# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Nd-MOF1
_database_code_depnum_ccdc_archive 'CCDC 2352103'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H24 N5 Nd O7'
_chemical_formula_weight         734.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.2168(4)
_cell_length_b                   13.7528(3)
_cell_length_c                   31.2747(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7405.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10140
_cell_measurement_theta_min      3.7620
_cell_measurement_theta_max      74.4120

_exptl_crystal_description       rhomb
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             2936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11484
_exptl_crystal_size_mid          0.09192
_exptl_crystal_size_min          0.08605
_exptl_absorpt_coefficient_mu    11.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            32853
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.819
_diffrn_reflns_theta_max         74.440
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7468
_reflns_number_gt                5552
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0786P)²+15.6534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7468
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.3962(8) 0.9261(6) 0.3988(3) 0.096(4) Uani 1 1 d . . . . .
H1 H 0.410085 0.985108 0.384997 0.115 Uiso 1 1 calc R U . . .
C2 C 0.5565(5) 0.6078(6) 0.3591(3) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.593075 0.612219 0.336449 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3390(11) 0.9289(9) 0.4317(4) 0.166(9) Uani 1 1 d . . . . .
H3 H 0.313473 0.988055 0.438626 0.200 Uiso 1 1 calc R U . . .
C4 C 0.4152(5) 0.7618(5) 0.4096(2) 0.059(2) Uani 1 1 d . . . . .
C5 C 0.4597(4) 0.6767(5) 0.3997(2) 0.0371(14) Uani 1 1 d . . . . .
C6 C 0.5533(6) 0.5216(7) 0.3815(3) 0.089(4) Uani 1 1 d . . . . .
H6 H 0.587013 0.469379 0.374455 0.106 Uiso 1 1 calc R U . . .
C7 C 0.3211(11) 0.8445(8) 0.4534(5) 0.176(10) Uani 1 1 d . . . . .
H7 H 0.283074 0.844894 0.475392 0.212 Uiso 1 1 calc R U . . .
C8 C 0.3597(8) 0.7583(7) 0.4426(3) 0.104(5) Uani 1 1 d . . . . .
C9 C 0.4523(4) 0.5903(5) 0.4232(2) 0.0422(15) Uani 1 1 d . . . . .
C10 C 0.5010(5) 0.5124(6) 0.4141(3) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.497877 0.453897 0.430169 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3502(7) 0.6675(6) 0.4649(3) 0.086(4) Uani 1 1 d . . . . .
C12 C 0.3946(5) 0.5900(5) 0.4558(2) 0.0506(18) Uani 1 1 d . . . . .
C13 C 0.3176(6) 0.5547(6) 0.5093(3) 0.066(3) Uani 1 1 d . . . . .
C14 C 0.2794(5) 0.5020(5) 0.5440(2) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.2255(4) 0.5511(5) 0.5692(2) 0.0477(17) Uani 1 1 d . . . . .
H15 H 0.215852 0.618229 0.564413 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2953(6) 0.4037(6) 0.5527(3) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.332461 0.369687 0.535931 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1856(4) 0.5017(5) 0.6016(2) 0.0437(16) Uani 1 1 d . . . . .
C18 C 0.2573(6) 0.3565(6) 0.5853(3) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.269702 0.290586 0.591319 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2013(5) 0.4033(5) 0.6094(2) 0.0517(18) Uani 1 1 d . . . . .
H19 H 0.173781 0.369065 0.631002 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6246(4) 0.9446(5) 0.3731(2) 0.0435(16) Uani 1 1 d . . . . .
C21 C 0.6162(3) 0.7155(4) 0.24144(19) 0.0300(12) Uani 1 1 d . . . . .
C22 C 0.6883(3) 0.6532(4) 0.2386(2) 0.0329(13) Uani 1 1 d . . . . .
C23 C 0.7192(5) 0.6311(7) 0.1996(2) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.695618 0.654986 0.174211 0.075 Uiso 1 1 calc R U . . .
C24 C 0.7257(4) 0.6228(5) 0.2754(2) 0.0442(16) Uani 1 1 d . . . . .
H24 H 0.706857 0.642703 0.302580 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7854(5) 0.5733(6) 0.1973(2) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.806860 0.557931 0.170141 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7903(4) 0.5635(5) 0.2727(2) 0.0456(17) Uani 1 1 d . . . . .
H26 H 0.813953 0.540278 0.298205 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8206(3) 0.5378(5) 0.23406(19) 0.0327(13) Uani 1 1 d . . . . .
C28 C 0.6090(3) 0.9749(4) 0.23154(19) 0.0311(12) Uani 1 1 d . . . . .
C29 C 0.4168(8) 0.1824(9) 0.5154(4) 0.110(5) Uani 1 1 d . . . . .
H29A H 0.379910 0.220249 0.532519 0.165 Uiso 1 1 calc R U . . .
H29B H 0.388832 0.132170 0.499442 0.165 Uiso 1 1 calc R U . . .
H29C H 0.454921 0.151661 0.534389 0.165 Uiso 1 1 calc R U . . .
C30 C 0.4588(9) 0.2500(9) 0.4841(5) 0.125(6) Uani 1 1 d . . . . .
C31 C 0.5242(12) 0.1012(9) 0.4591(7) 0.211(12) Uani 1 1 d . . . . .
H31A H 0.565287 0.091527 0.437868 0.316 Uiso 1 1 calc R U . . .
H31B H 0.541999 0.077649 0.487028 0.316 Uiso 1 1 calc R U . . .
H31C H 0.477716 0.065084 0.450483 0.316 Uiso 1 1 calc R U . . .
N1 N 0.4304(5) 0.8455(4) 0.3869(2) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.5128(3) 0.6845(4) 0.36660(17) 0.0366(12) Uani 1 1 d . . . . .
N3 N 0.3745(4) 0.5176(4) 0.4841(2) 0.0531(16) Uani 1 1 d . . . . .
H3A H 0.394633 0.458926 0.485643 0.064 Uiso 1 1 calc R U . . .
N4 N 0.2997(6) 0.6458(6) 0.4982(3) 0.100(4) Uani 1 1 d . . . . .
N5 N 0.5057(10) 0.2046(9) 0.4621(5) 0.162(7) Uani 1 1 d . . . . .
O1 O 0.5685(3) 0.9908(3) 0.35763(15) 0.0443(11) Uani 1 1 d . . . . .
O2 O 0.6321(3) 0.8530(3) 0.36796(15) 0.0438(12) Uani 1 1 d . . . . .
O3 O 0.5881(2) 0.7290(3) 0.27840(14) 0.0356(9) Uani 1 1 d . . . . .
O4 O 0.4115(2) 0.7485(3) 0.29220(13) 0.0339(9) Uani 1 1 d . . . . .
O5 O 0.5859(2) 0.9336(3) 0.26489(14) 0.0347(9) Uani 1 1 d . . . . .
O6 O 0.4225(2) 0.9650(3) 0.30472(14) 0.0384(10) Uani 1 1 d . . . . .
O7 O 0.4448(5) 0.3380(4) 0.4824(2) 0.086(2) Uani 1 1 d . . . . .
Nd1 Nd 0.51891(2) 0.84446(2) 0.31899(2) 0.02156(11) Uani 1 1 d . . . . .
C32 C 0.5557(12) 0.2671(14) 0.4278(8) 0.234(13) Uani 1 1 d . . . . .
H32A H 0.590843 0.223634 0.412246 0.350 Uiso 1 1 calc R U . . .
H32B H 0.520340 0.298713 0.407558 0.350 Uiso 1 1 calc R U . . .
H32C H 0.586049 0.316647 0.442881 0.350 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.309(10) . ?
C1 C3 1.425(14) . ?
C2 N2 1.316(9) . ?
C2 C6 1.379(11) . ?
C3 C7 1.378(15) . ?
C4 N1 1.377(9) . ?
C4 C8 1.407(11) . ?
C4 C5 1.433(10) . ?
C5 N2 1.385(8) . ?
C5 C9 1.404(9) . ?
C6 C10 1.365(11) . ?
C7 C8 1.401(13) . ?
