4411(6) 0.5367(9) 0.024(4) Uani 1 1 d G . . . .
C19 C 0.0913(6) 0.4782(5) 0.5550(9) 0.030(4) Uani 1 1 d G . . . .
H19 H 0.091693 0.527455 0.578600 0.036 Uiso 1 1 calc R . . . .
C18 C 0.0225(5) 0.4416(7) 0.5381(10) 0.033(4) Uani 1 1 d G . . . .
C17 C 0.0220(5) 0.3680(7) 0.5029(9) 0.032(4) Uani 1 1 d G . . . .
H17 H -0.024097 0.343541 0.491530 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0903(6) 0.3309(5) 0.4846(8) 0.024(4) Uani 1 1 d G . . . .
O16 O 0.1792(10) 0.7035(11) 0.5968(16) 0.074(6) Uani 1 1 d . . . . .
C10 C -0.1343(9) 0.4547(6) 0.8259(11) 0.039(5) Uani 1 1 d . . . . .
C14 C -0.0763(7) 0.5062(8) 0.8061(11) 0.049(6) Uani 1 1 d G . . . .
H14 H -0.025733 0.492494 0.815683 0.058 Uiso 1 1 calc R . . . .
C13 C -0.0940(9) 0.5780(7) 0.7720(11) 0.054(7) Uani 1 1 d G . . . .
H13 H -0.055212 0.612427 0.758744 0.065 Uiso 1 1 calc R . . . .
N2 N -0.1696(10) 0.5984(7) 0.7577(11) 0.060(6) Uani 1 1 d G . . . .
C12 C -0.2275(7) 0.5470(10) 0.7775(12) 0.069(8) Uani 1 1 d G . . . .
H12 H -0.278139 0.560645 0.767984 0.082 Uiso 1 1 calc R . . . .
C11 C -0.2099(8) 0.4751(9) 0.8117(12) 0.067(8) Uani 1 1 d G . . . .
H11 H -0.248661 0.440712 0.824923 0.081 Uiso 1 1 calc R . . . .
O18 O -0.0804(13) 0.7698(12) 0.5865(17) 0.091(7) Uani 1 1 d . . . . .
N4 N -0.2465(8) 0.3866(9) 0.3231(8) 0.053(5) Uani 1 1 d . . . . .
C26 C -0.2777(6) 0.3765(9) 0.4102(10) 0.054(7) Uani 1 1 d G . . . .
H26 H -0.326127 0.355608 0.416488 0.064 Uiso 1 1 calc R . . . .
C25 C -0.2365(8) 0.3975(10) 0.4877(8) 0.057(7) Uani 1 1 d G . . . .
H25 H -0.257293 0.390710 0.545954 0.069 Uiso 1 1 calc R . . . .
C24 C -0.1641(7) 0.4287(9) 0.4783(8) 0.041(5) Uani 1 1 d G . . . .
C28 C -0.1329(6) 0.4389(9) 0.3912(10) 0.058(7) Uani 1 1 d G . . . .
H28 H -0.084483 0.459717 0.384891 0.070 Uiso 1 1 calc R . . . .
C27 C -0.1742(8) 0.4178(10) 0.3137(8) 0.052(6) Uani 1 1 d G . . . .
H27 H -0.153316 0.424616 0.255423 0.062 Uiso 1 1 calc R . . . .
N6 N 0.1716(8) 0.7918(9) -0.0487(9) 0.053(5) Uani 1 1 d . . . . .
C40 C 0.1485(7) 0.7976(10) 0.0424(10) 0.065(8) Uani 1 1 d G . . . .
H40 H 0.098136 0.787806 0.058285 0.079 Uiso 1 1 calc R . . . .
C39 C 0.2008(9) 0.8179(10) 0.1100(7) 0.062(7) Uani 1 1 d G . . . .
H39 H 0.185358 0.821800 0.170952 0.075 Uiso 1 1 calc R . . . .
C38 C 0.2762(8) 0.8325(9) 0.0863(8) 0.044(6) Uani 1 1 d G . . . .
C42 C 0.2992(7) 0.8267(10) -0.0049(10) 0.051(6) Uani 1 1 d G . . . .
H42 H 0.349658 0.836442 -0.020732 0.062 Uiso 1 1 calc R . . . .
C41 C 0.2470(8) 0.8063(10) -0.0724(7) 0.060(7) Uani 1 1 d G . . . .
H41 H 0.262437 0.802448 -0.133401 0.072 Uiso 1 1 calc R . . . .
N3 N -0.0435(10) 0.4845(11) 0.5513(15) 0.048(5) Uani 1 1 d . . . . .
H3A H -0.040059 0.533360 0.551260 0.057 Uiso 1 1 calc R . . . .
O15 O 0.1961(14) 0.2509(12) 0.205(2) 0.097(7) Uani 1 1 d . . . . .
O17 O 0.0183(15) 0.6484(13) 0.607(2) 0.106(8) Uani 1 1 d . . . . .
C23 C -0.1175(12) 0.4503(16) 0.5651(16) 0.050(6) Uani 1 1 d . . . . .
H23A H -0.147898 0.485324 0.601444 0.060 Uiso 1 1 calc R . . . .
H23B H -0.110565 0.404546 0.601581 0.060 Uiso 1 1 calc R . . . .
C9 C -0.1136(17) 0.3784(13) 0.8689(16) 0.062(8) Uani 1 1 d . . . . .
H9A H -0.090042 0.386669 0.928462 0.074 Uiso 1 1 calc R . . . .
H9B H -0.159346 0.348353 0.878012 0.074 Uiso 1 1 calc R . . . .
C37 C 0.3352(15) 0.8584(13) 0.1600(16) 0.048(6) Uani 1 1 d . . . . .
H37A H 0.384798 0.862974 0.130948 0.058 Uiso 1 1 calc R . . . .
H37B H 0.320899 0.908524 0.182217 0.058 Uiso 1 1 calc R . . . .


_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 O10 2.270(13) 4_565 ?
Eu1 O11 2.285(12) 2_665 ?
Eu1 O9 2.320(13) . ?
Eu1 O14 2.323(12) . ?
Eu1 O12 2.317(12) 3_655 ?
Eu1 O8 2.492(12) . ?
Eu1 O7 2.354(12) . ?
Eu1 C22 2.787(18) . ?
Eu1 C29 3.219(18) . ?
Eu1 C36 3.182(17) 3_655 ?
Eu2 O1 2.270(13) 3_554 ?
Eu2 O6 2.418(13) . ?
Eu2 O13 2.376(13) . ?
Eu2 O4 2.269(14) 2_554 ?
Eu2 O2 2.302(14) . ?
Eu2 O3 2.314(13) 4_554 ?
Eu2 O5 2.389(11) . ?
Eu2 C1 3.254(17) . ?
Eu2 C15 2.751(18) . ?
Eu2 C8 3.221(17) 4_554 ?
O10 C29 1.25(2) . ?
O1 C1 1.24(2) . ?
O11 C36 1.26(2) . ?
O9 C29 1.25(2) . ?
O6 C15 1.26(2) . ?
O12 C36 1.26(2) . ?
O8 C22 1.22(2) . ?
O4 C8 1.26(2) . ?
O7 C22 1.30(2) . ?
O2 C1 1.27(2) . ?
O3 C8 1.26(2) . ?
O5 C15 1.29(2) . ?
C22 C20 1.512(19) . ?
C1 C2 1.49(2) . ?
C30 C35 1.3900 . ?
C30 C31 1.3900 . ?
C30 C29 1.513(19) . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
C34 C36 1.493(19) . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 C31 1.3900 . ?
C32 N5 1.405(18) . ?
C31 H31 0.9300 . ?
C15 C16 1.490(19) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 N1 1.387(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C8 1.507(19) . ?
C7 H7 0.9300 . ?
N1 H1 0.8600 . ?
N1 C9 1.43(3) . ?
N5 H5A 0.8601 . ?
N5 C37 1.42(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C21 C16 1.3900 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
C18 N3 1.395(17) . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C10 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 C9 1.52(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 N2 1.3900 . ?
N2 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
N4 C26 1.3900 . ?
N4 C27 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 C28 1.3900 . ?
C24 C23 1.55(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
N6 C40 1.3900 . ?
N6 C41 1.3900 . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C38 1.3900 . ?
C38 C42 1.3900 . ?
C38 C37 1.56(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.3900 . ?
C41 H41 0.9300 . ?
N3 H3A 0.8600 . ?
N3 C23 1.44(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Eu1 O11 78.6(5) 4_565 2_665 ?
O10 Eu1 O9 85.5(5) 4_565 . ?
O10 Eu1 O14 79.8(5) 4_565 . ?
O10 Eu1 O12 105.9(5) 4_565 3_655 ?
O10 Eu1 O8 147.9(5) 4_565 . ?
O10 Eu1 O7 156.0(4) 4_565 . ?
O10 Eu1 C22 170.5(5) 4_565 . ?
O10 Eu1 C29 89.2(5) 4_565 . ?
O10 Eu1 C36 87.3(5) 4_565 3_655 ?
O11 Eu1 O9 99.3(5) 2_665 . ?
O11 Eu1 O14 154.3(5) 2_665 . ?
O11 Eu1 O12 86.9(5) 2_665 3_655 ?
O11 Eu1 O8 133.2(5) 2_665 . ?
O11 Eu1 O7 79.7(5) 2_665 . ?
O11 Eu1 C22 107.3(5) 2_665 . ?
O11 Eu1 C29 82.7(5) 2_665 . ?
O11 Eu1 C36 88.4(5) 2_665 3_655 ?
O9 Eu1 O14 92.8(5) . . ?
O9 Eu1 O8 84.5(5) . . ?
O9 Eu1 O7 88.0(5) . . ?
O9 Eu1 C22 86.2(5) . . ?
O9 Eu1 C29 18.1(5) . . ?
O9 Eu1 C36 168.2(5) . 3_655 ?
O14 Eu1 O8 70.3(4) . . ?
O14 Eu1 O7 123.6(4) . . ?
O14 Eu1 C22 96.1(5) . . ?
O14 Eu1 C29 110.9(5) . . ?
O14 Eu1 C36 76.7(5) . 3_655 ?
O12 Eu1 O9 168.0(5) 3_655 . ?
O12 Eu1 O14 85.7(5) 3_655 . ?
O12 Eu1 O8 83.9(5) 3_655 . ?
O12 Eu1 O7 83.0(5) 3_655 . ?
O12 Eu1 C22 82.2(5) 3_655 . ?
O12 Eu1 C29 159.6(5) 3_655 . ?
O12 Eu1 C36 19.4(5) 3_655 3_655 ?
O8 Eu1 C22 26.0(4) . . ?
O8 Eu1 C29 90.6(5) . . ?
O8 Eu1 C36 96.8(5) . 3_655 ?
O7 Eu1 O8 53.7(4) . . ?
O7 Eu1 C22 27.7(5) . . ?
O7 Eu1 C29 77.9(5) . . ?
O7 Eu1 C36 102.3(5) . 3_655 ?
C22 Eu1 C29 84.3(5) . . ?
C22 Eu1 C36 100.2(5) . 3_655 ?
C36 Eu1 C29 170.9(5) 3_655 . ?
O1 Eu2 O6 79.7(5) 3_554 . ?
O1 Eu2 O13 149.4(5) 3_554 . ?
O1 Eu2 O2 84.7(5) 3_554 . ?
O1 Eu2 O3 99.4(5) 3_554 4_554 ?
O1 Eu2 O5 134.0(4) 3_554 . ?
O1 Eu2 C1 84.5(5) 3_554 . ?
O1 Eu2 C15 106.6(5) 3_554 . ?
O1 Eu2 C8 83.7(5) 3_554 4_554 ?
O6 Eu2 C1 93.4(5) . . ?
O6 Eu2 C15 27.3(5) . . ?
O6 Eu2 C8 85.1(5) . 4_554 ?
O13 Eu2 O6 124.1(5) . . ?
O13 Eu2 O5 72.8(5) . . ?
O13 Eu2 C1 75.9(5) . . ?
O13 Eu2 C15 97.2(5) . . ?
O13 Eu2 C8 114.6(5) . 4_554 ?
O4 Eu2 O1 78.8(5) 2_554 3_554 ?
O4 Eu2 O6 158.5(5) 2_554 . ?
O4 Eu2 O13 76.1(5) 2_554 . ?
O4 Eu2 O2 101.4(6) 2_554 . ?
O4 Eu2 O3 86.8(6) 2_554 4_554 ?
O4 Eu2 O5 147.2(5) 2_554 . ?
O4 Eu2 C1 84.0(5) 2_554 . ?
O4 Eu2 C15 172.6(5) 2_554 . ?
O4 Eu2 C8 93.2(5) 2_554 4_554 ?
O2 Eu2 O6 75.9(5) . . ?
O2 Eu2 O13 83.6(5) . . ?
O2 Eu2 O3 171.5(6) . 4_554 ?
O2 Eu2 O5 85.3(5) . . ?
O2 Eu2 C1 17.7(5) . . ?
O2 Eu2 C15 74.4(6) . . ?
O2 Eu2 C8 159.2(5) . 4_554 ?
O3 Eu2 O6 97.4(5) 4_554 . ?
O3 Eu2 O13 96.2(5) 4_554 . ?
O3 Eu2 O5 86.6(5) 4_554 . ?
O3 Eu2 C1 169.0(5) 4_554 . ?
O3 Eu2 C15 97.2(6) 4_554 . ?
O3 Eu2 C8 18.5(5) 4_554 4_554 ?
O5 Eu2 O6 54.3(4) . . ?
O5 Eu2 C1 98.1(5) . . ?
O5 Eu2 C15 27.8(5) . . ?
O5 Eu2 C8 90.5(5) . 4_554 ?
C15 Eu2 C1 91.4(5) . . ?
C15 Eu2 C8 92.5(5) . 4_554 ?
C8 Eu2 C1 168.2(5) 4_554 . ?
C29 O10 Eu1 162.2(13) . 3_654 ?
C1 O1 Eu2 177.6(13) . 4 ?
C36 O11 Eu1 172.9(13) . 2_664 ?
C29 O9 Eu1 126.4(12) . . ?
C15 O6 Eu2 91.2(11) . . ?
C36 O12 Eu1 123.0(12) . 4_564 ?
C22 O8 Eu1 90.7(11) . . ?
C8 O4 Eu2 159.5(13) . 2 ?
C22 O7 Eu1 95.0(10) . . ?
C1 O2 Eu2 128.8(13) . . ?
C8 O3 Eu2 126.0(13) . 3 ?
C15 O5 Eu2 91.9(10) . . ?
O8 C22 Eu1 63.4(9) . . ?
O8 C22 O7 120.6(16) . . ?
O8 C22 C20 122.5(15) . . ?
O7 C22 Eu1 57.3(9) . . ?
O7 C22 C20 116.8(13) . . ?
C20 C22 Eu1 173.0(10) . . ?
O1 C1 Eu2 89.8(11) . . ?
O1 C1 O2 123.2(17) . . ?
O1 C1 C2 120.7(15) . . ?
O2 C1 Eu2 33.4(9) . . ?
O2 C1 C2 116.1(17) . . ?
C2 C1 Eu2 149.3(12) . . ?
C35 C30 C31 120.0 . . ?
C35 C30 C29 120.7(10) . . ?
C31 C30 C29 119.3(10) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C36 119.5(10) . . ?
C33 C34 C36 120.4(10) . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 N5 120.1(9) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 N5 119.9(9) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
O10 C29 Eu1 88.7(11) . . ?
O10 C29 C30 118.6(16) . . ?
O9 C29 Eu1 35.5(8) . . ?
O9 C29 O10 123.9(17) . . ?
O9 C29 C30 117.5(16) . . ?
C30 C29 Eu1 152.3(12) . . ?
O6 C15 Eu2 61.5(9) . . ?
O6 C15 O5 118.8(16) . . ?
O6 C15 C16 122.2(16) . . ?
O5 C15 Eu2 60.2(9) . . ?
O5 C15 C16 118.7(15) . . ?
C16 C15 Eu2 157.9(12) . . ?
O11 C36 Eu1 86.2(10) . 4_564 ?
O11 C36 C34 119.0(15) . . ?
O12 C36 Eu1 37.6(8) . 4_564 ?
O12 C36 O11 123.8(16) . . ?
O12 C36 C34 117.2(15) . . ?
C34 C36 Eu1 154.7(11) . 4_564 ?
C3 C2 C1 120.1(10) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 119.9(10) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
N1 C4 C3 119.0(10) . . ?
N1 C4 C5 121.0(10) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C8 121.2(9) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C8 118.7(10) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
O4 C8 Eu2 86.8(11) . 3 ?
O4 C8 O3 122.3(17) . . ?
O4 C8 C6 121.2(15) . . ?
O3 C8 Eu2 35.5(9) . 3 ?
O3 C8 C6 116.4(17) . . ?
C6 C8 Eu2 151.9(12) . 3 ?
C4 N1 H1 118.7 . . ?
C4 N1 C9 122.6(17) . . ?
C9 N1 H1 118.7 . . ?
C32 N5 H5A 108.9 . . ?
C32 N5 C37 124.2(16) . . ?
C37 N5 H5A 108.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C16 C21 H21 120.0 . . ?
C21 C20 C22 119.9(9) . . ?
C19 C20 C22 120.0(9) . . ?
C19 C20 C21 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 N3 116.7(11) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 N3 123.1(11) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C21 C16 C15 119.1(10) . . ?
C17 C16 C15 120.8(10) . . ?
C17 C16 C21 120.0 . . ?
C14 C10 C11 120.0 . . ?
C14 C10 C9 118.8(16) . . ?
C11 C10 C9 121.1(15) . . ?
C10 C14 H14 120.0 . . ?
C13 C14 C10 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 N2 120.0 . . ?
N2 C13 H13 120.0 . . ?
C12 N2 C13 120.0 . . ?
N2 C12 H12 120.0 . . ?
N2 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C26 N4 C27 120.0 . . ?
N4 C26 H26 120.0 . . ?
N4 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 C23 119.8(13) . . ?
C28 C24 C25 120.0 . . ?
C28 C24 C23 120.2(13) . . ?
C24 C28 H28 120.0 . . ?
C24 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
N4 C27 H27 120.0 . . ?
C28 C27 N4 120.0 . . ?
C28 C27 H27 120.0 . . ?
C40 N6 C41 120.0 . . ?
N6 C40 H40 120.0 . . ?
C39 C40 N6 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 C42 120.0 . . ?
C39 C38 C37 121.1(13) . . ?
C42 C38 C37 118.9(13) . . ?
C38 C42 H42 120.0 . . ?
C38 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
N6 C41 H41 120.0 . . ?
C42 C41 N6 120.0 . . ?
C42 C41 H41 120.0 . . ?
C18 N3 H3A 118.6 . . ?
C18 N3 C23 122.8(18) . . ?
C23 N3 H3A 118.6 . . ?
C24 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
N3 C23 C24 117.5(19) . . ?
N3 C23 H23A 107.9 . . ?
N3 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
N1 C9 C10 109.8(17) . . ?
N1 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N5 C37 C38 114.1(19) . . ?
N5 C37 H37A 108.7 . . ?
N5 C37 H37B 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?

