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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_83
_database_code_depnum_ccdc_archive 'CCDC 1869920'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H70 N4 O16 Sm2, 2(C3 H7 N O)'
_chemical_formula_sum            'C86 H84 N6 O18 Sm2'
_chemical_formula_weight         1790.29
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4105(6)
_cell_length_b                   13.5390(7)
_cell_length_c                   15.3325(8)
_cell_angle_alpha                88.783(4)
_cell_angle_beta                 68.821(5)
_cell_angle_gamma                68.650(5)
_cell_volume                     2040.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.91208
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15334
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.186
_diffrn_reflns_theta_min         2.955
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7910
_reflns_number_total             10178
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10178
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups, All N(H) groups, All O(H) groups
2. Restrained distances
 N3-C42 \\sim N3-C43
 with sigma of 0.02
 C41-C43 \\sim C41-C42 \\sim C43-C42
 with sigma of 0.02
3. Rigid bond restraints
 C41, C42, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Sof(O9')=Sof(C42')=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43')=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C41')=Sof(H41B)=Sof(N3')=1-FVAR(1)
 Sof(N3)=Sof(O9)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(C41)=Sof(H41A)=FVAR(1)
6.a Riding coordinates:
 O8(H8B)
6.b Me refined with riding coordinates:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C42'(H42D,H42E,H42F), C43'(H43D,H43E,H43F)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8A), C10(H10A), C13(H13A), C14(H14A), C15(H15A), C17(H17A), C18(H18A),
 C19(H19A), C20(H20A), C21(H21A), C22(H22A), C23(H23A), C24(H24A), C25(H25A),
 C26(H26A), C27(H27A), C28(H28A), C29(H29A), C30(H30A), C31(H31A), C32(H32A),
 C33(H33A), C34(H34A), C35(H35A), C38(H38A), C39(H39A), C40(H40A), N1(H1A),
 C41(H41A), C41'(H41B)
;
_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
Sm1 Sm 0.53545(2) 0.58243(2) 0.38790(2) 0.04232(6) Uani 1 1 d . . . . .
O2 O 0.6239(2) 0.45872(17) 0.24557(15) 0.0473(5) Uani 1 1 d . . . . .
O1 O 0.4732(2) 0.44113(19) 0.45311(15) 0.0533(6) Uani 1 1 d . . . . .
O3 O 0.6203(2) 0.66565(17) 0.25825(15) 0.0515(6) Uani 1 1 d . . . . .
O7 O 0.3820(2) 0.30529(19) 0.54760(16) 0.0541(6) Uani 1 1 d . . . . .
O5 O 0.3489(2) 0.6061(2) 0.34237(17) 0.0610(7) Uani 1 1 d . . . . .
O6 O 0.7719(2) 0.4616(2) 0.35478(18) 0.0660(7) Uani 1 1 d . . . . .
O4 O 0.3451(2) 0.7353(2) 0.47648(18) 0.0686(7) Uani 1 1 d . . . . .
O8 O 0.4369(3) 0.2752(2) 0.26540(18) 0.0802(8) Uani 1 1 d . . . . .
H8B H 0.4468 0.2695 0.2078 0.096 Uiso 1 1 d R . . . .
C1 C 0.4101(3) 0.2975(3) 0.4599(2) 0.0447(8) Uani 1 1 d . . . . .
C2 C 0.7089(3) 0.4517(2) 0.1650(2) 0.0397(7) Uani 1 1 d . . . . .
C3 C 0.7005(3) 0.6373(2) 0.1732(2) 0.0404(7) Uani 1 1 d . . . . .
C4 C 0.2242(3) 0.6646(3) 0.3688(2) 0.0471(8) Uani 1 1 d . . . . .
C5 C 0.7681(3) 0.3471(2) 0.1028(2) 0.0434(7) Uani 1 1 d . . . . .
C6 C 0.3956(3) 0.2097(3) 0.4130(2) 0.0490(8) Uani 1 1 d . . . . .
C7 C 0.2209(4) 0.7798(3) 0.4917(2) 0.0499(8) Uani 1 1 d . . . . .
C8 C 0.7520(3) 0.5340(2) 0.1268(2) 0.0470(8) Uani 1 1 d . . . . .
H8A H 0.8193 0.5184 0.0666 0.056 Uiso 1 1 calc R . . . .
C9 C 0.1481(3) 0.6344(3) 0.3188(2) 0.0477(8) Uani 1 1 d . . . . .
C10 C 0.1585(3) 0.7496(3) 0.4405(3) 0.0555(9) Uani 1 1 d . . . . .
H10A H 0.0665 0.7890 0.4551 0.067 Uiso 1 1 calc R . . . .
C11 C 0.7375(3) 0.7237(3) 0.1211(2) 0.0456(8) Uani 1 1 d . . . . .
C12 C 0.1414(4) 0.8702(3) 0.5712(3) 0.0549(9) Uani 1 1 d . . . . .
C13 C 0.2183(4) 0.5476(3) 0.2499(3) 0.0574(9) Uani 1 1 d . . . . .
H13A H 0.3108 0.5100 0.2351 0.069 Uiso 1 1 calc R . . . .
C14 C 0.8508(4) 0.4449(3) 0.3942(3) 0.0616(10) Uani 1 1 d . . . . .
H14A H 0.8205 0.4861 0.4516 0.074 Uiso 1 1 calc R . . . .
C15 C 0.7680(4) 0.2562(3) 0.1447(3) 0.0660(11) Uani 1 1 d . . . . .
H15A H 0.7309 0.2603 0.2100 0.079 Uiso 1 1 calc R . . . .
C16 C 0.4113(4) 0.1998(3) 0.3186(3) 0.0581(9) Uani 1 1 d . . . . .
C17 C 0.6944(4) 0.8217(3) 0.1721(3) 0.0619(10) Uani 1 1 d . . . . .
H17A H 0.6487 0.8310 0.2371 0.074 Uiso 1 1 calc R . . . .
C18 C -0.0533(4) 0.6579(4) 0.2902(3) 0.0721(12) Uani 1 1 d . . . . .
H18A H -0.1454 0.6958 0.3039 0.086 Uiso 1 1 calc R . . . .
C19 C 0.0175(4) 0.5710(4) 0.2225(3) 0.0704(12) Uani 1 1 d . . . . .
H19A H -0.0262 0.5496 0.1903 0.084 Uiso 1 1 calc R . . . .
C20 C 0.1532(4) 0.5155(3) 0.2025(3) 0.0671(11) Uani 1 1 d . . . . .
H20A H 0.2017 0.4561 0.1568 0.081 Uiso 1 1 calc R . . . .
C21 C 0.0111(4) 0.6896(3) 0.3382(3) 0.0630(10) Uani 1 1 d . . . . .
H21A H -0.0382 0.7488 0.3842 0.076 Uiso 1 1 calc R . . . .
C22 C 0.8253(4) 0.3372(3) 0.0062(3) 0.0664(11) Uani 1 1 d . . . . .
H22A H 0.8274 0.3977 -0.0232 0.080 Uiso 1 1 calc R . . . .
C23 C 0.2091(5) 0.8945(3) 0.6195(3) 0.0840(14) Uani 1 1 d . . . . .
H23A H 0.3013 0.8544 0.6037 0.101 Uiso 1 1 calc R . . . .
C24 C 0.8058(4) 0.7122(3) 0.0257(3) 0.0744(12) Uani 1 1 d . . . . .
H24A H 0.8364 0.6467 -0.0100 0.089 Uiso 1 1 calc R . . . .
C25 C 0.3976(4) 0.1141(4) 0.2819(3) 0.0812(13) Uani 1 1 d . . . . .
H25A H 0.4059 0.1078 0.2195 0.097 Uiso 1 1 calc R . . . .
C26 C 0.7183(5) 0.9064(3) 0.1277(4) 0.0818(13) Uani 1 1 d . . . . .
H26A H 0.6893 0.9719 0.1630 0.098 Uiso 1 1 calc R . . . .
C27 C 0.3682(4) 0.1318(3) 0.4681(3) 0.0743(12) Uani 1 1 d . . . . .
H27A H 0.3575 0.1376 0.5311 0.089 Uiso 1 1 calc R . . . .
C28 C 0.8798(5) 0.2396(3) -0.0485(3) 0.0808(13) Uani 1 1 d . . . . .
H28A H 0.9172 0.2349 -0.1139 0.097 Uiso 1 1 calc R . . . .
C29 C 0.8786(5) 0.1511(3) -0.0068(3) 0.0792(13) Uani 1 1 d . . . . .
H29A H 0.9153 0.0853 -0.0434 0.095 Uiso 1 1 calc R . . . .
C30 C 0.7846(5) 0.8938(4) 0.0322(4) 0.0880(14) Uani 1 1 d . . . . .
H30A H 0.7985 0.9513 0.0020 0.106 Uiso 1 1 calc R . . . .
C31 C 0.8298(5) 0.7979(4) -0.0183(3) 0.0965(16) Uani 1 1 d . . . . .
H31A H 0.8774 0.7889 -0.0832 0.116 Uiso 1 1 calc R . . . .
C32 C 0.3715(5) 0.0376(4) 0.3384(4) 0.0999(17) Uani 1 1 d . . . . .
H32A H 0.3638 -0.0205 0.3131 0.120 Uiso 1 1 calc R . . . .
C33 C 0.8237(5) 0.1580(3) 0.0890(4) 0.0864(14) Uani 1 1 d . . . . .
H33A H 0.8234 0.0967 0.1175 0.104 Uiso 1 1 calc R . . . .
C34 C 0.0057(4) 0.9316(3) 0.5957(3) 0.0785(13) Uani 1 1 d . . . . .
H34A H -0.0412 0.9176 0.5622 0.094 Uiso 1 1 calc R . . . .
C35 C 0.1410(6) 0.9789(4) 0.6922(4) 0.117(2) Uani 1 1 d . . . . .
H35A H 0.1881 0.9954 0.7244 0.140 Uiso 1 1 calc R . . . .
C36 C 1.0264(5) 0.3071(4) 0.2754(3) 0.0910(15) Uani 1 1 d . . . . .
