# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_AT2302A
_database_code_depnum_ccdc_archive 'CCDC 1423483'
_audit_update_record             
;
2015-09-10 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H98 Cu7 Gd2 N6 O26, 2(C2 H3 N)'
_chemical_formula_sum            'C102 H104 Cu7 Gd2 N8 O26'
_chemical_formula_weight         2617.21

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'
Cu Cu 0.3201 1.2651 '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                   11.991(3)
_cell_length_b                   14.520(4)
_cell_length_c                   16.537(4)
_cell_angle_alpha                68.40(2)
_cell_angle_beta                 69.42(2)
_cell_angle_gamma                84.05(2)
_cell_volume                     2505.1(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    12031
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       PLATE
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             1311
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.838
_shelx_estimated_absorpt_T_min   0.396
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KUMA KM4 diffractometer with CCD detector'
_diffrn_measurement_method       w/
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25865
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_max         28.561
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12167
_reflns_number_gt                8542
_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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0500P)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         12167
_refine_ls_number_parameters     662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Gd Gd 0.35050(2) 0.43744(2) 0.39196(2) 0.02291(7) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.02024(16) Uani 1 2 d S . P . .
Cu2 Cu 0.46056(5) 0.67700(4) 0.32987(4) 0.02386(13) Uani 1 1 d . . . . .
Cu3 Cu 0.65739(5) 0.53822(4) 0.26740(4) 0.02623(13) Uani 1 1 d . . . . .
Cu4 Cu 0.36234(5) 0.25684(4) 0.31129(4) 0.02721(14) Uani 1 1 d . . . . .
O2A O 0.5460(3) 0.7821(2) 0.2232(2) 0.0294(7) Uani 1 1 d . . . . .
C1A C 0.5373(4) 0.9010(3) 0.2958(3) 0.0252(10) Uani 1 1 d . . . . .
C2A C 0.5772(4) 0.8670(3) 0.2206(3) 0.0255(10) Uani 1 1 d . . . . .
C3A C 0.6589(5) 0.9290(4) 0.1350(4) 0.0365(12) Uani 1 1 d . . . . .
H3A H 0.6845 0.9076 0.0836 0.044 Uiso 1 1 calc R U . . .
C4A C 0.7008(5) 1.0167(4) 0.1246(4) 0.0374(12) Uani 1 1 d . . . . .
H4A H 0.7570 1.0544 0.0670 0.045 Uiso 1 1 calc R U . . .
C5A C 0.7065(6) 1.1464(4) 0.1857(4) 0.0484(15) Uani 1 1 d . . . . .
H5A H 0.7619 1.1844 0.1278 0.058 Uiso 1 1 calc R U . . .
C6A C 0.6697(6) 1.1825(4) 0.2571(4) 0.0469(15) Uani 1 1 d . . . . .
H6A H 0.6997 1.2446 0.2486 0.056 Uiso 1 1 calc R U . . .
C7A C 0.5891(6) 1.1275(4) 0.3404(4) 0.0467(15) Uani 1 1 d . . . . .
H7A H 0.5635 1.1525 0.3895 0.056 Uiso 1 1 calc R U . . .
C8A C 0.5447(5) 1.0373(4) 0.3545(4) 0.0387(13) Uani 1 1 d . . . . .
H8A H 0.4887 1.0017 0.4131 0.046 Uiso 1 1 calc R U . . .
C9A C 0.5802(4) 0.9959(3) 0.2841(4) 0.0289(11) Uani 1 1 d . . . . .
C10A C 0.6629(5) 1.0537(3) 0.1977(4) 0.0317(11) Uani 1 1 d . . . . .
C11A C 0.4569(4) 0.8427(3) 0.3838(3) 0.0257(10) Uani 1 1 d . . . . .
H11A H 0.4320 0.8716 0.4301 0.031 Uiso 1 1 calc R U . . .
N1A N 0.4145(3) 0.7549(3) 0.4072(3) 0.0243(8) Uani 1 1 d . . . . .
C12A C 0.3364(4) 0.7015(3) 0.5037(3) 0.0228(9) Uani 1 1 d . . . . .
C13A C 0.2340(4) 0.7649(4) 0.5382(4) 0.0315(11) Uani 1 1 d . . . . .
H13A H 0.2664 0.8229 0.5403 0.047 Uiso 1 1 calc R U . . .
H13B H 0.1820 0.7257 0.6003 0.047 Uiso 1 1 calc R U . . .
H13C H 0.1880 0.7868 0.4961 0.047 Uiso 1 1 calc R U . . .
C14A C 0.4074(4) 0.6710(3) 0.5701(3) 0.0233(9) Uani 1 1 d . . . . .
H14A H 0.4625 0.7267 0.5528 0.028 Uiso 1 1 calc R U . . .
H14B H 0.3509 0.6612 0.6331 0.028 Uiso 1 1 calc R U . . .
O14A O 0.4748(3) 0.5844(2) 0.5734(2) 0.0247(7) Uani 1 1 d . . . . .