_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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1590444'
_audit_update_record             
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Gd2 N6 O14, 4(O)'
_chemical_formula_sum            'C42 H42 Gd2 N6 O18'
_chemical_formula_weight         1232.30
_chemical_absolute_configuration ?
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   17.5494(9)
_cell_length_b                   17.5494(9)
_cell_length_c                   14.5562(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4483.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12175
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.030
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.2188
	          2theta: 29.8411
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.2188
	          2theta: 29.8411
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.2188
	          2theta: 29.8411
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.042039
_diffrn_orient_matrix_UB_12      -0.013104
_diffrn_orient_matrix_UB_13      0.036165
_diffrn_orient_matrix_UB_21      -0.034067
_diffrn_orient_matrix_UB_22      0.012196
_diffrn_orient_matrix_UB_23      0.044019
_diffrn_orient_matrix_UB_31      -0.021537
_diffrn_orient_matrix_UB_32      -0.065221
_diffrn_orient_matrix_UB_33      0.001402
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7371
_reflns_number_total             7869
_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.
 In this heavy-atom structure as it was not possible to see clear electron-density peaks in difference maps which would correspond with acceptable locations for the various H atoms bonded to water oxygen atoms, the refinements were completed with no allowance for these water H atoms in the models. So these hydrogen atoms on the coordinated and lattice water molecules were added, but the number of hydrogen atoms have been added to in the formula, formula weight etc., values in the CIFs and crystal data tables. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details 
;
 Flack x determined using 3222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.078(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.114
_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)+(0.0269P)²+64.0812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 N5(H5), N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C23(H23A,H23B), C37(H37A,H37B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C14(H14), C13(H13), C21(H21), C17(H17), C19(H19), C6(H6),
 C8(H8), C3(H3), C35(H35), C33(H33), C31(H31), N3(H3A), C28(H28), C27(H27),
 C26(H26), C25(H25), C39(H39), C40(H40), C41(H41), C42(H42)
3.d Fitted hexagon refined as free rotating group:
 N2(C12,C11,C10,C14,C13), C20(C21,C16,C17,C18,C19), C4(C6,C7,C8,C2,C3),
 C35(C34,C33,C32,C31,C30), C24(C28,C27,N4,C26,C25), C39(C40,N6,C41,C42,C38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Gd1 Gd 0.09450(4) 0.08801(4) 0.18101(5) 0.01694(19) Uani 1 1 d . . . . .
Gd2 Gd 0.53264(4) 0.37885(4) 0.04136(5) 0.01441(18) Uani 1 1 d . . . . .
N2 N 0.2100(9) 0.8285(8) 0.1941(9) 0.050(5) Uani 1 1 d . . . . .
C12 C 0.1948(10) 0.7533(8) 0.2178(7) 0.057(7) Uani 1 1 d G . . . .
H12 H 0.198455 0.737816 0.278736 0.068 Uiso 1 1 calc R . . . .
C11 C 0.1742(10) 0.7011(6) 0.1503(10) 0.054(6) Uani 1 1 d G . . . .
H11 H 0.164028 0.650788 0.166170 0.065 Uiso 1 1 calc R . . . .
C10 C 0.1687(9) 0.7242(8) 0.0592(8) 0.040(5) Uani 1 1 d G . . . .
C14 C 0.1839(10) 0.7994(8) 0.0356(7) 0.059(7) Uani 1 1 d G . . . .
H14 H 0.180232 0.814852 -0.025406 0.071 Uiso 1 1 calc R . . . .
C13 C 0.2045(10) 0.8516(6) 0.1030(10) 0.060(7) Uani 1 1 d G . . . .
H13 H 0.214658 0.901880 0.087159 0.072 Uiso 1 1 calc R . . . .
O1 O 0.5092(8) 0.5928(9) -0.2299(9) 0.036(3) Uani 1 1 d . . . . .
O12 O -0.1357(8) -0.0433(9) 0.5421(10) 0.042(4) Uani 1 1 d . . . . .
O2 O 0.4096(7) 0.6209(8) -0.3170(9) 0.031(3) Uani 1 1 d . . . . .
O5 O 0.5428(8) 0.2391(7) 0.0521(10) 0.035(3) Uani 1 1 d . . . . .
O13 O 0.6412(7) 0.3392(7) -0.0332(8) 0.024(3) Uani 1 1 d . . . . .
O9 O -0.0322(8) 0.0953(9) 0.1573(10) 0.040(4) Uani 1 1 d . . . . .
C22 C -0.1004(12) -0.0378(11) 0.4656(13) 0.027(4) Uani 1 1 d . . . . .
O10 O -0.1359(8) 0.0708(9) 0.0757(8) 0.037(3) Uani 1 1 d . . . . .
O6 O 0.4410(8) 0.2967(7) 0.1019(9) 0.031(3) Uani 1 1 d . . . . .
O3 O 0.4374(8) 0.4621(8) 0.0716(9) 0.031(3) Uani 1 1 d . . . . .
O4 O 0.3543(8) 0.5286(7) 0.1553(8) 0.031(3) Uani 1 1 d . . . . .
O8 O 0.2156(7) 0.0322(7) 0.2175(9) 0.030(3) Uani 1 1 d . . . . .
O7 O 0.2120(7) 0.1545(7) 0.1881(10) 0.031(3) Uani 1 1 d . . . . .
O14 O 0.0781(9) 0.2031(8) 0.0996(10) 0.037(3) Uani 1 1 d . . . . .
O11 O -0.0335(8) -0.0588(8) 0.4557(9) 0.031(3) Uani 1 1 d . . . . .
C20 C -0.1424(6) 0.0000(7) 0.3898(6) 0.026(4) Uani 1 1 d . . . . .
C21 C -0.1043(5) 0.0191(7) 0.3094(7) 0.025(4) Uani 1 1 d G . . . .
H21 H -0.052194 0.010156 0.304257 0.030 Uiso 1 1 calc R . . . .
C16 C -0.1439(6) 0.0516(7) 0.2365(6) 0.023(4) Uani 1 1 d G . . . .
C17 C -0.2217(6) 0.0649(7) 0.2442(6) 0.028(4) Uani 1 1 d G . . . .
H17 H -0.248240 0.086628 0.195434 0.034 Uiso 1 1 calc R . . . .
C18 C -0.2599(5) 0.0458(8) 0.3246(8) 0.031(4) Uani 1 1 d G . . . .
C19 C -0.2203(6) 0.0133(7) 0.3974(6) 0.026(4) Uani 1 1 d G . . . .
H19 H -0.245793 0.000514 0.451208 0.031 Uiso 1 1 calc R . . . .
C5 C 0.4395(11) 0.6040(10) -0.2410(12) 0.023(4) Uani 1 1 d . . . . .
C36 C 0.2500(11) 0.0921(10) 0.1923(12) 0.027(4) Uani 1 1 d . . . . .
C4 C 0.3863(5) 0.5986(7) -0.1587(6) 0.023(4) Uani 1 1 d . . . . .
C6 C 0.3145(6) 0.6319(6) -0.1616(6) 0.023(4) Uani 1 1 d G . . . .
H6 H 0.298465 0.657225 -0.214262 0.028 Uiso 1 1 calc R . . . .
C7 C 0.2666(5) 0.6272(7) -0.0857(7) 0.027(4) Uani 1 1 d G . . . .
C8 C 0.2905(6) 0.5893(7) -0.0070(6) 0.026(4) Uani 1 1 d G U . . .
H8 H 0.258505 0.586232 0.043732 0.031 Uiso 1 1 calc R . . . .
C2 C 0.3624(6) 0.5561(7) -0.0041(6) 0.027(4) Uani 1 1 d G . . . .
C3 C 0.4103(5) 0.5607(7) -0.0800(7) 0.022(4) Uani 1 1 d G . . . .
H3 H 0.458347 0.538445 -0.078081 0.027 Uiso 1 1 calc R . . . .
C35 C 0.3672(6) 0.1599(5) 0.1438(9) 0.028(4) Uani 1 1 d . . . . .
H35 H 0.342301 0.205604 0.155657 0.034 Uiso 1 1 calc R . . . .
C34 C 0.3308(5) 0.0910(6) 0.1612(9) 0.026(4) Uani 1 1 d G . . . .
C33 C 0.3681(7) 0.0227(5) 0.1434(9) 0.035(5) Uani 1 1 d G . . . .
H33 H 0.343726 -0.023365 0.155121 0.042 Uiso 1 1 calc R . . . .
C32 C 0.4417(7) 0.0232(5) 0.1082(10) 0.032(4) Uani 1 1 d G . . . .
C31 C 0.4781(5) 0.0921(6) 0.0908(9) 0.030(4) Uani 1 1 d G . . . .
H31 H 0.527334 0.092407 0.067236 0.035 Uiso 1 1 calc R . . . .
C30 C 0.4408(6) 0.1604(5) 0.1086(9) 0.025(4) Uani 1 1 d G . . . .
C1 C 0.3870(10) 0.5117(10) 0.0796(12) 0.021(4) Uani 1 1 d . . . . .
C29 C 0.4789(9) 0.2350(10) 0.0872(11) 0.022(4) Uani 1 1 d . . . . .
N3 N -0.3366(10) 0.0626(12) 0.3359(13) 0.047(5) Uani 1 1 d . . . . .
H3A H -0.361288 0.040350 0.379351 0.056 Uiso 1 1 calc R . . . .
C15 C -0.0999(11) 0.0751(10) 0.1514(12) 0.023(4) Uani 1 1 d . . . . .
N5 N 0.4842(11) -0.0432(9) 0.0947(14) 0.047(5) Uani 1 1 d . . . . .
H5 H 0.519103 -0.035076 0.054388 0.057 Uiso 1 1 d R . . . .
C24 C -0.4536(7) 0.1345(10) 0.3195(11) 0.040(5) Uani 1 1 d . . . . .
C28 C -0.4739(9) 0.2101(8) 0.3340(13) 0.070(8) Uani 1 1 d G . . . .
H28 H -0.439500 0.248885 0.320828 0.084 Uiso 1 1 calc R . . . .
C27 C -0.5457(10) 0.2277(7) 0.3682(12) 0.072(9) Uani 1 1 d G . . . .
H27 H -0.559366 0.278324 0.377910 0.086 Uiso 1 1 calc R . . . .
N4 N -0.5972(7) 0.1698(10) 0.3879(11) 0.059(6) Uani 1 1 d G . . . .
C26 C -0.5768(7) 0.0942(9) 0.3735(12) 0.061(7) Uani 1 1 d G . . . .
H26 H -0.611251 0.055425 0.386647 0.073 Uiso 1 1 calc R . . . .
C25 C -0.5050(8) 0.0766(7) 0.3393(11) 0.052(6) Uani 1 1 d G . . . .
H25 H -0.491385 0.025983 0.329564 0.063 Uiso 1 1 calc R . . . .
N1 N 0.1931(11) 0.6588(12) -0.0926(11) 0.047(5) Uani 1 1 d . . . . .
H1 H 0.195503 0.702177 -0.120073 0.056 Uiso 1 1 d R . . . .
C39 C 0.4383(9) -0.1328(7) 0.2546(10) 0.060(7) Uani 1 1 d . . . . .
H39 H 0.459009 -0.084296 0.261017 0.072 Uiso 1 1 calc R . . . .
C40 C 0.4171(10) -0.1740(9) 0.3321(8) 0.053(6) Uani 1 1 d G . . . .
H40 H 0.423764 -0.153156 0.390264 0.063 Uiso 1 1 calc R . . . .
N6 N 0.3861(9) -0.2465(8) 0.3226(8) 0.058(6) Uani 1 1 d G . . . .
C41 C 0.3762(10) -0.2777(7) 0.2356(10) 0.056(7) Uani 1 1 d G . . . .
H41 H 0.355442 -0.326131 0.229229 0.067 Uiso 1 1 calc R . . . .
C42 C 0.3973(10) -0.2364(8) 0.1582(8) 0.058(7) Uani 1 1 d G . . . .
H42 H 0.390687 -0.257273 0.099982 0.070 Uiso 1 1 calc R . . . .
C38 C 0.4283(9) -0.1640(8) 0.1677(8) 0.043(5) Uani 1 1 d G . . . .
C9 C 0.1422(13) 0.6656(15) -0.0144(16) 0.047(6) Uani 1 1 d . . . . .
H9A H 0.137330 0.616001 0.014472 0.056 Uiso 1 1 calc R . . . .
H9B H 0.092119 0.680356 -0.036315 0.056 Uiso 1 1 calc R . . . .
C23 C -0.3763(13) 0.1153(17) 0.2787(18) 0.060(7) Uani 1 1 d . . . . .
H23A H -0.383120 0.093331 0.218123 0.072 Uiso 1 1 calc R . . . .
H23B H -0.346453 0.161473 0.272298 0.072 Uiso 1 1 calc R . . . .
C37 C 0.4494(17) -0.1180(13) 0.0796(17) 0.056(7) Uani 1 1 d . . . . .
H37A H 0.484287 -0.148532 0.043254 0.067 Uiso 1 1 calc R . . . .
H37B H 0.403487 -0.111017 0.043562 0.067 Uiso 1 1 calc R . . . .
O16 O 0.1796(11) 0.2961(11) 0.3006(16) 0.072(5) Uani 1 1 d . . . . .
O15 O 0.2509(11) 0.1957(14) 0.4431(19) 0.093(7) Uani 1 1 d . . . . .
O18 O -0.0784(13) 0.2297(13) 0.3085(18) 0.096(8) Uani 1 1 d . . . . .
O17 O 0.0188(15) 0.3516(13) 0.290(2) 0.106(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O12 2.286(14) 3_554 ?
Gd1 O9 2.253(14) . ?
Gd1 O10 2.306(12) 4 ?
Gd1 O8 2.399(13) . ?
Gd1 O7 2.371(11) . ?
Gd1 O14 2.360(14) . ?
Gd1 O11 2.251(13) 2_554 ?
Gd1 C36 2.735(18) . ?
Gd2 O1 2.252(14) 4_565 ?
Gd2 O2 2.298(13) 3_665 ?
Gd2 O5 2.463(12) . ?
Gd2 O13 2.300(11) . ?
Gd2 O6 2.333(12) . ?
Gd2 O3 2.263(13) . ?
Gd2 O4 2.294(12) 2_654 ?
Gd2 C29 2.776(18) . ?
N2 C12 1.3900 . ?
N2 C13 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 C14 1.3900 . ?
C10 C9 1.56(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
O1 C5 1.25(2) . ?
O12 C22 1.28(2) . ?
O2 C5 1.26(2) . ?
O5 C29 1.23(2) . ?
O9 C15 1.24(2) . ?
C22 O11 1.24(2) . ?
C22 C20 1.48(2) . ?
O10 C15 1.27(2) . ?
O6 C29 1.29(2) . ?
O3 C1 1.25(2) . ?
O4 C1 1.28(2) . ?
O8 C36 1.27(2) . ?
O7 C36 1.28(2) . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C21 H21 0.9300 . ?
C21 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 C15 1.517(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 N3 1.389(19) . ?
C19 H19 0.9300 . ?
C5 C4 1.521(19) . ?
C36 C34 1.49(2) . ?
C4 C6 1.3900 . ?
C4 C3 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 N1 1.408(19) . ?
C8 H8 0.9300 . ?
C8 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.509(18) . ?
C3 H3 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C35 C30 1.3900 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 C31 1.3900 . ?
C32 N5 1.398(18) . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C30 C29 1.502(19) . ?
N3 H3A 0.8600 . ?
N3 C23 1.43(3) . ?
N5 H5 0.8600 . ?
N5 C37 1.47(3) . ?
C24 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 C23 1.52(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 N4 1.3900 . ?
N4 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
N1 H1 0.8601 . ?
N1 C9 1.45(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C39 C38 1.3900 . ?
C40 H40 0.9300 . ?
C40 N6 1.3900 . ?
N6 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C38 1.3900 . ?
C38 C37 1.56(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Gd1 O10 171.9(5) 3_554 4 ?
O12 Gd1 O8 77.0(5) 3_554 . ?
O12 Gd1 O7 86.1(5) 3_554 . ?
O12 Gd1 O14 83.6(5) 3_554 . ?
O12 Gd1 C36 75.3(5) 3_554 . ?
O9 Gd1 O12 101.3(5) . 3_554 ?
O9 Gd1 O10 86.7(5) . 4 ?
O9 Gd1 O8 158.6(5) . . ?
O9 Gd1 O7 146.8(5) . . ?
O9 Gd1 O14 75.8(5) . . ?
O9 Gd1 C36 172.8(5) . . ?
O10 Gd1 O8 96.1(5) 4 . ?
O10 Gd1 O7 86.4(5) 4 . ?
O10 Gd1 O14 97.2(5) 4 . ?
O10 Gd1 C36 96.6(5) 4 . ?
O8 Gd1 C36 27.6(5) . . ?
O7 Gd1 O8 54.7(4) . . ?
O7 Gd1 C36 28.0(5) . . ?
O14 Gd1 O8 124.7(5) . . ?
O14 Gd1 O7 72.9(5) . . ?
O14 Gd1 C36 97.4(5) . . ?
O11 Gd1 O12 84.5(5) 2_554 3_554 ?
O11 Gd1 O9 78.7(5) 2_554 . ?
O11 Gd1 O10 98.6(5) 2_554 4 ?
O11 Gd1 O8 79.9(5) 2_554 . ?
O11 Gd1 O7 134.5(5) 2_554 . ?
O11 Gd1 O14 149.0(5) 2_554 . ?
O11 Gd1 C36 107.0(5) 2_554 . ?
O1 Gd2 O2 85.1(5) 4_565 3_665 ?
O1 Gd2 O5 147.5(5) 4_565 . ?
O1 Gd2 O13 79.1(5) 4_565 . ?
O1 Gd2 O6 156.1(5) 4_565 . ?
O1 Gd2 O3 79.0(5) 4_565 . ?
O1 Gd2 O4 105.3(5) 4_565 2_654 ?
O1 Gd2 C29 170.3(5) 4_565 . ?
O2 Gd2 O5 85.0(5) 3_665 . ?
O2 Gd2 O13 93.3(5) 3_665 . ?
O2 Gd2 O6 88.1(5) 3_665 . ?
O2 Gd2 C29 86.3(5) 3_665 . ?
O5 Gd2 C29 26.4(4) . . ?
O13 Gd2 O5 70.7(4) . . ?
O13 Gd2 O6 124.2(4) . . ?
O13 Gd2 C29 96.9(5) . . ?
O6 Gd2 O5 53.9(4) . . ?
O6 Gd2 C29 27.5(5) . . ?
O3 Gd2 O2 98.6(5) . 3_665 ?
O3 Gd2 O5 133.1(5) . . ?
O3 Gd2 O13 154.0(5) . . ?
O3 Gd2 O6 79.4(5) . . ?
O3 Gd2 O4 86.8(5) . 2_654 ?
O3 Gd2 C29 106.8(5) . . ?
O4 Gd2 O2 169.0(5) 2_654 3_665 ?
O4 Gd2 O5 84.4(5) 2_654 . ?
O4 Gd2 O13 85.6(5) 2_654 . ?
O4 Gd2 O6 83.5(5) 2_654 . ?
O4 Gd2 C29 83.0(5) 2_654 . ?
C12 N2 C13 120.0 . . ?
N2 C12 H12 120.0 . . ?
C11 C12 N2 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C14 120.0 . . ?
C11 C10 C9 119.0(13) . . ?
C14 C10 C9 120.9(13) . . ?
C10 C14 H14 120.0 . . ?
C13 C14 C10 120.0 . . ?
C13 C14 H14 120.0 . . ?
N2 C13 H13 120.0 . . ?
C14 C13 N2 120.0 . . ?
C14 C13 H13 120.0 . . ?
C5 O1 Gd2 161.1(13) . 2_654 ?
C22 O12 Gd1 130.0(13) . 3 ?
C5 O2 Gd2 127.2(12) . 3_664 ?
C29 O5 Gd2 91.1(10) . . ?
C15 O9 Gd1 159.6(13) . . ?
O12 C22 C20 116.1(17) . . ?
O11 C22 O12 122.7(17) . . ?
O11 C22 C20 121.1(16) . . ?
C15 O10 Gd1 126.9(12) . 2_554 ?
C29 O6 Gd2 95.8(10) . . ?
C1 O3 Gd2 173.2(12) . . ?
C1 O4 Gd2 123.5(11) . 4_565 ?
C36 O8 Gd1 91.1(11) . . ?
C36 O7 Gd1 92.0(10) . . ?
C22 O11 Gd1 177.3(13) . 4 ?
C21 C20 C22 119.6(10) . . ?
C21 C20 C19 120.0 . . ?
C19 C20 C22 120.3(10) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C21 C16 C17 120.0 . . ?
C21 C16 C15 118.6(9) . . ?
C17 C16 C15 121.3(9) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
N3 C18 C17 121.1(10) . . ?
N3 C18 C19 118.8(10) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
O1 C5 O2 123.9(16) . . ?
O1 C5 C4 119.3(15) . . ?
O2 C5 C4 116.8(15) . . ?
O8 C36 Gd1 61.3(9) . . ?
O8 C36 O7 118.2(17) . . ?
O8 C36 C34 122.1(16) . . ?
O7 C36 Gd1 60.1(9) . . ?
O7 C36 C34 119.5(15) . . ?
C34 C36 Gd1 158.8(12) . . ?
C6 C4 C5 120.4(9) . . ?
C6 C4 C3 120.0 . . ?
C3 C4 C5 119.6(9) . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 N1 118.3(9) . . ?
C8 C7 N1 121.6(9) . . ?
C7 C8 H8 120.0 . . ?
C2 C8 C7 120.0 . . ?
C2 C8 H8 120.0 . . ?
C8 C2 C3 120.0 . . ?
C8 C2 C1 120.0(9) . . ?
C3 C2 C1 119.9(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C30 C35 H35 120.0 . . ?
C35 C34 C36 118.8(10) . . ?
C33 C34 C36 121.0(10) . . ?
C33 C34 C35 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 N5 122.9(11) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 N5 117.0(11) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C35 C30 C29 119.7(9) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C29 120.3(9) . . ?
O3 C1 O4 124.1(16) . . ?
O3 C1 C2 119.3(14) . . ?
O4 C1 C2 116.6(14) . . ?
O5 C29 Gd2 62.5(9) . . ?
O5 C29 O6 119.2(16) . . ?
O5 C29 C30 122.7(14) . . ?
O6 C29 Gd2 56.7(9) . . ?
O6 C29 C30 117.9(14) . . ?
C30 C29 Gd2 173.3(10) . . ?
C18 N3 H3A 118.6 . . ?
C18 N3 C23 122.8(16) . . ?
C23 N3 H3A 118.6 . . ?
O9 C15 O10 123.4(17) . . ?
O9 C15 C16 120.6(15) . . ?
O10 C15 C16 116.0(15) . . ?
C32 N5 H5 109.8 . . ?
C32 N5 C37 123.1(18) . . ?
C37 N5 H5 110.0 . . ?
C28 C24 C25 120.0 . . ?
C28 C24 C23 120.1(15) . . ?
C25 C24 C23 119.9(15) . . ?
C24 C28 H28 120.0 . . ?
C24 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 N4 120.0 . . ?
N4 C27 H27 120.0 . . ?
C26 N4 C27 120.0 . . ?
N4 C26 H26 120.0 . . ?
C25 C26 N4 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C7 N1 H1 109.6 . . ?
C7 N1 C9 122.7(16) . . ?
C9 N1 H1 108.9 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
N6 C40 C39 120.0 . . ?
N6 C40 H40 120.0 . . ?
C41 N6 C40 120.0 . . ?
N6 C41 H41 120.0 . . ?
N6 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C38 C42 C41 120.0 . . ?
C38 C42 H42 120.0 . . ?
C39 C38 C37 121.0(13) . . ?
C42 C38 C39 120.0 . . ?
C42 C38 C37 118.9(14) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N1 C9 C10 114.2(19) . . ?
N1 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N3 C23 C24 110.6(18) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N5 C37 C38 116(2) . . ?
N5 C37 H37A 108.3 . . ?
N5 C37 H37B 108.3 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?

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
Gd1 O12 C22 O11 1(3) 3 . . . ?
Gd1 O12 C22 C20 -175.2(11) 3 . . . ?
Gd1 O9 C15 O10 -111(4) . . . . ?
Gd1 O9 C15 C16 68(4) . . . . ?
Gd1 O10 C15 O9 2(3) 2_554 . . . ?
Gd1 O10 C15 C16 -176.2(10) 2_554 . . . ?
Gd1 O8 C36 O7 19.9(17) . . . . ?
Gd1 O8 C36 C34 -155.7(15) . . . . ?
Gd1 O7 C36 O8 -20.1(17) . . . . ?
Gd1 O7 C36 C34 155.5(14) . . . . ?
Gd1 C36 C34 C35 94(3) . . . . ?
Gd1 C36 C34 C33 -82(3) . . . . ?
Gd2 O1 C5 O2 -104(4) 2_654 . . . ?
Gd2 O1 C5 C4 77(4) 2_654 . . . ?
Gd2 O2 C5 O1 9(3) 3_664 . . . ?
Gd2 O2 C5 C4 -172.4(9) 3_664 . . . ?
Gd2 O5 C29 O6 -0.8(17) . . . . ?
Gd2 O5 C29 C30 175.2(14) . . . . ?
Gd2 O6 C29 O5 0.9(18) . . . . ?
Gd2 O6 C29 C30 -175.3(12) . . . . ?
Gd2 O4 C1 O3 -2(2) 4_565 . . . ?
Gd2 O4 C1 C2 178.2(10) 4_565 . . . ?
N2 C12 C11 C10 0.0 . . . . ?
C12 N2 C13 C14 0.0 . . . . ?
C12 C11 C10 C14 0.0 . . . . ?
C12 C11 C10 C9 -177.4(15) . . . . ?
C11 C10 C14 C13 0.0 . . . . ?
C11 C10 C9 N1 -127.3(17) . . . . ?
C10 C14 C13 N2 0.0 . . . . ?
C14 C10 C9 N1 55(2) . . . . ?
C13 N2 C12 C11 0.0 . . . . ?
O1 C5 C4 C6 160.9(13) . . . . ?
O1 C5 C4 C3 -19(2) . . . . ?
O12 C22 C20 C21 169.8(13) . . . . ?
O12 C22 C20 C19 -13(2) . . . . ?
O2 C5 C4 C6 -18.2(19) . . . . ?
O2 C5 C4 C3 162.4(12) . . . . ?
C22 C20 C21 C16 177.3(13) . . . . ?
C22 C20 C19 C18 -177.3(13) . . . . ?
O8 C36 C34 C35 -173.3(14) . . . . ?
O8 C36 C34 C33 11(2) . . . . ?
O7 C36 C34 C35 11(2) . . . . ?
O7 C36 C34 C33 -164.2(13) . . . . ?
O11 C22 C20 C21 -7(2) . . . . ?
O11 C22 C20 C19 170.8(14) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C21 C16 C15 177.2(13) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C16 C15 O9 -30(2) . . . . ?
C21 C16 C15 O10 148.8(13) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 N3 176.2(16) . . . . ?
C17 C16 C15 O9 147.6(14) . . . . ?
C17 C16 C15 O10 -34.0(19) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 N3 C23 -16(3) . . . . ?
C18 N3 C23 C24 -167.9(19) . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C19 C18 N3 C23 161(2) . . . . ?
C5 C4 C6 C7 -179.4(12) . . . . ?
C5 C4 C3 C2 179.4(12) . . . . ?
C36 C34 C33 C32 175.4(13) . . . . ?
C4 C6 C7 C8 0.0 . . . . ?
C4 C6 C7 N1 -177.4(15) . . . . ?
C6 C4 C3 C2 0.0 . . . . ?
C6 C7 C8 C2 0.0 . . . . ?
C6 C7 N1 C9 -172.1(17) . . . . ?
C7 C8 C2 C3 0.0 . . . . ?
C7 C8 C2 C1 -177.1(13) . . . . ?
C7 N1 C9 C10 68(3) . . . . ?
C8 C7 N1 C9 11(3) . . . . ?
C8 C2 C3 C4 0.0 . . . . ?
C8 C2 C1 O3 155.9(13) . . . . ?
C8 C2 C1 O4 -24.6(19) . . . . ?
C3 C4 C6 C7 0.0 . . . . ?
C3 C2 C1 O3 -21(2) . . . . ?
C3 C2 C1 O4 158.3(12) . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C35 C30 C29 O5 -176.7(14) . . . . ?
C35 C30 C29 O6 -0.6(19) . . . . ?
C34 C35 C30 C31 0.0 . . . . ?
C34 C35 C30 C29 178.2(13) . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C34 C33 C32 N5 175.5(16) . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 N5 C37 26(3) . . . . ?
C32 C31 C30 C35 0.0 . . . . ?
C32 C31 C30 C29 -178.2(13) . . . . ?
C32 N5 C37 C38 -86(3) . . . . ?
C31 C32 N5 C37 -158.7(17) . . . . ?
C31 C30 C29 O5 1(2) . . . . ?
C31 C30 C29 O6 177.5(12) . . . . ?
C30 C35 C34 C36 -175.5(13) . . . . ?
C30 C35 C34 C33 0.0 . . . . ?
C1 C2 C3 C4 177.1(13) . . . . ?
N3 C18 C19 C20 -176.2(15) . . . . ?
C15 C16 C17 C18 -177.1(13) . . . . ?
N5 C32 C31 C30 -175.8(15) . . . . ?
C24 C28 C27 N4 0.0 . . . . ?
C28 C24 C25 C26 0.0 . . . . ?
C28 C24 C23 N3 126(2) . . . . ?
C28 C27 N4 C26 0.0 . . . . ?
C27 N4 C26 C25 0.0 . . . . ?
N4 C26 C25 C24 0.0 . . . . ?
C25 C24 C28 C27 0.0 . . . . ?
C25 C24 C23 N3 -56(3) . . . . ?
N1 C7 C8 C2 177.3(15) . . . . ?
C39 C40 N6 C41 0.0 . . . . ?
C39 C38 C37 N5 4(3) . . . . ?
C40 C39 C38 C42 0.0 . . . . ?
C40 C39 C38 C37 178.3(18) . . . . ?
C40 N6 C41 C42 0.0 . . . . ?
N6 C41 C42 C38 0.0 . . . . ?
C41 C42 C38 C39 0.0 . . . . ?
C41 C42 C38 C37 -178.3(17) . . . . ?
C42 C38 C37 N5 -178.0(16) . . . . ?
C38 C39 C40 N6 0.0 . . . . ?
C9 C10 C14 C13 177.4(16) . . . . ?
C23 C24 C28 C27 177.6(17) . . . . ?
C23 C24 C25 C26 -177.6(17) . . . . ?