H36A H 1.1186 0.2596 0.2625 0.109 Uiso 1 1 calc R . . . .
H36B H 0.9718 0.2661 0.2798 0.109 Uiso 1 1 calc R . . . .
H36C H 1.0239 0.3506 0.2253 0.109 Uiso 1 1 calc R . . . .
C37 C 1.0644(4) 0.3641(4) 0.4124(4) 0.0998(17) Uani 1 1 d . . . . .
H37A H 1.1510 0.3079 0.3789 0.120 Uiso 1 1 calc R . . . .
H37B H 1.0765 0.4302 0.4163 0.120 Uiso 1 1 calc R . . . .
H37C H 1.0254 0.3474 0.4749 0.120 Uiso 1 1 calc R . . . .
C38 C 0.3569(6) 0.0458(4) 0.4299(4) 0.0988(16) Uani 1 1 d . . . . .
H38A H 0.3392 -0.0063 0.4669 0.119 Uiso 1 1 calc R . . . .
C39 C 0.0062(7) 1.0373(4) 0.7166(4) 0.112(2) Uani 1 1 d . . . . .
H39A H -0.0390 1.0932 0.7657 0.135 Uiso 1 1 calc R . . . .
C40 C -0.0624(5) 1.0140(4) 0.6693(4) 0.0962(16) Uani 1 1 d . . . . .
H40A H -0.1550 1.0533 0.6863 0.115 Uiso 1 1 calc R . . . .
N1 N 0.4538(3) 0.3654(2) 0.40971(18) 0.0494(7) Uani 1 1 d . . . . .
H1A H 0.4699 0.3622 0.3503 0.059 Uiso 1 1 calc R . . . .
N2 N 0.9741(3) 0.3742(3) 0.3628(2) 0.0628(9) Uani 1 1 d . . . . .
N3 N 0.5611(12) 0.2242(8) -0.0610(7) 0.078(3) Uani 0.600(8) 1 d D . P A 1
O9 O 0.4769(13) 0.2189(12) 0.0916(10) 0.125(4) Uani 0.600(8) 1 d . . P A 1
C42 C 0.6158(14) 0.2816(10) -0.1427(8) 0.137(6) Uani 0.600(8) 1 d D U P A 1
H42A H 0.6533 0.2356 -0.2009 0.165 Uiso 0.600(8) 1 calc R . P A 1
H42B H 0.5432 0.3455 -0.1438 0.165 Uiso 0.600(8) 1 calc R . P A 1
H42C H 0.6854 0.3001 -0.1349 0.165 Uiso 0.600(8) 1 calc R . P A 1
C43 C 0.5780(9) 0.1149(6) -0.0804(6) 0.111(3) Uani 0.600(8) 1 d D U P A 1
H43A H 0.6205 0.0932 -0.1472 0.133 Uiso 0.600(8) 1 calc R . P A 1
H43B H 0.6341 0.0694 -0.0500 0.133 Uiso 0.600(8) 1 calc R . P A 1
H43C H 0.4907 0.1095 -0.0567 0.133 Uiso 0.600(8) 1 calc R . P A 1
C41 C 0.5027(12) 0.2777(9) 0.0291(8) 0.102(3) Uani 0.600(8) 1 d D U P A 1
H41A H 0.4845 0.3498 0.0421 0.122 Uiso 0.600(8) 1 calc R . P A 1
O9' O 0.4178(17) 0.2670(19) 0.0994(14) 0.120(7) Uani 0.400(8) 1 d . . P A 2
C42' C 0.5236(16) 0.3768(13) -0.0384(14) 0.142(6) Uani 0.400(8) 1 d . . P A 2
H42D H 0.5615 0.4005 -0.0977 0.170 Uiso 0.400(8) 1 calc R . P A 2
H42E H 0.4283 0.4202 -0.0090 0.170 Uiso 0.400(8) 1 calc R . P A 2
H42F H 0.5689 0.3830 0.0019 0.170 Uiso 0.400(8) 1 calc R . P A 2
C43' C 0.608(2) 0.2226(17) -0.1418(15) 0.125(6) Uani 0.400(8) 1 d . . P A 2
H43D H 0.6316 0.2720 -0.1837 0.150 Uiso 0.400(8) 1 calc R . P A 2
H43E H 0.6889 0.1638 -0.1456 0.150 Uiso 0.400(8) 1 calc R . P A 2
H43F H 0.5507 0.1965 -0.1596 0.150 Uiso 0.400(8) 1 calc R . P A 2
C41' C 0.499(2) 0.2217(17) 0.0135(14) 0.117(6) Uani 0.400(8) 1 d . . P A 2
H41B H 0.5291 0.1479 0.0009 0.140 Uiso 0.400(8) 1 calc R . P A 2
N3' N 0.5405(19) 0.2724(14) -0.0532(14) 0.087(4) Uani 0.400(8) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Sm1 4.0536(4) 2_666 ?
Sm1 O2 2.433(2) . ?
Sm1 O1 2.358(2) . ?
Sm1 O1 2.423(2) 2_666 ?
Sm1 O3 2.338(2) . ?
Sm1 O7 2.440(2) 2_666 ?
Sm1 O5 2.386(2) . ?
Sm1 O6 2.458(2) . ?
Sm1 O4 2.358(2) . ?
O2 C2 1.244(4) . ?
O1 Sm1 2.423(2) 2_666 ?
O1 N1 1.358(3) . ?
O3 C3 1.260(4) . ?
O7 Sm1 2.441(2) 2_666 ?
O7 C1 1.262(4) . ?
O5 C4 1.261(4) . ?
O6 C14 1.212(4) . ?
O4 C7 1.253(4) . ?
O8 H8B 0.8499 . ?
O8 C16 1.341(5) . ?
C1 C6 1.491(4) . ?
C1 N1 1.309(4) . ?
C2 C5 1.505(4) . ?
C2 C8 1.410(4) . ?
C3 C8 1.397(4) . ?
C3 C11 1.503(4) . ?
C4 C9 1.504(4) . ?
C4 C10 1.387(5) . ?
C5 C15 1.376(5) . ?
C5 C22 1.373(5) . ?
C6 C16 1.397(5) . ?
C6 C27 1.390(5) . ?
C7 C10 1.386(5) . ?
C7 C12 1.504(5) . ?
C8 H8A 0.9300 . ?
C9 C13 1.377(5) . ?
C9 C21 1.384(4) . ?
C10 H10A 0.9300 . ?
C11 C17 1.380(5) . ?
C11 C24 1.367(5) . ?
C12 C23 1.364(5) . ?
C12 C34 1.373(5) . ?
C13 H13A 0.9300 . ?
C13 C20 1.380(5) . ?
C14 H14A 0.9300 . ?
C14 N2 1.294(4) . ?
C15 H15A 0.9300 . ?
C15 C33 1.393(5) . ?
C16 C25 1.382(5) . ?
C17 H17A 0.9300 . ?
C17 C26 1.382(5) . ?
C18 H18A 0.9300 . ?
C18 C19 1.366(6) . ?
C18 C21 1.379(5) . ?
C19 H19A 0.9300 . ?
C19 C20 1.370(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C22 C28 1.382(5) . ?
C23 H23A 0.9300 . ?
C23 C35 1.391(6) . ?
C24 H24A 0.9300 . ?
C24 C31 1.394(5) . ?
C25 H25A 0.9300 . ?
C25 C32 1.381(7) . ?
C26 H26A 0.9300 . ?
C26 C30 1.365(6) . ?
C27 H27A 0.9300 . ?
C27 C38 1.381(6) . ?
C28 H28A 0.9300 . ?
C28 C29 1.348(6) . ?
C29 H29A 0.9300 . ?
C29 C33 1.363(6) . ?
C30 H30A 0.9300 . ?
C30 C31 1.348(6) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C32 C38 1.354(7) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C34 C40 1.382(5) . ?
C35 H35A 0.9300 . ?
C35 C39 1.357(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 N2 1.434(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 N2 1.456(5) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C39 C40 1.356(7) . ?
C40 H40A 0.9300 . ?
N1 H1A 0.8600 . ?
N3 C42 1.520(10) . ?
N3 C43 1.443(9) . ?
N3 C41 1.380(16) . ?
O9 C41 1.255(19) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C41 H41A 0.9300 . ?
O9' C41' 1.31(3) . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C42' N3' 1.37(2) . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?
C43' N3' 1.34(3) . ?
C41' H41B 0.9300 . ?
C41' N3' 1.26(3) . ?

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
O2 Sm1 Sm1 107.92(5) . 2_666 ?
O2 Sm1 O7 135.79(8) . 2_666 ?
O2 Sm1 O6 69.37(8) . . ?
O1 Sm1 Sm1 32.50(5) . 2_666 ?
O1 Sm1 Sm1 31.52(5) 2_666 2_666 ?
O1 Sm1 O2 79.83(7) . . ?
O1 Sm1 O2 133.36(7) 2_666 . ?
O1 Sm1 O1 64.02(8) . 2_666 ?
O1 Sm1 O7 128.21(7) . 2_666 ?
O1 Sm1 O7 64.61(7) 2_666 2_666 ?
O1 Sm1 O5 79.27(8) . . ?
O1 Sm1 O6 79.60(8) 2_666 . ?
O1 Sm1 O6 86.64(9) . . ?
O3 Sm1 Sm1 168.56(6) . 2_666 ?
O3 Sm1 O2 71.74(7) . . ?
O3 Sm1 O1 141.90(8) . 2_666 ?
O3 Sm1 O1 151.22(7) . . ?
O3 Sm1 O7 77.75(8) . 2_666 ?
O3 Sm1 O5 88.15(9) . . ?
O3 Sm1 O6 87.49(8) . . ?
O3 Sm1 O4 96.81(9) . . ?
O7 Sm1 Sm1 95.94(5) 2_666 2_666 ?
O7 Sm1 O6 78.21(8) 2_666 . ?
O5 Sm1 Sm1 102.78(7) . 2_666 ?
O5 Sm1 O2 73.10(7) . . ?