C15A C 0.2859(4) 0.6111(3) 0.4998(3) 0.0236(9) Uani 1 1 d . . . . .
H15A H 0.2519 0.5622 0.5632 0.028 Uiso 1 1 calc R U . . .
H15B H 0.2210 0.6318 0.4734 0.028 Uiso 1 1 calc R U . . .
O15A O 0.3771(3) 0.5662(2) 0.4445(2) 0.0230(7) Uani 1 1 d . . . . .
O2B O 0.8114(3) 0.4912(3) 0.2657(3) 0.0357(8) Uani 1 1 d . . . . .
C1B C 0.8580(5) 0.4281(4) 0.1420(4) 0.0370(12) Uani 1 1 d . . . . .
C2B C 0.8810(5) 0.4440(4) 0.2137(4) 0.0374(12) Uani 1 1 d . . . . .
C3B C 0.9860(5) 0.4041(4) 0.2353(5) 0.0517(16) Uani 1 1 d . . . . .
H3B H 1.0016 0.4147 0.2838 0.062 Uiso 1 1 calc R U . . .
C4B C 1.0630(5) 0.3517(5) 0.1879(6) 0.065(2) Uani 1 1 d . . . . .
H4B H 1.1308 0.3248 0.2047 0.078 Uiso 1 1 calc R U . . .
C5B C 1.1254(7) 0.2792(5) 0.0637(6) 0.075(2) Uani 1 1 d . . . . .
H5B H 1.1912 0.2503 0.0824 0.090 Uiso 1 1 calc R U . . .
C6B C 1.1104(8) 0.2662(6) -0.0079(6) 0.087(3) Uani 1 1 d . . . . .
H6B H 1.1647 0.2281 -0.0395 0.104 Uiso 1 1 calc R U . . .
C7B C 1.0151(8) 0.3088(6) -0.0353(5) 0.079(3) Uani 1 1 d . . . . .
H7B H 1.0064 0.3017 -0.0876 0.095 Uiso 1 1 calc R U . . .
C8B C 0.9321(6) 0.3615(5) 0.0111(5) 0.0620(19) Uani 1 1 d . . . . .
H8B H 0.8666 0.3887 -0.0088 0.074 Uiso 1 1 calc R U . . .
C9B C 0.9436(5) 0.3753(4) 0.0880(4) 0.0457(15) Uani 1 1 d . . . . .
C10B C 1.0444(6) 0.3357(5) 0.1125(5) 0.0575(18) Uani 1 1 d . . . . .
C11B C 0.7524(5) 0.4609(3) 0.1210(3) 0.0343(12) Uani 1 1 d . . . . .
H11B H 0.7457 0.4500 0.0696 0.041 Uiso 1 1 calc R U . . .
N1N N 0.6642(4) 0.5040(3) 0.1639(3) 0.0281(9) Uani 1 1 d . . . . .
C12B C 0.5564(5) 0.5305(4) 0.1359(3) 0.0318(11) Uani 1 1 d . . . . .
C13B C 0.5909(6) 0.5768(4) 0.0294(3) 0.0397(13) Uani 1 1 d . . . . .
H13D H 0.6310 0.5276 0.0020 0.060 Uiso 1 1 calc R U . . .
H13E H 0.6446 0.6344 0.0056 0.060 Uiso 1 1 calc R U . . .
H13F H 0.5188 0.5978 0.0131 0.060 Uiso 1 1 calc R U . . .
C14B C 0.4949(5) 0.6069(4) 0.1771(3) 0.0306(11) Uani 1 1 d . . . . .
H14C H 0.5370 0.6720 0.1394 0.037 Uiso 1 1 calc R U . . .
H14D H 0.4120 0.6137 0.1768 0.037 Uiso 1 1 calc R U . . .
O14B O 0.4938(3) 0.5784(2) 0.2703(2) 0.0245(7) Uani 1 1 d . . . . .
C15B C 0.4800(5) 0.4384(4) 0.1675(3) 0.0342(12) Uani 1 1 d . . . . .
H15X H 0.4145 0.4569 0.1417 0.041 Uiso 1 1 calc R U . . .
H15Y H 0.5293 0.3906 0.1410 0.041 Uiso 1 1 calc R U . . .
O15B O 0.4299(3) 0.3902(2) 0.2640(2) 0.0271(7) Uani 1 1 d . . . . .
O2C O 0.3982(3) 0.2373(2) 0.1984(2) 0.0353(8) Uani 1 1 d . . . . .
C1C C 0.2981(4) 0.0780(3) 0.2565(3) 0.0281(10) Uani 1 1 d . . . . .
C2C C 0.3728(4) 0.1586(3) 0.1871(3) 0.0272(10) Uani 1 1 d . . . . .
C3C C 0.4246(5) 0.1556(4) 0.0964(4) 0.0328(11) Uani 1 1 d . . . . .
H3C H 0.4761 0.2089 0.0493 0.039 Uiso 1 1 calc R U . . .