C8 C11 1.440(12) . ?
C9 C10 1.390(10) . ?
C9 C12 1.423(9) . ?
C11 C12 1.343(11) . ?
C11 N4 1.388(10) . ?
C12 N3 1.377(8) . ?
C13 N4 1.337(10) . ?
C13 N3 1.356(9) . ?
C13 C14 1.461(10) . ?
C14 C15 1.391(10) . ?
C14 C16 1.407(11) . ?
C15 C17 1.401(9) . ?
C16 C18 1.374(10) . ?
C17 C19 1.402(10) . ?
C17 C20 1.508(9) 4_466 ?
C18 C19 1.383(11) . ?
C20 O1 1.253(8) . ?
C20 O2 1.277(7) . ?
C20 Nd1 2.841(7) . ?
C21 O4 1.241(7) 3_655 ?
C21 O3 1.267(7) . ?
C21 C22 1.511(8) . ?
C22 C23 1.365(9) . ?
C22 C24 1.383(9) . ?
C23 C25 1.392(10) . ?
C24 C26 1.382(9) . ?
C25 C27 1.389(9) . ?
C26 C27 1.364(9) . ?
C27 C28 1.491(7) 8_755 ?
C28 O5 1.252(7) . ?
C28 O6 1.264(7) 3_655 ?
C29 C30 1.532(15) . ?
C30 N5 1.230(16) . ?
C30 O7 1.236(14) . ?
C31 N5 1.460(16) . ?
N1 Nd1 2.615(6) . ?
N2 Nd1 2.659(5) . ?
N5 C32 1.62(2) . ?
O1 Nd1 2.498(4) . ?
O2 Nd1 2.482(4) . ?
O3 Nd1 2.357(4) . ?
O4 Nd1 2.422(4) . ?
O5 Nd1 2.387(4) . ?
O6 Nd1 2.388(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 122.6(9) . . ?
N2 C2 C6 125.1(7) . . ?
C7 C3 C1 119.2(10) . . ?
N1 C4 C8 122.3(7) . . ?
N1 C4 C5 118.0(6) . . ?
C8 C4 C5 119.6(7) . . ?
N2 C5 C9 121.1(6) . . ?
N2 C5 C4 116.9(6) . . ?
C9 C5 C4 121.9(6) . . ?
C10 C6 C2 119.1(7) . . ?
C3 C7 C8 119.2(10) . . ?
C7 C8 C4 118.0(9) . . ?
C7 C8 C11 124.3(8) . . ?
C4 C8 C11 117.5(8) . . ?
C10 C9 C5 119.4(6) . . ?
C10 C9 C12 124.4(6) . . ?
C5 C9 C12 116.2(6) . . ?
C6 C10 C9 118.6(7) . . ?
C12 C11 N4 110.2(7) . . ?
C12 C11 C8 121.4(7) . . ?
N4 C11 C8 128.4(8) . . ?
C11 C12 N3 107.1(6) . . ?
C11 C12 C9 123.2(7) . . ?
N3 C12 C9 129.7(6) . . ?
N4 C13 N3 111.6(7) . . ?
N4 C13 C14 123.6(7) . . ?
N3 C13 C14 124.8(7) . . ?
C15 C14 C16 119.1(7) . . ?
C15 C14 C13 118.7(7) . . ?
C16 C14 C13 122.2(7) . . ?
C14 C15 C17 120.1(6) . . ?
C18 C16 C14 120.3(7) . . ?
C15 C17 C19 120.0(6) . . ?
C15 C17 C20 119.0(6) . 4_466 ?
C19 C17 C20 121.0(6) . 4_466 ?
C16 C18 C19 121.1(7) . . ?
C18 C19 C17 119.3(7) . . ?
O1 C20 O2 122.0(6) . . ?
O1 C20 C17 119.4(6) . 4_566 ?
O2 C20 C17 118.6(6) . 4_566 ?
O1 C20 Nd1 61.5(3) . . ?
O2 C20 Nd1 60.8(3) . . ?
C17 C20 Nd1 174.9(5) 4_566 . ?
O4 C21 O3 125.0(5) 3_655 . ?
O4 C21 C22 118.3(5) 3_655 . ?
O3 C21 C22 116.7(5) . . ?
C23 C22 C24 119.7(6) . . ?
C23 C22 C21 119.9(6) . . ?
C24 C22 C21 120.4(5) . . ?
C22 C23 C25 119.5(7) . . ?
C26 C24 C22 120.2(6) . . ?
C27 C25 C23 121.0(6) . . ?
C27 C26 C24 121.0(6) . . ?
C26 C27 C25 118.4(5) . . ?
C26 C27 C28 120.5(5) . 8_755 ?
C25 C27 C28 121.0(5) . 8_755 ?
O5 C28 O6 124.2(5) . 3_655 ?
O5 C28 C27 118.5(5) . 8_765 ?
O6 C28 C27 117.3(5) 3_655 8_765 ?
N5 C30 O7 127.0(13) . . ?
N5 C30 C29 111.1(13) . . ?
O7 C30 C29 122.0(11) . . ?
C1 N1 C4 118.5(7) . . ?
C1 N1 Nd1 119.8(5) . . ?
C4 N1 Nd1 121.6(4) . . ?
C2 N2 C5 116.7(6) . . ?
C2 N2 Nd1 122.7(4) . . ?
C5 N2 Nd1 120.5(4) . . ?
C13 N3 C12 106.5(6) . . ?
C13 N4 C11 104.6(7) . . ?
C30 N5 C31 132.3(15) . . ?
C30 N5 C32 116.7(12) . . ?
C31 N5 C32 111.0(12) . . ?
C20 O1 Nd1 92.4(4) . . ?
C20 O2 Nd1 92.5(4) . . ?
C21 O3 Nd1 141.5(4) . . ?
C21 O4 Nd1 141.8(4) 3_655 . ?
C28 O5 Nd1 167.6(4) . . ?
C28 O6 Nd1 122.7(4) 3_655 . ?
O3 Nd1 O5 73.72(15) . . ?
O3 Nd1 O6 135.93(15) . . ?
O5 Nd1 O6 81.20(15) . . ?
O3 Nd1 O4 80.34(15) . . ?
O5 Nd1 O4 113.81(14) . . ?
O6 Nd1 O4 77.48(15) . . ?
O3 Nd1 O2 88.12(15) . . ?
O5 Nd1 O2 91.91(16) . . ?
O6 Nd1 O2 128.93(15) . . ?
O4 Nd1 O2 147.05(14) . . ?
O3 Nd1 O1 129.11(16) . . ?
O5 Nd1 O1 76.34(16) . . ?
O6 Nd1 O1 76.62(15) . . ?
O4 Nd1 O1 150.18(15) . . ?
O2 Nd1 O1 52.77(14) . . ?
O3 Nd1 N1 137.40(16) . . ?
O5 Nd1 N1 148.77(16) . . ?
O6 Nd1 N1 75.11(19) . . ?
O4 Nd1 N1 80.7(2) . . ?
O2 Nd1 N1 87.5(2) . . ?
O1 Nd1 N1 78.6(2) . . ?
O3 Nd1 N2 76.34(15) . . ?
O5 Nd1 N2 147.24(15) . . ?
O6 Nd1 N2 130.68(16) . . ?
O4 Nd1 N2 73.29(16) . . ?
O2 Nd1 N2 74.02(16) . . ?
O1 Nd1 N2 114.17(17) . . ?
N1 Nd1 N2 61.74(17) . . ?
O3 Nd1 C20 108.88(19) . . ?
O5 Nd1 C20 82.14(18) . . ?
O6 Nd1 C20 102.70(18) . . ?
O4 Nd1 C20 163.66(18) . . ?
O2 Nd1 C20 26.68(16) . . ?
O1 Nd1 C20 26.15(16) . . ?
N1 Nd1 C20 83.5(2) . . ?
N2 Nd1 C20 95.35(18) . . ?

_refine_diff_density_max         2.044
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.123



# start Validation Reply Form
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Nd1       2.06 eA-3  
RESPONSE: Residual density near heavy atom.  Fourier ripple as a 
consequence of using Cu radiation with heavy Ln metal ion. Attempts to 
collect data using Mo radiation were unsuccessful as the crystal diffracted 
too weakly.