O5 Sm1 O1 123.46(8) . 2_666 ?
O5 Sm1 O7 137.50(8) . 2_666 ?
O5 Sm1 O6 141.65(9) . . ?
O6 Sm1 Sm1 81.84(6) . 2_666 ?
O4 Sm1 Sm1 90.27(7) . 2_666 ?
O4 Sm1 O2 141.25(8) . . ?
O4 Sm1 O1 102.72(9) . . ?
O4 Sm1 O1 78.08(8) . 2_666 ?
O4 Sm1 O7 72.58(8) . 2_666 ?
O4 Sm1 O5 69.57(8) . . ?
O4 Sm1 O6 148.75(9) . . ?
C2 O2 Sm1 132.4(2) . . ?
Sm1 O1 Sm1 115.97(8) . 2_666 ?
N1 O1 Sm1 115.78(18) . 2_666 ?
N1 O1 Sm1 127.94(18) . . ?
C3 O3 Sm1 137.1(2) . . ?
C1 O7 Sm1 117.8(2) . 2_666 ?
C4 O5 Sm1 138.5(2) . . ?
C14 O6 Sm1 136.0(3) . . ?
C7 O4 Sm1 139.6(2) . . ?
C16 O8 H8B 119.7 . . ?
O7 C1 C6 120.0(3) . . ?
O7 C1 N1 120.1(3) . . ?
N1 C1 C6 119.9(3) . . ?
O2 C2 C5 117.0(3) . . ?
O2 C2 C8 125.4(3) . . ?
C8 C2 C5 117.6(3) . . ?
O3 C3 C8 124.0(3) . . ?
O3 C3 C11 115.7(3) . . ?
C8 C3 C11 120.3(3) . . ?
O5 C4 C9 115.3(3) . . ?
O5 C4 C10 123.5(3) . . ?
C10 C4 C9 121.1(3) . . ?
C15 C5 C2 118.6(3) . . ?
C22 C5 C2 123.3(3) . . ?
C22 C5 C15 118.1(3) . . ?
C16 C6 C1 124.5(3) . . ?
C27 C6 C1 116.4(3) . . ?
C27 C6 C16 119.1(4) . . ?
O4 C7 C10 123.7(3) . . ?
O4 C7 C12 115.1(3) . . ?
C10 C7 C12 121.2(3) . . ?
C2 C8 H8A 117.7 . . ?
C3 C8 C2 124.6(3) . . ?
C3 C8 H8A 117.7 . . ?
C13 C9 C4 118.4(3) . . ?
C13 C9 C21 118.1(3) . . ?
C21 C9 C4 123.4(3) . . ?
C4 C10 C7 124.4(3) . . ?
C4 C10 H10A 117.8 . . ?
C7 C10 H10A 117.8 . . ?
C17 C11 C3 118.0(3) . . ?
C24 C11 C3 123.7(3) . . ?
C24 C11 C17 118.2(3) . . ?
C23 C12 C7 118.0(3) . . ?
C23 C12 C34 118.3(4) . . ?
C34 C12 C7 123.6(4) . . ?
C9 C13 H13A 119.5 . . ?
C9 C13 C20 120.9(3) . . ?
C20 C13 H13A 119.5 . . ?
O6 C14 H14A 117.4 . . ?
O6 C14 N2 125.1(4) . . ?
N2 C14 H14A 117.4 . . ?
C5 C15 H15A 120.0 . . ?
C5 C15 C33 119.9(4) . . ?
C33 C15 H15A 120.0 . . ?
O8 C16 C6 119.2(3) . . ?
O8 C16 C25 121.1(4) . . ?
C25 C16 C6 119.6(4) . . ?
C11 C17 H17A 119.5 . . ?
C11 C17 C26 120.9(4) . . ?
C26 C17 H17A 119.5 . . ?
C19 C18 H18A 119.8 . . ?
C19 C18 C21 120.4(4) . . ?
C21 C18 H18A 119.8 . . ?
C18 C19 H19A 120.2 . . ?
C18 C19 C20 119.5(4) . . ?
C20 C19 H19A 120.2 . . ?
C13 C20 H20A 119.9 . . ?
C19 C20 C13 120.3(4) . . ?
C19 C20 H20A 119.9 . . ?
C9 C21 H21A 119.6 . . ?
C18 C21 C9 120.8(4) . . ?
C18 C21 H21A 119.6 . . ?
C5 C22 H22A 119.2 . . ?
C5 C22 C28 121.6(4) . . ?
C28 C22 H22A 119.2 . . ?
C12 C23 H23A 119.8 . . ?
C12 C23 C35 120.3(4) . . ?
C35 C23 H23A 119.8 . . ?
C11 C24 H24A 119.8 . . ?
C11 C24 C31 120.4(4) . . ?
C31 C24 H24A 119.8 . . ?
C16 C25 H25A 120.1 . . ?
C32 C25 C16 119.8(5) . . ?
C32 C25 H25A 120.1 . . ?
C17 C26 H26A 120.0 . . ?
C30 C26 C17 120.0(4) . . ?
C30 C26 H26A 120.0 . . ?
C6 C27 H27A 119.8 . . ?
C38 C27 C6 120.4(4) . . ?
C38 C27 H27A 119.8 . . ?
C22 C28 H28A 120.1 . . ?
C29 C28 C22 119.7(4) . . ?
C29 C28 H28A 120.1 . . ?
C28 C29 H29A 119.9 . . ?
C28 C29 C33 120.2(4) . . ?
C33 C29 H29A 119.9 . . ?
C26 C30 H30A 120.1 . . ?
C31 C30 C26 119.8(4) . . ?
C31 C30 H30A 120.1 . . ?
C24 C31 H31A 119.7 . . ?
C30 C31 C24 120.6(5) . . ?
C30 C31 H31A 119.7 . . ?
C25 C32 H32A 119.4 . . ?
C38 C32 C25 121.2(5) . . ?
C38 C32 H32A 119.4 . . ?
C15 C33 H33A 119.8 . . ?
C29 C33 C15 120.4(4) . . ?
C29 C33 H33A 119.8 . . ?
C12 C34 H34A 119.4 . . ?
C12 C34 C40 121.2(4) . . ?
C40 C34 H34A 119.4 . . ?
C23 C35 H35A 119.8 . . ?
C39 C35 C23 120.4(5) . . ?
C39 C35 H35A 119.8 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
C27 C38 H38A 120.1 . . ?
C32 C38 C27 119.8(5) . . ?
C32 C38 H38A 120.1 . . ?
C35 C39 H39A 120.1 . . ?
C40 C39 C35 119.9(5) . . ?
C40 C39 H39A 120.1 . . ?
C34 C40 H40A 120.1 . . ?
C39 C40 C34 119.8(5) . . ?
C39 C40 H40A 120.1 . . ?
O1 N1 H1A 120.6 . . ?
C1 N1 O1 118.8(3) . . ?
C1 N1 H1A 120.6 . . ?
C14 N2 C36 120.2(3) . . ?
C14 N2 C37 121.3(4) . . ?
C36 N2 C37 118.5(3) . . ?
C43 N3 C42 118.9(10) . . ?
C41 N3 C42 118.1(9) . . ?
C41 N3 C43 122.9(8) . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C41 H41A 123.6 . . ?
O9 C41 N3 112.8(11) . . ?
O9 C41 H41A 123.6 . . ?
H42D C42' H42E 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
N3' C42' H42D 109.5 . . ?
N3' C42' H42E 109.5 . . ?
N3' C42' H42F 109.5 . . ?
H43D C43' H43E 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
N3' C43' H43D 109.4 . . ?
N3' C43' H43E 109.5 . . ?
N3' C43' H43F 109.5 . . ?
O9' C41' H41B 118.1 . . ?
N3' C41' O9' 124(2) . . ?
N3' C41' H41B 118.1 . . ?
C43' N3' C42' 118(2) . . ?
C41' N3' C42' 122(2) . . ?
C41' N3' C43' 120(2) . . ?

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

data_xyy-85-1
_database_code_depnum_ccdc_archive 'CCDC 1869922'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H84 Gd2 N6 O18'
_chemical_formula_weight         1804.09

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3766(7)
_cell_length_b                   13.5678(9)
_cell_length_c                   15.2994(11)
_cell_angle_alpha                89.045(6)
_cell_angle_beta                 68.623(7)
_cell_angle_gamma                69.011(6)
_cell_volume                     2035.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3660
_cell_measurement_theta_min      0.87038
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             914
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.687
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15298
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.056
_diffrn_reflns_theta_max         30.209
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10151
_reflns_number_gt                7616
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10151
_refine_ls_number_parameters     551
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002

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 0.53589(2) 0.58101(2) 0.38889(2) 0.04331(7) Uani 1 1 d . . . . .
O2 O 0.6228(3) 0.45755(19) 0.24790(16) 0.0487(6) Uani 1 1 d . . . . .
O1 O 0.4739(3) 0.4425(2) 0.45351(16) 0.0531(7) Uani 1 1 d . . . . .
O3 O 0.6191(3) 0.6640(2) 0.26080(17) 0.0533(7) Uani 1 1 d . . . . .
O7 O 0.3812(3) 0.3074(2) 0.54839(17) 0.0551(7) Uani 1 1 d . . . . .
O5 O 0.3512(3) 0.6033(2) 0.34294(19) 0.0623(8) Uani 1 1 d . . . . .
O6 O 0.7692(3) 0.4630(2) 0.3552(2) 0.0652(8) Uani 1 1 d . . . . .
O4 O 0.3470(3) 0.7318(2) 0.4774(2) 0.0676(9) Uani 1 1 d . . . . .
O8 O 0.4357(4) 0.2754(3) 0.2661(2) 0.0843(11) Uani 1 1 d . . . . .
H8B H 0.4457 0.2698 0.2085 0.101 Uiso 1 1 d R U . . .
C1 C 0.4081(4) 0.2987(3) 0.4609(3) 0.0494(10) Uani 1 1 d . . . . .