C4C C 0.4030(5) 0.0798(4) 0.0750(4) 0.0389(12) Uani 1 1 d . . . . .
H4C H 0.4378 0.0820 0.0130 0.047 Uiso 1 1 calc R U . . .
C5C C 0.3123(5) -0.0850(4) 0.1204(4) 0.0461(14) Uani 1 1 d . . . . .
H5C H 0.3474 -0.0828 0.0585 0.055 Uiso 1 1 calc R U . . .
C6C C 0.2465(6) -0.1658(4) 0.1857(4) 0.0510(16) Uani 1 1 d . . . . .
H6C H 0.2381 -0.2207 0.1699 0.061 Uiso 1 1 calc R U . . .
C7C C 0.1911(6) -0.1688(4) 0.2758(4) 0.0474(15) Uani 1 1 d . . . . .
H7C H 0.1433 -0.2250 0.3213 0.057 Uiso 1 1 calc R U . . .
C8C C 0.2058(5) -0.0895(4) 0.2993(4) 0.0369(12) Uani 1 1 d . . . . .
H8C H 0.1672 -0.0922 0.3612 0.044 Uiso 1 1 calc R U . . .
C9C C 0.2765(4) -0.0048(3) 0.2338(4) 0.0292(11) Uani 1 1 d . . . . .
C10C C 0.3299(5) -0.0033(4) 0.1425(4) 0.0340(12) Uani 1 1 d . . . . .
C11C C 0.2400(5) 0.0764(4) 0.3484(4) 0.0354(12) Uani 1 1 d . . . . .
H11C H 0.1825 0.0246 0.3895 0.043 Uiso 1 1 calc R U . . .
N1C N 0.2595(4) 0.1402(3) 0.3805(3) 0.0321(9) Uani 1 1 d . . . . .
C12C C 0.1888(6) 0.1393(5) 0.4747(4) 0.0575(19) Uani 1 1 d . . . . .
C13C C 0.1448(10) 0.0370(6) 0.5477(5) 0.127(5) Uani 1 1 d . . . . .
H13G H 0.0953 0.0056 0.5284 0.190 Uiso 1 1 calc R U . . .
H13H H 0.0977 0.0440 0.6069 0.190 Uiso 1 1 calc R U . . .
H13I H 0.2134 -0.0041 0.5547 0.190 Uiso 1 1 calc R U . . .
C14C C 0.2711(6) 0.1861(4) 0.5023(4) 0.0445(14) Uani 1 1 d . . . . .
H14E H 0.2238 0.2049 0.5561 0.053 Uiso 1 1 calc R U . . .
H14F H 0.3299 0.1372 0.5206 0.053 Uiso 1 1 calc R U . . .
O14C O 0.3313(3) 0.2707(2) 0.4283(2) 0.0287(7) Uani 1 1 d . . . . .
C15C C 0.0849(6) 0.2094(7) 0.4588(7) 0.096(3) Uani 1 1 d . . . . .
H15E H 0.1112 0.2600 0.3970 0.115 Uiso 1 1 d . U . . .
H15F H 0.0292 0.1723 0.4489 0.115 Uiso 0.7024 1 d . U P . .
H15G H 0.0540 0.2410 0.5057 0.115 Uiso 0.2976 1 d . U P . .
O15C O 0.0164(6) 0.2519(5) 0.5216(5) 0.065(2) Uani 0.702(9) 1 d . . P . .
H15C H 0.0396 0.3110 0.5037 0.097 Uiso 0.702(9) 1 d R U P . .
O16C O 0.0087(13) 0.1231(10) 0.4807(10) 0.058(5) Uiso 0.298(9) 1 d . . P . .
H16C H -0.0159 0.1331 0.4366 0.086 Uiso 0.298(9) 1 d R U P . .
O1 O 0.6457(3) 0.6001(2) 0.3594(2) 0.0247(7) Uani 1 1 d . . . . .
O2 O 0.7387(3) 0.6330(2) 0.4403(2) 0.0293(7) Uani 1 1 d . . . . .
C1 C 0.7272(4) 0.6451(3) 0.3659(3) 0.0228(9) Uani 1 1 d . . . . .
C2 C 0.8105(5) 0.7159(4) 0.2769(3) 0.0336(11) Uani 1 1 d . . . . .
H2A H 0.8653 0.7485 0.2909 0.050 Uiso 1 1 calc R U . . .
H2B H 0.7641 0.7660 0.2449 0.050 Uiso 1 1 calc R U . . .
H2C H 0.8562 0.6790 0.2373 0.050 Uiso 1 1 calc R U . . .
O3 O 0.2351(3) 0.5717(3) 0.3235(3) 0.0487(10) Uani 1 1 d . . . . .
O4 O 0.1367(4) 0.4345(3) 0.4164(3) 0.0624(13) Uani 1 1 d . . . . .
C3 C 0.1391(5) 0.5235(4) 0.3647(4) 0.0380(13) Uani 1 1 d . . . . .
C4 C 0.0279(6) 0.5739(5) 0.3535(6) 0.0619(19) Uani 1 1 d . . . . .