;
# end Validation Reply Form
#===END
####################################################################### 
# 
# 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_Gd-MOF1
_database_code_depnum_ccdc_archive 'CCDC 2352104'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H14 Gd N4 O6'
_chemical_formula_weight         659.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.9927(2)
_cell_length_b                   13.7367(2)
_cell_length_c                   31.1677(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7275.28(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14093
_cell_measurement_theta_min      3.8110
_cell_measurement_theta_max      74.6750

_exptl_crystal_description       rhomb
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08430
_exptl_crystal_size_mid          0.07599
_exptl_crystal_size_min          0.06921
_exptl_absorpt_coefficient_mu    12.100
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            35873
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.836
_diffrn_reflns_theta_max         74.565
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7329
_reflns_number_gt                5580
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0648P)²+8.1449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7329
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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
C1 C 0.5556(4) 0.6107(5) 0.6439(2) 0.073(2) Uani 1 1 d . . . . .
H1 H 0.591665 0.614993 0.667090 0.088 Uiso 1 1 calc R U . . .
C2 C 0.3940(4) 0.9288(4) 0.60283(19) 0.0615(19) Uani 1 1 d . . . . .
H2 H 0.405954 0.987403 0.617626 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5520(5) 0.5235(6) 0.6214(3) 0.097(3) Uani 1 1 d . . . . .
H3 H 0.585611 0.470829 0.628815 0.117 Uiso 1 1 calc R U . . .
C4 C 0.4611(3) 0.6808(4) 0.60241(15) 0.0313(11) Uani 1 1 d . . . . .
C5 C 0.4158(3) 0.7664(4) 0.59180(16) 0.0380(12) Uani 1 1 d . . . . .
C6 C 0.3384(6) 0.9322(5) 0.5701(2) 0.102(4) Uani 1 1 d . . . . .
H6 H 0.313064 0.991955 0.563347 0.122 Uiso 1 1 calc R U . . .
C7 C 0.4998(4) 0.5145(5) 0.5888(2) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.496021 0.455578 0.572951 0.082 Uiso 1 1 calc R U . . .
C8 C 0.4519(3) 0.5936(4) 0.57891(16) 0.0361(12) Uani 1 1 d . . . . .
C9 C 0.3602(4) 0.7632(5) 0.55813(19) 0.063(2) Uani 1 1 d . . . . .
C10 C 0.3201(7) 0.8496(5) 0.5477(3) 0.108(4) Uani 1 1 d . . . . .
H10 H 0.281477 0.850650 0.525671 0.130 Uiso 1 1 calc R U . . .
C11 C 0.3950(3) 0.5932(4) 0.54556(15) 0.0349(11) Uani 1 1 d . . . . .
C12 C 0.3498(4) 0.6727(4) 0.53624(18) 0.0527(17) Uani 1 1 d . . . . .
C13 C 0.3165(3) 0.5601(4) 0.49124(17) 0.0434(13) Uani 1 1 d . . . . .
C14 C 0.2796(3) 0.5072(4) 0.45625(16) 0.0376(12) Uani 1 1 d . . . . .
C15 C 0.2963(3) 0.4082(4) 0.44822(18) 0.0473(14) Uani 1 1 d . . . . .
H15 H 0.333857 0.374600 0.465243 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2262(3) 0.5551(4) 0.42990(15) 0.0334(11) Uani 1 1 d . . . . .
H16 H 0.217206 0.622758 0.433909 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2573(4) 0.3601(4) 0.41529(19) 0.0501(16) Uani 1 1 d . . . . .
H17 H 0.269321 0.293964 0.409343 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1860(3) 0.5064(4) 0.39808(15) 0.0321(11) Uani 1 1 d . . . . .
C19 C 0.2014(3) 0.4078(4) 0.39121(17) 0.0409(13) Uani 1 1 d . . . . .
H19 H 0.173116 0.373334 0.369746 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6250(3) 0.9412(4) 0.62786(14) 0.0320(11) Uani 1 1 d . . . . .
C21 C 0.6153(2) 0.7196(3) 0.75860(14) 0.0259(10) Uani 1 1 d . . . . .
C22 C 0.6878(3) 0.6573(4) 0.76131(15) 0.0293(10) Uani 1 1 d . . . . .
C23 C 0.7254(3) 0.6253(4) 0.72458(16) 0.0428(14) Uani 1 1 d . . . . .
H23 H 0.706061 0.645185 0.697352 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7187(3) 0.6321(4) 0.80013(18) 0.0470(15) Uani 1 1 d . . . . .
H24 H 0.694458 0.654669 0.825724 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7902(3) 0.5655(4) 0.72658(16) 0.0465(15) Uani 1 1 d . . . . .
H25 H 0.813559 0.542257 0.700872 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7863(3) 0.5730(5) 0.80264(17) 0.0487(15) Uani 1 1 d . . . . .
H26 H 0.807739 0.556453 0.829831 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8213(3) 0.5392(4) 0.76575(15) 0.0297(10) Uani 1 1 d . . . . .
C28 C 0.6078(2) 0.9747(3) 0.76751(15) 0.0276(10) Uani 1 1 d . . . . .
N1 N 0.5126(2) 0.6877(3) 0.63526(14) 0.0357(10) Uani 1 1 d . . . . .
N2 N 0.4310(3) 0.8484(3) 0.61444(14) 0.0407(11) Uani 1 1 d . . . . .
N3 N 0.3741(3) 0.5209(3) 0.51706(13) 0.0363(10) Uani 1 1 d . . . . .
N4 N 0.3001(4) 0.6519(4) 0.50175(17) 0.0643(17) Uani 1 1 d . . . . .
O1 O 0.56708(19) 0.9883(2) 0.64245(11) 0.0360(8) Uani 1 1 d . . . . .
O2 O 0.6324(2) 0.8507(2) 0.63433(11) 0.0346(8) Uani 1 1 d . . . . .
O3 O 0.58743(18) 0.7328(2) 0.72190(10) 0.0305(7) Uani 1 1 d . . . . .
O4 O 0.41198(18) 0.7539(2) 0.70754(10) 0.0293(7) Uani 1 1 d . . . . .
O5 O 0.58499(17) 0.9336(2) 0.73383(10) 0.0284(7) Uani 1 1 d . . . . .
O6 O 0.42427(17) 0.9640(2) 0.69633(10) 0.0306(7) Uani 1 1 d . . . . .
Gd1 Gd 0.51881(2) 0.84537(2) 0.68137(2) 0.01938(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.314(7) . ?
C1 C3 1.390(9) . ?
C2 N2 1.321(7) . ?
C2 C6 1.390(9) . ?
C3 C7 1.355(9) . ?
C4 N1 1.350(6) . ?
C4 C8 1.413(7) . ?
C4 C5 1.445(7) . ?
C5 N2 1.354(6) . ?
C5 C9 1.413(7) . ?
C6 C10 1.368(9) . ?
C7 C8 1.391(8) . ?
C8 C11 1.420(6) . ?
C9 C10 1.407(9) . ?
C9 C12 1.428(8) . ?
C11 C12 1.367(7) . ?
C11 N3 1.379(6) . ?
C12 N4 1.396(7) . ?
C13 N4 1.333(7) . ?
C13 N3 1.376(6) . ?
C13 C14 1.453(7) . ?
C14 C16 1.391(7) . ?
C14 C15 1.411(7) . ?
C15 C17 1.388(7) . ?
C16 C18 1.378(6) . ?
C17 C19 1.376(7) . ?
C18 C19 1.396(7) . ?
C18 C20 1.498(6) 4_466 ?
C20 O1 1.263(6) . ?
C20 O2 1.266(6) . ?
C20 Gd1 2.788(5) . ?
C21 O4 1.246(5) 3_656 ?
C21 O3 1.251(5) . ?
C21 C22 1.503(6) . ?
C22 C24 1.363(7) . ?
C22 C23 1.382(7) . ?
C23 C25 1.375(7) . ?