C2 C 0.7081(4) 0.4510(3) 0.1660(2) 0.0419(9) Uani 1 1 d . . . . .
C3 C 0.7001(4) 0.6363(3) 0.1745(2) 0.0432(9) Uani 1 1 d . . . . .
C4 C 0.2280(4) 0.6614(3) 0.3683(3) 0.0474(9) Uani 1 1 d . . . . .
C5 C 0.7675(4) 0.3465(3) 0.1042(3) 0.0447(9) Uani 1 1 d . . . . .
C6 C 0.3940(4) 0.2110(3) 0.4139(3) 0.0511(10) Uani 1 1 d . . . . .
C7 C 0.2239(4) 0.7780(3) 0.4912(3) 0.0503(10) Uani 1 1 d . . . . .
C8 C 0.7507(4) 0.5328(3) 0.1282(3) 0.0494(10) Uani 1 1 d . . . . .
H8A H 0.8179 0.5172 0.0675 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1510(4) 0.6323(3) 0.3178(3) 0.0485(9) Uani 1 1 d . . . . .
C10 C 0.1617(4) 0.7477(3) 0.4394(3) 0.0541(10) Uani 1 1 d . . . . .
H10A H 0.0700 0.7876 0.4530 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7366(4) 0.7225(3) 0.1231(3) 0.0439(9) Uani 1 1 d . . . . .
C12 C 0.1442(5) 0.8692(3) 0.5701(3) 0.0560(11) Uani 1 1 d . . . . .
C13 C 0.2207(4) 0.5457(3) 0.2487(3) 0.0578(11) Uani 1 1 d . . . . .
H13A H 0.3130 0.5079 0.2344 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8483(4) 0.4463(4) 0.3947(3) 0.0613(11) Uani 1 1 d . . . . .
H14A H 0.8181 0.4874 0.4523 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7676(5) 0.2557(3) 0.1456(3) 0.0675(13) Uani 1 1 d . . . . .
H15A H 0.7302 0.2598 0.2112 0.081 Uiso 1 1 calc R U . . .
C16 C 0.4090(4) 0.2007(4) 0.3192(3) 0.0610(12) Uani 1 1 d . . . . .
C17 C 0.6935(5) 0.8199(3) 0.1751(3) 0.0649(12) Uani 1 1 d . . . . .
H17A H 0.6485 0.8290 0.2405 0.078 Uiso 1 1 calc R U . . .
C18 C -0.0499(5) 0.6552(4) 0.2893(3) 0.0738(14) Uani 1 1 d . . . . .
H18A H -0.1424 0.6924 0.3036 0.089 Uiso 1 1 calc R U . . .
C19 C 0.0217(5) 0.5687(4) 0.2204(3) 0.0710(13) Uani 1 1 d . . . . .
H19A H -0.0218 0.5477 0.1876 0.085 Uiso 1 1 calc R U . . .
C20 C 0.1568(5) 0.5138(4) 0.2002(3) 0.0685(13) Uani 1 1 d . . . . .
H20A H 0.2058 0.4549 0.1538 0.082 Uiso 1 1 calc R U . . .
C21 C 0.0136(4) 0.6868(4) 0.3371(3) 0.0614(11) Uani 1 1 d . . . . .
H21A H -0.0360 0.7458 0.3834 0.074 Uiso 1 1 calc R U . . .
C22 C 0.8233(5) 0.3369(3) 0.0069(3) 0.0724(14) Uani 1 1 d . . . . .
H22A H 0.8246 0.3972 -0.0225 0.087 Uiso 1 1 calc R U . . .
C23 C 0.2117(6) 0.8931(4) 0.6191(4) 0.0873(16) Uani 1 1 d . . . . .
H23A H 0.3032 0.8517 0.6045 0.105 Uiso 1 1 calc R U . . .
C24 C 0.8067(5) 0.7113(4) 0.0272(3) 0.0777(15) Uani 1 1 d . . . . .
H24A H 0.8390 0.6457 -0.0087 0.093 Uiso 1 1 calc R U . . .
C25 C 0.3957(5) 0.1146(4) 0.2828(4) 0.0826(16) Uani 1 1 d . . . . .
H25A H 0.4048 0.1079 0.2201 0.099 Uiso 1 1 calc R U . . .
C26 C 0.7174(5) 0.9039(4) 0.1299(4) 0.0824(15) Uani 1 1 d . . . . .
H26A H 0.6875 0.9697 0.1649 0.099 Uiso 1 1 calc R U . . .
C27 C 0.3663(5) 0.1350(4) 0.4693(4) 0.0743(14) Uani 1 1 d . . . . .
H27A H 0.3558 0.1415 0.5324 0.089 Uiso 1 1 calc R U . . .
C28 C 0.8776(5) 0.2391(4) -0.0480(3) 0.0833(16) Uani 1 1 d . . . . .
H28A H 0.9147 0.2341 -0.1137 0.100 Uiso 1 1 calc R U . . .
C29 C 0.8763(6) 0.1511(4) -0.0058(4) 0.0817(16) Uani 1 1 d . . . . .
H29A H 0.9119 0.0855 -0.0426 0.098 Uiso 1 1 calc R U . . .
C30 C 0.7843(6) 0.8907(4) 0.0347(4) 0.0895(17) Uani 1 1 d . . . . .
H30A H 0.7988 0.9478 0.0044 0.107 Uiso 1 1 calc R U . . .
C31 C 0.8298(6) 0.7951(4) -0.0164(4) 0.100(2) Uani 1 1 d . . . . .
H31A H 0.8772 0.7862 -0.0816 0.120 Uiso 1 1 calc R U . . .
C32 C 0.3695(6) 0.0399(5) 0.3381(5) 0.098(2) Uani 1 1 d . . . . .
H32A H 0.3621 -0.0181 0.3122 0.118 Uiso 1 1 calc R U . . .
C33 C 0.8234(5) 0.1577(4) 0.0898(4) 0.0886(17) Uani 1 1 d . . . . .
H33A H 0.8245 0.0965 0.1183 0.106 Uiso 1 1 calc R U . . .
C34 C 0.0093(5) 0.9307(4) 0.5945(3) 0.0810(15) Uani 1 1 d . . . . .
H34A H -0.0385 0.9163 0.5616 0.097 Uiso 1 1 calc R U . . .
C35 C 0.1451(7) 0.9787(5) 0.6904(4) 0.119(2) Uani 1 1 d . . . . .
H35A H 0.1932 0.9963 0.7213 0.143 Uiso 1 1 calc R U . . .
C36 C 1.0248(5) 0.3074(4) 0.2761(4) 0.0943(17) Uani 1 1 d . U . . .
H36A H 1.1170 0.2601 0.2633 0.113 Uiso 1 1 calc R U . . .
H36B H 0.9696 0.2664 0.2810 0.113 Uiso 1 1 calc R U . . .
H36C H 1.0230 0.3499 0.2255 0.113 Uiso 1 1 calc R U . . .
C37 C 1.0631(5) 0.3647(5) 0.4118(4) 0.0975(18) Uani 1 1 d . U . . .
H37A H 1.1495 0.3085 0.3779 0.117 Uiso 1 1 calc R U . . .
H37B H 1.0760 0.4304 0.4154 0.117 Uiso 1 1 calc R U . . .
H37C H 1.0236 0.3485 0.4745 0.117 Uiso 1 1 calc R U . . .
C38 C 0.3537(6) 0.0478(4) 0.4313(5) 0.106(2) Uani 1 1 d . . . . .
H38A H 0.3349 -0.0037 0.4685 0.127 Uiso 1 1 calc R U . . .
C39 C 0.0110(8) 1.0367(4) 0.7152(4) 0.112(2) Uani 1 1 d . . . . .
H39A H -0.0343 1.0920 0.7650 0.135 Uiso 1 1 calc R U . . .
C40 C -0.0572(6) 1.0141(4) 0.6675(4) 0.103(2) Uani 1 1 d . . . . .
H40A H -0.1493 1.0548 0.6838 0.124 Uiso 1 1 calc R U . . .
N1 N 0.4537(3) 0.3664(3) 0.4098(2) 0.0528(9) Uani 1 1 d . . . . .
H1A H 0.4703 0.3627 0.3501 0.063 Uiso 1 1 calc R U . . .
N2 N 0.9728(4) 0.3748(3) 0.3625(3) 0.0651(10) Uani 1 1 d . . . . .
N3 N 0.5628(12) 0.2201(10) -0.0621(8) 0.077(3) Uani 0.617(9) 1 d . U P A 1
O9 O 0.4773(14) 0.2195(13) 0.0916(11) 0.124(5) Uani 0.617(9) 1 d . . P A 1
C42 C 0.6074(15) 0.2794(12) -0.1411(12) 0.130(6) Uani 0.617(9) 1 d . U P A 1
H42A H 0.6465 0.2340 -0.2000 0.156 Uiso 0.617(9) 1 calc R U P A 1
H42B H 0.5303 0.3402 -0.1402 0.156 Uiso 0.617(9) 1 calc R U P A 1
H42C H 0.6742 0.3028 -0.1343 0.156 Uiso 0.617(9) 1 calc R U P A 1
C43 C 0.5796(10) 0.1157(8) -0.0807(7) 0.115(4) Uani 0.617(9) 1 d . U P A 1
H43A H 0.6225 0.0939 -0.1479 0.138 Uiso 0.617(9) 1 calc R U P A 1
H43B H 0.6358 0.0710 -0.0504 0.138 Uiso 0.617(9) 1 calc R U P A 1
H43C H 0.4922 0.1097 -0.0569 0.138 Uiso 0.617(9) 1 calc R U P A 1
C41 C 0.5065(14) 0.2731(12) 0.0239(11) 0.102(4) Uani 0.617(9) 1 d . U P A 1
H41A H 0.4894 0.3452 0.0342 0.122 Uiso 0.617(9) 1 calc R U P A 1
O9' O 0.419(2) 0.267(2) 0.0972(18) 0.132(9) Uani 0.383(9) 1 d . . P A 2
C42' C 0.5225(18) 0.3769(14) -0.0380(15) 0.139(7) Uani 0.383(9) 1 d . U P A 2
H42D H 0.5642 0.3997 -0.0972 0.166 Uiso 0.383(9) 1 calc R U P A 2
H42E H 0.4266 0.4192 -0.0115 0.166 Uiso 0.383(9) 1 calc R U P A 2
H42F H 0.5631 0.3854 0.0050 0.166 Uiso 0.383(9) 1 calc R U P A 2
C43' C 0.621(3) 0.218(2) -0.147(2) 0.142(9) Uani 0.383(9) 1 d . U P A 2
H43D H 0.6269 0.1460 -0.1478 0.170 Uiso 0.383(9) 1 calc R U P A 2
H43E H 0.5778 0.2532 -0.1886 0.170 Uiso 0.383(9) 1 calc R U P A 2
H43F H 0.7107 0.2195 -0.1674 0.170 Uiso 0.383(9) 1 calc R U P A 2
C41' C 0.493(2) 0.220(2) 0.019(2) 0.120(7) Uani 0.383(9) 1 d . U P A 2
H41B H 0.5175 0.1472 0.0083 0.145 Uiso 0.383(9) 1 calc R U P A 2
N3' N 0.542(2) 0.2728(17) -0.0528(16) 0.084(5) Uani 0.383(9) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.311(3) . ?