H4D H 0.0141 0.6286 0.3767 0.093 Uiso 1 1 calc R U . . .
H4E H -0.0397 0.5263 0.3884 0.093 Uiso 1 1 calc R U . . .
H4F H 0.0360 0.5999 0.2879 0.093 Uiso 1 1 calc R U . . .
N10 N 0.0130(17) -0.0924(14) 0.0648(14) 0.186(8) Uiso 0.718(9) 1 d . . P A 3
C10 C 0.0031(16) -0.0477(13) 0.1108(13) 0.127(6) Uiso 0.718(9) 1 d . . P A 3
C20 C -0.0054(11) 0.0085(10) 0.1616(9) 0.087(4) Uiso 0.718(9) 1 d . . P A 3
H20A H -0.0833 -0.0040 0.2109 0.131 Uiso 0.718(9) 1 calc R U P A 3
H20B H 0.0029 0.0786 0.1219 0.131 Uiso 0.718(9) 1 calc R U P A 3
H20C H 0.0578 -0.0082 0.1889 0.131 Uiso 0.718(9) 1 calc R U P A 3
N20 N 0.003(2) 0.1393(16) 0.2959(15) 0.068(7) Uiso 0.282(9) 1 d . . P A 4
C30 C -0.002(2) 0.1006(17) 0.2518(16) 0.053(6) Uiso 0.282(9) 1 d . . P A 4
C40 C -0.009(3) 0.058(2) 0.195(2) 0.077(8) Uiso 0.282(9) 1 d . . P A 4
H40A H -0.0851 0.0739 0.1839 0.115 Uiso 0.282(9) 1 calc R U P A 4
H40B H -0.0034 -0.0135 0.2223 0.115 Uiso 0.282(9) 1 calc R U P A 4
H40C H 0.0567 0.0838 0.1359 0.115 Uiso 0.282(9) 1 calc R U P A 4


_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
Gd O14C 2.286(3) . ?
Gd O15B 2.317(3) . ?
Gd O14A 2.322(3) 2_666 ?
Gd O15A 2.422(3) . ?
Gd O3 2.432(4) . ?
Gd O2 2.436(3) 2_666 ?
Gd O4 2.454(4) . ?
Gd O14B 2.541(3) . ?
Gd C3 2.815(5) . ?
Gd Cu1 3.3190(7) . ?
Gd Cu4 3.3229(10) . ?
Gd Cu2 3.5022(12) . ?
Cu1 O14A 1.956(3) 2_666 ?
Cu1 O14A 1.956(3) . ?
Cu1 O15A 1.987(3) 2_666 ?
Cu1 O15A 1.987(3) . ?
Cu1 O1 2.399(3) . ?
Cu1 O1 2.399(3) 2_666 ?
Cu1 Gd 3.3189(7) 2_666 ?
Cu2 O2A 1.887(3) . ?
Cu2 N1A 1.913(4) . ?
Cu2 O14B 1.956(3) . ?
Cu2 O15A 1.984(3) . ?
Cu3 O2B 1.895(3) . ?
Cu3 N1N 1.924(4) . ?
Cu3 O14B 1.976(3) . ?
Cu3 O1 1.994(3) . ?
Cu4 O2C 1.885(3) . ?
Cu4 O14C 1.920(3) . ?
Cu4 N1C 1.927(4) . ?
Cu4 O15B 1.946(3) . ?
O2A C2A 1.307(5) . ?
C1A C2A 1.415(6) . ?
C1A C11A 1.429(7) . ?
C1A C9A 1.443(6) . ?
C2A C3A 1.430(7) . ?
C3A C4A 1.347(7) . ?
C3A H3A 0.9500 . ?
C4A C10A 1.413(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.378(8) . ?
C5A C10A 1.416(7) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.372(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.373(7) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.419(7) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.422(7) . ?
C11A N1A 1.291(5) . ?
C11A H11A 0.9500 . ?
N1A C12A 1.488(6) . ?
C12A C13A 1.529(6) . ?
C12A C14A 1.532(6) . ?
C12A C15A 1.532(6) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A O14A 1.417(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
O14A Gd 2.322(3) 2_666 ?
C15A O15A 1.431(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
O2B C2B 1.311(6) . ?
C1B C2B 1.407(8) . ?
C1B C11B 1.419(8) . ?
C1B C9B 1.462(7) . ?
C2B C3B 1.436(8) . ?
C3B C4B 1.354(8) . ?
C3B H3B 0.9500 . ?
C4B C10B 1.441(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.338(12) . ?
C5B C10B 1.427(8) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.381(12) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.379(9) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.411(9) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.409(9) . ?
C11B N1N 1.295(6) . ?
C11B H11B 0.9500 . ?
N1N C12B 1.491(6) . ?
C12B C14B 1.508(7) . ?
C12B C15B 1.518(7) . ?
C12B C13B 1.548(7) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B O14B 1.436(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B O15B 1.410(6) . ?
C15B H15X 0.9900 . ?