C24 C26 1.409(7) . ?
C25 C27 1.379(7) . ?
C26 C27 1.375(7) . ?
C27 C28 1.496(6) 8_755 ?
C28 O5 1.254(5) . ?
C28 O6 1.261(5) 3_656 ?
N1 Gd1 2.601(4) . ?
N2 Gd1 2.565(4) . ?
O1 Gd1 2.450(3) . ?
O2 Gd1 2.425(3) . ?
O3 Gd1 2.312(3) . ?
O4 Gd1 2.353(3) . ?
O5 Gd1 2.325(3) . ?
O6 Gd1 2.335(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
N1 C1 C3 124.5(6) . . ?
N2 C2 C6 123.6(6) . . ?
C7 C3 C1 119.0(6) . . ?
N1 C4 C8 121.7(5) . . ?
N1 C4 C5 117.5(4) . . ?
C8 C4 C5 120.9(4) . . ?
N2 C5 C9 122.8(5) . . ?
N2 C5 C4 117.2(4) . . ?
C9 C5 C4 120.0(5) . . ?
C10 C6 C2 120.0(6) . . ?
C3 C7 C8 118.5(6) . . ?
C7 C8 C4 118.9(5) . . ?
C7 C8 C11 123.9(5) . . ?
C4 C8 C11 117.2(5) . . ?
C10 C9 C5 117.9(5) . . ?
C10 C9 C12 124.3(5) . . ?
C5 C9 C12 117.7(5) . . ?
C6 C10 C9 118.2(6) . . ?
C12 C11 N3 107.1(4) . . ?
C12 C11 C8 122.4(5) . . ?
N3 C11 C8 130.5(5) . . ?
C11 C12 N4 109.8(5) . . ?
C11 C12 C9 121.6(5) . . ?
N4 C12 C9 128.4(5) . . ?
N4 C13 N3 112.0(4) . . ?
N4 C13 C14 124.6(5) . . ?
N3 C13 C14 123.4(5) . . ?
C16 C14 C15 118.8(5) . . ?
C16 C14 C13 119.2(5) . . ?
C15 C14 C13 121.9(5) . . ?
C17 C15 C14 119.6(5) . . ?
C18 C16 C14 121.3(5) . . ?
C19 C17 C15 120.4(5) . . ?
C16 C18 C19 119.2(4) . . ?
C16 C18 C20 119.9(4) . 4_466 ?
C19 C18 C20 120.9(4) . 4_466 ?
C17 C19 C18 120.5(5) . . ?
O1 C20 O2 121.6(4) . . ?
O1 C20 C18 119.1(4) . 4_566 ?
O2 C20 C18 119.3(4) . 4_566 ?
O1 C20 Gd1 61.4(2) . . ?
O2 C20 Gd1 60.3(2) . . ?
C18 C20 Gd1 175.8(3) 4_566 . ?
O4 C21 O3 125.3(4) 3_656 . ?
O4 C21 C22 118.3(4) 3_656 . ?
O3 C21 C22 116.4(4) . . ?
C24 C22 C23 118.5(4) . . ?
C24 C22 C21 120.7(4) . . ?
C23 C22 C21 120.9(4) . . ?
C25 C23 C22 121.4(5) . . ?
C22 C24 C26 120.6(5) . . ?
C23 C25 C27 120.3(5) . . ?
C27 C26 C24 120.0(5) . . ?
C26 C27 C25 119.1(4) . . ?
C26 C27 C28 121.1(4) . 8_755 ?
C25 C27 C28 119.8(4) . 8_755 ?
O5 C28 O6 124.2(4) . 3_656 ?
O5 C28 C27 119.0(4) . 8_765 ?
O6 C28 C27 116.8(4) 3_656 8_765 ?
C1 N1 C4 117.3(5) . . ?
C1 N1 Gd1 122.3(4) . . ?
C4 N1 Gd1 120.3(3) . . ?
C2 N2 C5 117.5(5) . . ?
C2 N2 Gd1 120.9(3) . . ?
C5 N2 Gd1 121.4(3) . . ?
C13 N3 C11 106.1(4) . . ?
C13 N4 C12 104.9(4) . . ?
C20 O1 Gd1 91.6(3) . . ?
C20 O2 Gd1 92.7(3) . . ?
C21 O3 Gd1 142.0(3) . . ?
C21 O4 Gd1 141.5(3) 3_656 . ?
C28 O5 Gd1 166.7(3) . . ?
C28 O6 Gd1 123.9(3) 3_656 . ?
O3 Gd1 O5 73.76(12) . . ?
O3 Gd1 O6 134.79(11) . . ?
O5 Gd1 O6 80.13(11) . . ?
O3 Gd1 O4 80.96(11) . . ?
O5 Gd1 O4 114.06(11) . . ?
O6 Gd1 O4 76.86(12) . . ?
O3 Gd1 O2 87.08(11) . . ?
O5 Gd1 O2 91.40(11) . . ?
O6 Gd1 O2 130.33(11) . . ?
O4 Gd1 O2 147.09(11) . . ?
O3 Gd1 O1 129.62(11) . . ?
O5 Gd1 O1 76.61(12) . . ?
O6 Gd1 O1 76.69(11) . . ?
O4 Gd1 O1 149.07(11) . . ?
O2 Gd1 O1 53.84(11) . . ?
O3 Gd1 N2 138.47(12) . . ?
O5 Gd1 N2 147.64(12) . . ?
O6 Gd1 N2 75.58(13) . . ?
O4 Gd1 N2 80.90(13) . . ?
O2 Gd1 N2 88.32(14) . . ?
O1 Gd1 N2 77.23(13) . . ?
O3 Gd1 N1 76.45(12) . . ?
O5 Gd1 N1 147.37(12) . . ?
O6 Gd1 N1 131.54(12) . . ?
O4 Gd1 N1 73.48(13) . . ?
O2 Gd1 N1 73.95(12) . . ?
O1 Gd1 N1 114.04(13) . . ?
N2 Gd1 N1 62.64(13) . . ?
O3 Gd1 C20 108.42(13) . . ?
O5 Gd1 C20 82.04(13) . . ?
O6 Gd1 C20 103.62(13) . . ?
O4 Gd1 C20 163.48(12) . . ?
O2 Gd1 C20 26.97(12) . . ?
O1 Gd1 C20 26.93(12) . . ?
N2 Gd1 C20 83.24(15) . . ?
N1 Gd1 C20 95.10(14) . . ?

_refine_diff_density_max         0.927
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.095



#===END
####################################################################### 
# 
# 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_Nd-MOF2
_database_code_depnum_ccdc_archive 'CCDC 2352105'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H19 N4 Nd O6'
_chemical_formula_weight         723.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.278(2)
_cell_length_b                   19.807(3)
_cell_length_c                   13.8628(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.242(10)
_cell_angle_gamma                90
_cell_volume                     5567.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3619
_cell_measurement_theta_min      3.0370
_cell_measurement_theta_max      71.1840

_exptl_crystal_description       rhomb
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    7.355
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            12874
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.119
_diffrn_reflns_theta_max         71.978
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.650
_diffrn_measured_fraction_theta_full 0.678
_diffrn_reflns_Laue_measured_fraction_max 0.650
_diffrn_reflns_Laue_measured_fraction_full 0.678
_diffrn_reflns_point_group_measured_fraction_max 0.650
_diffrn_reflns_point_group_measured_fraction_full 0.678
_reflns_number_total             7098
_reflns_number_gt                4824
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.4000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7098
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1502
_refine_ls_wR_factor_ref         0.4566
_refine_ls_wR_factor_gt          0.4320
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
C1 C 0.1943(11) 0.4014(15) 0.5860(19) 0.085(9) Uani 1 1 d . . . . .
H1 H 0.154007 0.392500 0.618217 0.102 Uiso 1 1 calc R U . . .
C2 C 0.1756(15) 0.5118(14) 0.2363(14) 0.079(8) Uani 1 1 d . . . . .
H2 H 0.134836 0.510370 0.202317 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2487(10) 0.3874(15) 0.6353(19) 0.078(8) Uani 1 1 d . . . . .