_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_whlsm
_database_code_depnum_ccdc_archive 'CCDC 1590447'
_audit_update_record             
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 N6 O14 Sm2, 4(O)'
_chemical_formula_sum            'C42 H42 N6 O18 Sm2'
_chemical_formula_weight         1219.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   17.6414(6)
_cell_length_b                   17.6414(6)
_cell_length_c                   14.6038(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4545.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12327
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.019
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.1773
	          2theta: 29.8271
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.1773
	          2theta: 29.8271
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.1773
	          2theta: 29.8271
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.051682
_diffrn_orient_matrix_UB_12      -0.015909
_diffrn_orient_matrix_UB_13      -0.017000
_diffrn_orient_matrix_UB_21      -0.018372
_diffrn_orient_matrix_UB_22      0.002440
_diffrn_orient_matrix_UB_23      0.053570
_diffrn_orient_matrix_UB_31      -0.017278
_diffrn_orient_matrix_UB_32      0.065657
_diffrn_orient_matrix_UB_33      -0.008916
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9622
_reflns_number_total             10413
_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.
 In this heavy-atom structure as it was not possible to see clear electron-density peaks in difference maps which would correspond with acceptable locations for the various H atoms bonded to water oxygen atoms, the refinements were completed with no allowance for these water H atoms in the models. So these hydrogen atoms on the coordinated and lattice water molecules were added, but the number of hydrogen atoms have been added to in the formula, formula weight etc., values in the CIFs and crystal data tables. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 4126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10413
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.096
_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)+(0.0243P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C37(H37A,H37B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C5(H5), C7(H7), C17(H17), C3(H3A), N1(H1), C19(H19), C21(H21),
 N5(H5A), C34(H34), C39(H39), C36(H36), C40(H40), C41(H41), C28(H28), C25(H25),
 C26(H26), C42(H42), C27(H27), C14(H14), C13(H13), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.96811(2) 0.11854(2) 0.02864(2) 0.02087(9) Uani 1 1 d . . . . .
Sm2 Sm 1.40775(2) 0.41400(2) 0.17087(3) 0.02555(10) Uani 1 1 d . . . . .
O1 O 0.9580(3) 0.2621(3) 0.0411(4) 0.0344(14) Uani 1 1 d . . . . .
O2 O 1.0596(3) 0.2050(3) 0.0928(4) 0.0321(13) Uani 1 1 d . . . . .
C1 C 1.0222(4) 0.2660(4) 0.0755(5) 0.0233(16) Uani 1 1 d . . . . .
C2 C 1.0594(4) 0.3405(4) 0.0968(5) 0.0229(16) Uani 1 1 d . . . . .
O3 O 0.9086(3) 0.0023(3) 0.0048(4) 0.0358(15) Uani 1 1 d . . . . .
O9 O 1.3600(4) 0.4600(3) 0.0303(4) 0.0401(14) Uani 1 1 d . . . . .
O5 O 1.0322(3) -0.0660(3) 0.3137(4) 0.0372(15) Uani 1 1 d . . . . .
O4 O 0.8779(4) -0.0972(3) -0.0801(4) 0.0379(14) Uani 1 1 d . . . . .
O10 O 1.4622(3) 0.4442(3) -0.0551(4) 0.0380(15) Uani 1 1 d . . . . .
O11 O 1.4606(4) 0.5903(4) -0.3602(5) 0.0522(19) Uani 1 1 d . . . . .
O12 O 1.3559(4) 0.5664(4) -0.4368(4) 0.0478(18) Uani 1 1 d . . . . .
O8 O 1.2818(3) 0.4692(3) 0.2074(4) 0.0355(14) Uani 1 1 d . . . . .
O14 O 0.8579(3) 0.1622(3) -0.0498(4) 0.0297(13) Uani 1 1 d . . . . .
O6 O 0.9652(3) -0.1486(4) 0.3928(4) 0.0373(15) Uani 1 1 d . . . . .
O13 O 1.4209(3) 0.2968(3) 0.0857(4) 0.0398(15) Uani 1 1 d . . . . .
O7 O 1.2862(3) 0.3471(3) 0.1772(5) 0.0347(13) Uani 1 1 d . . . . .
C29 C 0.8952(4) -0.0673(5) -0.0041(5) 0.0240(17) Uani 1 1 d . . . . .
C32 C 0.9413(4) -0.1413(4) 0.2332(5) 0.0210(15) Uani 1 1 d . . . . .
C30 C 0.9008(4) -0.1184(4) 0.0787(5) 0.0229(16) Uani 1 1 d . . . . .
C31 C 0.9379(4) -0.0940(4) 0.1568(5) 0.0232(16) Uani 1 1 d . . . . .
H31 H 0.960423 -0.046319 0.158288 0.028 Uiso 1 1 calc R . . . .
C33 C 0.9819(5) -0.1171(4) 0.3183(5) 0.0251(17) Uani 1 1 d . . . . .
C5 C 1.1321(5) 0.4785(4) 0.1298(6) 0.0301(18) Uani 1 1 d . . . . .
H5 H 1.156717 0.524250 0.140728 0.036 Uiso 1 1 calc R . . . .
C4 C 1.0583(5) 0.4781(5) 0.0953(7) 0.0333(19) Uani 1 1 d . . . . .
C15 C 1.3940(5) 0.4653(4) -0.0442(6) 0.0285(19) Uani 1 1 d . . . . .
N3 N 1.1585(4) 0.5622(5) -0.1754(6) 0.051(2) Uani 1 1 d . . . . .
H3 H 1.148249 0.572240 -0.119130 0.061 Uiso 1 1 d R . . . .
C7 C 1.1332(4) 0.3410(4) 0.1326(5) 0.0256(17) Uani 1 1 d . . . . .
H7 H 1.157954 0.295752 0.145843 0.031 Uiso 1 1 calc R . . . .
C8 C 1.2488(4) 0.4083(5) 0.1816(6) 0.0274(17) Uani 1 1 d . . . . .
C22 C 1.3924(5) 0.5700(5) -0.3633(6) 0.0296(19) Uani 1 1 d . . . . .
C17 C 1.2770(4) 0.5167(4) -0.1144(5) 0.0258(17) Uani 1 1 d . . . . .
H17 H 1.251984 0.504923 -0.060224 0.031 Uiso 1 1 calc R . . . .
C18 C 1.2367(4) 0.5490(5) -0.1864(6) 0.0278(18) Uani 1 1 d . . . . .
C3 C 1.0224(5) 0.4084(5) 0.0772(6) 0.0315(19) Uani 1 1 d . . . . .
H3A H 0.973971 0.407636 0.052110 0.038 Uiso 1 1 calc R . . . .
C16 C 1.3531(4) 0.5018(4) -0.1222(5) 0.0237(16) Uani 1 1 d . . . . .
N1 N 1.0154(5) 0.5442(4) 0.0810(6) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.966817 0.540814 0.080462 0.064 Uiso 1 1 calc R . . . .
C19 C 1.2747(4) 0.5650(5) -0.2695(5) 0.0260(17) Uani 1 1 d . . . . .
H19 H 1.248268 0.584523 -0.319307 0.031 Uiso 1 1 calc R . . . .
C20 C 1.3518(4) 0.5510(4) -0.2758(5) 0.0240(16) Uani 1 1 d . . . . .
C21 C 1.3917(4) 0.5201(4) -0.2025(5) 0.0253(17) Uani 1 1 d . . . . .
H21 H 1.443560 0.511651 -0.207139 0.030 Uiso 1 1 calc R . . . .
C6 C 1.1687(4) 0.4101(4) 0.1479(5) 0.0256(17) Uani 1 1 d . . . . .
N6 N 0.6723(5) -0.2934(5) 0.4327(6) 0.052(2) Uani 1 1 d . . . . .
C24 C 1.0431(5) 0.6346(6) -0.1945(6) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.8397(5) -0.3099(4) 0.1462(5) 0.047(2) Uani 1 1 d . . . . .
H5A H 0.823119 -0.324981 0.093861 0.057 Uiso 1 1 calc R . . . .
C34 C 0.9065(4) -0.2117(4) 0.2312(5) 0.0263(17) Uani 1 1 d . . . . .
H34 H 0.907111 -0.241961 0.283386 0.032 Uiso 1 1 calc R . . . .
C39 C 0.7973(6) -0.3286(6) 0.3880(7) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.846984 -0.338281 0.405892 0.061 Uiso 1 1 calc R . . . .
C35 C 0.8705(5) -0.2382(4) 0.1519(6) 0.0306(19) Uani 1 1 d . . . . .
C36 C 0.8683(5) -0.1899(5) 0.0760(5) 0.0285(18) Uani 1 1 d . . . . .
H36 H 0.844501 -0.206080 0.022620 0.034 Uiso 1 1 calc R . . . .
C38 C 0.7761(6) -0.3344(5) 0.2953(7) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.9000(5) 0.6721(7) -0.1250(7) 0.060(3) Uani 1 1 d . . . . .
C40 C 0.7436(6) -0.3084(7) 0.4520(7) 0.056(3) Uani 1 1 d . . . . .
H40 H 0.758671 -0.305202 0.512851 0.067 Uiso 1 1 calc R . . . .
C41 C 0.6521(6) -0.2988(6) 0.3439(8) 0.056(3) Uani 1 1 d . . . . .
H41 H 0.602051 -0.288348 0.328204 0.067 Uiso 1 1 calc R . . . .
C28 C 0.9910(6) 0.5795(6) -0.1725(8) 0.053(3) Uani 1 1 d . . . . .
H28 H 1.003057 0.528464 -0.179623 0.063 Uiso 1 1 calc R . . . .
C25 C 1.0212(6) 0.7083(6) -0.1770(8) 0.055(3) Uani 1 1 d . . . . .
H25 H 1.054715 0.747901 -0.188241 0.067 Uiso 1 1 calc R . . . .
C23 C 1.1191(6) 0.6144(7) -0.2343(8) 0.064(3) Uani 1 1 d . . . . .
H23A H 1.112228 0.591554 -0.294154 0.077 Uiso 1 1 calc R . . . .
H23B H 1.149196 0.659982 -0.241849 0.077 Uiso 1 1 calc R . . . .
C26 C 0.9515(8) 0.7234(7) -0.1438(8) 0.067(4) Uani 1 1 d . . . . .
H26 H 0.938969 0.773865 -0.133422 0.080 Uiso 1 1 calc R . . . .
C42 C 0.7021(6) -0.3193(6) 0.2745(8) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.685263 -0.322673 0.214321 0.065 Uiso 1 1 calc R . . . .
C37 C 0.8335(6) -0.3609(5) 0.2230(7) 0.048(3) Uani 1 1 d . . . . .
H37A H 0.882913 -0.365893 0.251547 0.057 Uiso 1 1 calc R . . . .
H37B H 0.818578 -0.410496 0.200859 0.057 Uiso 1 1 calc R . . . .
C27 C 0.9206(6) 0.6007(8) -0.1396(8) 0.059(3) Uani 1 1 d . . . . .
H27 H 0.885539 0.562693 -0.127079 0.071 Uiso 1 1 calc R . . . .
N2 N 1.1113(5) 0.7450(5) 0.3084(6) 0.053(2) Uani 1 1 d . . . . .
C10 C 1.0712(5) 0.6614(5) 0.1529(6) 0.039(2) Uani 1 1 d . . . . .
C14 C 1.1024(6) 0.7340(5) 0.1446(8) 0.049(3) Uani 1 1 d . . . . .
H14 H 1.110124 0.755773 0.087323 0.059 Uiso 1 1 calc R . . . .
C13 C 1.1217(6) 0.7730(6) 0.2244(8) 0.053(3) Uani 1 1 d . . . . .
H13 H 1.142811 0.821117 0.218819 0.064 Uiso 1 1 calc R . . . .
C11 C 1.0599(6) 0.6333(5) 0.2400(7) 0.049(3) Uani 1 1 d . . . . .
H11 H 1.038414 0.585681 0.248080 0.058 Uiso 1 1 calc R . . . .
C9 C 1.0498(7) 0.6172(5) 0.0670(7) 0.056(3) Uani 1 1 d . . . . .
H9A H 1.015119 0.648015 0.031358 0.067 Uiso 1 1 calc R . . . .
H9B H 1.095236 0.610214 0.030538 0.067 Uiso 1 1 calc R . . . .
C12 C 1.0808(7) 0.6768(6) 0.3162(8) 0.060(3) Uani 1 1 d . . . . .
H12 H 1.072935 0.656920 0.374423 0.072 Uiso 1 1 calc R . . . .
O17 O 0.7984(5) 0.3224(5) 0.0351(7) 0.090(3) Uani 1 1 d . . . . .
O15 O 0.7329(6) 0.5838(6) 0.0389(10) 0.123(4) Uani 1 1 d . . . . .
O16 O 0.8530(5) 0.4809(6) 0.0270(9) 0.109(4) Uani 1 1 d . . . . .
O18 O 1.2503(5) 0.3008(7) 0.4248(9) 0.109(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.546(5) . ?
Sm1 O2 2.409(6) . ?
Sm1 C1 2.855(7) . ?
Sm1 O3 2.330(5) . ?
Sm1 O5 2.358(6) 2_644 ?
Sm1 O4 2.363(6) 4_665 ?
Sm1 O14 2.385(5) . ?
Sm1 O6 2.367(5) 3_754 ?
Sm2 O9 2.362(6) . ?
Sm2 O10 2.304(6) 4_675 ?
Sm2 O11 2.369(7) 3_865 ?
Sm2 O12 2.362(6) 2_745 ?
Sm2 O8 2.483(6) . ?
Sm2 O13 2.425(6) . ?
Sm2 O7 2.449(5) . ?
Sm2 C8 2.810(8) . ?
O1 C1 1.240(9) . ?
O2 C1 1.288(9) . ?
C1 C2 1.501(10) . ?
C2 C7 1.402(10) . ?
C2 C3 1.394(11) . ?
O3 C29 1.257(10) . ?
O9 C15 1.247(11) . ?
O5 C33 1.267(10) . ?
O4 C29 1.267(10) . ?
O10 C15 1.269(10) . ?
O11 C22 1.256(11) . ?
O12 C22 1.253(10) . ?
O8 C8 1.279(9) . ?
O6 C33 1.257(10) . ?
O7 C8 1.268(9) . ?
C29 C30 1.511(10) . ?
C32 C31 1.396(10) . ?
C32 C33 1.497(10) . ?
C32 C34 1.385(10) . ?
C30 C31 1.383(10) . ?
C30 C36 1.387(11) . ?
C31 H31 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.396(12) . ?
C5 C6 1.393(11) . ?
C4 C3 1.408(11) . ?
C4 N1 1.405(11) . ?
C15 C16 1.494(11) . ?
N3 H3 0.8600 . ?
N3 C18 1.407(10) . ?
N3 C23 1.438(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.390(10) . ?
C8 C6 1.497(10) . ?
C22 C20 1.501(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(11) . ?
C17 C16 1.372(11) . ?
C18 C19 1.415(10) . ?
C3 H3A 0.9300 . ?
C16 C21 1.394(10) . ?
N1 H1 0.8600 . ?
N1 C9 1.439(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(10) . ?
C20 C21 1.392(10) . ?
C21 H21 0.9300 . ?
N6 C40 1.315(13) . ?
N6 C41 1.349(14) . ?
C24 C28 1.377(14) . ?
C24 C25 1.381(14) . ?
C24 C23 1.504(12) . ?
N5 H5A 0.8600 . ?
N5 C35 1.379(10) . ?
N5 C37 1.442(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.401(11) . ?
C39 H39 0.9300 . ?
C39 C38 1.408(13) . ?
C39 C40 1.378(15) . ?
C35 C36 1.398(11) . ?
C36 H36 0.9300 . ?
C38 C42 1.367(14) . ?
C38 C37 1.535(14) . ?
N4 C26 1.311(16) . ?
N4 C27 1.328(15) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.391(15) . ?
C28 H28 0.9300 . ?
C28 C27 1.384(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.348(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 H26 0.9300 . ?
C42 H42 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C27 H27 0.9300 . ?
N2 C13 1.335(14) . ?
N2 C12 1.323(13) . ?
C10 C14 1.401(12) . ?
C10 C11 1.379(14) . ?
C10 C9 1.524(13) . ?
C14 H14 0.9300 . ?
C14 C13 1.395(14) . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.400(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 C1 25.75(19) . . ?
O2 Sm1 O1 52.36(17) . . ?
O2 Sm1 C1 26.6(2) . . ?
O3 Sm1 O1 148.8(2) . . ?
O3 Sm1 O2 156.46(19) . . ?
O3 Sm1 C1 171.4(2) . . ?
O3 Sm1 O5 78.1(2) . 2_644 ?
O3 Sm1 O4 86.2(2) . 4_665 ?
O3 Sm1 O14 81.11(19) . . ?
O3 Sm1 O6 107.2(2) . 3_754 ?
O5 Sm1 O1 132.70(19) 2_644 . ?
O5 Sm1 O2 80.45(19) 2_644 . ?
O5 Sm1 C1 107.0(2) 2_644 . ?
O5 Sm1 O4 100.6(2) 2_644 4_665 ?
O5 Sm1 O14 155.5(2) 2_644 . ?
O5 Sm1 O6 87.9(2) 2_644 3_754 ?
O4 Sm1 O1 82.9(2) 4_665 . ?
O4 Sm1 O2 88.3(2) 4_665 . ?
O4 Sm1 C1 86.0(2) 4_665 . ?
O4 Sm1 O14 90.8(2) 4_665 . ?
O14 Sm1 O1 69.87(17) . . ?
O14 Sm1 O2 121.88(18) . . ?
O14 Sm1 C1 95.3(2) . . ?
O6 Sm1 O1 82.6(2) 3_754 . ?
O6 Sm1 O2 81.4(2) 3_754 . ?
O6 Sm1 C1 80.3(2) 3_754 . ?
O6 Sm1 O4 165.5(2) 3_754 4_665 ?
O6 Sm1 O14 86.0(2) 3_754 . ?
O9 Sm2 O11 101.2(3) . 3_865 ?
O9 Sm2 O12 169.3(2) . 2_745 ?
O9 Sm2 O8 74.5(2) . . ?
O9 Sm2 O13 83.2(2) . . ?
O9 Sm2 O7 83.5(2) . . ?
O9 Sm2 C8 72.8(2) . . ?
O10 Sm2 O9 84.6(2) 4_675 . ?
O10 Sm2 O11 77.6(2) 4_675 3_865 ?
O10 Sm2 O12 102.9(2) 4_675 2_745 ?
O10 Sm2 O8 81.1(2) 4_675 . ?
O10 Sm2 O13 149.3(2) 4_675 . ?
O10 Sm2 O7 134.1(2) 4_675 . ?
O10 Sm2 C8 107.7(2) 4_675 . ?
O11 Sm2 O8 158.6(2) 3_865 . ?
O11 Sm2 O13 77.3(2) 3_865 . ?
O11 Sm2 O7 148.3(2) 3_865 . ?
O11 Sm2 C8 171.2(2) 3_865 . ?
O12 Sm2 O11 88.0(3) 2_745 3_865 ?
O12 Sm2 O8 98.8(2) 2_745 . ?
O12 Sm2 O13 93.6(2) 2_745 . ?
O12 Sm2 O7 85.8(2) 2_745 . ?
O12 Sm2 C8 97.3(2) 2_745 . ?
O8 Sm2 C8 27.1(2) . . ?
O13 Sm2 O8 122.02(19) . . ?
O13 Sm2 O7 72.1(2) . . ?
O13 Sm2 C8 95.4(2) . . ?
O7 Sm2 O8 52.98(19) . . ?
O7 Sm2 C8 26.8(2) . . ?
C1 O1 Sm1 91.2(5) . . ?
C1 O2 Sm1 96.3(4) . . ?
O1 C1 Sm1 63.1(4) . . ?
O1 C1 O2 120.0(7) . . ?
O1 C1 C2 122.2(7) . . ?
O2 C1 Sm1 57.0(4) . . ?
O2 C1 C2 117.8(7) . . ?
C2 C1 Sm1 173.4(5) . . ?
C7 C2 C1 119.3(7) . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 C7 120.4(7) . . ?
C29 O3 Sm1 163.7(5) . . ?
C15 O9 Sm2 127.8(6) . . ?
C33 O5 Sm1 170.0(6) . 4_665 ?
C29 O4 Sm1 123.8(5) . 2_644 ?
C15 O10 Sm2 178.3(6) . 2_744 ?
C22 O11 Sm2 159.5(6) . 3_864 ?
C22 O12 Sm2 121.5(6) . 4_674 ?
C8 O8 Sm2 90.9(5) . . ?
C33 O6 Sm1 120.6(5) . 3_755 ?
C8 O7 Sm2 92.7(4) . . ?
O3 C29 O4 122.9(7) . . ?
O3 C29 C30 119.2(7) . . ?
O4 C29 C30 118.0(7) . . ?
C31 C32 C33 120.9(7) . . ?
C34 C32 C31 120.1(7) . . ?
C34 C32 C33 119.1(7) . . ?
C31 C30 C29 120.3(7) . . ?
C31 C30 C36 120.2(7) . . ?
C36 C30 C29 119.5(7) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.5(7) . . ?
C30 C31 H31 120.2 . . ?
O5 C33 C32 119.7(7) . . ?
O6 C33 O5 121.7(7) . . ?
O6 C33 C32 118.6(7) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(7) . . ?
C6 C5 H5 120.1 . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 N1 123.4(8) . . ?
C3 C4 N1 117.0(8) . . ?
O9 C15 O10 122.9(8) . . ?
O9 C15 C16 117.7(7) . . ?
O10 C15 C16 119.3(8) . . ?
C18 N3 H3 110.5 . . ?
C18 N3 C23 120.7(8) . . ?
C23 N3 H3 109.8 . . ?
C2 C7 H7 120.5 . . ?
C6 C7 C2 118.9(7) . . ?
C6 C7 H7 120.5 . . ?
O8 C8 Sm2 62.1(4) . . ?
O8 C8 C6 120.6(7) . . ?
O7 C8 Sm2 60.5(4) . . ?
O7 C8 O8 119.6(7) . . ?
O7 C8 C6 119.5(7) . . ?
C6 C8 Sm2 157.4(6) . . ?
O11 C22 O12 122.4(8) . . ?
O11 C22 C20 119.3(8) . . ?
O12 C22 C20 118.2(8) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(7) . . ?
N3 C18 C19 122.0(7) . . ?
C17 C18 N3 118.8(7) . . ?
C17 C18 C19 119.1(7) . . ?
C2 C3 C4 120.1(8) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 C21 120.2(7) . . ?
C21 C16 C15 120.3(7) . . ?
C4 N1 H1 118.7 . . ?
C4 N1 C9 122.5(9) . . ?
C9 N1 H1 118.7 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(7) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C22 119.0(7) . . ?
C21 C20 C22 120.0(7) . . ?
C21 C20 C19 120.9(7) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 C16 119.4(7) . . ?
C20 C21 H21 120.3 . . ?
C5 C6 C8 121.2(7) . . ?
C7 C6 C5 121.4(7) . . ?
C7 C6 C8 117.4(7) . . ?
C40 N6 C41 116.4(10) . . ?
C28 C24 C23 121.2(10) . . ?
C25 C24 C28 115.8(9) . . ?
C25 C24 C23 123.0(10) . . ?
C35 N5 H5A 118.2 . . ?
C35 N5 C37 123.7(7) . . ?
C37 N5 H5A 118.2 . . ?
C32 C34 H34 119.4 . . ?
C32 C34 C35 121.1(7) . . ?
C35 C34 H34 119.4 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C40 C39 C38 119.2(10) . . ?
N5 C35 C34 122.3(7) . . ?
N5 C35 C36 120.0(7) . . ?
C36 C35 C34 117.7(7) . . ?
C30 C36 C35 121.3(7) . . ?
C30 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C39 C38 C37 120.6(9) . . ?
C42 C38 C39 116.9(10) . . ?
C42 C38 C37 122.4(10) . . ?
C26 N4 C27 115.6(9) . . ?
N6 C40 C39 124.4(10) . . ?
N6 C40 H40 117.8 . . ?
C39 C40 H40 117.8 . . ?
N6 C41 H41 118.3 . . ?
N6 C41 C42 123.4(10) . . ?
C42 C41 H41 118.3 . . ?
C24 C28 H28 120.4 . . ?
C24 C28 C27 119.3(11) . . ?
C27 C28 H28 120.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(11) . . ?
C26 C25 H25 119.7 . . ?
N3 C23 C24 110.6(8) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N4 C26 C25 124.8(12) . . ?
N4 C26 H26 117.6 . . ?
C25 C26 H26 117.6 . . ?
C38 C42 C41 119.7(10) . . ?
C38 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
N5 C37 C38 113.3(8) . . ?
N5 C37 H37A 108.9 . . ?
N5 C37 H37B 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
N4 C27 C28 123.9(11) . . ?
N4 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C12 N2 C13 118.2(9) . . ?
C14 C10 C9 119.6(9) . . ?
C11 C10 C14 117.7(9) . . ?
C11 C10 C9 122.7(8) . . ?
C10 C14 H14 120.8 . . ?
C13 C14 C10 118.4(10) . . ?
C13 C14 H14 120.8 . . ?
N2 C13 C14 123.4(9) . . ?
N2 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(9) . . ?
C12 C11 H11 120.0 . . ?
N1 C9 C10 116.5(9) . . ?
N1 C9 H9A 108.2 . . ?
N1 C9 H9B 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
N2 C12 C11 122.4(11) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?

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
Sm1 O1 C1 O2 -3.5(8) . . . . ?
Sm1 O1 C1 C2 175.4(7) . . . . ?
Sm1 O2 C1 O1 3.7(8) . . . . ?
Sm1 O2 C1 C2 -175.2(6) . . . . ?
Sm1 O3 C29 O4 -111.2(19) . . . . ?
Sm1 O3 C29 C30 68(2) . . . . ?
Sm1 O5 C33 O6 -172(3) 4_665 . . . ?
Sm1 O5 C33 C32 9(4) 4_665 . . . ?
Sm1 O4 C29 O3 7.3(11) 2_644 . . . ?
Sm1 O4 C29 C30 -171.7(5) 2_644 . . . ?
Sm1 O6 C33 O5 -3.3(11) 3_755 . . . ?
Sm1 O6 C33 C32 176.4(5) 3_755 . . . ?
Sm2 O9 C15 O10 1.4(12) . . . . ?
Sm2 O9 C15 C16 -175.5(5) . . . . ?
Sm2 O11 C22 O12 -123.6(17) 3_864 . . . ?
Sm2 O11 C22 C20 58(2) 3_864 . . . ?
Sm2 O12 C22 O11 3.1(12) 4_674 . . . ?
Sm2 O12 C22 C20 -178.7(5) 4_674 . . . ?
Sm2 O8 C8 O7 19.8(8) . . . . ?
Sm2 O8 C8 C6 -154.2(7) . . . . ?
Sm2 O7 C8 O8 -20.1(8) . . . . ?
Sm2 O7 C8 C6 153.9(6) . . . . ?
Sm2 C8 C6 C5 -80.0(16) . . . . ?
Sm2 C8 C6 C7 98.0(15) . . . . ?
O1 C1 C2 C7 -177.7(7) . . . . ?
O1 C1 C2 C3 -0.7(12) . . . . ?
O2 C1 C2 C7 1.2(11) . . . . ?
O2 C1 C2 C3 178.2(7) . . . . ?
C1 C2 C7 C6 176.9(7) . . . . ?
C1 C2 C3 C4 -178.5(8) . . . . ?
C2 C7 C6 C5 1.0(12) . . . . ?
C2 C7 C6 C8 -177.0(7) . . . . ?
O3 C29 C30 C31 -16.0(11) . . . . ?
O3 C29 C30 C36 163.7(7) . . . . ?
O9 C15 C16 C17 -10.6(11) . . . . ?
O9 C15 C16 C21 170.0(7) . . . . ?
O4 C29 C30 C31 163.0(7) . . . . ?
O4 C29 C30 C36 -17.2(11) . . . . ?
O10 C15 C16 C17 172.4(7) . . . . ?
O10 C15 C16 C21 -7.0(11) . . . . ?
O11 C22 C20 C19 148.4(8) . . . . ?
O11 C22 C20 C21 -31.5(12) . . . . ?
O12 C22 C20 C19 -29.9(12) . . . . ?
O12 C22 C20 C21 150.2(8) . . . . ?
O8 C8 C6 C5 10.3(12) . . . . ?
O8 C8 C6 C7 -171.7(7) . . . . ?
O7 C8 C6 C5 -163.6(8) . . . . ?
O7 C8 C6 C7 14.3(11) . . . . ?
C29 C30 C31 C32 178.7(7) . . . . ?
C29 C30 C36 C35 -178.3(7) . . . . ?
C32 C34 C35 N5 175.9(8) . . . . ?
C32 C34 C35 C36 -2.5(13) . . . . ?
C31 C32 C33 O5 -21.8(11) . . . . ?
C31 C32 C33 O6 158.6(8) . . . . ?
C31 C32 C34 C35 2.9(12) . . . . ?
C31 C30 C36 C35 1.4(13) . . . . ?
C33 C32 C31 C30 179.1(7) . . . . ?
C33 C32 C34 C35 -177.3(7) . . . . ?
C5 C4 C3 C2 2.4(14) . . . . ?
C5 C4 N1 C9 23.9(16) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C4 C5 C6 C8 177.7(8) . . . . ?
C4 N1 C9 C10 -84.5(13) . . . . ?
C15 C16 C21 C20 177.2(7) . . . . ?
N3 C18 C19 C20 179.7(8) . . . . ?
C7 C2 C3 C4 -1.6(13) . . . . ?
C22 C20 C21 C16 -179.1(7) . . . . ?
C17 C18 C19 C20 -2.8(12) . . . . ?
C17 C16 C21 C20 -2.2(12) . . . . ?
C18 N3 C23 C24 -164.9(9) . . . . ?
C18 C17 C16 C15 -178.5(8) . . . . ?
C18 C17 C16 C21 0.9(12) . . . . ?
C18 C19 C20 C22 -178.4(8) . . . . ?
C18 C19 C20 C21 1.6(12) . . . . ?
C3 C2 C7 C6 -0.1(12) . . . . ?
C3 C4 N1 C9 -158.9(9) . . . . ?
C16 C17 C18 N3 179.2(8) . . . . ?
C16 C17 C18 C19 1.6(13) . . . . ?
N1 C4 C3 C2 -174.9(8) . . . . ?
C19 C20 C21 C16 0.9(12) . . . . ?
C6 C5 C4 C3 -1.5(14) . . . . ?
C6 C5 C4 N1 175.6(9) . . . . ?
N6 C41 C42 C38 -0.6(17) . . . . ?
C24 C28 C27 N4 -2.1(18) . . . . ?
C24 C25 C26 N4 0(2) . . . . ?
N5 C35 C36 C30 -178.1(8) . . . . ?
C34 C32 C31 C30 -1.1(12) . . . . ?
C34 C32 C33 O5 158.4(8) . . . . ?
C34 C32 C33 O6 -21.2(11) . . . . ?
C34 C35 C36 C30 0.3(13) . . . . ?
C39 C38 C42 C41 0.4(15) . . . . ?
C39 C38 C37 N5 -127.5(10) . . . . ?
C35 N5 C37 C38 68.6(12) . . . . ?
C36 C30 C31 C32 -1.0(12) . . . . ?
C38 C39 C40 N6 -0.4(17) . . . . ?
C40 N6 C41 C42 0.2(16) . . . . ?
C40 C39 C38 C42 0.0(15) . . . . ?
C40 C39 C38 C37 -176.7(9) . . . . ?
C41 N6 C40 C39 0.2(17) . . . . ?
C28 C24 C25 C26 -2.5(16) . . . . ?
C28 C24 C23 N3 -55.7(14) . . . . ?
C25 C24 C28 C27 3.2(15) . . . . ?
C25 C24 C23 N3 123.7(12) . . . . ?
C23 N3 C18 C17 161.6(10) . . . . ?
C23 N3 C18 C19 -20.9(15) . . . . ?
C23 C24 C28 C27 -177.3(10) . . . . ?
C23 C24 C25 C26 178.1(11) . . . . ?
C26 N4 C27 C28 0.0(17) . . . . ?
C42 C38 C37 N5 55.9(12) . . . . ?
C37 N5 C35 C34 7.3(15) . . . . ?
C37 N5 C35 C36 -174.4(9) . . . . ?
C37 C38 C42 C41 177.1(9) . . . . ?
C27 N4 C26 C25 0.9(19) . . . . ?
C10 C14 C13 N2 -0.6(17) . . . . ?
C10 C11 C12 N2 0.2(18) . . . . ?
C14 C10 C11 C12 -1.2(16) . . . . ?
C14 C10 C9 N1 -177.7(9) . . . . ?
C13 N2 C12 C11 0.6(18) . . . . ?
C11 C10 C14 C13 1.4(15) . . . . ?
C11 C10 C9 N1 1.0(15) . . . . ?
C9 C10 C14 C13 -179.8(10) . . . . ?
C9 C10 C11 C12 -180.0(11) . . . . ?
C12 N2 C13 C14 -0.4(17) . . . . ?