Gd1 O1 2.321(2) . ?
Gd1 O4 2.337(3) . ?
Gd1 O5 2.370(3) . ?
Gd1 O1 2.394(2) 2_666 ?
Gd1 O2 2.411(2) . ?
Gd1 O7 2.416(2) 2_666 ?
Gd1 O6 2.421(3) . ?
Gd1 Gd1 4.0089(5) 2_666 ?
O2 C2 1.255(4) . ?
O1 N1 1.368(3) . ?
O1 Gd1 2.394(2) 2_666 ?
O3 C3 1.271(4) . ?
O7 C1 1.257(4) . ?
O7 Gd1 2.416(2) 2_666 ?
O5 C4 1.249(4) . ?
O6 C14 1.213(5) . ?
O4 C7 1.248(5) . ?
O8 C16 1.339(5) . ?
O8 H8B 0.8475 . ?
C1 N1 1.321(5) . ?
C1 C6 1.487(5) . ?
C2 C8 1.400(5) . ?
C2 C5 1.501(5) . ?
C3 C8 1.400(5) . ?
C3 C11 1.497(5) . ?
C4 C10 1.390(5) . ?
C4 C9 1.507(5) . ?
C5 C15 1.375(5) . ?
C5 C22 1.377(5) . ?
C6 C27 1.374(6) . ?
C6 C16 1.399(5) . ?
C7 C10 1.388(5) . ?
C7 C12 1.502(5) . ?
C8 H8A 0.9300 . ?
C9 C13 1.375(5) . ?
C9 C21 1.385(5) . ?
C10 H10A 0.9300 . ?
C11 C24 1.371(5) . ?
C11 C17 1.381(5) . ?
C12 C23 1.365(6) . ?
C12 C34 1.367(6) . ?
C13 C20 1.377(5) . ?
C13 H13A 0.9300 . ?
C14 N2 1.309(5) . ?
C14 H14A 0.9300 . ?
C15 C33 1.392(5) . ?
C15 H15A 0.9300 . ?
C16 C25 1.380(6) . ?
C17 C26 1.382(6) . ?
C17 H17A 0.9300 . ?
C18 C21 1.364(5) . ?
C18 C19 1.372(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.361(6) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C28 1.386(5) . ?
C22 H22A 0.9300 . ?
C23 C35 1.386(6) . ?
C23 H23A 0.9300 . ?
C24 C31 1.367(6) . ?
C24 H24A 0.9300 . ?
C25 C32 1.355(7) . ?
C25 H25A 0.9300 . ?
C26 C30 1.356(7) . ?
C26 H26A 0.9300 . ?
C27 C38 1.401(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.351(7) . ?
C28 H28A 0.9300 . ?
C29 C33 1.354(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.349(6) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C38 1.371(8) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C40 1.383(6) . ?
C34 H34A 0.9300 . ?
C35 C39 1.349(8) . ?
C35 H35A 0.9300 . ?
C36 N2 1.421(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N2 1.449(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9300 . ?
C39 C40 1.348(7) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
N1 H1A 0.8600 . ?
N3 C41 1.32(2) . ?
N3 C43 1.379(13) . ?
N3 C42 1.476(19) . ?
O9 C41 1.27(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C41 H41A 0.9300 . ?
O9' C41' 1.20(4) . ?
C42' N3' 1.36(2) . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C43' N3' 1.43(4) . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?
C41' N3' 1.36(4) . ?
C41' H41B 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 Gd1 O1 151.59(8) . . ?
O3 Gd1 O4 96.34(10) . . ?
O1 Gd1 O4 102.70(10) . . ?
O3 Gd1 O5 87.70(10) . . ?
O1 Gd1 O5 79.45(10) . . ?
O4 Gd1 O5 69.86(9) . . ?
O3 Gd1 O1 142.24(8) . 2_666 ?
O1 Gd1 O1 63.54(8) . 2_666 ?
O4 Gd1 O1 78.16(10) . 2_666 ?
O5 Gd1 O1 123.51(9) . 2_666 ?
O3 Gd1 O2 72.55(8) . . ?
O1 Gd1 O2 79.43(8) . . ?
O4 Gd1 O2 141.23(9) . . ?
O5 Gd1 O2 72.62(9) . . ?
O1 Gd1 O2 132.80(9) 2_666 . ?
O3 Gd1 O7 77.19(8) . 2_666 ?
O1 Gd1 O7 128.52(8) . 2_666 ?
O4 Gd1 O7 72.72(9) . 2_666 ?
O5 Gd1 O7 137.58(10) . 2_666 ?
O1 Gd1 O7 65.43(8) 2_666 2_666 ?
O2 Gd1 O7 135.85(8) . 2_666 ?
O3 Gd1 O6 87.78(10) . . ?
O1 Gd1 O6 86.70(10) . . ?
O4 Gd1 O6 148.83(9) . . ?
O5 Gd1 O6 141.30(9) . . ?
O1 Gd1 O6 79.81(9) 2_666 . ?
O2 Gd1 O6 69.36(9) . . ?
O7 Gd1 O6 78.18(9) 2_666 . ?
O3 Gd1 Gd1 168.94(7) . 2_666 ?
O1 Gd1 Gd1 32.32(5) . 2_666 ?
O4 Gd1 Gd1 90.27(8) . 2_666 ?
O5 Gd1 Gd1 102.93(8) . 2_666 ?
O1 Gd1 Gd1 31.22(5) 2_666 2_666 ?
O2 Gd1 Gd1 107.43(6) . 2_666 ?
O7 Gd1 Gd1 96.45(6) 2_666 2_666 ?
O6 Gd1 Gd1 82.01(7) . 2_666 ?
C2 O2 Gd1 131.9(2) . . ?
N1 O1 Gd1 127.9(2) . . ?
N1 O1 Gd1 115.4(2) . 2_666 ?
Gd1 O1 Gd1 116.46(8) . 2_666 ?
C3 O3 Gd1 137.1(2) . . ?
C1 O7 Gd1 118.2(2) . 2_666 ?
C4 O5 Gd1 138.6(2) . . ?
C14 O6 Gd1 135.9(3) . . ?
C7 O4 Gd1 140.0(3) . . ?
C16 O8 H8B 119.5 . . ?
O7 C1 N1 119.5(3) . . ?
O7 C1 C6 120.7(4) . . ?
N1 C1 C6 119.7(3) . . ?
O2 C2 C8 125.4(3) . . ?
O2 C2 C5 116.4(3) . . ?
C8 C2 C5 118.2(3) . . ?
O3 C3 C8 123.2(4) . . ?
O3 C3 C11 115.8(3) . . ?
C8 C3 C11 121.1(3) . . ?
O5 C4 C10 123.6(3) . . ?
O5 C4 C9 116.0(3) . . ?
C10 C4 C9 120.4(4) . . ?
C15 C5 C22 117.9(4) . . ?
C15 C5 C2 119.3(3) . . ?
C22 C5 C2 122.7(4) . . ?
C27 C6 C16 119.4(4) . . ?
C27 C6 C1 115.9(4) . . ?
C16 C6 C1 124.8(4) . . ?
O4 C7 C10 123.4(4) . . ?
O4 C7 C12 115.5(4) . . ?
C10 C7 C12 121.1(4) . . ?
C2 C8 C3 125.2(3) . . ?
C2 C8 H8A 117.4 . . ?
C3 C8 H8A 117.4 . . ?
C13 C9 C21 117.7(4) . . ?
C13 C9 C4 118.2(3) . . ?
C21 C9 C4 124.2(4) . . ?
C7 C10 C4 124.1(4) . . ?
C7 C10 H10A 118.0 . . ?
C4 C10 H10A 118.0 . . ?
C24 C11 C17 118.2(4) . . ?
C24 C11 C3 123.8(3) . . ?
C17 C11 C3 117.9(3) . . ?
C23 C12 C34 118.1(4) . . ?
C23 C12 C7 117.8(4) . . ?
C34 C12 C7 124.1(4) . . ?
C9 C13 C20 121.4(4) . . ?
C9 C13 H13A 119.3 . . ?
C20 C13 H13A 119.3 . . ?
O6 C14 N2 125.1(4) . . ?
O6 C14 H14A 117.5 . . ?
N2 C14 H14A 117.5 . . ?
C5 C15 C33 120.3(4) . . ?
C5 C15 H15A 119.8 . . ?
C33 C15 H15A 119.8 . . ?
O8 C16 C25 121.7(4) . . ?
O8 C16 C6 118.7(4) . . ?
C25 C16 C6 119.6(5) . . ?
C11 C17 C26 120.0(4) . . ?
C11 C17 H17A 120.0 . . ?
C26 C17 H17A 120.0 . . ?
C21 C18 C19 120.4(4) . . ?
C21 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C13 119.8(4) . . ?
C19 C20 H20A 120.1 . . ?