H3 H 0.246257 0.370377 0.699186 0.094 Uiso 1 1 calc R U . . .
C4 C 0.2493(9) 0.4446(13) 0.4568(18) 0.066(7) Uani 1 1 d . . . . .
C5 C 0.2427(7) 0.4771(12) 0.3668(15) 0.052(5) Uani 1 1 d . . . . .
C6 C 0.2407(14) 0.5361(15) 0.192(2) 0.088(9) Uani 1 1 d . . . . .
H6 H 0.237562 0.565089 0.137774 0.105 Uiso 1 1 calc R U . . .
C7 C 0.3098(13) 0.3983(16) 0.591(2) 0.088(9) Uani 1 1 d . . . . .
H7 H 0.350127 0.388949 0.623594 0.106 Uiso 1 1 calc R U . . .
C8 C 0.3082(11) 0.4231(14) 0.4996(18) 0.065(6) Uani 1 1 d . . . . .
C9 C 0.3006(9) 0.4961(15) 0.314(2) 0.077(8) Uani 1 1 d . . . . .
C10 C 0.2976(8) 0.5215(14) 0.2209(14) 0.066(7) Uani 1 1 d . . . . .
H10 H 0.335687 0.527457 0.182077 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3652(14) 0.4357(16) 0.450(2) 0.081(8) Uani 1 1 d . . . . .
C12 C 0.3619(10) 0.4715(13) 0.3568(16) 0.062(6) Uani 1 1 d . . . . .
C13 C 0.4652(12) 0.4474(14) 0.381(2) 0.079(8) Uani 1 1 d . . . . .
C14 C 0.5337(11) 0.4314(16) 0.362(2) 0.085(8) Uani 1 1 d . . . . .
C15 C 0.5747(9) 0.4143(16) 0.4387(16) 0.070(7) Uani 1 1 d . . . . .
H15 H 0.557928 0.410740 0.502318 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5602(11) 0.4405(16) 0.274(2) 0.083(8) Uani 1 1 d . . . . .
H16 H 0.534077 0.458363 0.222637 0.100 Uiso 1 1 calc R U . . .
C17 C 0.6448(8) 0.4021(13) 0.4185(17) 0.069(7) Uani 1 1 d . . . . .
H17 H 0.673573 0.389991 0.469978 0.083 Uiso 1 1 calc R U . . .
C18 C 0.6228(13) 0.4245(18) 0.258(2) 0.091(9) Uani 1 1 d . . . . .
H18 H 0.636945 0.424448 0.192931 0.109 Uiso 1 1 calc R U . . .
C19 C 0.6695(11) 0.4078(13) 0.3269(17) 0.064(6) Uani 1 1 d . . . . .
C20 C 0.7357(11) 0.3970(14) 0.3012(18) 0.073(7) Uani 1 1 d . . . . .
C21 C 0.7899(10) 0.4132(16) 0.3640(19) 0.075(7) Uani 1 1 d . . . . .
H21 H 0.780134 0.434872 0.423462 0.090 Uiso 1 1 calc R U . . .
C22 C 0.7528(14) 0.3602(18) 0.215(2) 0.097(9) Uani 1 1 d . . . . .
H22 H 0.719151 0.347054 0.171156 0.116 Uiso 1 1 calc R U . . .
C23 C 0.8548(11) 0.3997(14) 0.3440(18) 0.071(7) Uani 1 1 d . . . . .
C24 C 0.8159(11) 0.344(2) 0.197(2) 0.115(14) Uani 1 1 d . . . . .
H24 H 0.825900 0.317256 0.142299 0.138 Uiso 1 1 calc R U . . .
C25 C 0.8671(11) 0.3674(15) 0.256(2) 0.083(8) Uani 1 1 d . . . . .
H25 H 0.911467 0.360941 0.236324 0.099 Uiso 1 1 calc R U . . .
C26 C 0.9065(10) 0.4204(13) 0.4055(16) 0.058(5) Uani 1 1 d . . . . .
C27 C 1.0001(7) 0.4147(15) 0.6534(17) 0.072(7) Uani 1 1 d . . . . .
C28 C 1.0205(11) 0.3586(12) 0.6985(14) 0.059(6) Uani 1 1 d . . . . .
C29 C 1.0121(11) 0.3472(16) 0.797(2) 0.087(9) Uani 1 1 d . . . . .
H29 H 0.992326 0.381340 0.835153 0.104 Uiso 1 1 calc R U . . .
C30 C 1.0481(12) 0.3067(13) 0.6430(15) 0.066(6) Uani 1 1 d . . . . .
H30 H 1.056303 0.313716 0.576314 0.079 Uiso 1 1 calc R U . . .
C31 C 1.0315(14) 0.2882(15) 0.8391(19) 0.087(9) Uani 1 1 d . . . . .
H31 H 1.025364 0.281261 0.906294 0.105 Uiso 1 1 calc R U . . .
C32 C 1.0636(9) 0.2437(12) 0.6861(14) 0.054(5) Uani 1 1 d . . . . .
H32 H 1.075222 0.206662 0.645969 0.065 Uiso 1 1 calc R U . . .
C33 C 1.0624(9) 0.2353(11) 0.7790(15) 0.054(5) Uani 1 1 d . . . . .
C34 C 1.0816(8) 0.1691(15) 0.8292(16) 0.065(7) Uani 1 1 d . . . . .
N1 N 0.1892(10) 0.4252(13) 0.5012(15) 0.076(6) Uani 1 1 d . . . . .
N2 N 0.1828(9) 0.4932(11) 0.3259(14) 0.066(5) Uani 1 1 d . . . . .
N3 N 0.4306(8) 0.4288(12) 0.4591(14) 0.072(6) Uani 1 1 d . . . . .
H3A H 0.449289 0.413441 0.512129 0.086 Uiso 1 1 calc R U . . .
N4 N 0.4245(8) 0.4722(12) 0.3167(15) 0.074(6) Uani 1 1 d . . . . .
O1 O 0.8889(7) 0.4471(7) 0.4902(10) 0.053(4) Uani 1 1 d . . . . .
O2 O 0.9651(6) 0.4152(8) 0.3794(11) 0.060(4) Uani 1 1 d . . . . .
O3 O 0.9573(7) 0.4571(7) 0.6948(10) 0.058(4) Uani 1 1 d . . . . .
O4 O 1.0242(7) 0.4414(8) 0.5745(9) 0.059(4) Uani 1 1 d . . . . .
O5 O 1.0892(6) 0.1197(8) 0.7779(10) 0.054(4) Uani 1 1 d . . . . .
O6 O 1.0816(6) 0.1699(8) 0.9233(9) 0.056(4) Uani 1 1 d . . . . .
Nd1 Nd 1.07392(4) 0.45684(6) 0.42009(7) 0.0438(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.27(3) . ?
C1 C3 1.32(3) . ?
C2 N2 1.30(3) . ?
C2 C6 1.54(4) . ?
C3 C7 1.40(3) . ?
C4 C8 1.40(3) . ?
C4 C5 1.41(3) . ?
C4 N1 1.42(3) . ?
C5 N2 1.38(2) . ?
C5 C9 1.44(3) . ?
C6 C10 1.25(3) . ?
C7 C8 1.36(3) . ?
C8 C11 1.37(3) . ?
C9 C10 1.38(3) . ?
C9 C12 1.46(3) . ?
C11 N3 1.34(3) . ?
C11 C12 1.47(3) . ?
C12 N4 1.39(3) . ?
C13 N4 1.31(3) . ?
C13 N3 1.34(3) . ?
C13 C14 1.45(3) . ?
C14 C16 1.35(4) . ?
C14 C15 1.39(4) . ?
C15 C17 1.47(2) . ?
C16 C18 1.33(4) . ?
C17 C19 1.37(3) . ?
C18 C19 1.38(3) . ?
C19 C20 1.41(3) . ?
C20 C21 1.44(3) . ?
C20 C22 1.44(4) . ?
C21 C23 1.37(3) . ?
C22 C24 1.34(4) . ?
C23 C25 1.40(4) . ?
C23 C26 1.41(3) . ?