_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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1590448'
_audit_update_record             
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 N6 O14 Yb2, 4(O)'
_chemical_formula_sum            'C42 H42 N6 O18 Yb2'
_chemical_formula_weight         1264.90
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   17.4158(6)
_cell_length_b                   17.4158(6)
_cell_length_c                   14.4403(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4379.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13583
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    4.330
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26289
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         3.054
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.9979
	          2theta: 29.9451
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.9979
	          2theta: 29.9451
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.9979
	          2theta: 29.9451
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.008906
_diffrn_orient_matrix_UB_12      0.009215
_diffrn_orient_matrix_UB_13      0.055971
_diffrn_orient_matrix_UB_21      -0.055305
_diffrn_orient_matrix_UB_22      0.011184
_diffrn_orient_matrix_UB_23      -0.010642
_diffrn_orient_matrix_UB_31      -0.015208
_diffrn_orient_matrix_UB_32      -0.067009
_diffrn_orient_matrix_UB_33      0.008613
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                7468
_reflns_number_total             7626
_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.
 In this heavy-atom structure as it was not possible to see clear electron-density peaks in difference maps which would correspond with acceptable locations for the various H atoms bonded to water oxygen atoms, the refinements were completed with no allowance for these water H atoms in the models. So these hydrogen atoms on the coordinated and lattice water molecules were added, but the number of hydrogen atoms have been added to in the formula, formula weight etc., values in the CIFs and crystal data tables. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.064
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 3476 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     1669
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.079
_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)+(0.0423P)²+1.7601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.01
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C37(H37A,H37B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), N1(H1), C5(H5), C25(H25), C16(H16), C13(H13), C11(H11),
 N2(H2), C35(H35), C31(H31), C26(H26), N4(H4), C28(H28), C27(H27), C22(H22),
 C41(H41), C42(H42), C19(H19), C21(H21), C20(H20), C39(H39), C40(H40), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.46576(2) 0.62344(2) 0.11799(2) 0.01478(10) Uani 1 1 d . U . . .
Yb2 Yb 0.90303(2) 0.91248(2) 0.26036(2) 0.01736(11) Uani 1 1 d . U . . .
O1 O 0.4542(4) 0.7630(4) 0.1261(5) 0.0297(13) Uani 1 1 d . U . . .
O2 O 0.5567(4) 0.7059(3) 0.1779(4) 0.0238(12) Uani 1 1 d . U . . .
C2 C 0.6674(5) 0.9116(5) 0.2389(6) 0.0227(15) Uani 1 1 d . U . . .
C1 C 0.7487(5) 0.9095(5) 0.2699(6) 0.0221(15) Uani 1 1 d . U . . .
C7 C 0.6294(5) 0.8429(5) 0.2209(6) 0.0226(15) Uani 1 1 d . U . . .
H7 H 0.653789 0.796464 0.233254 0.027 Uiso 1 1 calc R . . . .
C3 C 0.6302(6) 0.9811(6) 0.2211(6) 0.0273(15) Uani 1 1 d . U . . .
H3 H 0.655470 1.027347 0.231729 0.033 Uiso 1 1 calc R . . . .
C4 C 0.5566(5) 0.9811(6) 0.1879(7) 0.0276(16) Uani 1 1 d . U . . .
N1 N 0.5142(5) 1.0469(4) 0.1734(6) 0.0317(15) Uani 1 1 d . U . . .
H1 H 0.464870 1.045166 0.174565 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5557(5) 0.8428(5) 0.1850(6) 0.0223(15) Uani 1 1 d . U . . .
C8 C 0.5193(5) 0.7674(5) 0.1617(6) 0.0201(15) Uani 1 1 d . U . . .
O3 O 0.7853(4) 0.8471(3) 0.2650(5) 0.0281(12) Uani 1 1 d . U . . .
O4 O 0.7830(4) 0.9707(4) 0.2948(4) 0.0266(13) Uani 1 1 d . U . . .
O5 O 0.8642(4) 0.9546(4) 0.1216(5) 0.0261(12) Uani 1 1 d . U . . .
O9 O 0.4109(3) 0.6232(4) 0.2594(4) 0.0242(11) Uani 1 1 d . U . . .
O12 O 0.4395(4) 0.4592(4) 0.6476(4) 0.0242(13) Uani 1 1 d . U . . .
O11 O 0.3558(4) 0.5250(4) 0.7323(4) 0.0234(12) Uani 1 1 d . U . . .
O10 O 0.5098(4) 0.5922(4) 0.3475(4) 0.0261(13) Uani 1 1 d . U . . .
C29 C 0.8988(5) 0.9602(5) 0.0459(6) 0.0197(15) Uani 1 1 d . U . . .
O6 O 0.9666(4) 0.9396(4) 0.0336(4) 0.0280(13) Uani 1 1 d . U . . .
O8 O 0.8673(4) 1.0787(4) -0.3456(4) 0.0293(14) Uani 1 1 d . U . . .
C15 C 0.3883(5) 0.5100(5) 0.6561(6) 0.0208(16) Uani 1 1 d . U . . .
C5 C 0.5197(6) 0.9116(6) 0.1676(6) 0.0290(16) Uani 1 1 d . U . . .
H5 H 0.470618 0.912034 0.142254 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4401(5) 0.6045(5) 0.3359(5) 0.0189(15) Uani 1 1 d . U . . .
C25 C 0.5655(7) 1.1324(7) 0.3312(7) 0.0411(19) Uani 1 1 d . U . . .
H25 H 0.546754 1.082922 0.339805 0.049 Uiso 1 1 calc R . . . .
C24 C 0.5731(6) 1.1623(6) 0.2427(7) 0.0342(18) Uani 1 1 d . U . . .
C23 C 0.5523(7) 1.1169(6) 0.1569(8) 0.0413(18) Uani 1 1 d . U . . .
H23A H 0.519824 1.148562 0.117902 0.050 Uiso 1 1 calc R . . . .
H23B H 0.598975 1.106259 0.122541 0.050 Uiso 1 1 calc R . . . .
C14 C 0.3635(5) 0.5544(5) 0.5721(5) 0.0209(15) Uani 1 1 d . U . . .
C10 C 0.3873(5) 0.5992(5) 0.4180(6) 0.0211(15) Uani 1 1 d . U . . .
C16 C 0.4114(5) 0.5592(5) 0.4963(5) 0.0203(15) Uani 1 1 d . U . . .
H16 H 0.459465 0.535953 0.497404 0.024 Uiso 1 1 calc R . . . .
C13 C 0.2915(5) 0.5898(5) 0.5718(6) 0.0234(15) Uani 1 1 d . U . . .
H13 H 0.260311 0.588455 0.624014 0.028 Uiso 1 1 calc R . . . .
C11 C 0.3148(5) 0.6320(6) 0.4151(6) 0.0261(16) Uani 1 1 d . U . . .
H11 H 0.298213 0.657002 0.361872 0.031 Uiso 1 1 calc R . . . .
N2 N 0.1971(4) 0.6619(5) 0.4815(4) 0.0252(14) Uani 1 1 d . U . . .
H2 H 0.184077 0.682045 0.429397 0.030 Uiso 1 1 calc R . . . .
C36 C 0.9023(5) 1.0786(5) -0.2698(6) 0.0209(16) Uani 1 1 d . U . . .
C30 C 0.8577(5) 0.9991(5) -0.0320(6) 0.0226(15) Uani 1 1 d . U . . .
C35 C 0.8968(5) 1.0219(5) -0.1120(5) 0.0236(15) Uani 1 1 d . U . . .
H35 H 0.949504 1.014112 -0.116573 0.028 Uiso 1 1 calc R . . . .
N3 N 0.6167(6) 1.2475(6) 0.3976(6) 0.044(2) Uani 1 1 d . U . . .
C31 C 0.7790(5) 1.0133(6) -0.0243(6) 0.0253(16) Uani 1 1 d . U . . .
H31 H 0.752456 0.998983 0.028805 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2672(5) 0.6275(5) 0.4911(6) 0.0245(15) Uani 1 1 d . U . . .
C32 C 0.7411(5) 1.0489(6) -0.0972(6) 0.0286(16) Uani 1 1 d . U . . .
C26 C 0.5863(8) 1.1770(7) 0.4066(8) 0.047(2) Uani 1 1 d . U . . .
H26 H 0.578802 1.157309 0.465848 0.057 Uiso 1 1 calc R . . . .
N4 N 0.6648(4) 1.0619(5) -0.0827(5) 0.0317(16) Uani 1 1 d . U . . .
H4 H 0.641363 1.039872 -0.037542 0.038 Uiso 1 1 calc R . . . .
C28 C 0.6030(7) 1.2348(6) 0.2334(8) 0.040(2) Uani 1 1 d . U . . .
H28 H 0.609622 1.256584 0.175153 0.048 Uiso 1 1 calc R . . . .
C38 C 0.5488(6) 1.1293(7) -0.1017(7) 0.0403(19) Uani 1 1 d . U . . .
C37 C 0.6248(6) 1.1119(7) -0.1425(8) 0.045(2) Uani 1 1 d . U . . .
H37A H 0.618271 1.087868 -0.202623 0.054 Uiso 1 1 calc R . . . .
H37B H 0.653699 1.158944 -0.150814 0.054 Uiso 1 1 calc R . . . .
C27 C 0.6232(7) 1.2748(6) 0.3126(8) 0.042(2) Uani 1 1 d . U . . .
H27 H 0.642620 1.324197 0.305493 0.050 Uiso 1 1 calc R . . . .
C34 C 0.8578(5) 1.0556(5) -0.1836(5) 0.0219(15) Uani 1 1 d . U . . .
C18 C 0.1694(6) 0.7213(6) 0.6314(7) 0.0355(18) Uani 1 1 d . U . . .
C22 C 0.1859(7) 0.7973(7) 0.6092(8) 0.044(2) Uani 1 1 d . U . . .
H22 H 0.183991 0.813716 0.547950 0.053 Uiso 1 1 calc R . . . .
C17 C 0.1452(6) 0.6642(6) 0.5590(7) 0.0365(19) Uani 1 1 d . U . . .
H17A H 0.142459 0.613553 0.586753 0.044 Uiso 1 1 calc R . . . .
H17B H 0.094215 0.677400 0.537010 0.044 Uiso 1 1 calc R . . . .
C41 C 0.4506(8) 1.2161(9) -0.0587(9) 0.058(2) Uani 1 1 d . U . . .
H41 H 0.433778 1.266648 -0.055176 0.070 Uiso 1 1 calc R . . . .
C42 C 0.5225(7) 1.2034(8) -0.0936(9) 0.053(2) Uani 1 1 d . U . . .
H42 H 0.553228 1.244459 -0.111660 0.064 Uiso 1 1 calc R . . . .
N5 N 0.2077(6) 0.8286(6) 0.7693(7) 0.048(2) Uani 1 1 d . U . . .
C19 C 0.1729(7) 0.7004(7) 0.7222(8) 0.043(2) Uani 1 1 d . U . . .
H19 H 0.162096 0.650200 0.740038 0.051 Uiso 1 1 calc R . . . .
C21 C 0.2052(8) 0.8487(8) 0.6799(8) 0.051(2) Uani 1 1 d . U . . .
H21 H 0.216936 0.899170 0.664118 0.061 Uiso 1 1 calc R . . . .
C20 C 0.1927(7) 0.7553(7) 0.7876(8) 0.045(2) Uani 1 1 d . U . . .
H20 H 0.195695 0.739586 0.849090 0.054 Uiso 1 1 calc R . . . .
N6 N 0.4041(6) 1.1629(8) -0.0301(7) 0.058(2) Uani 1 1 d . U . . .
C39 C 0.5004(7) 1.0725(8) -0.0735(8) 0.048(2) Uani 1 1 d . U . . .
H39 H 0.514553 1.021224 -0.078826 0.058 Uiso 1 1 calc R . . . .
C40 C 0.4291(8) 1.0927(9) -0.0362(10) 0.059(2) Uani 1 1 d . U . . .
H40 H 0.397565 1.053494 -0.014500 0.071 Uiso 1 1 calc R . . . .
C33 C 0.7790(5) 1.0684(6) -0.1790(6) 0.0277(16) Uani 1 1 d . U . . .
H33 H 0.752512 1.089386 -0.228837 0.033 Uiso 1 1 calc R . . . .
O13 O 0.3556(4) 0.6593(4) 0.0433(4) 0.0253(13) Uani 1 1 d . U . . .
O14 O 0.9191(4) 0.7975(4) 0.1828(5) 0.0326(14) Uani 1 1 d . U . . .
O7 O 0.9720(4) 1.0947(4) -0.2611(4) 0.0339(15) Uani 1 1 d . U . . .
O15 O 0.2878(7) 0.8097(8) 0.1434(10) 0.097(3) Uani 1 1 d . U . . .
O17 O 0.2371(10) 1.0671(11) 0.1458(12) 0.134(4) Uani 1 1 d . U . . .
O16 O 0.3341(9) 0.9469(9) 0.0937(10) 0.110(3) Uani 1 1 d . U . . .
O18 O 0.2512(8) 1.1886(9) 0.0217(11) 0.110(3) Uani 1 1 d . U . . .


_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 O1 2.442(6) . ?
Yb1 O2 2.307(6) . ?
Yb1 C8 2.748(9) . ?
Yb1 O9 2.254(6) . ?
Yb1 O12 2.231(6) 3_664 ?
Yb1 O11 2.243(5) 4_564 ?
Yb1 O10 2.241(6) 2_654 ?
Yb1 C15 3.163(8) 4_564 ?
Yb1 C9 3.196(8) . ?
Yb1 O13 2.288(6) . ?
Yb2 C1 2.691(9) . ?
Yb2 O3 2.346(6) . ?
Yb2 O4 2.376(6) . ?
Yb2 O5 2.239(6) . ?
Yb2 C29 3.207(8) . ?
Yb2 O6 2.226(6) 4_575 ?
Yb2 O8 2.247(6) 2_755 ?
Yb2 C36 3.196(8) 2_755 ?
Yb2 O14 2.312(7) . ?
Yb2 O7 2.201(7) 3_775 ?
O1 C8 1.247(11) . ?
O2 C8 1.275(11) . ?
C2 C1 1.486(12) . ?
C2 C7 1.392(12) . ?
C2 C3 1.397(13) . ?
C1 O3 1.262(11) . ?
C1 O4 1.273(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(14) . ?
C4 N1 1.380(13) . ?
C4 C5 1.401(14) . ?
N1 H1 0.8600 . ?
N1 C23 1.408(14) . ?
C6 C8 1.497(12) . ?
C6 C5 1.376(14) . ?
O5 C29 1.252(11) . ?
O9 C9 1.259(10) . ?
O12 C15 1.262(11) . ?
O11 C15 1.265(10) . ?
O10 C9 1.245(11) . ?
C29 O6 1.246(11) . ?
C29 C30 1.497(12) . ?
O8 C36 1.253(11) . ?
C15 C14 1.501(11) . ?
C5 H5 0.9300 . ?
C9 C10 1.502(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.386(15) . ?
C25 C26 1.385(15) . ?
C24 C23 1.516(14) . ?
C24 C28 1.372(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C14 C16 1.380(11) . ?
C14 C13 1.398(12) . ?
C10 C16 1.393(11) . ?
C10 C11 1.387(13) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.402(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(12) . ?
N2 H2 0.8600 . ?
N2 C12 1.367(11) . ?
N2 C17 1.439(12) . ?
C36 C34 1.521(11) . ?
C36 O7 1.252(11) . ?
C30 C35 1.398(12) . ?
C30 C31 1.396(13) . ?
C35 H35 0.9300 . ?
C35 C34 1.370(12) . ?
N3 C26 1.344(16) . ?
N3 C27 1.321(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(12) . ?
C32 N4 1.363(12) . ?
C32 C33 1.396(12) . ?
C26 H26 0.9300 . ?
N4 H4 0.8600 . ?
N4 C37 1.410(13) . ?
C28 H28 0.9300 . ?
C28 C27 1.384(15) . ?
C38 C37 1.480(15) . ?
C38 C42 1.375(18) . ?
C38 C39 1.362(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C27 H27 0.9300 . ?
C34 C33 1.391(13) . ?
C18 C22 1.391(16) . ?
C18 C17 1.505(15) . ?
C18 C19 1.362(15) . ?
C22 H22 0.9300 . ?
C22 C21 1.401(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C42 1.368(18) . ?
C41 N6 1.297(19) . ?
C42 H42 0.9300 . ?
N5 C21 1.338(15) . ?
N5 C20 1.330(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(17) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
N6 C40 1.302(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.398(19) . ?
C40 H40 0.9300 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 C8 27.0(2) . . ?
O1 Yb1 C15 97.5(2) . 4_564 ?
O1 Yb1 C9 92.5(2) . . ?
O2 Yb1 O1 54.5(2) . . ?
O2 Yb1 C8 27.5(2) . . ?
O2 Yb1 C15 103.6(2) . 4_564 ?
O2 Yb1 C9 77.9(2) . . ?
C8 Yb1 C15 101.5(2) . 4_564 ?
C8 Yb1 C9 85.1(2) . . ?
O9 Yb1 O1 85.6(2) . . ?
O9 Yb1 O2 87.3(2) . . ?
O9 Yb1 C8 86.4(2) . . ?
O9 Yb1 C15 168.4(2) . 4_564 ?
O9 Yb1 C9 17.9(2) . . ?
O9 Yb1 O13 94.2(2) . . ?
O12 Yb1 O1 134.0(2) 3_664 . ?
O12 Yb1 O2 79.8(2) 3_664 . ?
O12 Yb1 C8 107.1(2) 3_664 . ?
O12 Yb1 O9 97.9(2) 3_664 . ?
O12 Yb1 O11 86.1(2) 3_664 4_564 ?
O12 Yb1 O10 77.8(2) 3_664 2_654 ?
O12 Yb1 C15 87.9(2) 3_664 4_564 ?
O12 Yb1 C9 81.3(2) 3_664 . ?
O12 Yb1 O13 152.5(2) 3_664 . ?
O11 Yb1 O1 85.4(2) 4_564 . ?
O11 Yb1 O2 84.9(2) 4_564 . ?
O11 Yb1 C8 84.1(2) 4_564 . ?
O11 Yb1 O9 170.5(2) 4_564 . ?
O11 Yb1 C15 18.8(2) 4_564 4_564 ?
O11 Yb1 C9 160.2(2) 4_564 . ?
O11 Yb1 O13 86.0(2) 4_564 . ?
O10 Yb1 O1 148.0(2) 2_654 . ?
O10 Yb1 O2 155.3(2) 2_654 . ?
O10 Yb1 C8 171.3(2) 2_654 . ?
O10 Yb1 O9 85.8(2) 2_654 . ?
O10 Yb1 O11 103.5(2) 2_654 4_564 ?
O10 Yb1 C15 85.7(2) 2_654 4_564 ?
O10 Yb1 C9 88.6(2) 2_654 . ?
O10 Yb1 O13 78.6(2) 2_654 . ?
C15 Yb1 C9 168.6(2) 4_564 . ?
O13 Yb1 O1 71.4(2) . . ?
O13 Yb1 O2 125.6(2) . . ?
O13 Yb1 C8 98.2(2) . . ?
O13 Yb1 C15 76.5(2) . 4_564 ?
O13 Yb1 C9 112.0(2) . . ?
C1 Yb2 C29 91.8(2) . . ?
C1 Yb2 C36 92.8(2) . 2_755 ?
O3 Yb2 C1 28.0(2) . . ?
O3 Yb2 O4 55.4(2) . . ?
O3 Yb2 C29 97.7(2) . . ?
O3 Yb2 C36 91.8(2) . 2_755 ?
O4 Yb2 C1 28.2(2) . . ?
O4 Yb2 C29 94.1(2) . . ?
O4 Yb2 C36 84.5(2) . 2_755 ?
O5 Yb2 C1 75.5(2) . . ?
O5 Yb2 O3 85.5(2) . . ?
O5 Yb2 O4 77.4(2) . . ?
O5 Yb2 C29 17.0(2) . . ?
O5 Yb2 O8 170.5(2) . 2_755 ?
O5 Yb2 C36 159.7(2) . 2_755 ?
O5 Yb2 O14 83.5(2) . . ?
O6 Yb2 C1 107.2(3) 4_575 . ?
O6 Yb2 O3 134.8(2) 4_575 . ?
O6 Yb2 O4 79.4(2) 4_575 . ?
O6 Yb2 O5 84.9(2) 4_575 . ?
O6 Yb2 C29 84.6(2) 4_575 . ?
O6 Yb2 O8 98.7(2) 4_575 2_755 ?
O6 Yb2 C36 82.8(2) 4_575 2_755 ?
O6 Yb2 O14 149.1(2) 4_575 . ?
O8 Yb2 C1 95.0(3) 2_755 . ?
O8 Yb2 O3 85.8(2) 2_755 . ?
O8 Yb2 O4 94.6(2) 2_755 . ?
O8 Yb2 C29 171.1(2) 2_755 . ?
O8 Yb2 C36 17.6(2) 2_755 2_755 ?
O8 Yb2 O14 97.3(2) 2_755 . ?
C36 Yb2 C29 167.4(2) 2_755 . ?
O14 Yb2 C1 97.4(3) . . ?
O14 Yb2 O3 72.5(2) . . ?
O14 Yb2 O4 125.3(2) . . ?
O14 Yb2 C29 76.1(2) . . ?
O14 Yb2 C36 114.9(2) . 2_755 ?
O7 Yb2 C1 173.2(2) 3_775 . ?
O7 Yb2 O3 147.1(3) 3_775 . ?
O7 Yb2 O4 157.4(2) 3_775 . ?
O7 Yb2 O5 101.0(2) 3_775 . ?
O7 Yb2 C29 84.3(2) 3_775 . ?
O7 Yb2 O6 78.0(3) 3_775 4_575 ?
O7 Yb2 O8 88.3(3) 3_775 2_755 ?
O7 Yb2 C36 92.2(2) 3_775 2_755 ?
O7 Yb2 O14 76.3(2) 3_775 . ?
C8 O1 Yb1 90.3(5) . . ?
C8 O2 Yb1 95.9(5) . . ?
C7 C2 C1 119.2(8) . . ?
C7 C2 C3 119.4(8) . . ?
C3 C2 C1 121.2(8) . . ?
C2 C1 Yb2 159.4(6) . . ?
O3 C1 Yb2 60.6(4) . . ?
O3 C1 C2 119.1(7) . . ?
O3 C1 O4 120.0(8) . . ?
O4 C1 Yb2 62.0(4) . . ?
O4 C1 C2 120.8(8) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(8) . . ?
C6 C7 H7 119.6 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 N1 123.7(9) . . ?
C3 C4 C5 120.3(9) . . ?
N1 C4 C5 116.1(9) . . ?
C4 N1 H1 120.2 . . ?
C4 N1 C23 119.5(9) . . ?
C23 N1 H1 120.2 . . ?
C7 C6 C8 118.6(8) . . ?
C5 C6 C7 119.4(8) . . ?
C5 C6 C8 122.0(8) . . ?
O1 C8 Yb1 62.7(5) . . ?
O1 C8 O2 119.3(8) . . ?
O1 C8 C6 122.1(8) . . ?
O2 C8 Yb1 56.6(4) . . ?
O2 C8 C6 118.6(8) . . ?
C6 C8 Yb1 174.7(6) . . ?
C1 O3 Yb2 91.4(5) . . ?
C1 O4 Yb2 89.8(5) . . ?
C29 O5 Yb2 131.4(6) . . ?
C9 O9 Yb1 128.7(5) . . ?
C15 O12 Yb1 173.4(6) . 3_665 ?
C15 O11 Yb1 126.4(5) . 2_655 ?
C9 O10 Yb1 163.2(6) . 4_565 ?
O5 C29 Yb2 31.6(4) . . ?
O5 C29 C30 117.4(8) . . ?
O6 C29 Yb2 92.4(5) . . ?
O6 C29 O5 124.0(8) . . ?
O6 C29 C30 118.5(7) . . ?
C30 C29 Yb2 148.7(6) . . ?
C29 O6 Yb2 179.5(6) . 2_754 ?
C36 O8 Yb2 129.6(6) . 4_574 ?
O12 C15 Yb1 88.2(5) . 2_655 ?
O12 C15 O11 123.0(8) . . ?
O12 C15 C14 119.1(7) . . ?
O11 C15 Yb1 34.8(4) . 2_655 ?
O11 C15 C14 117.9(7) . . ?
C14 C15 Yb1 152.7(6) . 2_655 ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(9) . . ?
C6 C5 H5 119.9 . . ?
O9 C9 Yb1 33.4(4) . . ?
O9 C9 C10 117.5(8) . . ?
O10 C9 Yb1 90.8(5) . . ?
O10 C9 O9 123.8(8) . . ?
O10 C9 C10 118.7(7) . . ?
C10 C9 Yb1 150.3(6) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C26 C25 C24 119.3(10) . . ?
C25 C24 C23 122.3(9) . . ?
C28 C24 C25 118.2(10) . . ?
C28 C24 C23 119.4(9) . . ?
N1 C23 C24 115.2(9) . . ?
N1 C23 H23A 108.5 . . ?
N1 C23 H23B 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C16 C14 C15 119.9(8) . . ?
C16 C14 C13 120.8(8) . . ?
C13 C14 C15 119.3(7) . . ?
C16 C10 C9 119.1(8) . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 C16 120.3(8) . . ?
C14 C16 C10 119.5(8) . . ?
C14 C16 H16 120.2 . . ?
C10 C16 H16 120.2 . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.8(8) . . ?
C12 C13 H13 120.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(8) . . ?
C12 C11 H11 120.0 . . ?
C12 N2 H2 120.2 . . ?
C12 N2 C17 119.6(7) . . ?
C17 N2 H2 120.2 . . ?
O8 C36 Yb2 32.8(4) . 4_574 ?
O8 C36 C34 117.8(8) . . ?
C34 C36 Yb2 150.2(6) . 4_574 ?
O7 C36 Yb2 91.3(5) . 4_574 ?
O7 C36 O8 124.0(8) . . ?
O7 C36 C34 118.2(7) . . ?
C35 C30 C29 121.1(8) . . ?
C31 C30 C29 119.3(8) . . ?
C31 C30 C35 119.6(8) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.2(8) . . ?
C34 C35 H35 119.9 . . ?
C27 N3 C26 116.9(9) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(8) . . ?
C32 C31 H31 120.5 . . ?
C11 C12 C13 120.4(8) . . ?
N2 C12 C13 124.1(8) . . ?
N2 C12 C11 115.5(7) . . ?
C31 C32 C33 121.6(8) . . ?
N4 C32 C31 115.0(8) . . ?
N4 C32 C33 123.4(8) . . ?
C25 C26 H26 118.7 . . ?
N3 C26 C25 122.6(11) . . ?
N3 C26 H26 118.7 . . ?
C32 N4 H4 120.3 . . ?
C32 N4 C37 119.4(8) . . ?
C37 N4 H4 120.3 . . ?
C24 C28 H28 120.7 . . ?
C24 C28 C27 118.6(11) . . ?
C27 C28 H28 120.7 . . ?
C42 C38 C37 121.6(11) . . ?
C39 C38 C37 121.6(11) . . ?
C39 C38 C42 116.8(11) . . ?
N4 C37 C38 109.0(9) . . ?
N4 C37 H37A 109.9 . . ?
N4 C37 H37B 109.9 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
N3 C27 C28 124.4(11) . . ?
N3 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
C35 C34 C36 118.5(8) . . ?
C35 C34 C33 121.5(8) . . ?
C33 C34 C36 120.0(8) . . ?
C22 C18 C17 121.8(10) . . ?
C19 C18 C22 117.9(11) . . ?
C19 C18 C17 120.3(10) . . ?
C18 C22 H22 120.3 . . ?
C18 C22 C21 119.3(11) . . ?
C21 C22 H22 120.3 . . ?
N2 C17 C18 112.5(9) . . ?
N2 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C42 C41 H41 117.5 . . ?
N6 C41 H41 117.5 . . ?
N6 C41 C42 125.1(14) . . ?
C38 C42 H42 120.4 . . ?
C41 C42 C38 119.2(13) . . ?
C41 C42 H42 120.4 . . ?
C20 N5 C21 116.0(11) . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(11) . . ?
C20 C19 H19 120.6 . . ?
C22 C21 H21 118.5 . . ?
N5 C21 C22 122.9(12) . . ?
N5 C21 H21 118.5 . . ?
N5 C20 C19 125.1(10) . . ?
N5 C20 H20 117.5 . . ?
C19 C20 H20 117.5 . . ?
C41 N6 C40 116.1(12) . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.9(13) . . ?
C40 C39 H39 120.6 . . ?
N6 C40 C39 124.0(14) . . ?
N6 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
C32 C33 H33 121.0 . . ?
C34 C33 C32 117.9(8) . . ?
C34 C33 H33 121.0 . . ?
C36 O7 Yb2 163.6(7) . 3_774 ?