C15B H15Y 0.9900 . ?
O2C C2C 1.305(5) . ?
C1C C2C 1.413(7) . ?
C1C C11C 1.425(7) . ?
C1C C9C 1.455(6) . ?
C2C C3C 1.424(7) . ?
C3C C4C 1.347(7) . ?
C3C H3C 0.9500 . ?
C4C C10C 1.418(7) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.352(8) . ?
C5C C10C 1.418(7) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.388(8) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.389(7) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.412(7) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.411(7) . ?
C11C N1C 1.300(6) . ?
C11C H11C 0.9500 . ?
N1C C12C 1.484(7) . ?
C12C C14C 1.526(8) . ?
C12C C13C 1.528(9) . ?
C12C C15C 1.558(12) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C O14C 1.409(6) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C O15C 1.379(8) . ?
C15C O16C 1.484(16) . ?
C15C H15E 0.9757 . ?
C15C H15F 0.9895 . ?
C15C H15G 0.9882 . ?
O15C H15G 0.4790 . ?
O15C H15C 0.8400 . ?
O16C H15F 0.7184 . ?
O16C H16C 0.8400 . ?
O1 C1 1.285(5) . ?
O2 C1 1.232(5) . ?
O2 Gd 2.436(3) 2_666 ?
C1 C2 1.512(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.242(7) . ?
O4 C3 1.257(6) . ?
C3 C4 1.490(8) . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
N10 C10 1.14(2) . ?
C10 C20 1.34(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N20 C30 1.09(3) . ?
C30 C40 1.33(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14C Gd O15B 67.19(11) . . ?
O14C Gd O14A 90.78(11) . 2_666 ?
O15B Gd O14A 94.71(11) . 2_666 ?
O14C Gd O15A 145.58(11) . . ?
O15B Gd O15A 139.62(11) . . ?
O14A Gd O15A 69.54(10) 2_666 . ?
O14C Gd O3 129.60(13) . . ?
O15B Gd O3 95.64(13) . . ?
O14A Gd O3 139.06(12) 2_666 . ?
O15A Gd O3 77.12(12) . . ?
O14C Gd O2 74.02(11) . 2_666 ?
O15B Gd O2 141.05(11) . 2_666 ?
O14A Gd O2 82.14(11) 2_666 2_666 ?
O15A Gd O2 75.45(10) . 2_666 ?
O3 Gd O2 112.10(13) . 2_666 ?
O14C Gd O4 83.48(13) . . ?
O15B Gd O4 101.32(15) . . ?
O14A Gd O4 159.24(14) 2_666 . ?
O15A Gd O4 104.81(13) . . ?
O3 Gd O4 52.57(14) . . ?
O2 Gd O4 77.10(14) 2_666 . ?
O14C Gd O14B 137.27(11) . . ?
O15B Gd O14B 74.89(10) . . ?
O14A Gd O14B 73.06(10) 2_666 . ?
O15A Gd O14B 65.06(10) . . ?
O3 Gd O14B 71.71(12) . . ?
O2 Gd O14B 138.58(10) 2_666 . ?
O4 Gd O14B 123.77(12) . . ?
O14C Gd C3 107.46(14) . . ?
O15B Gd C3 100.07(14) . . ?
O14A Gd C3 159.89(12) 2_666 . ?
O15A Gd C3 90.40(12) . . ?
O3 Gd C3 26.10(14) . . ?
O2 Gd C3 94.56(15) 2_666 . ?
O4 Gd C3 26.49(14) . . ?
O14B Gd C3 97.65(14) . . ?
O14C Gd Cu1 114.67(8) . . ?
O15B Gd Cu1 126.98(8) . . ?
O14A Gd Cu1 35.29(7) 2_666 . ?
O15A Gd Cu1 36.43(7) . . ?
O3 Gd Cu1 113.18(10) . . ?
O2 Gd Cu1 67.07(7) 2_666 . ?
O4 Gd Cu1 131.65(12) . . ?
O14B Gd Cu1 73.68(7) . . ?
C3 Gd Cu1 125.50(10) . . ?
O14C Gd Cu4 34.10(8) . . ?
O15B Gd Cu4 34.92(8) . . ?
O14A Gd Cu4 101.67(7) 2_666 . ?
O15A Gd Cu4 170.54(7) . . ?
O3 Gd Cu4 109.28(10) . . ?
O2 Gd Cu4 107.47(8) 2_666 . ?
O4 Gd Cu4 84.65(12) . . ?
O14B Gd Cu4 109.67(7) . . ?
C3 Gd Cu4 98.25(10) . . ?
Cu1 Gd Cu4 135.806(17) . . ?
O14C Gd Cu2 164.42(8) . . ?
O15B Gd Cu2 107.80(8) . . ?
O14A Gd Cu2 74.67(7) 2_666 . ?
O15A Gd Cu2 33.21(8) . . ?
O3 Gd Cu2 64.45(9) . . ?
O2 Gd Cu2 108.66(7) 2_666 . ?