C24 C25 1.40(4) . ?
C26 O2 1.25(3) . ?
C26 O1 1.34(3) . ?
C27 O4 1.31(3) . ?
C27 C28 1.34(3) . ?
C27 O3 1.34(3) . ?
C28 C29 1.39(3) . ?
C28 C30 1.40(3) . ?
C29 C31 1.37(4) . ?
C30 C32 1.42(3) . ?
C31 C33 1.48(3) . ?
C32 C33 1.30(3) . ?
C33 C34 1.53(3) . ?
C34 O5 1.22(3) . ?
C34 O6 1.30(2) . ?
C34 Nd1 2.80(2) 4_566 ?
N1 Nd1 2.664(19) 1_455 ?
N2 Nd1 2.669(19) 1_455 ?
O1 Nd1 2.393(13) 3_766 ?
O2 Nd1 2.420(13) . ?
O3 Nd1 2.416(13) 3_766 ?
O4 Nd1 2.389(14) . ?
O4 Nd1 2.832(16) 3_766 ?
O5 Nd1 2.506(15) 4_566 ?
O6 Nd1 2.516(17) 4_566 ?
Nd1 Nd1 4.1080(19) 3_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 128(3) . . ?
N2 C2 C6 112(2) . . ?
C1 C3 C7 119(3) . . ?
C8 C4 C5 126.3(19) . . ?
C8 C4 N1 118(2) . . ?
C5 C4 N1 115.4(17) . . ?
N2 C5 C4 123.4(17) . . ?
N2 C5 C9 117(2) . . ?
C4 C5 C9 120.0(17) . . ?
C10 C6 C2 126(2) . . ?
C8 C7 C3 116(2) . . ?
C7 C8 C11 121(2) . . ?
C7 C8 C4 121(2) . . ?
C11 C8 C4 117(2) . . ?
C10 C9 C5 122.7(18) . . ?
C10 C9 C12 122.5(19) . . ?
C5 C9 C12 113(2) . . ?
C6 C10 C9 114.6(19) . . ?
N3 C11 C8 140(2) . . ?
N3 C11 C12 100(2) . . ?
C8 C11 C12 120(2) . . ?
N4 C12 C9 128(2) . . ?
N4 C12 C11 108(2) . . ?
C9 C12 C11 124(2) . . ?
N4 C13 N3 109(2) . . ?
N4 C13 C14 124(3) . . ?
N3 C13 C14 127(2) . . ?
C16 C14 C15 119(2) . . ?
C16 C14 C13 122(3) . . ?
C15 C14 C13 119(3) . . ?
C14 C15 C17 118(2) . . ?
C18 C16 C14 120(3) . . ?
C19 C17 C15 121(2) . . ?
C16 C18 C19 127(3) . . ?
C17 C19 C18 114(2) . . ?
C17 C19 C20 125(2) . . ?
C18 C19 C20 121(2) . . ?
C19 C20 C21 123(2) . . ?
C19 C20 C22 121(2) . . ?
C21 C20 C22 115(2) . . ?
C23 C21 C20 124(3) . . ?
C24 C22 C20 121(3) . . ?
C21 C23 C25 116(2) . . ?
C21 C23 C26 122(2) . . ?
C25 C23 C26 122(2) . . ?
C22 C24 C25 121(3) . . ?
C23 C25 C24 122(2) . . ?
O2 C26 O1 123.0(18) . . ?
O2 C26 C23 120(2) . . ?
O1 C26 C23 116.5(19) . . ?
O4 C27 C28 128(2) . . ?
O4 C27 O3 110(2) . . ?
C28 C27 O3 121(2) . . ?
C27 C28 C29 123(2) . . ?
C27 C28 C30 118(2) . . ?
C29 C28 C30 118(2) . . ?
C31 C29 C28 122(2) . . ?
C28 C30 C32 120(2) . . ?
C29 C31 C33 119(2) . . ?
C33 C32 C30 122(2) . . ?
C32 C33 C31 119(2) . . ?
C32 C33 C34 124(2) . . ?
C31 C33 C34 117.2(19) . . ?
O5 C34 O6 126(2) . . ?
O5 C34 C33 117.0(19) . . ?
O6 C34 C33 116(2) . . ?
O5 C34 Nd1 63.5(13) . 4_566 ?
O6 C34 Nd1 63.9(12) . 4_566 ?
C33 C34 Nd1 162.0(11) . 4_566 ?
C1 N1 C4 116(2) . . ?
C1 N1 Nd1 123.1(17) . 1_455 ?
C4 N1 Nd1 120.4(15) . 1_455 ?
C2 N2 C5 124(2) . . ?
C2 N2 Nd1 116.9(17) . 1_455 ?
C5 N2 Nd1 117.8(15) . 1_455 ?
C11 N3 C13 114(2) . . ?
C13 N4 C12 107(2) . . ?
C26 O1 Nd1 133.4(13) . 3_766 ?
C26 O2 Nd1 140.6(14) . . ?
C27 O3 Nd1 109.2(14) . 3_766 ?
C27 O4 Nd1 163.5(17) . . ?
C27 O4 Nd1 90.1(13) . 3_766 ?
Nd1 O4 Nd1 103.4(5) . 3_766 ?
C34 O5 Nd1 90.6(12) . 4_566 ?
C34 O6 Nd1 88.3(15) . 4_566 ?
O4 Nd1 O1 76.6(5) . 3_766 ?
O4 Nd1 O3 124.8(5) . 3_766 ?
O1 Nd1 O3 82.1(5) 3_766 3_766 ?
O4 Nd1 O2 77.1(5) . . ?
O1 Nd1 O2 132.6(5) 3_766 . ?
O3 Nd1 O2 81.4(5) 3_766 . ?
O4 Nd1 O5 132.9(5) . 4_565 ?
O1 Nd1 O5 148.2(5) 3_766 4_565 ?
O3 Nd1 O5 86.6(5) 3_766 4_565 ?
O2 Nd1 O5 74.1(5) . 4_565 ?
O4 Nd1 O6 83.3(5) . 4_565 ?
O1 Nd1 O6 139.9(4) 3_766 4_565 ?
O3 Nd1 O6 137.0(5) 3_766 4_565 ?
O2 Nd1 O6 73.8(5) . 4_565 ?
O5 Nd1 O6 53.3(4) 4_565 4_565 ?
O4 Nd1 N1 88.0(6) . 1_655 ?
O1 Nd1 N1 72.2(6) 3_766 1_655 ?
O3 Nd1 N1 132.2(6) 3_766 1_655 ?
O2 Nd1 N1 144.7(7) . 1_655 ?
O5 Nd1 N1 94.5(6) 4_565 1_655 ?
O6 Nd1 N1 72.8(6) 4_565 1_655 ?
O4 Nd1 N2 145.7(5) . 1_655 ?
O1 Nd1 N2 77.3(5) 3_766 1_655 ?
O3 Nd1 N2 72.7(6) 3_766 1_655 ?
O2 Nd1 N2 137.2(5) . 1_655 ?
O5 Nd1 N2 70.9(5) 4_565 1_655 ?
O6 Nd1 N2 103.1(5) 4_565 1_655 ?
N1 Nd1 N2 62.9(6) 1_655 1_655 ?
O4 Nd1 C34 108.3(7) . 4_565 ?
O1 Nd1 C34 157.6(5) 3_766 4_565 ?
O3 Nd1 C34 110.3(7) 3_766 4_565 ?
O2 Nd1 C34 69.1(5) . 4_565 ?
O5 Nd1 C34 25.8(6) 4_565 4_565 ?
O6 Nd1 C34 27.7(6) 4_565 4_565 ?
N1 Nd1 C34 86.0(7) 1_655 4_565 ?
N2 Nd1 C34 88.4(6) 1_655 4_565 ?
O4 Nd1 O4 76.6(5) . 3_766 ?
O1 Nd1 O4 68.9(5) 3_766 3_766 ?
O3 Nd1 O4 48.2(4) 3_766 3_766 ?
O2 Nd1 O4 67.0(5) . 3_766 ?
O5 Nd1 O4 122.7(4) 4_565 3_766 ?