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 O1 C8 O2 -1.5(8) . . . . ?
Yb1 O1 C8 C6 177.5(7) . . . . ?
Yb1 O2 C8 O1 1.6(9) . . . . ?
Yb1 O2 C8 C6 -177.4(6) . . . . ?
Yb1 O9 C9 O10 10.1(13) . . . . ?
Yb1 O9 C9 C10 -171.7(6) . . . . ?
Yb1 O11 C15 O12 -1.8(13) 2_655 . . . ?
Yb1 O11 C15 C14 177.3(6) 2_655 . . . ?
Yb1 O10 C9 Yb1 -97.8(18) 4_565 . . . ?
Yb1 O10 C9 O9 -103.3(19) 4_565 . . . ?
Yb1 O10 C9 C10 78(2) 4_565 . . . ?
Yb1 C15 C14 C16 162.5(9) 2_655 . . . ?
Yb1 C15 C14 C13 -18.1(18) 2_655 . . . ?
Yb1 C9 C10 C16 153.2(9) . . . . ?
Yb1 C9 C10 C11 -25.2(17) . . . . ?
Yb2 O5 C29 O6 2.1(14) . . . . ?
Yb2 O5 C29 C30 -173.5(6) . . . . ?
Yb2 C29 C30 C35 160.3(8) . . . . ?
Yb2 C29 C30 C31 -19.3(17) . . . . ?
Yb2 O8 C36 C34 -173.2(6) 4_574 . . . ?
Yb2 O8 C36 O7 5.3(14) 4_574 . . . ?
Yb2 C36 C34 C35 143.5(10) 4_574 . . . ?
Yb2 C36 C34 C33 -36.0(17) 4_574 . . . ?
Yb2 C36 O7 Yb2 -104(2) 4_574 . . 3_774 ?
C2 C1 O3 Yb2 156.3(7) . . . . ?
C2 C1 O4 Yb2 -156.5(7) . . . . ?
C2 C7 C6 C8 176.4(8) . . . . ?
C2 C7 C6 C5 -0.5(13) . . . . ?
C2 C3 C4 N1 176.2(9) . . . . ?
C2 C3 C4 C5 -3.0(15) . . . . ?
C1 C2 C7 C6 -174.9(8) . . . . ?
C1 C2 C3 C4 176.6(9) . . . . ?
C7 C2 C1 Yb2 94.7(18) . . . . ?
C7 C2 C1 O3 11.4(12) . . . . ?
C7 C2 C1 O4 -173.7(8) . . . . ?
C7 C2 C3 C4 1.2(14) . . . . ?
C7 C6 C8 O1 -177.4(8) . . . . ?
C7 C6 C8 O2 1.6(12) . . . . ?
C7 C6 C5 C4 -1.3(14) . . . . ?
C3 C2 C1 Yb2 -80.7(19) . . . . ?
C3 C2 C1 O3 -164.0(8) . . . . ?
C3 C2 C1 O4 10.9(13) . . . . ?
C3 C2 C7 C6 0.6(13) . . . . ?
C3 C4 N1 C23 25.3(15) . . . . ?
C3 C4 C5 C6 3.1(15) . . . . ?
C4 N1 C23 C24 -88.0(12) . . . . ?
N1 C4 C5 C6 -176.1(9) . . . . ?
C8 C6 C5 C4 -178.1(9) . . . . ?
O3 C1 O4 Yb2 18.4(8) . . . . ?
O4 C1 O3 Yb2 -18.7(8) . . . . ?
O5 C29 C30 C35 166.8(8) . . . . ?
O5 C29 C30 C31 -12.8(13) . . . . ?
O9 C9 C10 C16 162.4(8) . . . . ?
O9 C9 C10 C11 -16.0(13) . . . . ?
O12 C15 C14 C16 -21.7(13) . . . . ?
O12 C15 C14 C13 157.7(9) . . . . ?
O11 C15 C14 C16 159.1(8) . . . . ?
O11 C15 C14 C13 -21.4(13) . . . . ?
O10 C9 C10 C16 -19.3(12) . . . . ?
O10 C9 C10 C11 162.3(9) . . . . ?
C29 C30 C35 C34 178.3(8) . . . . ?
C29 C30 C31 C32 -179.6(9) . . . . ?
O6 C29 C30 C35 -9.1(13) . . . . ?
O6 C29 C30 C31 171.3(9) . . . . ?
O8 C36 C34 C35 150.9(9) . . . . ?
O8 C36 C34 C33 -28.6(14) . . . . ?
O8 C36 O7 Yb2 -107(2) . . . 3_774 ?
C15 C14 C16 C10 178.7(8) . . . . ?
C15 C14 C13 C12 -176.5(8) . . . . ?
C5 C4 N1 C23 -155.5(9) . . . . ?
C5 C6 C8 O1 -0.5(13) . . . . ?
C5 C6 C8 O2 178.5(8) . . . . ?
C9 C10 C16 C14 179.7(8) . . . . ?
C9 C10 C11 C12 -179.3(9) . . . . ?
C25 C24 C23 N1 9.0(16) . . . . ?
C25 C24 C28 C27 -0.8(17) . . . . ?
C24 C25 C26 N3 -2.9(19) . . . . ?
C24 C28 C27 N3 1.1(18) . . . . ?
C23 C24 C28 C27 -178.7(10) . . . . ?
C14 C13 C12 C11 -2.6(14) . . . . ?
C14 C13 C12 N2 177.7(9) . . . . ?
C10 C11 C12 C13 0.0(15) . . . . ?
C10 C11 C12 N2 179.7(9) . . . . ?
C16 C14 C13 C12 3.0(14) . . . . ?
C16 C10 C11 C12 2.3(14) . . . . ?
C13 C14 C16 C10 -0.7(14) . . . . ?
C11 C10 C16 C14 -1.9(13) . . . . ?
C36 C34 C33 C32 -177.7(9) . . . . ?
C30 C35 C34 C36 -179.2(8) . . . . ?
C30 C35 C34 C33 0.3(15) . . . . ?
C30 C31 C32 N4 -178.6(9) . . . . ?
C30 C31 C32 C33 2.3(15) . . . . ?
C35 C30 C31 C32 0.8(14) . . . . ?
C35 C34 C33 C32 2.7(15) . . . . ?
C31 C30 C35 C34 -2.1(14) . . . . ?
C31 C32 N4 C37 166.4(10) . . . . ?
C31 C32 C33 C34 -4.1(15) . . . . ?
C12 N2 C17 C18 74.1(12) . . . . ?
C32 N4 C37 C38 -168.2(10) . . . . ?
C26 C25 C24 C23 179.5(11) . . . . ?
C26 C25 C24 C28 1.7(17) . . . . ?
C26 N3 C27 C28 -2.1(18) . . . . ?
N4 C32 C33 C34 177.0(10) . . . . ?
C28 C24 C23 N1 -173.2(10) . . . . ?
C38 C39 C40 N6 3(2) . . . . ?
C37 C38 C42 C41 177.5(11) . . . . ?
C37 C38 C39 C40 -179.4(11) . . . . ?
C27 N3 C26 C25 3.0(18) . . . . ?
C34 C36 O7 Yb2 72(2) . . . 3_774 ?
C18 C22 C21 N5 -1.1(18) . . . . ?
C18 C19 C20 N5 1.3(18) . . . . ?
C22 C18 C17 N2 52.0(13) . . . . ?
C22 C18 C19 C20 -0.2(15) . . . . ?
C17 N2 C12 C13 3.4(15) . . . . ?
C17 N2 C12 C11 -176.3(9) . . . . ?
C17 C18 C22 C21 177.5(10) . . . . ?
C17 C18 C19 C20 -177.6(10) . . . . ?
C41 N6 C40 C39 -2(2) . . . . ?
C42 C38 C37 N4 130.3(12) . . . . ?
C42 C38 C39 C40 -1.7(18) . . . . ?
C42 C41 N6 C40 0(2) . . . . ?
C19 C18 C22 C21 0.2(16) . . . . ?
C19 C18 C17 N2 -130.7(10) . . . . ?
C21 N5 C20 C19 -2.1(18) . . . . ?
C20 N5 C21 C22 1.9(18) . . . . ?
N6 C41 C42 C38 1(2) . . . . ?
C39 C38 C37 N4 -52.0(15) . . . . ?
C39 C38 C42 C41 -0.2(18) . . . . ?
C33 C32 N4 C37 -14.5(16) . . . . ?
O7 C36 C34 C35 -27.7(13) . . . . ?
O7 C36 C34 C33 152.7(9) . . . . ?

_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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1590442'
_audit_update_record             
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Er2 N6 O14, 4(O)'
_chemical_formula_sum            'C42 H42 Er2 N6 O18'
_chemical_formula_weight         1255.35
_chemical_absolute_configuration ?
_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'