C13 C20 H20A 120.1 . . ?
C18 C21 C9 121.0(4) . . ?
C18 C21 H21A 119.5 . . ?
C9 C21 H21A 119.5 . . ?
C5 C22 C28 121.3(4) . . ?
C5 C22 H22A 119.4 . . ?
C28 C22 H22A 119.4 . . ?
C12 C23 C35 120.6(5) . . ?
C12 C23 H23A 119.7 . . ?
C35 C23 H23A 119.7 . . ?
C31 C24 C11 121.0(4) . . ?
C31 C24 H24A 119.5 . . ?
C11 C24 H24A 119.5 . . ?
C32 C25 C16 120.4(5) . . ?
C32 C25 H25A 119.8 . . ?
C16 C25 H25A 119.8 . . ?
C30 C26 C17 120.2(4) . . ?
C30 C26 H26A 119.9 . . ?
C17 C26 H26A 119.9 . . ?
C6 C27 C38 120.4(5) . . ?
C6 C27 H27A 119.8 . . ?
C38 C27 H27A 119.8 . . ?
C29 C28 C22 119.7(4) . . ?
C29 C28 H28A 120.1 . . ?
C22 C28 H28A 120.1 . . ?
C28 C29 C33 120.4(4) . . ?
C28 C29 H29A 119.8 . . ?
C33 C29 H29A 119.8 . . ?
C31 C30 C26 120.2(5) . . ?
C31 C30 H30A 119.9 . . ?
C26 C30 H30A 119.9 . . ?
C30 C31 C24 120.3(5) . . ?
C30 C31 H31A 119.9 . . ?
C24 C31 H31A 119.9 . . ?
C25 C32 C38 121.5(5) . . ?
C25 C32 H32A 119.3 . . ?
C38 C32 H32A 119.3 . . ?
C29 C33 C15 120.3(5) . . ?
C29 C33 H33A 119.8 . . ?
C15 C33 H33A 119.8 . . ?
C12 C34 C40 120.9(5) . . ?
C12 C34 H34A 119.6 . . ?
C40 C34 H34A 119.6 . . ?
C39 C35 C23 120.4(6) . . ?
C39 C35 H35A 119.8 . . ?
C23 C35 H35A 119.8 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 C27 118.8(5) . . ?
C32 C38 H38A 120.6 . . ?
C27 C38 H38A 120.6 . . ?
C40 C39 C35 119.8(5) . . ?
C40 C39 H39A 120.1 . . ?
C35 C39 H39A 120.1 . . ?
C39 C40 C34 120.3(6) . . ?
C39 C40 H40A 119.9 . . ?
C34 C40 H40A 119.9 . . ?
C1 N1 O1 118.7(3) . . ?
C1 N1 H1A 120.7 . . ?
O1 N1 H1A 120.7 . . ?
C14 N2 C36 120.6(4) . . ?
C14 N2 C37 121.3(4) . . ?
C36 N2 C37 118.1(4) . . ?
C41 N3 C43 124.0(13) . . ?
C41 N3 C42 116.2(15) . . ?
C43 N3 C42 119.8(12) . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C41 N3 115.8(15) . . ?
O9 C41 H41A 122.1 . . ?
N3 C41 H41A 122.1 . . ?
N3' C42' H42D 109.5 . . ?
N3' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
N3' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
N3' C43' H43D 109.5 . . ?
N3' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
N3' C43' H43F 109.4 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
O9' C41' N3' 121(3) . . ?
O9' C41' H41B 119.6 . . ?
N3' C41' H41B 119.6 . . ?
C42' N3' C41' 122(2) . . ?
C42' N3' C43' 118(2) . . ?
C41' N3' C43' 121(3) . . ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_xyy-84
_database_code_depnum_ccdc_archive 'CCDC 1869921'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H84 Eu2 N6 O18'
_chemical_formula_weight         1793.51

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4004(10)
_cell_length_b                   13.5367(12)
_cell_length_c                   15.3073(13)
_cell_angle_alpha                88.899(7)
_cell_angle_beta                 68.790(8)
_cell_angle_gamma                68.798(8)
_cell_volume                     2036.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4009
_cell_measurement_theta_min      0.83690
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.598
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15197
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.120
_diffrn_reflns_theta_max         30.146
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10107
_reflns_number_gt                7811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10107
_refine_ls_number_parameters     551
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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 0.53566(2) 0.58175(2) 0.38839(2) 0.04227(7) Uani 1 1 d . . . . .
O2 O 0.6235(2) 0.4582(2) 0.24678(16) 0.0463(6) Uani 1 1 d . . . . .
O1 O 0.4731(3) 0.4424(2) 0.45364(15) 0.0512(7) Uani 1 1 d . . . . .
O3 O 0.6192(3) 0.6656(2) 0.25973(16) 0.0509(6) Uani 1 1 d . . . . .
O7 O 0.3813(3) 0.3066(2) 0.54805(16) 0.0528(7) Uani 1 1 d . . . . .
O5 O 0.3500(3) 0.6047(2) 0.34290(19) 0.0635(8) Uani 1 1 d . . . . .
O6 O 0.7704(3) 0.4625(2) 0.35504(19) 0.0633(8) Uani 1 1 d . . . . .
O4 O 0.3458(3) 0.7337(2) 0.4769(2) 0.0675(8) Uani 1 1 d . . . . .
O8 O 0.4357(3) 0.2758(3) 0.26602(19) 0.0786(10) Uani 1 1 d . . . . .
H8B H 0.4457 0.2701 0.2084 0.094 Uiso 1 1 d R U . . .
C1 C 0.4081(3) 0.2986(3) 0.4611(2) 0.0451(9) Uani 1 1 d . . . . .
C2 C 0.7087(3) 0.4507(3) 0.1653(2) 0.0395(8) Uani 1 1 d . . . . .
C3 C 0.7001(4) 0.6369(3) 0.1741(2) 0.0404(8) Uani 1 1 d . . . . .
C4 C 0.2264(4) 0.6630(3) 0.3687(3) 0.0469(9) Uani 1 1 d . . . . .
C5 C 0.7674(4) 0.3474(3) 0.1044(2) 0.0434(8) Uani 1 1 d . . . . .
C6 C 0.3952(4) 0.2103(3) 0.4133(3) 0.0489(9) Uani 1 1 d . . . . .
C7 C 0.2227(4) 0.7783(3) 0.4915(3) 0.0479(9) Uani 1 1 d . . . . .
C8 C 0.7506(4) 0.5338(3) 0.1282(2) 0.0469(9) Uani 1 1 d . . . . .
H8A H 0.8177 0.5185 0.0677 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1500(4) 0.6338(3) 0.3180(3) 0.0479(9) Uani 1 1 d . . . . .
C10 C 0.1603(4) 0.7485(3) 0.4396(3) 0.0558(10) Uani 1 1 d . . . . .
H10A H 0.0686 0.7885 0.4533 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7366(4) 0.7232(3) 0.1222(2) 0.0446(9) Uani 1 1 d . . . . .
C12 C 0.1430(4) 0.8694(3) 0.5702(3) 0.0543(10) Uani 1 1 d . . . . .
C13 C 0.2190(4) 0.5470(4) 0.2499(3) 0.0575(11) Uani 1 1 d . . . . .
H13A H 0.3112 0.5090 0.2357 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8498(4) 0.4459(4) 0.3940(3) 0.0607(11) Uani 1 1 d . . . . .
H14A H 0.8200 0.4877 0.4512 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7682(5) 0.2558(4) 0.1448(3) 0.0665(12) Uani 1 1 d . . . . .
H15A H 0.7310 0.2595 0.2102 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4104(4) 0.2000(4) 0.3188(3) 0.0578(11) Uani 1 1 d . . . . .
C17 C 0.6938(5) 0.8213(4) 0.1736(3) 0.0630(11) Uani 1 1 d . . . . .
H17A H 0.6486 0.8303 0.2389 0.076 Uiso 1 1 calc R U . . .
C18 C -0.0534(5) 0.6575(4) 0.2903(3) 0.0715(14) Uani 1 1 d . . . . .
H18A H -0.1457 0.6949 0.3044 0.086 Uiso 1 1 calc R U . . .
C19 C 0.0191(5) 0.5706(4) 0.2216(3) 0.0716(14) Uani 1 1 d . . . . .
H19A H -0.0243 0.5498 0.1886 0.086 Uiso 1 1 calc R U . . .
C20 C 0.1547(5) 0.5143(4) 0.2014(3) 0.0666(12) Uani 1 1 d . . . . .
H20A H 0.2031 0.4548 0.1556 0.080 Uiso 1 1 calc R U . . .
C21 C 0.0116(4) 0.6888(4) 0.3378(3) 0.0606(11) Uani 1 1 d . . . . .
H21A H -0.0375 0.7479 0.3840 0.073 Uiso 1 1 calc R U . . .
C22 C 0.8240(5) 0.3372(4) 0.0070(3) 0.0663(12) Uani 1 1 d . . . . .
H22A H 0.8258 0.3978 -0.0223 0.080 Uiso 1 1 calc R U . . .
C23 C 0.2103(6) 0.8940(4) 0.6191(3) 0.0823(15) Uani 1 1 d . . . . .
H23A H 0.3020 0.8528 0.6040 0.099 Uiso 1 1 calc R U . . .
C24 C 0.8063(5) 0.7115(4) 0.0260(3) 0.0734(14) Uani 1 1 d . . . . .
H24A H 0.8374 0.6461 -0.0100 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3971(5) 0.1142(4) 0.2822(4) 0.0788(15) Uani 1 1 d . . . . .
H25A H 0.4056 0.1080 0.2196 0.095 Uiso 1 1 calc R U . . .
C26 C 0.7172(5) 0.9060(4) 0.1296(4) 0.0826(15) Uani 1 1 d . . . . .
H26A H 0.6879 0.9716 0.1649 0.099 Uiso 1 1 calc R U . . .
C27 C 0.3678(5) 0.1332(4) 0.4686(3) 0.0717(13) Uani 1 1 d . . . . .