O6 Nd1 O4 138.9(4) 4_565 3_766 ?
N1 Nd1 O4 140.4(6) 1_655 3_766 ?
N2 Nd1 O4 113.8(6) 1_655 3_766 ?
C34 Nd1 O4 133.4(5) 4_565 3_766 ?
O4 Nd1 Nd1 42.1(4) . 3_766 ?
O1 Nd1 Nd1 67.5(3) 3_766 3_766 ?
O3 Nd1 Nd1 82.7(3) 3_766 3_766 ?
O2 Nd1 Nd1 66.5(4) . 3_766 ?
O5 Nd1 Nd1 140.2(3) 4_565 3_766 ?
O6 Nd1 Nd1 116.8(3) 4_565 3_766 ?
N1 Nd1 Nd1 120.7(5) 1_655 3_766 ?
N2 Nd1 Nd1 139.3(4) 1_655 3_766 ?
C34 Nd1 Nd1 131.0(4) 4_565 3_766 ?
O4 Nd1 Nd1 34.5(3) 3_766 3_766 ?

_refine_diff_density_max         6.100
_refine_diff_density_min         -2.399
_refine_diff_density_rms         0.203




# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.678 Why?  
RESPONSE: The best crystal available was small and contained a 
significant amount of randomly disordered DMA solvent in its large pores.  
It was therefore very weakly diffracting. Thus, low completeness 
was obtained.
;
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: Poor quality, solvent rich poor quality crystal.
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.99Ang From Nd1             6.27 eA-3  
RESPONSE: Residual density near heavy atom.  Fourier ripple as a 
consequence of using Cu radiation with heavy Ln metal ion. Attempts to 
collect data using Mo radiation were unsuccessful as the crystal diffracted 
too weakly.
;
# end Validation Reply Form
#===END
####################################################################### 
# 
# 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_Nd-MOF3
_database_code_depnum_ccdc_archive 'CCDC 2352107'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H37 N6 Nd O6'
_chemical_formula_weight         854.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   20.100(2)
_cell_length_b                   15.4370(19)
_cell_length_c                   17.768(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.956(13)
_cell_angle_gamma                90
_cell_volume                     5512.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(3)
_cell_measurement_reflns_used    3698
_cell_measurement_theta_min      3.5260
_cell_measurement_theta_max      70.8080

_exptl_crystal_description       rhomb
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_F_000             1732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    7.501
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

_diffrn_ambient_temperature      100(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            41068
_diffrn_reflns_av_unetI/netI     0.2493
_diffrn_reflns_av_R_equivalents  0.2371
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.610
_diffrn_reflns_theta_max         77.115
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11278
_reflns_number_gt                4945
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0737P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11278
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2057
_refine_ls_wR_factor_gt          0.1715
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.898
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2052(5) -0.0204(7) 0.1933(6) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.165680 -0.051613 0.193935 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1873(5) 0.3221(7) 0.2085(7) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.145132 0.345976 0.213677 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2652(5) -0.0675(7) 0.1909(7) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.265931 -0.127601 0.194833 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2586(5) 0.1118(6) 0.1895(6) 0.034(3) Uani 1 1 d . . . . .
C5 C 0.2536(5) 0.2046(6) 0.1940(6) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.2426(5) 0.3797(7) 0.2083(8) 0.059(4) Uani 1 1 d . . . . .
H6 H 0.236614 0.438886 0.215343 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3231(5) -0.0199(7) 0.1824(7) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.363605 -0.048217 0.177421 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3207(5) 0.0716(7) 0.1813(7) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.3119(5) 0.2536(7) 0.1903(6) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.3051(5) 0.3461(7) 0.1974(7) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.342009 0.382238 0.194652 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3765(5) 0.1249(7) 0.1746(7) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.3725(5) 0.2121(7) 0.1771(7) 0.049(3) Uani 1 1 d . . . . .
C13 C 0.4753(6) 0.1794(9) 0.1583(8) 0.059(4) Uani 1 1 d . . . . .
C14 C 0.5463(5) 0.1848(8) 0.1394(7) 0.051(3) Uani 1 1 d . . . . .
C15 C 0.5899(5) 0.1161(7) 0.1504(7) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.575526 0.066133 0.174389 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5684(6) 0.2601(9) 0.1043(9) 0.079(5) Uani 1 1 d . . . . .
H16 H 0.540531 0.307650 0.097898 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6543(4) 0.1218(6) 0.1258(7) 0.042(3) Uani 1 1 d . . . . .
H17 H 0.682576 0.074756 0.133569 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6342(5) 0.2615(8) 0.0791(9) 0.076(5) Uani 1 1 d . . . . .
H18 H 0.649079 0.310168 0.053470 0.092 Uiso 1 1 calc R U . . .
C19 C 0.6783(5) 0.1926(8) 0.0909(7) 0.050(3) Uani 1 1 d . . . . .
C20 C 0.7468(5) 0.1966(7) 0.0601(6) 0.038(3) Uani 1 1 d . . . . .
C21 C 0.7581(6) 0.2221(8) -0.0137(7) 0.057(4) Uani 1 1 d . . . . .
H21 H 0.722290 0.240184 -0.043669 0.068 Uiso 1 1 calc R U . . .
C22 C 0.8008(5) 0.1728(6) 0.1062(6) 0.038(3) Uani 1 1 d . . . . .
H22 H 0.793735 0.157366 0.156052 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8221(5) 0.2211(8) -0.0441(7) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.828904 0.237027 -0.093907 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8661(4) 0.1720(6) 0.0778(6) 0.034(3) Uani 1 1 d . . . . .
C25 C 0.8756(5) 0.1955(7) 0.0024(6) 0.045(3) Uani 1 1 d . . . . .
H25 H 0.918238 0.194031 -0.017129 0.054 Uiso 1 1 calc R U . . .
C26 C 0.9242(4) 0.1516(6) 0.1290(6) 0.031(2) Uani 1 1 d . . . . .
C27 C 1.000000 0.3144(9) 0.250000 0.032(4) Uani 1 2 d S T P . .
C28 C 1.000000 0.4143(9) 0.250000 0.035(4) Uani 1 2 d S T P . .
C29 C 0.9710(5) 0.4576(6) 0.3081(6) 0.037(3) Uani 1 1 d . . . . .
H29 H 0.951683 0.427452 0.347465 0.045 Uiso 1 1 calc R U . . .
C30 C 0.9711(5) 0.5457(6) 0.3070(6) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.950918 0.575288 0.346077 0.044 Uiso 1 1 calc R U . . .
C31 C 1.000000 0.5934(8) 0.250000 0.024(3) Uani 1 2 d S T P . .
C32 C 1.000000 0.6907(9) 0.250000 0.035(4) Uani 1 2 d S T P . .
C33 C 1.0486(5) 0.7350(6) 0.2105(6) 0.036(3) Uani 1 1 d . . . . .
H33 H 1.081567 0.704670 0.185532 0.043 Uiso 1 1 calc R U . . .
C34 C 1.0473(5) 0.8236(6) 0.2087(6) 0.036(3) Uani 1 1 d . . . . .
H34 H 1.077989 0.853511 0.180000 0.043 Uiso 1 1 calc R U . . .
C35 C 1.000000 0.8699(8) 0.250000 0.024(3) Uani 1 2 d S T P . .
C36 C 1.000000 0.9676(9) 0.250000 0.033(4) Uani 1 2 d S T P . .
C37 C 0.9654(6) 0.3213(8) 0.5084(8) 0.067(4) Uani 1 1 d . . . . .
H37A H 0.963136 0.383428 0.507366 0.100 Uiso 1 1 calc R U . . .
H37B H 0.995332 0.301644 0.470429 0.100 Uiso 1 1 calc R U . . .
H37C H 0.981319 0.302559 0.556955 0.100 Uiso 1 1 calc R U . . .
C38 C 0.8641(7) 0.3507(9) 0.6052(8) 0.081(4) Uani 1 1 d . . . . .
H38A H 0.903411 0.385841 0.602267 0.121 Uiso 1 1 calc R U . . .