O4 Gd Cu2 112.10(10) . . ?
O14B Gd Cu2 33.19(7) . . ?
C3 Gd Cu2 87.80(11) . . ?
Cu1 Gd Cu2 55.471(19) . . ?
Cu4 Gd Cu2 142.72(2) . . ?
O14A Cu1 O14A 180.0 2_666 . ?
O14A Cu1 O15A 93.30(12) 2_666 2_666 ?
O14A Cu1 O15A 86.70(12) . 2_666 ?
O14A Cu1 O15A 86.70(12) 2_666 . ?
O14A Cu1 O15A 93.30(12) . . ?
O15A Cu1 O15A 180.0 2_666 . ?
O14A Cu1 O1 80.19(12) 2_666 . ?
O14A Cu1 O1 99.81(12) . . ?
O15A Cu1 O1 92.83(12) 2_666 . ?
O15A Cu1 O1 87.17(12) . . ?
O14A Cu1 O1 99.81(12) 2_666 2_666 ?
O14A Cu1 O1 80.19(12) . 2_666 ?
O15A Cu1 O1 87.17(12) 2_666 2_666 ?
O15A Cu1 O1 92.83(12) . 2_666 ?
O1 Cu1 O1 180.0 . 2_666 ?
O14A Cu1 Gd 136.71(9) 2_666 2_666 ?
O14A Cu1 Gd 43.29(9) . 2_666 ?
O15A Cu1 Gd 46.39(8) 2_666 2_666 ?
O15A Cu1 Gd 133.61(8) . 2_666 ?
O1 Cu1 Gd 86.07(7) . 2_666 ?
O1 Cu1 Gd 93.93(7) 2_666 2_666 ?
O14A Cu1 Gd 43.29(9) 2_666 . ?
O14A Cu1 Gd 136.71(9) . . ?
O15A Cu1 Gd 133.61(8) 2_666 . ?
O15A Cu1 Gd 46.39(8) . . ?
O1 Cu1 Gd 93.93(7) . . ?
O1 Cu1 Gd 86.07(7) 2_666 . ?
Gd Cu1 Gd 180.0 2_666 . ?
O2A Cu2 N1A 94.38(15) . . ?
O2A Cu2 O14B 95.50(13) . . ?
N1A Cu2 O14B 170.10(15) . . ?
O2A Cu2 O15A 177.19(13) . . ?
N1A Cu2 O15A 84.76(14) . . ?
O14B Cu2 O15A 85.34(13) . . ?
O2A Cu2 Gd 139.51(9) . . ?
N1A Cu2 Gd 125.08(12) . . ?
O14B Cu2 Gd 45.32(10) . . ?
O15A Cu2 Gd 41.96(8) . . ?
O2B Cu3 N1N 93.76(16) . . ?
O2B Cu3 O14B 176.22(13) . . ?
N1N Cu3 O14B 84.26(15) . . ?
O2B Cu3 O1 92.04(13) . . ?
N1N Cu3 O1 168.93(15) . . ?
O14B Cu3 O1 90.44(12) . . ?
O2C Cu4 O14C 176.81(15) . . ?
O2C Cu4 N1C 93.17(16) . . ?
O14C Cu4 N1C 85.91(15) . . ?
O2C Cu4 O15B 99.09(14) . . ?
O14C Cu4 O15B 82.41(13) . . ?
N1C Cu4 O15B 163.58(16) . . ?
O2C Cu4 Gd 140.35(10) . . ?
O14C Cu4 Gd 41.85(9) . . ?
N1C Cu4 Gd 122.18(12) . . ?
O15B Cu4 Gd 42.98(9) . . ?
C2A O2A Cu2 126.3(3) . . ?
C2A C1A C11A 121.5(4) . . ?
C2A C1A C9A 119.5(4) . . ?
C11A C1A C9A 119.0(4) . . ?
O2A C2A C1A 125.0(4) . . ?
O2A C2A C3A 116.7(4) . . ?
C1A C2A C3A 118.3(4) . . ?
C4A C3A C2A 122.2(5) . . ?
C4A C3A H3A 118.9 . . ?
C2A C3A H3A 118.9 . . ?
C3A C4A C10A 121.3(5) . . ?
C3A C4A H4A 119.3 . . ?
C10A C4A H4A 119.3 . . ?
C6A C5A C10A 120.9(5) . . ?
C6A C5A H5A 119.6 . . ?
C10A C5A H5A 119.6 . . ?
C7A C6A C5A 119.2(5) . . ?
C7A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
C6A C7A C8A 121.5(5) . . ?
C6A C7A H7A 119.2 . . ?
C8A C7A H7A 119.2 . . ?
C7A C8A C9A 121.8(5) . . ?
C7A C8A H8A 119.1 . . ?
C9A C8A H8A 119.1 . . ?
C8A C9A C10A 116.3(4) . . ?
C8A C9A C1A 123.9(5) . . ?
C10A C9A C1A 119.7(4) . . ?
C4A C10A C5A 120.9(5) . . ?