_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   17.589(7)
_cell_length_b                   17.589(7)
_cell_length_c                   14.561(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4505(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13538
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.784
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46467
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.2608
	          2theta: 29.8078
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.2608
	          2theta: 29.8078
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.2608
	          2theta: 29.8078
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.046627
_diffrn_orient_matrix_UB_12      -0.020282
_diffrn_orient_matrix_UB_13      -0.025435
_diffrn_orient_matrix_UB_21      0.021055
_diffrn_orient_matrix_UB_22      -0.015070
_diffrn_orient_matrix_UB_23      0.050615
_diffrn_orient_matrix_UB_31      -0.029955
_diffrn_orient_matrix_UB_32      -0.061520
_diffrn_orient_matrix_UB_33      -0.005856
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9808
_reflns_number_total             10344
_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.
 In this heavy-atom structure as it was not possible to see clear electron-density peaks in difference maps which would correspond with acceptable locations for the various H atoms bonded to water oxygen atoms, the refinements were completed with no allowance for these water H atoms in the models. So these hydrogen atoms on the coordinated and lattice water molecules were added, but the number of hydrogen atoms have been added to in the formula, formula weight etc., values in the CIFs and crystal data tables. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 4324 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10344
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.059
_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)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C9(H9A,H9B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C31(H31), C36(H36), C3(H3), C34(H34), C22(H22), C7(H7), N2(H2),
 C20(H20), C5(H5), C42(H42), C41(H41), C40(H40), C39(H39), C11(H11), C13(H13),
 C12(H12), C14(H14), C28(H28), C25(H25), N6(H6), C27(H27), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.46783(2) 1.62133(2) 0.10059(2) 0.01721(8) Uani 1 1 d . . . . .
Er2 Er 0.90583(2) 1.91218(2) 0.24032(2) 0.02056(9) Uani 1 1 d . . . . .
O9 O 0.8648(3) 1.9554(4) 0.1023(4) 0.0321(13) Uani 1 1 d . . . . .
O1 O 0.4077(4) 1.5095(3) 0.0800(4) 0.0301(14) Uani 1 1 d . . . . .
O2 O 0.3771(3) 1.4110(3) -0.0083(4) 0.0280(12) Uani 1 1 d . . . . .
O3 O 0.5378(3) 1.4380(3) 0.3816(4) 0.0286(13) Uani 1 1 d . . . . .
O5 O 0.4579(3) 1.7606(3) 0.1128(4) 0.0282(13) Uani 1 1 d . . . . .
O11 O 0.9673(3) 2.0945(4) -0.2828(4) 0.0357(15) Uani 1 1 d . . . . .
O10 O 0.9669(3) 1.9403(3) 0.0146(4) 0.0304(14) Uani 1 1 d . . . . .
O6 O 0.5605(3) 1.7033(3) 0.1618(4) 0.0276(13) Uani 1 1 d . . . . .
O8 O 0.7844(3) 1.9677(3) 0.2777(4) 0.0310(14) Uani 1 1 d . . . . .
O7 O 0.7886(3) 1.8455(3) 0.2470(4) 0.0311(13) Uani 1 1 d . . . . .
O12 O 0.8639(4) 2.0717(4) -0.3659(4) 0.0345(15) Uani 1 1 d . . . . .
O4 O 0.4716(3) 1.3550(3) 0.4644(4) 0.0286(13) Uani 1 1 d . . . . .
O14 O 0.9216(4) 1.7975(4) 0.1605(5) 0.0405(16) Uani 1 1 d . . . . .
O13 O 0.3592(3) 1.6607(3) 0.0263(4) 0.0279(13) Uani 1 1 d . . . . .
C15 C 0.7507(5) 1.9072(5) 0.2518(6) 0.0254(17) Uani 1 1 d . . . . .
C19 C 0.5234(4) 1.7643(5) 0.1459(5) 0.0234(17) Uani 1 1 d . . . . .
C1 C 0.8991(5) 1.9621(5) 0.0264(6) 0.0223(16) Uani 1 1 d . . . . .
C8 C 0.8990(5) 2.0742(5) -0.2899(6) 0.0233(17) Uani 1 1 d . . . . .
C17 C 0.6329(5) 1.8393(5) 0.2040(5) 0.0240(17) Uani 1 1 d . . . . .
H17 H 0.657094 1.793578 0.217538 0.029 Uiso 1 1 calc R . . . .
C18 C 0.5603(5) 1.8397(5) 0.1678(6) 0.0253(17) Uani 1 1 d . . . . .
C2 C 0.8577(4) 1.9987(5) -0.0512(5) 0.0210(16) Uani 1 1 d . . . . .
C29 C 0.3956(4) 1.4401(5) 0.0683(5) 0.0206(16) Uani 1 1 d . . . . .
C32 C 0.4448(4) 1.3625(4) 0.3046(5) 0.0193(15) Uani 1 1 d . . . . .
C31 C 0.4398(4) 1.4112(4) 0.2288(5) 0.0205(15) Uani 1 1 d . . . . .
H31 H 0.461695 1.459320 0.230679 0.025 Uiso 1 1 calc R . . . .
C30 C 0.4016(4) 1.3866(5) 0.1509(5) 0.0206(16) Uani 1 1 d . . . . .
C36 C 0.3698(5) 1.3151(5) 0.1462(6) 0.0286(18) Uani 1 1 d . . . . .
H36 H 0.346289 1.299148 0.092394 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7802(5) 2.0137(5) -0.0438(6) 0.0262(18) Uani 1 1 d . . . . .
H3 H 0.754925 2.001673 0.010344 0.031 Uiso 1 1 calc R . . . .
C4 C 0.7398(5) 2.0463(5) -0.1162(6) 0.0296(19) Uani 1 1 d . . . . .
C34 C 0.4097(5) 1.2908(5) 0.3022(5) 0.0265(18) Uani 1 1 d . . . . .
H34 H 0.411038 1.259677 0.353730 0.032 Uiso 1 1 calc R . . . .
N1 N 0.6619(4) 2.0612(6) -0.1031(6) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.636980 2.019106 -0.102044 0.056 Uiso 1 1 d R . . . .
C35 C 0.3728(5) 1.2661(5) 0.2225(6) 0.0305(19) Uani 1 1 d . . . . .
C22 C 0.6323(5) 1.9775(5) 0.2027(6) 0.0299(19) Uani 1 1 d . . . . .
H22 H 0.656474 2.023363 0.214917 0.036 Uiso 1 1 calc R . . . .
C7 C 0.8965(5) 2.0197(5) -0.1309(5) 0.0234(16) Uani 1 1 d . . . . .
H7 H 0.948719 2.012031 -0.135142 0.028 Uiso 1 1 calc R . . . .
C16 C 0.6698(5) 1.9089(5) 0.2199(6) 0.0259(17) Uani 1 1 d . . . . .
C6 C 0.8567(5) 2.0526(5) -0.2048(5) 0.0234(16) Uani 1 1 d . . . . .
C21 C 0.5581(5) 1.9772(5) 0.1670(7) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.4880(5) 1.3869(4) 0.3894(5) 0.0220(16) Uani 1 1 d . . . . .
N2 N 0.3410(6) 1.1938(5) 0.2161(5) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.324534 1.178836 0.163533 0.062 Uiso 1 1 calc R . . . .
C20 C 0.5228(5) 1.9071(5) 0.1492(6) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.473935 1.905952 0.124805 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7786(5) 2.0646(5) -0.1976(6) 0.0278(18) Uani 1 1 d . . . . .
H5 H 0.751977 2.084908 -0.246998 0.033 Uiso 1 1 calc R . . . .
N3 N 0.1704(5) 1.2087(6) 0.5034(7) 0.056(2) Uani 1 1 d . . . . .
C42 C 0.2979(7) 1.1740(7) 0.4581(7) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.347845 1.164365 0.475409 0.060 Uiso 1 1 calc R . . . .
C41 C 0.2428(7) 1.1944(7) 0.5243(8) 0.056(3) Uani 1 1 d . . . . .
H41 H 0.257744 1.197934 0.585371 0.067 Uiso 1 1 calc R . . . .
C38 C 0.2760(7) 1.1687(5) 0.3663(7) 0.045(2) Uani 1 1 d . . . . .
C40 C 0.1497(8) 1.2031(8) 0.4153(9) 0.065(4) Uani 1 1 d . . . . .
H40 H 0.099311 1.212802 0.399833 0.078 Uiso 1 1 calc R . . . .
C37 C 0.3343(6) 1.1428(6) 0.2928(7) 0.044(3) Uani 1 1 d . . . . .
H37A H 0.383739 1.137628 0.321634 0.053 Uiso 1 1 calc R . . . .
H37B H 0.319473 1.093087 0.270212 0.053 Uiso 1 1 calc R . . . .
C39 C 0.2011(7) 1.1829(7) 0.3448(8) 0.053(3) Uani 1 1 d . . . . .
H39 H 0.184434 1.179249 0.284289 0.063 Uiso 1 1 calc R . . . .
C10 C 0.5461(6) 2.1344(6) -0.1224(7) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.4028(6) 2.1718(7) -0.0536(7) 0.062(3) Uani 1 1 d . . . . .
C11 C 0.4939(6) 2.0783(7) -0.1006(8) 0.050(3) Uani 1 1 d . . . . .
H11 H 0.506251 2.027212 -0.107934 0.060 Uiso 1 1 calc R . . . .
C13 C 0.4542(8) 2.2237(7) -0.0736(8) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.441225 2.274454 -0.064589 0.071 Uiso 1 1 calc R . . . .
C9 C 0.6231(6) 2.1135(8) -0.1624(8) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.616156 2.090502 -0.222433 0.073 Uiso 1 1 calc R . . . .
H9B H 0.653488 2.159022 -0.169984 0.073 Uiso 1 1 calc R . . . .
C12 C 0.4228(7) 2.0992(8) -0.0675(8) 0.058(3) Uani 1 1 d . . . . .
H12 H 0.387655 2.061242 -0.054563 0.070 Uiso 1 1 calc R . . . .
C14 C 0.5235(7) 2.2085(7) -0.1058(9) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.557059 2.248219 -0.117293 0.067 Uiso 1 1 calc R . . . .
C24 C 0.5717(6) 2.1619(5) 0.2260(7) 0.038(2) Uani 1 1 d . . . . .
N5 N 0.6125(6) 2.2461(6) 0.3825(7) 0.055(3) Uani 1 1 d . . . . .
C28 C 0.6015(6) 2.2339(6) 0.2187(8) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.607460 2.256000 0.161140 0.059 Uiso 1 1 calc R . . . .
C25 C 0.5612(7) 2.1333(6) 0.3140(8) 0.052(3) Uani 1 1 d . . . . .
H25 H 0.540016 2.085396 0.322376 0.063 Uiso 1 1 calc R . . . .
N6 N 0.5152(6) 2.0430(5) 0.1548(7) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.466364 2.039929 0.156096 0.060 Uiso 1 1 calc R . . . .
C23 C 0.5506(8) 2.1168(6) 0.1399(8) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.516307 2.147586 0.103294 0.069 Uiso 1 1 calc R . . . .
H23B H 0.596448 2.109194 0.104024 0.069 Uiso 1 1 calc R . . . .
C27 C 0.6227(7) 2.2741(7) 0.2972(9) 0.054(3) Uani 1 1 d . . . . .
H27 H 0.644745 2.321818 0.290427 0.064 Uiso 1 1 calc R . . . .
C26 C 0.5828(8) 2.1770(7) 0.3900(8) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.575934 2.156714 0.448395 0.074 Uiso 1 1 calc R . . . .
O16 O 0.2960(6) 1.8206(6) 0.1096(8) 0.088(3) Uani 1 1 d . . . . .
O17 O 0.3522(6) 1.9799(7) 0.0994(11) 0.110(4) Uani 1 1 d . . . . .
O18 O 0.2312(6) 2.0798(7) 0.1160(9) 0.101(4) Uani 1 1 d . . . . .
O15 O 0.7475(5) 1.8019(7) 0.5011(9) 0.098(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.254(6) . ?
Er1 O2 2.285(6) 4_475 ?
Er1 O3 2.261(6) 2_764 ?
Er1 O5 2.462(5) . ?
Er1 O6 2.351(6) . ?
Er1 O4 2.289(5) 3_684 ?
Er1 O13 2.303(6) . ?
Er1 C19 2.777(8) . ?
Er2 O9 2.267(6) . ?
Er2 O11 2.259(6) 3_795 ?
Er2 O10 2.240(6) 4_485 ?
Er2 O8 2.410(6) . ?
Er2 O7 2.374(6) . ?
Er2 O12 2.294(6) 2_865 ?
Er2 O14 2.344(6) . ?
Er2 C15 2.735(8) . ?
O9 C1 1.264(10) . ?
O1 C29 1.251(10) . ?
O2 C29 1.270(9) . ?
O3 C33 1.258(10) . ?
O5 C19 1.249(9) . ?
O11 C8 1.258(10) . ?
O10 C1 1.264(10) . ?
O6 C19 1.277(10) . ?
O8 C15 1.275(10) . ?
O7 C15 1.277(10) . ?
O12 C8 1.268(10) . ?
O4 C33 1.262(9) . ?
C15 C16 1.497(11) . ?
C19 C18 1.510(11) . ?
C1 C2 1.491(11) . ?
C8 C6 1.493(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(11) . ?
C17 C16 1.404(11) . ?
C18 C20 1.383(12) . ?
C2 C3 1.392(11) . ?
C2 C7 1.396(10) . ?
C29 C30 1.530(10) . ?
C32 C31 1.401(10) . ?
C32 C34 1.403(11) . ?
C32 C33 1.512(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.388(10) . ?
C30 C36 1.378(12) . ?
C36 H36 0.9300 . ?
C36 C35 1.406(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(11) . ?
C4 N1 1.408(11) . ?
C4 C5 1.405(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.399(11) . ?
N1 H1 0.8601 . ?
N1 C9 1.435(13) . ?
C35 N2 1.393(11) . ?
C22 H22 0.9300 . ?
C22 C16 1.398(12) . ?
C22 C21 1.404(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.408(11) . ?
C6 C5 1.394(11) . ?
C21 C20 1.406(12) . ?
C21 N6 1.393(12) . ?
N2 H2 0.8600 . ?
N2 C37 1.437(12) . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
N3 C41 1.333(15) . ?
N3 C40 1.336(15) . ?
C42 H42 0.9300 . ?
C42 C41 1.413(16) . ?
C42 C38 1.393(15) . ?
C41 H41 0.9300 . ?
C38 C37 1.551(15) . ?
C38 C39 1.378(16) . ?
C40 H40 0.9300 . ?
C40 C39 1.414(18) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C39 H39 0.9300 . ?
C10 C11 1.385(15) . ?
C10 C9 1.518(14) . ?
C10 C14 1.385(15) . ?
N4 C13 1.317(16) . ?
N4 C12 1.340(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.333(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C24 C28 1.375(14) . ?
C24 C25 1.388(15) . ?
C24 C23 1.529(14) . ?
N5 C27 1.348(15) . ?
N5 C26 1.328(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.394(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(15) . ?
N6 H6 0.8600 . ?
N6 C23 1.457(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 85.7(2) . 4_475 ?
O1 Er1 O3 78.7(2) . 2_764 ?
O1 Er1 O5 147.7(2) . . ?
O1 Er1 O6 155.6(2) . . ?
O1 Er1 O4 105.2(2) . 3_684 ?
O1 Er1 O13 79.1(2) . . ?
O1 Er1 C19 170.8(2) . . ?
O2 Er1 O5 83.8(2) 4_475 . ?
O2 Er1 O6 87.4(2) 4_475 . ?
O2 Er1 O4 168.6(2) 4_475 3_684 ?
O2 Er1 O13 93.2(2) 4_475 . ?
O2 Er1 C19 86.0(2) 4_475 . ?
O3 Er1 O2 98.6(2) 2_764 4_475 ?
O3 Er1 O5 133.2(2) 2_764 . ?
O3 Er1 O6 79.3(2) 2_764 . ?
O3 Er1 O4 87.2(2) 2_764 3_684 ?
O3 Er1 O13 153.9(2) 2_764 . ?
O3 Er1 C19 106.5(2) 2_764 . ?
O5 Er1 C19 26.7(2) . . ?
O6 Er1 O5 53.96(18) . . ?
O6 Er1 C19 27.3(2) . . ?
O4 Er1 O5 85.1(2) 3_684 . ?
O4 Er1 O6 84.0(2) 3_684 . ?
O4 Er1 O13 85.7(2) 3_684 . ?
O4 Er1 C19 83.0(2) 3_684 . ?
O13 Er1 O5 71.11(19) . . ?
O13 Er1 O6 124.7(2) . . ?
O13 Er1 C19 97.5(2) . . ?
O9 Er2 O8 77.4(2) . . ?
O9 Er2 O7 85.7(2) . . ?
O9 Er2 O12 171.2(2) . 2_865 ?
O9 Er2 O14 83.5(2) . . ?
O9 Er2 C15 75.3(2) . . ?
O11 Er2 O9 101.5(2) 3_795 . ?
O11 Er2 O8 158.4(2) 3_795 . ?
O11 Er2 O7 146.9(2) 3_795 . ?
O11 Er2 O12 86.9(2) 3_795 2_865 ?
O11 Er2 O14 76.4(2) 3_795 . ?
O11 Er2 C15 173.0(2) 3_795 . ?
O10 Er2 O9 84.7(2) 4_485 . ?
O10 Er2 O11 78.8(2) 4_485 3_795 ?
O10 Er2 O8 79.6(2) 4_485 . ?
O10 Er2 O7 134.3(2) 4_485 . ?
O10 Er2 O12 99.3(2) 4_485 2_865 ?
O10 Er2 O14 149.7(2) 4_485 . ?
O10 Er2 C15 106.9(2) 4_485 . ?
O8 Er2 C15 27.8(2) . . ?
O7 Er2 O8 54.7(2) . . ?
O7 Er2 C15 27.8(2) . . ?
O12 Er2 O8 95.5(2) 2_865 . ?
O12 Er2 O7 85.9(2) 2_865 . ?
O12 Er2 O14 96.5(2) 2_865 . ?
O12 Er2 C15 96.0(2) 2_865 . ?
O14 Er2 O8 124.4(2) . . ?
O14 Er2 O7 72.4(2) . . ?
O14 Er2 C15 96.9(2) . . ?
C1 O9 Er2 130.9(5) . . ?
C29 O1 Er1 161.8(6) . . ?
C29 O2 Er1 127.6(5) . 2_764 ?
C33 O3 Er1 173.1(5) . 4_475 ?
C19 O5 Er1 90.8(5) . . ?
C8 O11 Er2 160.2(6) . 3_794 ?
C1 O10 Er2 177.7(6) . 2_864 ?
C19 O6 Er1 95.3(5) . . ?
C15 O8 Er2 90.5(5) . . ?
C15 O7 Er2 92.0(5) . . ?
C8 O12 Er2 127.7(6) . 4_484 ?
C33 O4 Er1 124.3(5) . 3_685 ?
O8 C15 Er2 61.8(4) . . ?
O8 C15 O7 118.8(7) . . ?
O8 C15 C16 121.2(7) . . ?
O7 C15 Er2 60.1(4) . . ?
O7 C15 C16 119.8(7) . . ?
C16 C15 Er2 158.3(6) . . ?
O5 C19 Er1 62.4(4) . . ?
O5 C19 O6 119.8(7) . . ?
O5 C19 C18 121.6(7) . . ?
O6 C19 Er1 57.5(4) . . ?
O6 C19 C18 118.6(7) . . ?
C18 C19 Er1 175.0(6) . . ?
O9 C1 C2 118.0(7) . . ?
O10 C1 O9 122.7(7) . . ?
O10 C1 C2 119.3(7) . . ?
O11 C8 O12 123.1(8) . . ?
O11 C8 C6 118.7(7) . . ?
O12 C8 C6 118.2(7) . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.0(8) . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 118.3(7) . . ?
C17 C18 C20 121.3(8) . . ?
C20 C18 C19 120.4(7) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 C7 119.5(7) . . ?
C7 C2 C1 120.3(7) . . ?
O1 C29 O2 123.8(7) . . ?
O1 C29 C30 118.8(7) . . ?
O2 C29 C30 117.4(7) . . ?
C31 C32 C34 120.1(7) . . ?
C31 C32 C33 120.1(7) . . ?
C34 C32 C33 119.8(7) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 C32 119.0(7) . . ?
C30 C31 H31 120.5 . . ?
C31 C30 C29 119.0(7) . . ?
C36 C30 C29 119.6(7) . . ?
C36 C30 C31 121.4(7) . . ?
C30 C36 H36 119.8 . . ?
C30 C36 C35 120.4(8) . . ?
C35 C36 H36 119.8 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(8) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 N1 118.0(8) . . ?
C3 C4 C5 118.9(8) . . ?
C5 C4 N1 123.0(7) . . ?
C32 C34 H34 119.9 . . ?
C35 C34 C32 120.3(7) . . ?
C35 C34 H34 119.9 . . ?
C4 N1 H1 109.8 . . ?
C4 N1 C9 120.1(8) . . ?
C9 N1 H1 108.6 . . ?
C34 C35 C36 118.8(7) . . ?
N2 C35 C36 119.5(8) . . ?
N2 C35 C34 121.7(8) . . ?
C16 C22 H22 119.9 . . ?
C16 C22 C21 120.2(8) . . ?
C21 C22 H22 119.9 . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.0(7) . . ?
C6 C7 H7 120.0 . . ?
C17 C16 C15 118.2(7) . . ?
C22 C16 C15 121.4(7) . . ?
C22 C16 C17 120.3(7) . . ?
C7 C6 C8 119.4(7) . . ?
C5 C6 C8 121.0(7) . . ?
C5 C6 C7 119.6(7) . . ?
C22 C21 C20 118.8(8) . . ?
N6 C21 C22 123.3(8) . . ?
N6 C21 C20 117.7(8) . . ?
O3 C33 O4 123.6(7) . . ?
O3 C33 C32 118.7(7) . . ?
O4 C33 C32 117.8(7) . . ?
C35 N2 H2 118.3 . . ?
C35 N2 C37 123.5(8) . . ?
C37 N2 H2 118.3 . . ?
C18 C20 C21 120.4(8) . . ?
C18 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.7 . . ?
C41 N3 C40 117.7(11) . . ?
C41 C42 H42 120.6 . . ?
C38 C42 H42 120.6 . . ?
C38 C42 C41 118.8(11) . . ?
N3 C41 C42 123.2(11) . . ?
N3 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C42 C38 C37 119.9(10) . . ?
C39 C38 C42 118.1(11) . . ?
C39 C38 C37 121.9(10) . . ?
N3 C40 H40 118.6 . . ?
N3 C40 C39 122.8(13) . . ?
C39 C40 H40 118.6 . . ?
N2 C37 C38 114.0(9) . . ?
N2 C37 H37A 108.7 . . ?
N2 C37 H37B 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C38 C39 C40 119.4(11) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C11 C10 C9 120.4(10) . . ?
C14 C10 C11 116.1(10) . . ?
C14 C10 C9 123.5(11) . . ?
C13 N4 C12 116.6(10) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(12) . . ?
C12 C11 H11 120.4 . . ?
N4 C13 H13 117.8 . . ?
N4 C13 C14 124.4(12) . . ?
C14 C13 H13 117.8 . . ?
N1 C9 C10 110.4(9) . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N4 C12 C11 122.8(12) . . ?
N4 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C10 C14 H14 119.5 . . ?
C13 C14 C10 120.9(12) . . ?
C13 C14 H14 119.5 . . ?
C28 C24 C25 117.1(10) . . ?
C28 C24 C23 120.4(10) . . ?
C25 C24 C23 122.5(9) . . ?
C26 N5 C27 117.5(10) . . ?
C24 C28 H28 119.8 . . ?
C24 C28 C27 120.4(11) . . ?
C27 C28 H28 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(10) . . ?
C26 C25 H25 120.2 . . ?
C21 N6 H6 119.1 . . ?
C21 N6 C23 121.8(10) . . ?
C23 N6 H6 119.1 . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
N6 C23 C24 116.3(10) . . ?
N6 C23 H23A 108.2 . . ?
N6 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
N5 C27 C28 122.3(10) . . ?
N5 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
N5 C26 C25 123.0(12) . . ?
N5 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?

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 C29 O2 -103.3(17) . . . . ?
Er1 O1 C29 C30 77.9(18) . . . . ?
Er1 O2 C29 O1 10.7(12) 2_764 . . . ?
Er1 O2 C29 C30 -170.6(5) 2_764 . . . ?
Er1 O5 C19 O6 -3.5(8) . . . . ?
Er1 O5 C19 C18 176.6(7) . . . . ?
Er1 O6 C19 O5 3.6(8) . . . . ?
Er1 O6 C19 C18 -176.4(6) . . . . ?
Er1 O4 C33 O3 -3.1(12) 3_685 . . . ?
Er1 O4 C33 C32 177.4(5) 3_685 . . . ?
Er2 O9 C1 O10 3.7(12) . . . . ?
Er2 O9 C1 C2 -175.2(5) . . . . ?
Er2 O11 C8 O12 -109.4(17) 3_794 . . . ?
Er2 O11 C8 C6 71(2) 3_794 . . . ?
Er2 O8 C15 O7 19.9(8) . . . . ?
Er2 O8 C15 C16 -155.2(7) . . . . ?
Er2 O7 C15 O8 -20.2(8) . . . . ?
Er2 O7 C15 C16 154.9(7) . . . . ?
Er2 O12 C8 O11 4.3(12) 4_484 . . . ?
Er2 O12 C8 C6 -176.2(5) 4_484 . . . ?
Er2 C15 C16 C17 96.8(16) . . . . ?
Er2 C15 C16 C22 -80.6(17) . . . . ?
O9 C1 C2 C3 -9.8(12) . . . . ?
O9 C1 C2 C7 168.7(8) . . . . ?
O1 C29 C30 C31 -17.6(11) . . . . ?
O1 C29 C30 C36 163.0(8) . . . . ?
O2 C29 C30 C31 163.5(7) . . . . ?
O2 C29 C30 C36 -15.8(12) . . . . ?
O5 C19 C18 C17 -179.8(8) . . . . ?
O5 C19 C18 C20 -1.8(13) . . . . ?
O11 C8 C6 C7 -30.8(12) . . . . ?
O11 C8 C6 C5 149.1(8) . . . . ?
O10 C1 C2 C3 171.3(8) . . . . ?
O10 C1 C2 C7 -10.2(12) . . . . ?
O6 C19 C18 C17 0.3(12) . . . . ?
O6 C19 C18 C20 178.3(8) . . . . ?
O8 C15 C16 C17 -171.7(7) . . . . ?
O8 C15 C16 C22 10.9(13) . . . . ?
O7 C15 C16 C17 13.3(12) . . . . ?
O7 C15 C16 C22 -164.1(8) . . . . ?
O12 C8 C6 C7 149.7(8) . . . . ?
O12 C8 C6 C5 -30.4(12) . . . . ?
C19 C18 C20 C21 -178.0(8) . . . . ?
C1 C2 C3 C4 -178.6(8) . . . . ?
C1 C2 C7 C6 178.5(7) . . . . ?
C8 C6 C5 C4 -178.0(8) . . . . ?
C17 C18 C20 C21 -0.1(14) . . . . ?
C18 C17 C16 C15 -175.0(8) . . . . ?
C18 C17 C16 C22 2.4(12) . . . . ?
C2 C3 C4 N1 -178.8(9) . . . . ?
C2 C3 C4 C5 -0.4(14) . . . . ?
C2 C7 C6 C8 -179.5(7) . . . . ?
C2 C7 C6 C5 0.6(12) . . . . ?
C29 C30 C36 C35 -178.0(8) . . . . ?
C32 C31 C30 C29 179.5(7) . . . . ?
C32 C31 C30 C36 -1.1(12) . . . . ?
C32 C34 C35 C36 -1.7(14) . . . . ?
C32 C34 C35 N2 176.5(9) . . . . ?
C31 C32 C34 C35 3.2(13) . . . . ?
C31 C32 C33 O3 -22.1(11) . . . . ?
C31 C32 C33 O4 157.4(8) . . . . ?
C31 C30 C36 C35 2.6(13) . . . . ?
C30 C36 C35 C34 -1.2(14) . . . . ?
C30 C36 C35 N2 -179.4(9) . . . . ?
C36 C35 N2 C37 -173.4(10) . . . . ?
C3 C2 C7 C6 -3.0(12) . . . . ?
C3 C4 N1 C9 161.9(11) . . . . ?
C3 C4 C5 C6 -2.0(14) . . . . ?
C4 N1 C9 C10 -166.7(10) . . . . ?
C34 C32 C31 C30 -1.8(12) . . . . ?
C34 C32 C33 O3 157.9(8) . . . . ?
C34 C32 C33 O4 -22.6(11) . . . . ?
C34 C35 N2 C37 8.5(17) . . . . ?
N1 C4 C5 C6 176.3(9) . . . . ?
C35 N2 C37 C38 68.9(14) . . . . ?
C22 C21 C20 C18 0.8(15) . . . . ?
C22 C21 N6 C23 26.8(16) . . . . ?
C7 C2 C3 C4 2.9(13) . . . . ?
C7 C6 C5 C4 1.9(13) . . . . ?
C16 C17 C18 C19 176.4(7) . . . . ?
C16 C17 C18 C20 -1.5(13) . . . . ?
C16 C22 C21 C20 0.0(15) . . . . ?
C16 C22 C21 N6 174.9(10) . . . . ?
C21 C22 C16 C15 175.7(8) . . . . ?
C21 C22 C16 C17 -1.7(14) . . . . ?
C21 N6 C23 C24 -87.0(14) . . . . ?
C33 C32 C31 C30 178.2(7) . . . . ?
C33 C32 C34 C35 -176.8(8) . . . . ?
C20 C21 N6 C23 -158.3(10) . . . . ?
C5 C4 N1 C9 -16.5(16) . . . . ?
N3 C40 C39 C38 -0.4(19) . . . . ?
C42 C38 C37 N2 -127.1(11) . . . . ?
C42 C38 C39 C40 0.8(16) . . . . ?
C41 N3 C40 C39 -0.1(19) . . . . ?
C41 C42 C38 C37 -177.1(10) . . . . ?
C41 C42 C38 C39 -0.7(16) . . . . ?
C38 C42 C41 N3 0.1(18) . . . . ?
C40 N3 C41 C42 0.3(18) . . . . ?
C37 C38 C39 C40 177.2(10) . . . . ?
C39 C38 C37 N2 56.6(13) . . . . ?
C10 C11 C12 N4 -1.6(18) . . . . ?
N4 C13 C14 C10 1(2) . . . . ?
C11 C10 C9 N1 -55.7(15) . . . . ?
C11 C10 C14 C13 -2.2(17) . . . . ?
C13 N4 C12 C11 0.6(18) . . . . ?
C9 C10 C11 C12 -177.4(10) . . . . ?
C9 C10 C14 C13 177.6(11) . . . . ?
C12 N4 C13 C14 0(2) . . . . ?
C14 C10 C11 C12 2.3(16) . . . . ?
C14 C10 C9 N1 124.6(12) . . . . ?
C24 C28 C27 N5 -2.7(19) . . . . ?
C24 C25 C26 N5 1(2) . . . . ?
C28 C24 C25 C26 -1.7(17) . . . . ?
C28 C24 C23 N6 -176.4(10) . . . . ?
C25 C24 C28 C27 2.6(17) . . . . ?
C25 C24 C23 N6 2.9(17) . . . . ?
N6 C21 C20 C18 -174.3(9) . . . . ?
C23 C24 C28 C27 -178.1(11) . . . . ?
C23 C24 C25 C26 179.0(12) . . . . ?
C27 N5 C26 C25 -1(2) . . . . ?
C26 N5 C27 C28 1.7(19) . . . . ?

_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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1888052'
_audit_update_record             
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 N6 O14 Tb2, 4(O)'
_chemical_formula_sum            'C42 H42 N6 O18 Tb2'
_chemical_formula_weight         1236.68
_chemical_absolute_configuration ?
_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'