H27A H 0.3574 0.1393 0.5316 0.086 Uiso 1 1 calc R U . . .
C28 C 0.8781(5) 0.2396(4) -0.0484(3) 0.0801(15) Uani 1 1 d . . . . .
H28A H 0.9148 0.2350 -0.1139 0.096 Uiso 1 1 calc R U . . .
C29 C 0.8772(5) 0.1508(4) -0.0063(4) 0.0806(15) Uani 1 1 d . . . . .
H29A H 0.9134 0.0850 -0.0430 0.097 Uiso 1 1 calc R U . . .
C30 C 0.7834(6) 0.8932(4) 0.0342(4) 0.0854(16) Uani 1 1 d . . . . .
H30A H 0.7968 0.9507 0.0039 0.102 Uiso 1 1 calc R U . . .
C31 C 0.8301(6) 0.7964(5) -0.0168(3) 0.0974(19) Uani 1 1 d . . . . .
H31A H 0.8788 0.7873 -0.0817 0.117 Uiso 1 1 calc R U . . .
C32 C 0.3715(6) 0.0380(5) 0.3375(4) 0.0986(19) Uani 1 1 d . . . . .
H32A H 0.3646 -0.0203 0.3117 0.118 Uiso 1 1 calc R U . . .
C33 C 0.8235(6) 0.1577(4) 0.0895(4) 0.0870(16) Uani 1 1 d . . . . .
H33A H 0.8237 0.0964 0.1181 0.104 Uiso 1 1 calc R U . . .
C34 C 0.0083(5) 0.9310(4) 0.5948(3) 0.0778(14) Uani 1 1 d . . . . .
H34A H -0.0388 0.9164 0.5616 0.093 Uiso 1 1 calc R U . . .
C35 C 0.1443(7) 0.9792(5) 0.6910(4) 0.115(2) Uani 1 1 d . . . . .
H35A H 0.1920 0.9965 0.7222 0.138 Uiso 1 1 calc R U . . .
C36 C 1.0263(5) 0.3061(4) 0.2763(4) 0.0938(17) Uani 1 1 d . . . . .
H36A H 1.1182 0.2588 0.2643 0.113 Uiso 1 1 calc R U . . .
H36B H 0.9716 0.2648 0.2812 0.113 Uiso 1 1 calc R U . . .
H36C H 1.0247 0.3484 0.2254 0.113 Uiso 1 1 calc R U . . .
C37 C 1.0632(5) 0.3626(5) 0.4126(4) 0.0985(19) Uani 1 1 d . . . . .
H37A H 1.1494 0.3062 0.3787 0.118 Uiso 1 1 calc R U . . .
H37B H 1.0762 0.4282 0.4173 0.118 Uiso 1 1 calc R U . . .
H37C H 1.0235 0.3455 0.4748 0.118 Uiso 1 1 calc R U . . .
C38 C 0.3558(6) 0.0468(5) 0.4306(4) 0.1015(19) Uani 1 1 d . . . . .
H38A H 0.3373 -0.0049 0.4680 0.122 Uiso 1 1 calc R U . . .
C39 C 0.0097(8) 1.0369(5) 0.7152(4) 0.111(2) Uani 1 1 d . . . . .
H39A H -0.0356 1.0925 0.7647 0.134 Uiso 1 1 calc R U . . .
C40 C -0.0599(6) 1.0142(4) 0.6675(4) 0.0942(17) Uani 1 1 d . . . . .
H40A H -0.1521 1.0544 0.6838 0.113 Uiso 1 1 calc R U . . .
N1 N 0.4538(3) 0.3665(3) 0.4096(2) 0.0496(8) Uani 1 1 d . . . . .
H1A H 0.4708 0.3627 0.3500 0.060 Uiso 1 1 calc R U . . .
N2 N 0.9732(3) 0.3746(3) 0.3626(3) 0.0638(10) Uani 1 1 d . . . . .
N3 N 0.559(2) 0.2302(9) -0.0623(6) 0.083(3) Uani 0.602(8) 1 d D U P A 1
O9 O 0.4762(14) 0.2180(11) 0.0909(7) 0.128(5) Uani 0.602(8) 1 d D . P A 1
C42 C 0.6091(12) 0.2845(10) -0.1414(7) 0.122(5) Uani 0.602(8) 1 d D U P A 1
H42A H 0.6449 0.2382 -0.1994 0.146 Uiso 0.602(8) 1 calc DR U P A 1
H42B H 0.5361 0.3483 -0.1418 0.146 Uiso 0.602(8) 1 calc R U P A 1
H42C H 0.6798 0.3031 -0.1354 0.146 Uiso 0.602(8) 1 calc R U P A 1
C43 C 0.5809(10) 0.1181(7) -0.0825(7) 0.109(4) Uani 0.602(8) 1 d D U P A 1
H43A H 0.6214 0.0973 -0.1496 0.131 Uiso 0.602(8) 1 calc DR U P A 1
H43B H 0.6405 0.0741 -0.0538 0.131 Uiso 0.602(8) 1 calc R U P A 1
H43C H 0.4954 0.1095 -0.0573 0.131 Uiso 0.602(8) 1 calc R U P A 1
C41 C 0.5029(11) 0.2744(9) 0.0274(6) 0.093(3) Uani 0.602(8) 1 d D U P A 1
H41A H 0.4843 0.3461 0.0423 0.111 Uiso 0.602(8) 1 calc R U P A 1
O9' O 0.418(2) 0.2700(18) 0.1014(12) 0.121(7) Uani 0.398(8) 1 d D . P A 2
C42' C 0.5249(17) 0.3543(11) -0.0392(14) 0.143(7) Uani 0.398(8) 1 d D U P A 2
H42D H 0.5699 0.3775 -0.0970 0.171 Uiso 0.398(8) 1 calc R U P A 2
H42E H 0.4286 0.3940 -0.0175 0.171 Uiso 0.398(8) 1 calc R U P A 2
H42F H 0.5575 0.3661 0.0078 0.171 Uiso 0.398(8) 1 calc R U P A 2
C43' C 0.632(2) 0.2126(17) -0.1589(9) 0.152(9) Uani 0.398(8) 1 d D U P A 2
H43D H 0.6504 0.1378 -0.1695 0.182 Uiso 0.398(8) 1 calc R U P A 2
H43E H 0.5803 0.2511 -0.1949 0.182 Uiso 0.398(8) 1 calc R U P A 2
H43F H 0.7161 0.2231 -0.1784 0.182 Uiso 0.398(8) 1 calc R U P A 2
C41' C 0.4938(19) 0.2062(18) 0.0216(11) 0.141(7) Uani 0.398(8) 1 d D U P A 2
H41B H 0.5085 0.1340 0.0165 0.169 Uiso 0.398(8) 1 calc R U P A 2
N3' N 0.550(4) 0.254(2) -0.0539(18) 0.126(8) Uani 0.398(8) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.327(2) . ?
Eu1 O1 2.335(2) . ?
Eu1 O4 2.349(3) . ?
Eu1 O5 2.376(2) . ?
Eu1 O1 2.405(2) 2_666 ?
Eu1 O2 2.420(2) . ?
Eu1 O7 2.426(2) 2_666 ?
Eu1 O6 2.439(3) . ?
Eu1 C1 3.209(3) 2_666 ?
Eu1 Eu1 4.0293(5) 2_666 ?
O2 C2 1.251(4) . ?
O1 N1 1.362(3) . ?
O1 Eu1 2.405(2) 2_666 ?
O3 C3 1.267(4) . ?
O7 C1 1.250(4) . ?
O7 Eu1 2.426(2) 2_666 ?
O5 C4 1.252(4) . ?
O6 C14 1.210(4) . ?
O4 C7 1.244(4) . ?
O8 C16 1.342(5) . ?
O8 H8B 0.8483 . ?
C1 N1 1.326(5) . ?
C1 C6 1.492(5) . ?
C1 Eu1 3.209(3) 2_666 ?
C2 C8 1.409(5) . ?
C2 C5 1.481(5) . ?
C3 C8 1.391(5) . ?
C3 C11 1.499(5) . ?
C4 C10 1.382(5) . ?
C4 C9 1.506(5) . ?
C5 C15 1.374(5) . ?
C5 C22 1.380(5) . ?
C6 C27 1.384(6) . ?
C6 C16 1.396(5) . ?
C7 C10 1.389(5) . ?
C7 C12 1.501(5) . ?
C8 H8A 0.9300 . ?
C9 C13 1.368(5) . ?
C9 C21 1.396(5) . ?
C10 H10A 0.9300 . ?
C11 C24 1.377(5) . ?
C11 C17 1.384(5) . ?
C12 C34 1.365(6) . ?
C12 C23 1.367(6) . ?
C13 C20 1.387(5) . ?
C13 H13A 0.9300 . ?
C14 N2 1.299(5) . ?
C14 H14A 0.9300 . ?
C15 C33 1.390(6) . ?
C15 H15A 0.9300 . ?
C16 C25 1.379(6) . ?
C17 C26 1.380(6) . ?
C17 H17A 0.9300 . ?
C18 C21 1.374(5) . ?
C18 C19 1.374(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.370(6) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C28 1.387(6) . ?
C22 H22A 0.9300 . ?
C23 C35 1.389(7) . ?
C23 H23A 0.9300 . ?
C24 C31 1.375(6) . ?
C24 H24A 0.9300 . ?
C25 C32 1.367(7) . ?
C25 H25A 0.9300 . ?
C26 C30 1.360(7) . ?
C26 H26A 0.9300 . ?
C27 C38 1.387(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.354(6) . ?
C28 H28A 0.9300 . ?
C29 C33 1.359(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.359(7) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C38 1.373(7) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C40 1.379(6) . ?
C34 H34A 0.9300 . ?
C35 C39 1.354(8) . ?
C35 H35A 0.9300 . ?
C36 N2 1.427(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N2 1.451(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9300 . ?
C39 C40 1.363(7) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
N1 H1A 0.8600 . ?
N3 C41 1.331(12) . ?
N3 C42 1.452(10) . ?
N3 C43 1.464(9) . ?