C4A C10A C9A 118.9(4) . . ?
C5A C10A C9A 120.2(5) . . ?
N1A C11A C1A 127.0(4) . . ?
N1A C11A H11A 116.5 . . ?
C1A C11A H11A 116.5 . . ?
C11A N1A C12A 120.5(4) . . ?
C11A N1A Cu2 124.4(3) . . ?
C12A N1A Cu2 114.6(3) . . ?
N1A C12A C13A 112.1(4) . . ?
N1A C12A C14A 111.0(4) . . ?
C13A C12A C14A 107.7(4) . . ?
N1A C12A C15A 104.9(3) . . ?
C13A C12A C15A 109.5(4) . . ?
C14A C12A C15A 111.6(4) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O14A C14A C12A 116.5(3) . . ?
O14A C14A H14A 108.2 . . ?
C12A C14A H14A 108.2 . . ?
O14A C14A H14B 108.2 . . ?
C12A C14A H14B 108.2 . . ?
H14A C14A H14B 107.3 . . ?
C14A O14A Cu1 129.8(3) . . ?
C14A O14A Gd 122.3(2) . 2_666 ?
Cu1 O14A Gd 101.42(12) . 2_666 ?
O15A C15A C12A 110.6(4) . . ?
O15A C15A H15A 109.5 . . ?
C12A C15A H15A 109.5 . . ?
O15A C15A H15B 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 108.1 . . ?
C15A O15A Cu2 105.5(2) . . ?
C15A O15A Cu1 114.4(3) . . ?
Cu2 O15A Cu1 106.36(14) . . ?
C15A O15A Gd 126.9(2) . . ?
Cu2 O15A Gd 104.83(13) . . ?
Cu1 O15A Gd 97.17(11) . . ?
C2B O2B Cu3 127.1(3) . . ?
C2B C1B C11B 121.8(5) . . ?
C2B C1B C9B 119.8(5) . . ?
C11B C1B C9B 118.5(5) . . ?
O2B C2B C1B 124.9(5) . . ?
O2B C2B C3B 115.7(5) . . ?
C1B C2B C3B 119.3(5) . . ?
C4B C3B C2B 121.1(6) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.5 . . ?
C3B C4B C10B 121.4(6) . . ?
C3B C4B H4B 119.3 . . ?
C10B C4B H4B 119.3 . . ?
C6B C5B C10B 121.3(8) . . ?
C6B C5B H5B 119.3 . . ?
C10B C5B H5B 119.3 . . ?
C5B C6B C7B 119.2(7) . . ?
C5B C6B H6B 120.4 . . ?
C7B C6B H6B 120.4 . . ?
C8B C7B C6B 122.0(8) . . ?
C8B C7B H7B 119.0 . . ?
C6B C7B H7B 119.0 . . ?
C7B C8B C9B 120.5(8) . . ?
C7B C8B H8B 119.7 . . ?
C9B C8B H8B 119.7 . . ?
C10B C9B C8B 117.1(6) . . ?
C10B C9B C1B 119.2(5) . . ?
C8B C9B C1B 123.8(6) . . ?
C9B C10B C5B 119.9(7) . . ?
C9B C10B C4B 119.2(5) . . ?
C5B C10B C4B 121.0(7) . . ?
N1N C11B C1B 127.3(5) . . ?
N1N C11B H11B 116.3 . . ?
C1B C11B H11B 116.3 . . ?
C11B N1N C12B 121.1(4) . . ?
C11B N1N Cu3 124.8(4) . . ?
C12B N1N Cu3 114.1(3) . . ?
N1N C12B C14B 105.6(3) . . ?
N1N C12B C15B 110.2(4) . . ?
C14B C12B C15B 114.0(5) . . ?
N1N C12B C13B 111.2(4) . . ?
C14B C12B C13B 109.0(4) . . ?
C15B C12B C13B 106.8(4) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
O14B C14B C12B 110.3(4) . . ?
O14B C14B H14C 109.6 . . ?
C12B C14B H14C 109.6 . . ?
O14B C14B H14D 109.6 . . ?
C12B C14B H14D 109.6 . . ?
H14C C14B H14D 108.1 . . ?
C14B O14B Cu2 119.5(3) . . ?
C14B O14B Cu3 106.4(3) . . ?
Cu2 O14B Cu3 103.45(13) . . ?
C14B O14B Gd 116.7(3) . . ?
Cu2 O14B Gd 101.49(13) . . ?
Cu3 O14B Gd 108.17(13) . . ?
O15B C15B C12B 115.6(4) . . ?
O15B C15B H15X 108.4 . . ?
C12B C15B H15X 108.4 . . ?
O15B C15B H15Y 108.4 . . ?
C12B C15B H15Y 108.4 . . ?
H15X C15B H15Y 107.4 . . ?
C15B O15B Cu4 118.5(3) . . ?
C15B O15B Gd 136.6(3) . . ?
Cu4 O15B Gd 102.09(14) . . ?
C2C O2C Cu4 126.9(3) . . ?