_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   17.5565(6)
_cell_length_b                   17.5565(6)
_cell_length_c                   14.5448(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4483.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12914
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42695
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.0043
	          2theta: 29.9947
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.0043
	          2theta: 29.9947
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.0043
	          2theta: 29.9947
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.055726
_diffrn_orient_matrix_UB_12      0.008481
_diffrn_orient_matrix_UB_13      0.008190
_diffrn_orient_matrix_UB_21      0.007976
_diffrn_orient_matrix_UB_22      -0.002020
_diffrn_orient_matrix_UB_23      0.056362
_diffrn_orient_matrix_UB_31      0.010480
_diffrn_orient_matrix_UB_32      0.067943
_diffrn_orient_matrix_UB_33      0.000952
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                9871
_reflns_number_total             10319
_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.
 In this heavy-atom structure as it was not possible to see clear electron-density peaks in difference maps which would correspond with acceptable locations for the various H atoms bonded to water oxygen atoms, the refinements were completed with no allowance for these water H atoms in the models. So these hydrogen atoms on the coordinated and lattice water molecules were added, but the number of hydrogen atoms have been added to in the formula, formula weight etc., values in the CIFs and crystal data tables. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 4429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10319
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.105
_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)+(0.0291P)²+1.7653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C23(H23A,H23B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), N5(H5), C31(H31), C21(H21), C34(H34), C8(H8), N3(H3A), C5(H5A),
 C36(H36), C17(H17), C11(H11), C40(H40), C41(H41), C13(H13), C28(H28), C19(H19),
  C42(H42), C12(H12), C14(H14), C25(H25), C27(H27), C39(H39), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.12010(2) 0.03255(2) 0.03318(2) 0.01710(8) Uani 1 1 d . . . . .
Tb2 Tb -0.41273(2) -0.40648(2) -0.10731(2) 0.01985(9) Uani 1 1 d . . . . .
O9 O -0.0063(3) 0.0924(4) 0.0543(4) 0.0313(13) Uani 1 1 d . . . . .
O1 O -0.5352(3) -0.4428(3) -0.1321(4) 0.0299(13) Uani 1 1 d . . . . .
O12 O 0.0637(3) -0.0360(3) -0.2493(4) 0.0289(12) Uani 1 1 d . . . . .
O10 O 0.0928(3) 0.1221(3) 0.1411(4) 0.0295(12) Uani 1 1 d . . . . .
O6 O -0.4686(3) -0.2833(3) -0.1440(4) 0.0307(13) Uani 1 1 d . . . . .
O7 O -0.2042(3) -0.0594(3) -0.0291(4) 0.0298(12) Uani 1 1 d . . . . .
O3 O -0.5352(3) -0.5939(4) 0.1676(5) 0.0362(15) Uani 1 1 d . . . . .
O2 O -0.6372(3) -0.4584(3) -0.2186(4) 0.0328(13) Uani 1 1 d . . . . .
O4 O -0.6386(4) -0.5684(4) 0.2486(4) 0.0364(15) Uani 1 1 d . . . . .
O11 O 0.1466(4) 0.0307(3) -0.3303(4) 0.0312(13) Uani 1 1 d . . . . .
O8 O -0.2615(3) 0.0429(3) 0.0215(4) 0.0301(13) Uani 1 1 d . . . . .
O5 O -0.3458(3) -0.2872(3) -0.1141(4) 0.0298(12) Uani 1 1 d . . . . .
C15 C -0.6029(5) -0.4636(4) -0.1437(6) 0.0230(16) Uani 1 1 d . . . . .
C7 C -0.2656(4) -0.0219(4) -0.0133(5) 0.0202(14) Uani 1 1 d . . . . .
C22 C -0.6035(4) -0.5736(4) 0.1740(5) 0.0215(15) Uani 1 1 d . . . . .
C29 C 0.0639(5) 0.1038(4) 0.0653(5) 0.0214(15) Uani 1 1 d . . . . .
C30 C 0.1157(4) 0.0991(4) -0.0169(5) 0.0212(15) Uani 1 1 d . . . . .
C1 C -0.4075(4) -0.2496(4) -0.1188(5) 0.0237(15) Uani 1 1 d . . . . .
C32 C 0.1390(4) 0.0569(4) -0.1706(5) 0.0215(15) Uani 1 1 d . . . . .
C16 C -0.6438(4) -0.5003(4) -0.0652(5) 0.0194(14) Uani 1 1 d . . . . .
C33 C 0.1146(4) 0.0151(4) -0.2562(5) 0.0199(14) Uani 1 1 d . . . . .
C3 C -0.4784(5) -0.1322(5) -0.0682(6) 0.0280(17) Uani 1 1 d . . . . .
H3 H -0.524389 -0.156831 -0.078883 0.034 Uiso 1 1 calc R . . . .
N1 N -0.8394(4) -0.5622(5) -0.0128(6) 0.043(2) Uani 1 1 d . . . . .
H1 H -0.863145 -0.519429 -0.016002 0.052 Uiso 1 1 d R . . . .
N4 N -0.7461(5) -0.1127(5) -0.2469(6) 0.050(2) Uani 1 1 d . . . . .
N5 N 0.3081(4) 0.1591(5) -0.0843(5) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.323384 0.175310 -0.031619 0.051 Uiso 1 1 calc R . . . .
C31 C 0.0911(4) 0.0604(4) -0.0954(5) 0.0208(14) Uani 1 1 d . . . . .
H31 H 0.043347 0.037394 -0.096973 0.025 Uiso 1 1 calc R . . . .
C21 C -0.6065(4) -0.5203(4) 0.0150(5) 0.0222(15) Uani 1 1 d . . . . .
H21 H -0.554280 -0.512261 0.019863 0.027 Uiso 1 1 calc R . . . .
C34 C 0.2105(4) 0.0922(5) -0.1697(5) 0.0248(16) Uani 1 1 d . . . . .
H34 H 0.240819 0.091841 -0.222108 0.030 Uiso 1 1 calc R . . . .
N6 N 0.2919(5) 0.3281(5) -0.3702(6) 0.047(2) Uani 1 1 d . . . . .
C4 C -0.4775(5) -0.0571(5) -0.0338(7) 0.0301(17) Uani 1 1 d . . . . .
C8 C -0.3400(4) -0.1330(4) -0.0711(6) 0.0237(15) Uani 1 1 d . . . . .
H8 H -0.294541 -0.157348 -0.085450 0.028 Uiso 1 1 calc R . . . .
C6 C -0.3395(4) -0.0592(4) -0.0342(5) 0.0219(15) Uani 1 1 d . . . . .
C20 C -0.6456(4) -0.5519(4) 0.0877(5) 0.0196(14) Uani 1 1 d . . . . .
C2 C -0.4094(4) -0.1693(4) -0.0861(5) 0.0246(16) Uani 1 1 d . . . . .
N3 N -0.5434(4) -0.0158(5) -0.0202(7) 0.045(2) Uani 1 1 d . . . . .
H3A H -0.540592 0.033058 -0.020552 0.054 Uiso 1 1 calc R . . . .
O17 O -0.4187(6) -0.2692(5) -0.4820(8) 0.088(3) Uani 1 1 d . . . . .
C18 C -0.7620(5) -0.5474(5) -0.0004(5) 0.0273(17) Uani 1 1 d . . . . .
C24 C -0.9551(5) -0.6349(6) 0.0057(6) 0.037(2) Uani 1 1 d . . . . .
C5 C -0.4072(4) -0.0230(5) -0.0160(6) 0.0261(16) Uani 1 1 d . . . . .
H5A H -0.406142 0.025715 0.009007 0.031 Uiso 1 1 calc R . . . .
C35 C 0.2360(4) 0.1279(5) -0.0898(5) 0.0269(17) Uani 1 1 d . . . . .
C36 C 0.1872(4) 0.1309(5) -0.0139(5) 0.0234(15) Uani 1 1 d . . . . .
H36 H 0.203379 0.154878 0.039652 0.028 Uiso 1 1 calc R . . . .
C17 C -0.7218(4) -0.5146(5) -0.0729(5) 0.0241(16) Uani 1 1 d . . . . .
H17 H -0.747147 -0.502017 -0.126949 0.029 Uiso 1 1 calc R . . . .
N2 N -1.0981(5) -0.6721(6) -0.0636(7) 0.055(2) Uani 1 1 d . . . . .
C11 C -0.6327(6) -0.0617(7) -0.1788(8) 0.049(3) Uani 1 1 d . . . . .
H11 H -0.583925 -0.042250 -0.187018 0.059 Uiso 1 1 calc R . . . .
C40 C 0.3071(6) 0.2557(6) -0.3890(7) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.304098 0.239959 -0.449988 0.055 Uiso 1 1 calc R . . . .
O16 O -0.3020(6) -0.2500(5) -0.3650(8) 0.086(3) Uani 1 1 d . . . . .
C41 C 0.2977(7) 0.3485(7) -0.2833(8) 0.055(3) Uani 1 1 d . . . . .
H41 H 0.287786 0.398934 -0.267933 0.066 Uiso 1 1 calc R . . . .
C13 C -0.7735(5) -0.1218(6) -0.1631(8) 0.047(3) Uani 1 1 d . . . . .
H13 H -0.821752 -0.143141 -0.156946 0.056 Uiso 1 1 calc R . . . .
C28 C -0.9771(6) -0.7087(6) -0.0101(8) 0.053(3) Uani 1 1 d . . . . .
H28 H -0.943514 -0.748375 0.002321 0.063 Uiso 1 1 calc R . . . .
C19 C -0.7236(4) -0.5644(5) 0.0818(5) 0.0238(16) Uani 1 1 d . . . . .
H19 H -0.750183 -0.583923 0.131903 0.029 Uiso 1 1 calc R . . . .
C42 C 0.3180(6) 0.2983(6) -0.2133(8) 0.049(2) Uani 1 1 d . . . . .
H42 H 0.321343 0.315524 -0.152952 0.058 Uiso 1 1 calc R . . . .
C10 C -0.6623(5) -0.0710(5) -0.0912(7) 0.036(2) Uani 1 1 d . . . . .
C12 C -0.6768(6) -0.0817(7) -0.2541(8) 0.051(3) Uani 1 1 d . . . . .
H12 H -0.657110 -0.073174 -0.312552 0.062 Uiso 1 1 calc R . . . .
C37 C 0.3591(5) 0.1661(6) -0.1612(6) 0.040(2) Uani 1 1 d . . . . .
H37A H 0.364663 0.116540 -0.189985 0.048 Uiso 1 1 calc R . . . .
H37B H 0.408832 0.181362 -0.138711 0.048 Uiso 1 1 calc R . . . .
C38 C 0.3330(5) 0.2231(6) -0.2334(6) 0.038(2) Uani 1 1 d . . . . .
C14 C -0.7347(5) -0.1016(6) -0.0837(7) 0.042(2) Uani 1 1 d . . . . .
H14 H -0.756971 -0.108486 -0.026244 0.051 Uiso 1 1 calc R . . . .
C25 C -1.0073(6) -0.5792(6) -0.0146(7) 0.046(2) Uani 1 1 d . . . . .
H25 H -0.995322 -0.528089 -0.005816 0.055 Uiso 1 1 calc R . . . .
C27 C -1.0470(7) -0.7240(7) -0.0434(8) 0.055(3) Uani 1 1 d . . . . .
H27 H -1.059959 -0.774752 -0.052634 0.067 Uiso 1 1 calc R . . . .
C23 C -0.8784(5) -0.6147(7) 0.0461(8) 0.057(3) Uani 1 1 d . . . . .
H23A H -0.885355 -0.591949 0.106339 0.068 Uiso 1 1 calc R . . . .
H23B H -0.848104 -0.660460 0.053368 0.068 Uiso 1 1 calc R . . . .
C39 C 0.3272(6) 0.2024(6) -0.3240(7) 0.045(2) Uani 1 1 d . . . . .
H39 H 0.336753 0.152315 -0.341521 0.054 Uiso 1 1 calc R . . . .
C26 C -1.0778(6) -0.6001(7) -0.0482(8) 0.050(3) Uani 1 1 d . . . . .
H26 H -1.112926 -0.561889 -0.060816 0.060 Uiso 1 1 calc R . . . .
C9 C -0.6178(5) -0.0511(7) -0.0051(7) 0.049(3) Uani 1 1 d . . . . .
H9A H -0.648402 -0.016799 0.031805 0.059 Uiso 1 1 calc R . . . .
H9B H -0.610408 -0.097348 0.030283 0.059 Uiso 1 1 calc R . . . .
O13 O -0.1615(3) 0.1422(3) 0.1096(4) 0.0262(12) Uani 1 1 d . . . . .
O14 O -0.2971(3) -0.4212(3) -0.0250(4) 0.0344(14) Uani 1 1 d . . . . .
O15 O -0.2029(5) -0.3219(5) -0.2246(7) 0.073(3) Uani 1 1 d . . . . .
O18 O -0.5188(6) -0.1476(5) -0.4660(9) 0.092(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O9 2.278(5) . ?
Tb1 O12 2.293(6) 4 ?
Tb1 O10 2.322(6) 3_554 ?
Tb1 O7 2.367(6) . ?
Tb1 O11 2.322(5) 2 ?
Tb1 O8 2.494(5) . ?
Tb1 C7 2.811(7) . ?
Tb1 O13 2.339(5) . ?
Tb2 O1 2.272(5) . ?
Tb2 O6 2.434(6) . ?
Tb2 O3 2.292(6) 3_454 ?
Tb2 O2 2.302(6) 4_545 ?
Tb2 O4 2.324(6) 2_444 ?
Tb2 O5 2.403(5) . ?
Tb2 C1 2.761(7) . ?
Tb2 O14 2.371(6) . ?
O9 C29 1.259(10) . ?
O1 C15 1.255(10) . ?
O12 C33 1.270(9) . ?
O10 C29 1.255(10) . ?
O6 C1 1.278(9) . ?
O7 C7 1.283(9) . ?
O3 C22 1.254(10) . ?
O2 C15 1.248(10) . ?
O4 C22 1.251(10) . ?
O11 C33 1.247(9) . ?
O8 C7 1.248(9) . ?
O5 C1 1.271(9) . ?
C15 C16 1.495(11) . ?
C7 C6 1.485(10) . ?
C22 C20 1.505(10) . ?
C29 C30 1.505(10) . ?
C30 C31 1.397(10) . ?
C30 C36 1.374(10) . ?
C1 C2 1.489(10) . ?
C32 C33 1.508(10) . ?
C32 C31 1.382(10) . ?
C32 C34 1.399(10) . ?
C16 C21 1.383(10) . ?
C16 C17 1.395(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(11) . ?
C3 C2 1.400(11) . ?
N1 H1 0.8596 . ?
N1 C18 1.395(10) . ?
N1 C23 1.433(12) . ?
N4 C13 1.320(14) . ?
N4 C12 1.337(14) . ?
N5 H5 0.8600 . ?
N5 C35 1.381(10) . ?
N5 C37 1.439(11) . ?
C31 H31 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.378(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(10) . ?
N6 C40 1.328(13) . ?
N6 C41 1.318(14) . ?
C4 N3 1.379(10) . ?
C4 C5 1.397(11) . ?
C8 H8 0.9300 . ?
C8 C6 1.401(10) . ?
C8 C2 1.391(10) . ?
C6 C5 1.373(10) . ?
C20 C19 1.390(10) . ?
N3 H3A 0.8600 . ?
N3 C9 1.462(12) . ?
C18 C17 1.394(11) . ?
C18 C19 1.405(10) . ?
C24 C28 1.371(15) . ?
C24 C25 1.372(14) . ?
C24 C23 1.511(12) . ?
C5 H5A 0.9300 . ?
C35 C36 1.399(10) . ?
C36 H36 0.9300 . ?
C17 H17 0.9300 . ?
N2 C27 1.311(15) . ?
N2 C26 1.333(15) . ?
C11 H11 0.9300 . ?
C11 C10 1.386(14) . ?
C11 C12 1.385(14) . ?
C40 H40 0.9300 . ?
C40 C39 1.376(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(14) . ?
C28 H28 0.9300 . ?
C28 C27 1.347(15) . ?
C19 H19 0.9300 . ?
C42 H42 0.9300 . ?
C42 C38 1.378(14) . ?
C10 C14 1.384(12) . ?
C10 C9 1.516(13) . ?
C12 H12 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.522(14) . ?
C38 C39 1.371(13) . ?
C14 H14 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(14) . ?
C27 H27 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C39 H39 0.9300 . ?
C26 H26 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Tb1 O12 78.7(2) . 4 ?
O9 Tb1 O10 85.6(2) . 3_554 ?
O9 Tb1 O7 155.92(19) . . ?
O9 Tb1 O11 106.3(2) . 2 ?
O9 Tb1 O8 148.0(2) . . ?
O9 Tb1 C7 170.6(2) . . ?
O9 Tb1 O13 80.13(19) . . ?
O12 Tb1 O10 99.3(2) 4 3_554 ?
O12 Tb1 O7 79.6(2) 4 . ?
O12 Tb1 O11 87.3(2) 4 2 ?
O12 Tb1 O8 132.86(18) 4 . ?
O12 Tb1 C7 106.5(2) 4 . ?
O12 Tb1 O13 154.8(2) 4 . ?
O10 Tb1 O7 87.7(2) 3_554 . ?
O10 Tb1 O11 167.4(2) 3_554 2 ?
O10 Tb1 O8 83.7(2) 3_554 . ?
O10 Tb1 C7 85.8(2) 3_554 . ?
O10 Tb1 O13 92.5(2) 3_554 . ?
O7 Tb1 O8 53.35(18) . . ?
O7 Tb1 C7 27.00(19) . . ?
O11 Tb1 O7 82.9(2) 2 . ?
O11 Tb1 O8 83.9(2) 2 . ?
O11 Tb1 C7 82.0(2) 2 . ?
O11 Tb1 O13 85.7(2) 2 . ?
O8 Tb1 C7 26.37(18) . . ?
O13 Tb1 O7 123.31(19) . . ?
O13 Tb1 O8 70.32(18) . . ?
O13 Tb1 C7 96.4(2) . . ?
O1 Tb2 O6 80.4(2) . . ?
O1 Tb2 O3 78.3(2) . 3_454 ?
O1 Tb2 O2 84.4(2) . 4_545 ?
O1 Tb2 O4 99.8(2) . 2_444 ?
O1 Tb2 O5 134.5(2) . . ?
O1 Tb2 C1 107.5(2) . . ?
O1 Tb2 O14 149.4(2) . . ?
O6 Tb2 C1 27.6(2) . . ?
O3 Tb2 O6 158.7(2) 3_454 . ?
O3 Tb2 O2 102.0(2) 3_454 4_545 ?
O3 Tb2 O4 86.3(2) 3_454 2_444 ?
O3 Tb2 O5 147.2(2) 3_454 . ?
O3 Tb2 C1 172.6(2) 3_454 . ?
O3 Tb2 O14 76.6(2) 3_454 . ?
O2 Tb2 O6 75.9(2) 4_545 . ?
O2 Tb2 O4 171.4(2) 4_545 2_444 ?
O2 Tb2 O5 85.2(2) 4_545 . ?
O2 Tb2 C1 74.5(2) 4_545 . ?
O2 Tb2 O14 83.8(2) 4_545 . ?
O4 Tb2 O6 97.3(2) 2_444 . ?
O4 Tb2 O5 86.5(2) 2_444 . ?
O4 Tb2 C1 97.0(2) 2_444 . ?
O4 Tb2 O14 95.9(2) 2_444 . ?
O5 Tb2 O6 54.12(18) . . ?
O5 Tb2 C1 27.4(2) . . ?
O14 Tb2 O6 123.54(19) . . ?
O14 Tb2 O5 72.3(2) . . ?
O14 Tb2 C1 96.4(2) . . ?
C29 O9 Tb1 161.6(5) . . ?
C15 O1 Tb2 178.4(6) . . ?
C33 O12 Tb1 171.6(5) . 3_554 ?
C29 O10 Tb1 126.4(5) . 4 ?
C1 O6 Tb2 90.6(5) . . ?
C7 O7 Tb1 96.1(4) . . ?
C22 O3 Tb2 160.0(5) . 4_545 ?
C15 O2 Tb2 129.0(5) . 3_454 ?
C22 O4 Tb2 125.2(5) . 2_445 ?
C33 O11 Tb1 122.9(5) . 2_554 ?
C7 O8 Tb1 91.1(4) . . ?
C1 O5 Tb2 92.2(4) . . ?
O1 C15 C16 118.6(7) . . ?
O2 C15 O1 123.5(8) . . ?
O2 C15 C16 117.8(7) . . ?
O7 C7 Tb1 56.9(4) . . ?
O7 C7 C6 118.2(6) . . ?
O8 C7 Tb1 62.5(4) . . ?
O8 C7 O7 119.4(7) . . ?
O8 C7 C6 122.4(7) . . ?
C6 C7 Tb1 173.6(5) . . ?
O3 C22 C20 118.6(7) . . ?
O4 C22 O3 123.8(7) . . ?
O4 C22 C20 117.6(7) . . ?
O9 C29 C30 118.8(7) . . ?
O10 C29 O9 123.2(7) . . ?
O10 C29 C30 117.9(7) . . ?
C31 C30 C29 119.3(7) . . ?
C36 C30 C29 120.3(6) . . ?
C36 C30 C31 120.4(7) . . ?
O6 C1 Tb2 61.8(4) . . ?
O6 C1 C2 120.8(7) . . ?
O5 C1 Tb2 60.4(4) . . ?
O5 C1 O6 119.3(7) . . ?
O5 C1 C2 119.5(7) . . ?
C2 C1 Tb2 157.6(5) . . ?
C31 C32 C33 120.1(6) . . ?
C31 C32 C34 121.3(7) . . ?
C34 C32 C33 118.6(6) . . ?
C21 C16 C15 121.7(7) . . ?
C21 C16 C17 119.1(7) . . ?
C17 C16 C15 119.2(7) . . ?
O12 C33 C32 118.7(6) . . ?
O11 C33 O12 122.7(7) . . ?
O11 C33 C32 118.6(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(7) . . ?
C18 N1 H1 108.5 . . ?
C18 N1 C23 120.5(7) . . ?
C23 N1 H1 111.2 . . ?
C13 N4 C12 117.0(9) . . ?
C35 N5 H5 118.0 . . ?
C35 N5 C37 124.0(7) . . ?
C37 N5 H5 118.0 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(6) . . ?
C32 C31 H31 120.7 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 120.9(7) . . ?
C20 C21 H21 119.5 . . ?
C32 C34 H34 120.2 . . ?
C35 C34 C32 119.7(7) . . ?
C35 C34 H34 120.2 . . ?
C41 N6 C40 116.2(10) . . ?
N3 C4 C3 122.2(8) . . ?
N3 C4 C5 119.3(8) . . ?
C5 C4 C3 118.4(8) . . ?
C6 C8 H8 120.4 . . ?
C2 C8 H8 120.4 . . ?
C2 C8 C6 119.2(7) . . ?
C8 C6 C7 119.4(7) . . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 C8 119.7(7) . . ?
C21 C20 C22 119.9(6) . . ?
C21 C20 C19 120.5(7) . . ?
C19 C20 C22 119.7(6) . . ?
C3 C2 C1 121.3(7) . . ?
C8 C2 C1 117.7(7) . . ?
C8 C2 C3 121.0(7) . . ?
C4 N3 H3A 118.4 . . ?
C4 N3 C9 123.2(8) . . ?
C9 N3 H3A 118.4 . . ?
N1 C18 C19 122.5(7) . . ?
C17 C18 N1 118.2(7) . . ?
C17 C18 C19 119.3(7) . . ?
C28 C24 C25 116.7(9) . . ?
C28 C24 C23 122.5(10) . . ?
C25 C24 C23 120.7(10) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 C4 122.1(7) . . ?
C6 C5 H5A 119.0 . . ?
N5 C35 C34 121.4(7) . . ?
N5 C35 C36 120.0(7) . . ?
C34 C35 C36 118.5(7) . . ?
C30 C36 C35 121.3(7) . . ?
C30 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17 119.7 . . ?
C27 N2 C26 115.9(9) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.2(9) . . ?
N6 C40 H40 117.9 . . ?
N6 C40 C39 124.1(10) . . ?
C39 C40 H40 117.9 . . ?
N6 C41 H41 118.3 . . ?
N6 C41 C42 123.3(11) . . ?
C42 C41 H41 118.3 . . ?
N4 C13 H13 118.0 . . ?
N4 C13 C14 123.9(9) . . ?
C14 C13 H13 118.0 . . ?
C24 C28 H28 119.8 . . ?
C27 C28 C24 120.3(11) . . ?
C27 C28 H28 119.8 . . ?
C20 C19 C18 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C41 C42 H42 120.0 . . ?
C38 C42 C41 120.0(10) . . ?
C38 C42 H42 120.0 . . ?
C11 C10 C9 122.6(8) . . ?
C14 C10 C11 117.6(9) . . ?
C14 C10 C9 119.8(9) . . ?
N4 C12 C11 123.3(10) . . ?
N4 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N5 C37 H37A 108.8 . . ?
N5 C37 H37B 108.8 . . ?
N5 C37 C38 113.9(8) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C42 C38 C37 122.8(9) . . ?
C39 C38 C42 116.4(10) . . ?
C39 C38 C37 120.8(9) . . ?
C13 C14 H14 120.5 . . ?
C10 C14 C13 119.0(9) . . ?
C10 C14 H14 120.5 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(10) . . ?
C26 C25 H25 120.5 . . ?
N2 C27 C28 124.5(11) . . ?
N2 C27 H27 117.7 . . ?
C28 C27 H27 117.7 . . ?
N1 C23 C24 110.1(8) . . ?
N1 C23 H23A 109.6 . . ?
N1 C23 H23B 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 119.9(10) . . ?
C38 C39 H39 120.0 . . ?
N2 C26 C25 123.5(10) . . ?
N2 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
N3 C9 C10 115.8(9) . . ?
N3 C9 H9A 108.3 . . ?
N3 C9 H9B 108.3 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?