O9 C41 1.243(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C41 H41A 0.9300 . ?
O9' C41' 1.311(17) . ?
C42' N3' 1.29(3) . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C43' N3' 1.53(3) . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?
C41' N3' 1.38(3) . ?
C41' H41B 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 Eu1 O1 151.75(8) . . ?
O3 Eu1 O4 96.45(10) . . ?
O1 Eu1 O4 102.41(10) . . ?
O3 Eu1 O5 88.06(10) . . ?
O1 Eu1 O5 79.21(9) . . ?
O4 Eu1 O5 69.56(9) . . ?
O3 Eu1 O1 142.04(8) . 2_666 ?
O1 Eu1 O1 63.56(9) . 2_666 ?
O4 Eu1 O1 78.30(10) . 2_666 ?
O5 Eu1 O1 123.39(9) . 2_666 ?
O3 Eu1 O2 72.26(8) . . ?
O1 Eu1 O2 79.89(8) . . ?
O4 Eu1 O2 141.21(9) . . ?
O5 Eu1 O2 73.01(9) . . ?
O1 Eu1 O2 132.94(9) 2_666 . ?
O3 Eu1 O7 77.35(8) . 2_666 ?
O1 Eu1 O7 128.25(8) . 2_666 ?
O4 Eu1 O7 72.86(9) . 2_666 ?
O5 Eu1 O7 137.65(10) . 2_666 ?
O1 Eu1 O7 65.11(8) 2_666 2_666 ?
O2 Eu1 O7 135.66(8) . 2_666 ?
O3 Eu1 O6 87.66(9) . . ?
O1 Eu1 O6 86.94(9) . . ?
O4 Eu1 O6 148.84(9) . . ?
O5 Eu1 O6 141.58(10) . . ?
O1 Eu1 O6 79.62(9) 2_666 . ?
O2 Eu1 O6 69.34(9) . . ?
O7 Eu1 O6 78.02(9) 2_666 . ?
O3 Eu1 C1 97.23(9) . 2_666 ?
O1 Eu1 C1 109.35(9) . 2_666 ?
O4 Eu1 C1 67.24(9) . 2_666 ?
O5 Eu1 C1 136.80(10) . 2_666 ?
O1 Eu1 C1 45.79(9) 2_666 2_666 ?
O2 Eu1 C1 149.19(8) . 2_666 ?
O7 Eu1 C1 20.10(8) 2_666 2_666 ?
O6 Eu1 C1 81.60(9) . 2_666 ?
O3 Eu1 Eu1 168.82(6) . 2_666 ?
O1 Eu1 Eu1 32.30(5) . 2_666 ?
O4 Eu1 Eu1 90.20(7) . 2_666 ?
O5 Eu1 Eu1 102.71(7) . 2_666 ?
O1 Eu1 Eu1 31.26(6) 2_666 2_666 ?
O2 Eu1 Eu1 107.75(6) . 2_666 ?
O7 Eu1 Eu1 96.18(6) 2_666 2_666 ?
O6 Eu1 Eu1 82.04(7) . 2_666 ?
C1 Eu1 Eu1 77.05(7) 2_666 2_666 ?
C2 O2 Eu1 132.7(2) . . ?
N1 O1 Eu1 127.50(18) . . ?
N1 O1 Eu1 115.72(19) . 2_666 ?
Eu1 O1 Eu1 116.44(9) . 2_666 ?
C3 O3 Eu1 136.5(2) . . ?
C1 O7 Eu1 118.1(2) . 2_666 ?
C4 O5 Eu1 138.7(2) . . ?
C14 O6 Eu1 136.2(3) . . ?
C7 O4 Eu1 139.7(3) . . ?
C16 O8 H8B 119.4 . . ?
O7 C1 N1 120.1(3) . . ?
O7 C1 C6 120.8(3) . . ?
N1 C1 C6 119.1(3) . . ?
O7 C1 Eu1 41.83(16) . 2_666 ?
N1 C1 Eu1 79.33(19) . 2_666 ?
C6 C1 Eu1 158.3(3) . 2_666 ?
O2 C2 C8 124.4(3) . . ?
O2 C2 C5 117.2(3) . . ?
C8 C2 C5 118.5(3) . . ?
O3 C3 C8 123.8(3) . . ?
O3 C3 C11 115.4(3) . . ?
C8 C3 C11 120.7(3) . . ?
O5 C4 C10 123.8(3) . . ?
O5 C4 C9 115.7(4) . . ?
C10 C4 C9 120.5(3) . . ?
C15 C5 C22 117.0(4) . . ?
C15 C5 C2 119.8(3) . . ?
C22 C5 C2 123.2(3) . . ?
C27 C6 C16 119.1(4) . . ?
C27 C6 C1 115.8(4) . . ?
C16 C6 C1 125.1(4) . . ?
O4 C7 C10 123.8(4) . . ?
O4 C7 C12 115.3(3) . . ?
C10 C7 C12 120.9(4) . . ?
C3 C8 C2 125.6(3) . . ?
C3 C8 H8A 117.2 . . ?
C2 C8 H8A 117.2 . . ?
C13 C9 C21 117.8(3) . . ?
C13 C9 C4 118.4(3) . . ?
C21 C9 C4 123.8(4) . . ?
C4 C10 C7 123.8(4) . . ?
C4 C10 H10A 118.1 . . ?
C7 C10 H10A 118.1 . . ?
C24 C11 C17 118.2(4) . . ?
C24 C11 C3 123.7(4) . . ?
C17 C11 C3 118.0(3) . . ?
C34 C12 C23 117.8(4) . . ?
C34 C12 C7 124.2(4) . . ?
C23 C12 C7 117.9(4) . . ?
C9 C13 C20 121.6(4) . . ?
C9 C13 H13A 119.2 . . ?
C20 C13 H13A 119.2 . . ?
O6 C14 N2 125.4(4) . . ?
O6 C14 H14A 117.3 . . ?
N2 C14 H14A 117.3 . . ?
C5 C15 C33 121.1(4) . . ?
C5 C15 H15A 119.4 . . ?
C33 C15 H15A 119.4 . . ?
O8 C16 C25 121.5(4) . . ?
O8 C16 C6 118.6(4) . . ?
C25 C16 C6 119.9(4) . . ?
C26 C17 C11 121.0(4) . . ?
C26 C17 H17A 119.5 . . ?
C11 C17 H17A 119.5 . . ?
C21 C18 C19 119.5(4) . . ?
C21 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C13 119.3(5) . . ?
C19 C20 H20A 120.3 . . ?
C13 C20 H20A 120.3 . . ?
C18 C21 C9 121.3(4) . . ?
C18 C21 H21A 119.3 . . ?
C9 C21 H21A 119.3 . . ?
C5 C22 C28 122.0(4) . . ?
C5 C22 H22A 119.0 . . ?
C28 C22 H22A 119.0 . . ?
C12 C23 C35 121.2(5) . . ?
C12 C23 H23A 119.4 . . ?
C35 C23 H23A 119.4 . . ?
C31 C24 C11 120.1(4) . . ?
C31 C24 H24A 119.9 . . ?
C11 C24 H24A 119.9 . . ?
C32 C25 C16 120.3(5) . . ?
C32 C25 H25A 119.8 . . ?
C16 C25 H25A 119.8 . . ?
C30 C26 C17 119.7(5) . . ?
C30 C26 H26A 120.2 . . ?
C17 C26 H26A 120.2 . . ?
C6 C27 C38 120.5(5) . . ?
C6 C27 H27A 119.8 . . ?
C38 C27 H27A 119.8 . . ?
C29 C28 C22 119.4(4) . . ?
C29 C28 H28A 120.3 . . ?
C22 C28 H28A 120.3 . . ?
C28 C29 C33 120.1(5) . . ?
C28 C29 H29A 119.9 . . ?
C33 C29 H29A 119.9 . . ?
C31 C30 C26 119.9(5) . . ?
C31 C30 H30A 120.0 . . ?
C26 C30 H30A 120.0 . . ?
C30 C31 C24 121.0(5) . . ?
C30 C31 H31A 119.5 . . ?
C24 C31 H31A 119.5 . . ?
C25 C32 C38 120.7(5) . . ?
C25 C32 H32A 119.6 . . ?
C38 C32 H32A 119.6 . . ?
C29 C33 C15 120.3(5) . . ?
C29 C33 H33A 119.9 . . ?
C15 C33 H33A 119.9 . . ?
C12 C34 C40 121.8(5) . . ?
C12 C34 H34A 119.1 . . ?
C40 C34 H34A 119.1 . . ?
C39 C35 C23 119.5(5) . . ?
C39 C35 H35A 120.3 . . ?
C23 C35 H35A 120.3 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 C27 119.5(5) . . ?
C32 C38 H38A 120.2 . . ?
C27 C38 H38A 120.2 . . ?
C35 C39 C40 120.5(5) . . ?
C35 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C39 C40 C34 119.1(5) . . ?
C39 C40 H40A 120.4 . . ?
C34 C40 H40A 120.4 . . ?
C1 N1 O1 118.2(3) . . ?
C1 N1 H1A 120.9 . . ?
O1 N1 H1A 120.9 . . ?
C14 N2 C36 121.0(4) . . ?
C14 N2 C37 121.7(4) . . ?
C36 N2 C37 117.4(4) . . ?
C41 N3 C42 123.4(9) . . ?
C41 N3 C43 118.7(7) . . ?
C42 N3 C43 117.7(8) . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C41 N3 118.8(10) . . ?
O9 C41 H41A 120.6 . . ?
N3 C41 H41A 120.6 . . ?
N3' C42' H42D 109.5 . . ?
N3' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
N3' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
N3' C43' H43D 109.5 . . ?
N3' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
N3' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
O9' C41' N3' 115(2) . . ?
O9' C41' H41B 122.3 . . ?
N3' C41' H41B 122.3 . . ?
C42' N3' C41' 118(2) . . ?
C42' N3' C43' 110(2) . . ?
C41' N3' C43' 132(2) . . ?

_refine_diff_density_max         1.255
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.083