C2C C1C C11C 121.7(4) . . ?
C2C C1C C9C 119.7(4) . . ?
C11C C1C C9C 118.6(4) . . ?
O2C C2C C1C 125.6(4) . . ?
O2C C2C C3C 116.3(4) . . ?
C1C C2C C3C 118.1(4) . . ?
C4C C3C C2C 122.1(5) . . ?
C4C C3C H3C 118.9 . . ?
C2C C3C H3C 118.9 . . ?
C3C C4C C10C 121.8(5) . . ?
C3C C4C H4C 119.1 . . ?
C10C C4C H4C 119.1 . . ?
C6C C5C C10C 121.3(5) . . ?
C6C C5C H5C 119.4 . . ?
C10C C5C H5C 119.4 . . ?
C5C C6C C7C 120.1(5) . . ?
C5C C6C H6C 119.9 . . ?
C7C C6C H6C 119.9 . . ?
C6C C7C C8C 119.9(5) . . ?
C6C C7C H7C 120.1 . . ?
C8C C7C H7C 120.1 . . ?
C7C C8C C9C 121.8(5) . . ?
C7C C8C H8C 119.1 . . ?
C9C C8C H8C 119.1 . . ?
C10C C9C C8C 117.0(4) . . ?
C10C C9C C1C 119.5(4) . . ?
C8C C9C C1C 123.5(5) . . ?
C9C C10C C5C 119.9(5) . . ?
C9C C10C C4C 118.6(4) . . ?
C5C C10C C4C 121.4(5) . . ?
N1C C11C C1C 125.1(5) . . ?
N1C C11C H11C 117.5 . . ?
C1C C11C H11C 117.5 . . ?
C11C N1C C12C 122.4(4) . . ?
C11C N1C Cu4 126.4(4) . . ?
C12C N1C Cu4 110.7(3) . . ?
N1C C12C C14C 105.2(5) . . ?
N1C C12C C13C 115.4(5) . . ?
C14C C12C C13C 109.5(6) . . ?
N1C C12C C15C 103.2(6) . . ?
C14C C12C C15C 110.4(5) . . ?
C13C C12C C15C 112.7(7) . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
O14C C14C C12C 110.6(5) . . ?
O14C C14C H14E 109.5 . . ?
C12C C14C H14E 109.5 . . ?
O14C C14C H14F 109.5 . . ?
C12C C14C H14F 109.5 . . ?
H14E C14C H14F 108.1 . . ?
C14C O14C Cu4 111.4(3) . . ?
C14C O14C Gd 140.2(3) . . ?
Cu4 O14C Gd 104.05(14) . . ?
O15C C15C O16C 102.2(8) . . ?
O15C C15C C12C 122.7(8) . . ?
O16C C15C C12C 90.4(8) . . ?
O15C C15C H15E 109.5 . . ?
O16C C15C H15E 121.3 . . ?
C12C C15C H15E 110.3 . . ?
O15C C15C H15F 106.6 . . ?
C12C C15C H15F 107.1 . . ?
H15E C15C H15F 97.6 . . ?
O16C C15C H15G 111.8 . . ?
C12C C15C H15G 111.6 . . ?
H15E C15C H15G 109.9 . . ?
H15F C15C H15G 119.4 . . ?
C15C O15C H15C 109.5 . . ?
C15C O16C H16C 108.8 . . ?
C1 O1 Cu3 129.1(3) . . ?
C1 O1 Cu1 117.8(3) . . ?
Cu3 O1 Cu1 105.01(12) . . ?
C1 O2 Gd 145.7(3) . 2_666 ?
O2 C1 O1 122.9(4) . . ?
O2 C1 C2 120.2(4) . . ?
O1 C1 C2 116.9(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Gd 94.4(3) . . ?
C3 O4 Gd 93.0(3) . . ?
O3 C3 O4 120.0(5) . . ?
O3 C3 C4 118.9(5) . . ?
O4 C3 C4 121.2(5) . . ?
O3 C3 Gd 59.5(3) . . ?
O4 C3 Gd 60.5(3) . . ?
C4 C3 Gd 176.0(4) . . ?
C3 C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C3 C4 H4F 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
N10 C10 C20 177(2) . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N20 C30 C40 177(3) . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13A H13C O16C 0.98 2.55 3.240(15) 127.1 2_566
C15A H15A O2B 0.99 2.49 3.397(6) 152.9 2_666
C14B H14C O2A 0.99 2.50 3.083(5) 117.1 .
C14B H14D O3 0.99 2.51 3.154(7) 122.0 .
C13C H13G O16C 0.98 2.43 3.365(16) 159.8 2_556
C14C H14E O2 0.99 2.47 3.084(6) 120.0 2_666
O15C H15C O4 0.84 2.00 2.787(8) 155.7 .
O16C H16C N20 0.84 2.23 3.00(3) 154.1 .

_refine_diff_density_max         1.03
_refine_diff_density_min         -1.03
_refine_diff_density_rms         0.147

_shelxl_version_number           2013-2