_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_whlho
_database_code_depnum_ccdc_archive 'CCDC 1590445'
_audit_update_record             
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             2019-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Ho2 N6 O14, 4(O)'
_chemical_formula_sum            'C42 H42 Ho2 N6 O18'
_chemical_formula_weight         1248.68
_chemical_absolute_configuration ?
_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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   17.5720(6)
_cell_length_b                   17.5720(6)
_cell_length_c                   14.5303(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4486.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12973
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.585
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45851
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         3.034
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.1057
	          2theta: 29.8529
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.1057
	          2theta: 29.8529
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.1057
	          2theta: 29.8529
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.055979
_diffrn_orient_matrix_UB_12      -0.002442
_diffrn_orient_matrix_UB_13      -0.009952
_diffrn_orient_matrix_UB_21      -0.009744
_diffrn_orient_matrix_UB_22      -0.004415
_diffrn_orient_matrix_UB_23      0.055894
_diffrn_orient_matrix_UB_31      -0.003834
_diffrn_orient_matrix_UB_32      0.068551
_diffrn_orient_matrix_UB_33      0.004746
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                9855
_reflns_number_total             10325
_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.
 In this heavy-atom structure as it was not possible to see clear electron-density peaks in difference maps which would correspond with acceptable locations for the various H atoms bonded to water oxygen atoms, the refinements were completed with no allowance for these water H atoms in the models. So these hydrogen atoms on the coordinated and lattice water molecules were added, but the number of hydrogen atoms have been added to in the formula, formula weight etc., values in the CIFs and crystal data tables. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 4381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.078
_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)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C23(H23A,H23B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C34(H34), C36(H36), C39(H39), C42(H42), C41(H41), C40(H40),
 C20(H20), C22(H22), C25(H25), N3(H3), C17(H17), C28(H28), C27(H27), C26(H26),
 N5(H5), C8(H8), C3(H3A), C6(H6), C13(H13), C11(H11), C12(H12), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ho1 Ho 0.46769(2) 0.62064(2) 0.12811(2) 0.01829(8) Uani 1 1 d . . . . .
Ho2 Ho 0.90620(2) 0.91270(2) 0.26877(2) 0.02224(8) Uani 1 1 d . . . . .
O1 O 0.9414(3) 1.0346(3) 0.2934(4) 0.0330(13) Uani 1 1 d . . . . .
O6 O 0.7831(3) 0.9688(3) 0.3056(4) 0.0327(13) Uani 1 1 d . . . . .
O4 O 1.0705(4) 1.1376(3) -0.0870(4) 0.0371(14) Uani 1 1 d . . . . .
O9 O 0.4091(3) 0.6221(3) 0.2698(4) 0.0302(11) Uani 1 1 d . . . . .
O2 O 0.9570(3) 1.1364(3) 0.3795(4) 0.0340(12) Uani 1 1 d . . . . .
O12 O 0.3541(3) 0.5299(3) 0.7415(3) 0.0293(12) Uani 1 1 d . . . . .
O13 O 0.9216(3) 0.7976(3) 0.1872(4) 0.0397(15) Uani 1 1 d . . . . .
O5 O 0.7876(3) 0.8465(3) 0.2748(4) 0.0312(12) Uani 1 1 d . . . . .
O3 O 1.0937(4) 1.0343(3) -0.0057(4) 0.0399(15) Uani 1 1 d . . . . .
O8 O 0.4575(3) 0.7611(3) 0.1401(4) 0.0297(12) Uani 1 1 d . . . . .
O7 O 0.5601(3) 0.7041(3) 0.1901(4) 0.0285(12) Uani 1 1 d . . . . .
O14 O 0.3586(3) 0.6609(3) 0.0525(4) 0.0281(12) Uani 1 1 d . . . . .
O11 O 0.4370(3) 0.4636(3) 0.6599(4) 0.0302(12) Uani 1 1 d . . . . .
C19 C 0.5226(4) 0.7653(4) 0.1737(5) 0.0217(14) Uani 1 1 d . . . . .
C15 C 0.7501(4) 0.9077(4) 0.2802(5) 0.0254(15) Uani 1 1 d . . . . .
O10 O 0.5077(3) 0.5919(3) 0.3569(4) 0.0306(13) Uani 1 1 d . . . . .
C29 C 0.4377(4) 0.6044(4) 0.3450(5) 0.0220(15) Uani 1 1 d . . . . .
C30 C 0.3853(4) 0.5981(4) 0.4279(5) 0.0203(14) Uani 1 1 d . . . . .
C32 C 0.3619(4) 0.5564(4) 0.5822(4) 0.0196(14) Uani 1 1 d . . . . .
C31 C 0.4092(4) 0.5605(4) 0.5058(5) 0.0219(14) Uani 1 1 d . . . . .
H31 H 0.456977 0.537760 0.507341 0.026 Uiso 1 1 calc R . . . .
C34 C 0.2898(4) 0.5917(5) 0.5800(5) 0.0264(16) Uani 1 1 d . . . . .
H34 H 0.258540 0.590481 0.631681 0.032 Uiso 1 1 calc R . . . .
C36 C 0.3135(4) 0.6306(4) 0.4248(5) 0.0271(16) Uani 1 1 d . . . . .
H36 H 0.297107 0.654430 0.371121 0.032 Uiso 1 1 calc R . . . .
C35 C 0.2657(4) 0.6281(5) 0.5007(5) 0.0287(17) Uani 1 1 d . . . . .
N1 N 0.1924(4) 0.6601(5) 0.4945(5) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.168313 0.639106 0.449652 0.058 Uiso 1 1 d R . . . .
C39 C 0.1726(6) 0.7022(6) 0.7353(7) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.162867 0.652122 0.752311 0.061 Uiso 1 1 calc R . . . .
C38 C 0.1673(5) 0.7237(6) 0.6443(6) 0.041(2) Uani 1 1 d . . . . .
C42 C 0.1821(6) 0.7987(6) 0.6241(8) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.178484 0.815444 0.563574 0.065 Uiso 1 1 calc R . . . .
C37 C 0.1422(5) 0.6665(6) 0.5723(6) 0.043(2) Uani 1 1 d . . . . .
H37A H 0.137864 0.616946 0.601197 0.051 Uiso 1 1 calc R . . . .
H37B H 0.092093 0.680760 0.550367 0.051 Uiso 1 1 calc R . . . .
N2 N 0.2086(5) 0.8282(5) 0.7816(6) 0.051(2) Uani 1 1 d . . . . .
C41 C 0.2024(7) 0.8497(7) 0.6928(8) 0.061(3) Uani 1 1 d . . . . .
H41 H 0.212035 0.900096 0.677072 0.073 Uiso 1 1 calc R . . . .
C40 C 0.1925(6) 0.7556(6) 0.8015(7) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.194830 0.740181 0.862629 0.063 Uiso 1 1 calc R . . . .
C21 C 0.5575(5) 0.9782(4) 0.1955(7) 0.0307(17) Uani 1 1 d . . . . .
C18 C 0.5596(4) 0.8400(4) 0.1955(5) 0.0215(14) Uani 1 1 d . . . . .
C20 C 0.5225(5) 0.9074(4) 0.1770(6) 0.0312(18) Uani 1 1 d . . . . .
H20 H 0.473770 0.906309 0.152032 0.037 Uiso 1 1 calc R . . . .
C16 C 0.6695(4) 0.9094(4) 0.2475(5) 0.0261(16) Uani 1 1 d . . . . .
C22 C 0.6322(5) 0.9776(4) 0.2299(5) 0.0295(17) Uani 1 1 d . . . . .
H22 H 0.657068 1.023405 0.240963 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5615(6) 1.1337(5) 0.3414(7) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.541382 1.085239 0.349900 0.059 Uiso 1 1 calc R . . . .
N3 N 0.5151(5) 1.0439(4) 0.1810(6) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.466238 1.040402 0.180106 0.061 Uiso 1 1 calc R . . . .
C24 C 0.5707(5) 1.1619(5) 0.2531(7) 0.044(2) Uani 1 1 d . . . . .
C23 C 0.5495(7) 1.1178(5) 0.1672(7) 0.055(3) Uani 1 1 d . . . . .
H23A H 0.514546 1.148665 0.131432 0.066 Uiso 1 1 calc R . . . .
H23B H 0.595120 1.111041 0.130550 0.066 Uiso 1 1 calc R . . . .
C17 C 0.6335(4) 0.8400(4) 0.2315(5) 0.0244(15) Uani 1 1 d . . . . .
H17 H 0.658107 0.794384 0.244591 0.029 Uiso 1 1 calc R . . . .
N4 N 0.6130(5) 1.2456(5) 0.4094(6) 0.054(2) Uani 1 1 d . . . . .
C28 C 0.6019(6) 1.2345(5) 0.2457(7) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.609040 1.256656 0.188246 0.055 Uiso 1 1 calc R . . . .
C27 C 0.6220(6) 1.2733(6) 0.3245(8) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.643136 1.321541 0.318145 0.063 Uiso 1 1 calc R . . . .
C26 C 0.5821(7) 1.1768(6) 0.4170(8) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.573973 1.156918 0.475479 0.072 Uiso 1 1 calc R . . . .
C33 C 0.3857(4) 0.5133(4) 0.6663(5) 0.0204(14) Uani 1 1 d . . . . .
C1 C 0.9630(4) 1.1022(4) 0.3043(5) 0.0236(15) Uani 1 1 d . . . . .
C5 C 1.0740(4) 1.1025(4) -0.0131(5) 0.0251(16) Uani 1 1 d . . . . .
N5 N 1.0614(5) 1.3382(4) 0.1739(6) 0.049(2) Uani 1 1 d . . . . .
H5 H 1.038219 1.362426 0.216930 0.059 Uiso 1 1 calc R . . . .
C2 C 0.9999(4) 1.1431(4) 0.2272(5) 0.0218(14) Uani 1 1 d . . . . .
C4 C 1.0522(4) 1.1446(4) 0.0731(5) 0.0224(14) Uani 1 1 d . . . . .
C8 C 1.0151(4) 1.2214(4) 0.2352(5) 0.0259(16) Uani 1 1 d . . . . .
H8 H 1.003110 1.246822 0.289426 0.031 Uiso 1 1 calc R . . . .
C3 C 1.0204(4) 1.1046(4) 0.1463(5) 0.0243(15) Uani 1 1 d . . . . .
H3A H 1.012794 1.052319 0.141650 0.029 Uiso 1 1 calc R . . . .
C6 C 1.0646(4) 1.2225(4) 0.0798(5) 0.0252(16) Uani 1 1 d . . . . .
H6 H 1.083944 1.249171 0.029780 0.030 Uiso 1 1 calc R . . . .
C7 C 1.0478(5) 1.2610(4) 0.1625(5) 0.0275(16) Uani 1 1 d . . . . .
C10 C 1.1340(6) 1.4556(5) 0.1558(7) 0.041(2) Uani 1 1 d . . . . .
N6 N 1.1716(6) 1.5977(5) 0.2238(6) 0.057(2) Uani 1 1 d . . . . .
C13 C 1.2239(6) 1.5465(7) 0.2040(8) 0.061(3) Uani 1 1 d . . . . .
H13 H 1.274701 1.559461 0.212557 0.073 Uiso 1 1 calc R . . . .
C11 C 1.0779(6) 1.5073(6) 0.1773(8) 0.051(3) Uani 1 1 d . . . . .
H11 H 1.026794 1.495224 0.169596 0.061 Uiso 1 1 calc R . . . .
C9 C 1.1139(7) 1.3787(5) 0.1149(8) 0.060(3) Uani 1 1 d . . . . .
H9A H 1.091067 1.385787 0.054717 0.072 Uiso 1 1 calc R . . . .
H9B H 1.159906 1.348789 0.107116 0.072 Uiso 1 1 calc R . . . .
C12 C 1.1000(7) 1.5783(6) 0.2110(8) 0.055(3) Uani 1 1 d . . . . .
H12 H 1.062300 1.613635 0.225016 0.066 Uiso 1 1 calc R . . . .
C14 C 1.2077(6) 1.4764(6) 0.1721(8) 0.056(3) Uani 1 1 d . . . . .
H14 H 1.246848 1.441985 0.161200 0.067 Uiso 1 1 calc R . . . .
O15 O 0.8210(5) 0.7036(5) 0.3869(7) 0.086(3) Uani 1 1 d . . . . .
O17 O 0.7679(6) 0.9189(6) 0.6428(9) 0.109(4) Uani 1 1 d . . . . .
O16 O 0.7491(5) 0.8028(7) 0.5271(9) 0.109(4) Uani 1 1 d . . . . .
O18 O 0.6479(5) 1.0194(6) 0.6270(9) 0.110(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O9 2.303(5) . ?
Ho1 O12 2.309(5) 4_564 ?
Ho1 O8 2.481(5) . ?
Ho1 O7 2.367(5) . ?
Ho1 O14 2.320(5) . ?
Ho1 O11 2.281(5) 3_664 ?
Ho1 C19 2.798(7) . ?
Ho1 O10 2.266(5) 2_654 ?
Ho2 O1 2.258(5) . ?
Ho2 O6 2.437(6) . ?
Ho2 O4 2.311(5) 3_775 ?
Ho2 O2 2.293(6) 2_754 ?
Ho2 O13 2.360(6) . ?
Ho2 O5 2.388(5) . ?
Ho2 O3 2.281(6) 4_575 ?
Ho2 C15 2.749(7) . ?
O1 C1 1.256(9) . ?
O6 C15 1.275(9) . ?
O4 C5 1.239(9) . ?
O9 C29 1.242(9) . ?
O2 C1 1.252(10) . ?
O12 C33 1.261(9) . ?
O5 C15 1.263(9) . ?
O3 C5 1.252(9) . ?
O8 C19 1.245(8) . ?
O7 C19 1.284(8) . ?
O11 C33 1.260(9) . ?
C19 C18 1.500(10) . ?
C15 C16 1.495(10) . ?
O10 C29 1.261(9) . ?
C29 C30 1.519(9) . ?
C30 C31 1.377(9) . ?
C30 C36 1.387(10) . ?
C32 C31 1.388(9) . ?
C32 C34 1.411(9) . ?
C32 C33 1.497(9) . ?
C31 H31 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.385(10) . ?
C36 H36 0.9300 . ?
C36 C35 1.387(10) . ?
C35 N1 1.408(9) . ?
N1 H1 0.8599 . ?
N1 C37 1.438(11) . ?
C39 H39 0.9300 . ?
C39 C38 1.378(13) . ?
C39 C40 1.389(14) . ?
C38 C42 1.375(14) . ?
C38 C37 1.516(14) . ?
C42 H42 0.9300 . ?
C42 C41 1.388(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
N2 C41 1.350(14) . ?
N2 C40 1.338(13) . ?
C41 H41 0.9300 . ?
C40 H40 0.9300 . ?
C21 C20 1.413(11) . ?
C21 C22 1.405(11) . ?
C21 N3 1.390(10) . ?
C18 C20 1.379(10) . ?
C18 C17 1.399(10) . ?
C20 H20 0.9300 . ?
C16 C22 1.390(11) . ?
C16 C17 1.393(10) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.385(14) . ?
C25 C26 1.383(14) . ?
N3 H3 0.8600 . ?
N3 C23 1.447(12) . ?
C24 C23 1.515(13) . ?
C24 C28 1.393(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C17 H17 0.9300 . ?
N4 C27 1.336(14) . ?
N4 C26 1.329(13) . ?
C28 H28 0.9300 . ?
C28 C27 1.378(14) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C1 C2 1.481(10) . ?
C5 C4 1.505(10) . ?
N5 H5 0.8600 . ?
N5 C7 1.387(10) . ?
N5 C9 1.446(11) . ?
C2 C8 1.406(10) . ?
C2 C3 1.404(10) . ?
C4 C3 1.393(10) . ?
C4 C6 1.388(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.390(10) . ?
C3 H3A 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.410(10) . ?
C10 C11 1.376(14) . ?
C10 C9 1.518(12) . ?
C10 C14 1.367(14) . ?
N6 C13 1.317(14) . ?
N6 C12 1.318(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.346(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?

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
O9 Ho1 O12 168.1(2) . 4_564 ?
O9 Ho1 O8 83.9(2) . . ?
O9 Ho1 O7 87.70(19) . . ?
O9 Ho1 O14 92.90(19) . . ?
O9 Ho1 C19 86.1(2) . . ?
O12 Ho1 O8 84.4(2) 4_564 . ?
O12 Ho1 O7 83.28(19) 4_564 . ?
O12 Ho1 O14 85.71(19) 4_564 . ?
O12 Ho1 C19 82.3(2) 4_564 . ?
O8 Ho1 C19 26.42(18) . . ?
O7 Ho1 O8 53.58(16) . . ?
O7 Ho1 C19 27.18(19) . . ?
O14 Ho1 O8 70.74(17) . . ?
O14 Ho1 O7 123.94(18) . . ?
O14 Ho1 C19 96.87(19) . . ?
O11 Ho1 O9 98.9(2) 3_664 . ?
O11 Ho1 O12 87.2(2) 3_664 4_564 ?
O11 Ho1 O8 133.15(18) 3_664 . ?
O11 Ho1 O7 79.69(18) 3_664 . ?
O11 Ho1 O14 154.16(19) 3_664 . ?
O11 Ho1 C19 106.7(2) 3_664 . ?
O10 Ho1 O9 85.7(2) 2_654 . ?
O10 Ho1 O12 105.7(2) 2_654 4_564 ?
O10 Ho1 O8 147.99(19) 2_654 . ?
O10 Ho1 O7 155.79(18) 2_654 . ?
O10 Ho1 O14 79.69(18) 2_654 . ?
O10 Ho1 O11 78.39(19) 2_654 3_664 ?
O10 Ho1 C19 170.9(2) 2_654 . ?
O1 Ho2 O6 79.89(19) . . ?
O1 Ho2 O4 99.8(2) . 3_775 ?
O1 Ho2 O2 84.7(2) . 2_754 ?
O1 Ho2 O13 149.5(2) . . ?
O1 Ho2 O5 134.0(2) . . ?
O1 Ho2 O3 78.5(2) . 4_575 ?
O1 Ho2 C15 107.1(2) . . ?
O6 Ho2 C15 27.64(19) . . ?
O4 Ho2 O6 96.5(2) 3_775 . ?
O4 Ho2 O13 96.2(2) 3_775 . ?
O4 Ho2 O5 86.3(2) 3_775 . ?
O4 Ho2 C15 96.3(2) 3_775 . ?
O2 Ho2 O6 76.5(2) 2_754 . ?
O2 Ho2 O4 171.0(2) 2_754 3_775 ?
O2 Ho2 O13 83.4(2) 2_754 . ?
O2 Ho2 O5 85.0(2) 2_754 . ?
O2 Ho2 C15 74.8(2) 2_754 . ?
O13 Ho2 O6 123.98(19) . . ?
O13 Ho2 O5 72.60(19) . . ?
O13 Ho2 C15 96.7(2) . . ?
O5 Ho2 O6 54.15(17) . . ?
O5 Ho2 C15 27.33(19) . . ?
O3 Ho2 O6 158.4(2) 4_575 . ?
O3 Ho2 O4 87.0(2) 4_575 3_775 ?
O3 Ho2 O2 101.6(2) 4_575 2_754 ?
O3 Ho2 O13 76.5(2) 4_575 . ?
O3 Ho2 O5 147.4(2) 4_575 . ?
O3 Ho2 C15 172.8(2) 4_575 . ?
C1 O1 Ho2 177.6(5) . . ?
C15 O6 Ho2 89.9(4) . . ?
C5 O4 Ho2 125.9(5) . 3_774 ?
C29 O9 Ho1 127.1(5) . . ?
C1 O2 Ho2 130.0(5) . 4_575 ?
C33 O12 Ho1 123.5(5) . 2_655 ?
C15 O5 Ho2 92.5(4) . . ?
C5 O3 Ho2 160.8(6) . 2_754 ?
C19 O8 Ho1 91.1(4) . . ?
C19 O7 Ho1 95.5(4) . . ?
C33 O11 Ho1 172.1(5) . 3_665 ?
O8 C19 Ho1 62.4(4) . . ?
O8 C19 O7 119.7(6) . . ?
O8 C19 C18 122.2(6) . . ?
O7 C19 Ho1 57.4(3) . . ?
O7 C19 C18 118.1(6) . . ?
C18 C19 Ho1 174.4(5) . . ?
O6 C15 Ho2 62.4(4) . . ?
O6 C15 C16 120.5(7) . . ?
O5 C15 Ho2 60.2(4) . . ?
O5 C15 O6 119.8(7) . . ?
O5 C15 C16 119.4(6) . . ?
C16 C15 Ho2 157.8(5) . . ?
C29 O10 Ho1 162.4(5) . 4_565 ?
O9 C29 O10 123.9(7) . . ?
O9 C29 C30 118.0(6) . . ?
O10 C29 C30 118.0(6) . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 C36 120.1(6) . . ?
C36 C30 C29 119.7(6) . . ?
C31 C32 C34 119.8(6) . . ?
C31 C32 C33 120.7(6) . . ?
C34 C32 C33 119.4(6) . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C34 H34 120.1 . . ?
C35 C34 C32 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C30 C36 H36 119.6 . . ?
C35 C36 C30 120.8(7) . . ?
C35 C36 H36 119.6 . . ?
C34 C35 C36 119.5(6) . . ?
C34 C35 N1 121.2(7) . . ?
C36 C35 N1 119.3(7) . . ?
C35 N1 H1 109.2 . . ?
C35 N1 C37 122.7(7) . . ?
C37 N1 H1 109.1 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(10) . . ?
C40 C39 H39 120.1 . . ?
C39 C38 C37 120.0(9) . . ?
C42 C38 C39 117.0(10) . . ?
C42 C38 C37 122.9(9) . . ?
C38 C42 H42 119.5 . . ?
C38 C42 C41 121.0(11) . . ?
C41 C42 H42 119.5 . . ?
N1 C37 C38 114.6(8) . . ?
N1 C37 H37A 108.6 . . ?
N1 C37 H37B 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C40 N2 C41 117.1(10) . . ?
C42 C41 H41 119.1 . . ?
N2 C41 C42 121.8(11) . . ?
N2 C41 H41 119.1 . . ?
C39 C40 H40 118.4 . . ?
N2 C40 C39 123.3(9) . . ?
N2 C40 H40 118.4 . . ?
C22 C21 C20 117.9(7) . . ?
N3 C21 C20 117.9(7) . . ?
N3 C21 C22 124.1(7) . . ?
C20 C18 C19 120.4(6) . . ?
C20 C18 C17 120.8(7) . . ?
C17 C18 C19 118.8(6) . . ?
C21 C20 H20 119.6 . . ?
C18 C20 C21 120.9(7) . . ?
C18 C20 H20 119.6 . . ?
C22 C16 C15 121.4(7) . . ?
C22 C16 C17 120.7(7) . . ?
C17 C16 C15 117.8(7) . . ?
C21 C22 H22 119.6 . . ?
C16 C22 C21 120.8(7) . . ?
C16 C22 H22 119.6 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.6(9) . . ?
C21 N3 H3 118.6 . . ?
C21 N3 C23 122.9(9) . . ?
C23 N3 H3 118.6 . . ?
C25 C24 C23 123.4(8) . . ?
C25 C24 C28 116.4(9) . . ?
C28 C24 C23 120.2(9) . . ?
N3 C23 C24 116.6(9) . . ?
N3 C23 H23A 108.1 . . ?
N3 C23 H23B 108.1 . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.9(7) . . ?
C16 C17 H17 120.6 . . ?
C26 N4 C27 117.1(9) . . ?
C24 C28 H28 120.3 . . ?
C27 C28 C24 119.4(10) . . ?
C27 C28 H28 120.3 . . ?
N4 C27 C28 123.8(9) . . ?
N4 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C25 C26 H26 118.7 . . ?
N4 C26 C25 122.6(10) . . ?
N4 C26 H26 118.7 . . ?
O12 C33 O11 122.7(7) . . ?
O12 C33 C32 117.9(6) . . ?
O11 C33 C32 119.4(6) . . ?
O1 C1 O2 122.6(7) . . ?
O1 C1 C2 119.7(7) . . ?
O2 C1 C2 117.7(7) . . ?
O4 C5 O3 124.4(7) . . ?
O4 C5 C4 117.6(7) . . ?
O3 C5 C4 118.0(7) . . ?
C7 N5 H5 119.3 . . ?
C7 N5 C9 121.3(7) . . ?
C9 N5 H5 119.3 . . ?
C8 C2 C1 119.7(7) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 C8 119.5(7) . . ?
C3 C4 C5 119.3(6) . . ?
C6 C4 C5 120.2(6) . . ?
C6 C4 C3 120.5(6) . . ?
C2 C8 H8 119.8 . . ?
C7 C8 C2 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3A 120.0 . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C7 120.0(7) . . ?
C7 C6 H6 120.0 . . ?
N5 C7 C8 118.0(7) . . ?
N5 C7 C6 122.4(7) . . ?
C8 C7 C6 119.6(7) . . ?
C11 C10 C9 120.7(9) . . ?
C14 C10 C11 117.5(9) . . ?
C14 C10 C9 121.8(10) . . ?
C12 N6 C13 117.3(9) . . ?
N6 C13 H13 118.2 . . ?
N6 C13 C14 123.5(10) . . ?
C14 C13 H13 118.2 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(10) . . ?
C12 C11 H11 120.9 . . ?
N5 C9 C10 110.7(8) . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N6 C12 C11 123.1(10) . . ?
N6 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C10 C14 H14 119.8 . . ?
C13 C14 C10 120.4(11) . . ?
C13 C14 H14 119.8 . . ?

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
Ho1 O9 C29 O10 9.7(11) . . . . ?
Ho1 O9 C29 C30 -170.9(4) . . . . ?
Ho1 O12 C33 O11 -3.8(10) 2_655 . . . ?
Ho1 O12 C33 C32 177.9(4) 2_655 . . . ?
Ho1 O8 C19 O7 -3.3(7) . . . . ?
Ho1 O8 C19 C18 176.3(6) . . . . ?
Ho1 O7 C19 O8 3.5(7) . . . . ?
Ho1 O7 C19 C18 -176.2(5) . . . . ?
Ho1 O10 C29 O9 -103.4(16) 4_565 . . . ?
Ho1 O10 C29 C30 77.3(18) 4_565 . . . ?
Ho2 O6 C15 O5 19.0(7) . . . . ?
Ho2 O6 C15 C16 -154.8(6) . . . . ?
Ho2 O4 C5 O3 2.8(11) 3_774 . . . ?
Ho2 O4 C5 C4 -176.5(5) 3_774 . . . ?
Ho2 O2 C1 O1 2.5(11) 4_575 . . . ?
Ho2 O2 C1 C2 -175.1(5) 4_575 . . . ?
Ho2 O5 C15 O6 -19.4(7) . . . . ?
Ho2 O5 C15 C16 154.4(6) . . . . ?
Ho2 O3 C5 O4 -109.4(17) 2_754 . . . ?
Ho2 O3 C5 C4 70(2) 2_754 . . . ?
Ho2 C15 C16 C22 -80.8(16) . . . . ?
Ho2 C15 C16 C17 96.7(14) . . . . ?
O1 C1 C2 C8 171.7(7) . . . . ?
O1 C1 C2 C3 -8.8(11) . . . . ?
O6 C15 C16 C22 10.4(11) . . . . ?
O6 C15 C16 C17 -172.1(7) . . . . ?
O4 C5 C4 C3 149.6(7) . . . . ?
O4 C5 C4 C6 -31.2(11) . . . . ?
O9 C29 C30 C31 163.3(7) . . . . ?
O9 C29 C30 C36 -17.0(10) . . . . ?
O2 C1 C2 C8 -10.5(11) . . . . ?
O2 C1 C2 C3 169.0(7) . . . . ?
O5 C15 C16 C22 -163.5(7) . . . . ?
O5 C15 C16 C17 14.0(11) . . . . ?
O3 C5 C4 C3 -29.7(11) . . . . ?
O3 C5 C4 C6 149.5(7) . . . . ?
O8 C19 C18 C20 -1.3(11) . . . . ?
O8 C19 C18 C17 -178.8(7) . . . . ?
O7 C19 C18 C20 178.3(7) . . . . ?
O7 C19 C18 C17 0.8(10) . . . . ?
C19 C18 C20 C21 -178.7(8) . . . . ?
C19 C18 C17 C16 176.7(7) . . . . ?
C15 C16 C22 C21 177.3(8) . . . . ?
C15 C16 C17 C18 -176.1(7) . . . . ?
O10 C29 C30 C31 -17.3(10) . . . . ?
O10 C29 C30 C36 162.4(7) . . . . ?
C29 C30 C31 C32 178.4(6) . . . . ?
C29 C30 C36 C35 -177.6(7) . . . . ?
C30 C36 C35 C34 -0.9(13) . . . . ?
C30 C36 C35 N1 -178.4(8) . . . . ?
C32 C34 C35 C36 -1.1(13) . . . . ?
C32 C34 C35 N1 176.3(8) . . . . ?
C31 C30 C36 C35 2.2(12) . . . . ?
C31 C32 C34 C35 1.9(12) . . . . ?
C31 C32 C33 O12 158.4(7) . . . . ?
C31 C32 C33 O11 -20.0(10) . . . . ?
C34 C32 C31 C30 -0.7(11) . . . . ?
C34 C32 C33 O12 -23.2(10) . . . . ?
C34 C32 C33 O11 158.3(7) . . . . ?
C34 C35 N1 C37 8.7(14) . . . . ?
C36 C30 C31 C32 -1.3(11) . . . . ?
C36 C35 N1 C37 -173.8(9) . . . . ?
C35 N1 C37 C38 69.2(12) . . . . ?
C39 C38 C42 C41 0.8(14) . . . . ?
C39 C38 C37 N1 -127.8(9) . . . . ?
C38 C39 C40 N2 -1.2(16) . . . . ?
C38 C42 C41 N2 0.1(16) . . . . ?
C42 C38 C37 N1 55.2(11) . . . . ?
C37 C38 C42 C41 177.8(9) . . . . ?
C41 N2 C40 C39 2.1(16) . . . . ?
C40 C39 C38 C42 -0.2(14) . . . . ?
C40 C39 C38 C37 -177.4(9) . . . . ?
C40 N2 C41 C42 -1.5(16) . . . . ?
C21 N3 C23 C24 -84.2(13) . . . . ?
C20 C21 C22 C16 -1.8(13) . . . . ?
C20 C21 N3 C23 -158.7(9) . . . . ?
C20 C18 C17 C16 -0.8(11) . . . . ?
C22 C21 C20 C18 2.5(13) . . . . ?
C22 C21 N3 C23 23.1(15) . . . . ?
C22 C16 C17 C18 1.4(11) . . . . ?
C25 C24 C23 N3 2.7(15) . . . . ?
C25 C24 C28 C27 0.5(15) . . . . ?
N3 C21 C20 C18 -175.8(8) . . . . ?
N3 C21 C22 C16 176.4(9) . . . . ?
C24 C25 C26 N4 -1.8(18) . . . . ?
C24 C28 C27 N4 -0.5(17) . . . . ?
C23 C24 C28 C27 -178.9(10) . . . . ?
C17 C18 C20 C21 -1.2(12) . . . . ?
C17 C16 C22 C21 -0.1(12) . . . . ?
C28 C24 C23 N3 -178.0(9) . . . . ?
C27 N4 C26 C25 1.8(17) . . . . ?
C26 C25 C24 C23 180.0(11) . . . . ?
C26 C25 C24 C28 0.6(16) . . . . ?
C26 N4 C27 C28 -0.6(17) . . . . ?
C33 C32 C31 C30 177.7(6) . . . . ?
C33 C32 C34 C35 -176.4(7) . . . . ?
C1 C2 C8 C7 -178.3(7) . . . . ?
C1 C2 C3 C4 177.4(7) . . . . ?
C5 C4 C3 C2 179.9(7) . . . . ?
C5 C4 C6 C7 -176.6(7) . . . . ?
C2 C8 C7 N5 179.9(8) . . . . ?
C2 C8 C7 C6 1.1(12) . . . . ?
C4 C6 C7 N5 177.9(8) . . . . ?
C4 C6 C7 C8 -3.5(12) . . . . ?
C8 C2 C3 C4 -3.1(11) . . . . ?
C3 C2 C8 C7 2.1(11) . . . . ?
C3 C4 C6 C7 2.5(12) . . . . ?
C6 C4 C3 C2 0.8(11) . . . . ?
C7 N5 C9 C10 -165.5(9) . . . . ?
C10 C11 C12 N6 -0.6(17) . . . . ?
N6 C13 C14 C10 2.0(19) . . . . ?
C13 N6 C12 C11 -0.5(17) . . . . ?
C11 C10 C9 N5 -56.2(14) . . . . ?
C11 C10 C14 C13 -3.1(17) . . . . ?
C9 N5 C7 C8 161.9(10) . . . . ?
C9 N5 C7 C6 -19.4(15) . . . . ?
C9 C10 C11 C12 -177.2(10) . . . . ?
C9 C10 C14 C13 176.5(11) . . . . ?
C12 N6 C13 C14 -0.2(18) . . . . ?
C14 C10 C11 C12 2.4(15) . . . . ?
C14 C10 C9 N5 124.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