H38B H 0.868630 0.311338 0.646854 0.121 Uiso 1 1 calc R U . . .
H38C H 0.826099 0.387186 0.612470 0.121 Uiso 1 1 calc R U . . .
C39 C 0.7787(7) 0.2707(10) 0.5167(10) 0.089(5) Uani 1 1 d . . . . .
H39A H 0.779615 0.231584 0.474794 0.134 Uiso 1 1 calc R U . . .
H39B H 0.751750 0.320105 0.503871 0.134 Uiso 1 1 calc R U . . .
H39C H 0.760210 0.241827 0.559418 0.134 Uiso 1 1 calc R U . . .
C40 C 0.8878(11) 0.2791(10) 0.4912(9) 0.103(8) Uani 1 1 d . . . . .
C41 C 0.8889(6) 0.0570(8) 0.5136(12) 0.085(6) Uani 1 1 d . . . . .
C42 C 0.9533(5) 0.0806(7) 0.5542(6) 0.045(3) Uani 1 1 d . . . . .
H42A H 0.967514 0.032972 0.585247 0.068 Uiso 1 1 calc R U . . .
H42B H 0.946304 0.130699 0.585045 0.068 Uiso 1 1 calc R U . . .
H42C H 0.986896 0.093049 0.517941 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8341(7) 0.0586(8) 0.6300(7) 0.064(4) Uani 1 1 d . . . . .
H43A H 0.878207 0.069658 0.649124 0.097 Uiso 1 1 calc R U . . .
H43B H 0.817477 0.006058 0.651557 0.097 Uiso 1 1 calc R U . . .
H43C H 0.805474 0.105940 0.642977 0.097 Uiso 1 1 calc R U . . .
C44 C 0.7738(5) 0.0278(7) 0.4993(7) 0.052(3) Uani 1 1 d . . . . .
H44A H 0.777828 0.047211 0.448265 0.079 Uiso 1 1 calc R U . . .
H44B H 0.736688 0.056126 0.522048 0.079 Uiso 1 1 calc R U . . .
H44C H 0.767006 -0.033723 0.499929 0.079 Uiso 1 1 calc R U . . .
N1 N 0.2011(4) 0.0658(5) 0.1948(5) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.1917(4) 0.2393(5) 0.2021(5) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.4426(4) 0.1027(6) 0.1620(6) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.4356(4) 0.2470(6) 0.1670(6) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.446421 0.300837 0.166511 0.056 Uiso 1 1 calc R U . . .
N5 N 0.8557(10) 0.3032(9) 0.5377(7) 0.113(6) Uani 1 1 d . . . . .
N6 N 0.8358(7) 0.0493(7) 0.5423(9) 0.094(5) Uani 1 1 d . . . . .
O1 O 0.9132(3) 0.1441(5) 0.1971(3) 0.0324(14) Uani 1 1 d . . . . .
O2 O 0.9806(3) 0.1439(4) 0.1002(4) 0.0315(14) Uani 1 1 d . . . . .
O3 O 0.9638(3) 0.2761(4) 0.2992(4) 0.0349(18) Uani 1 1 d . . . . .
O4 O 1.0418(3) 1.0048(4) 0.2078(4) 0.0287(16) Uani 1 1 d . . . . .
O5 O 0.8823(4) 0.2331(5) 0.4349(4) 0.0432(19) Uani 1 1 d . . . . .
O6 O 0.8894(4) 0.0498(4) 0.4361(4) 0.0383(18) Uani 1 1 d . . . . .
Nd1 Nd 0.91518(2) 0.14245(3) 0.33023(3) 0.02882(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.333(12) . ?
C1 C3 1.410(13) . ?
C2 N2 1.287(12) . ?
C2 C6 1.424(14) . ?
C3 C7 1.387(14) . ?
C4 N1 1.361(11) . ?
C4 C8 1.404(13) . ?
C4 C5 1.438(14) . ?
C5 N2 1.365(12) . ?
C5 C9 1.397(13) . ?
C6 C10 1.375(14) . ?
C7 C8 1.414(14) . ?
C8 C11 1.397(13) . ?
C9 C12 1.399(13) . ?
C9 C10 1.440(15) . ?
C11 C12 1.348(15) . ?
C11 N3 1.394(11) . ?
C12 N4 1.392(12) . ?
C13 N4 1.324(14) . ?
C13 N3 1.356(14) . ?
C13 C14 1.474(15) . ?
C14 C15 1.386(15) . ?
C14 C16 1.395(17) . ?
C15 C17 1.377(13) . ?
C16 C18 1.404(15) . ?
C17 C19 1.350(14) . ?
C18 C19 1.397(15) . ?
C19 C20 1.492(14) . ?
C20 C21 1.392(15) . ?
C20 C22 1.398(13) . ?
C21 C23 1.405(15) . ?
C22 C24 1.413(13) . ?
C23 C25 1.401(14) . ?
C24 C25 1.406(14) . ?
C24 C26 1.501(12) . ?
C26 O1 1.238(11) . ?
C26 O2 1.259(11) . ?
C27 O3 1.289(9) . ?
C27 O3 1.289(9) 2_755 ?
C27 C28 1.542(18) . ?
C28 C29 1.368(11) . ?
C28 C29 1.368(12) 2_755 ?
C29 C30 1.361(13) . ?
C30 C31 1.387(12) . ?
C31 C32 1.503(17) . ?
C32 C33 1.391(11) . ?
C32 C33 1.391(11) 2_755 ?
C33 C34 1.369(13) . ?
C34 C35 1.405(11) . ?
C35 C36 1.508(18) . ?
C36 O4 1.272(8) 2_755 ?
C36 O4 1.272(8) . ?
C37 C40 1.71(2) . ?
C38 N5 1.414(16) . ?
C39 N5 1.66(2) . ?
C40 N5 1.121(19) . ?
C40 O5 1.230(17) . ?
C41 N6 1.197(17) . ?
C41 O6 1.38(2) . ?
C41 C42 1.516(17) . ?
C43 N6 1.565(18) . ?
C44 N6 1.488(15) . ?
N1 Nd1 2.651(8) 2_655 ?
N2 Nd1 2.672(8) 2_655 ?
O1 Nd1 2.365(6) . ?
O2 Nd1 2.414(5) 2_755 ?
O3 Nd1 2.353(6) . ?
O4 Nd1 2.396(6) 2_765 ?
O5 Nd1 2.428(7) . ?
O6 Nd1 2.426(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 124.7(9) . . ?
N2 C2 C6 124.4(10) . . ?
C7 C3 C1 116.7(10) . . ?
N1 C4 C8 122.3(9) . . ?
N1 C4 C5 117.2(9) . . ?
C8 C4 C5 120.6(9) . . ?
N2 C5 C9 124.0(9) . . ?
N2 C5 C4 117.4(9) . . ?
C9 C5 C4 118.6(9) . . ?
C10 C6 C2 118.7(11) . . ?
C3 C7 C8 120.2(10) . . ?
C11 C8 C4 117.7(9) . . ?
C11 C8 C7 124.2(9) . . ?
C4 C8 C7 118.0(9) . . ?
C5 C9 C12 119.5(10) . . ?
C5 C9 C10 116.9(9) . . ?
C12 C9 C10 123.6(9) . . ?
C6 C10 C9 118.3(10) . . ?
C12 C11 N3 108.0(9) . . ?
C12 C11 C8 122.4(9) . . ?
N3 C11 C8 129.5(10) . . ?
C11 C12 N4 109.0(9) . . ?
C11 C12 C9 121.0(10) . . ?
N4 C12 C9 129.9(10) . . ?
N4 C13 N3 112.9(10) . . ?
N4 C13 C14 124.7(12) . . ?
N3 C13 C14 122.2(11) . . ?
C15 C14 C16 119.6(10) . . ?
C15 C14 C13 122.5(11) . . ?
C16 C14 C13 117.8(11) . . ?
C17 C15 C14 120.2(10) . . ?
C14 C16 C18 117.7(12) . . ?
C19 C17 C15 122.8(9) . . ?
C19 C18 C16 122.5(13) . . ?
C17 C19 C18 117.1(10) . . ?
C17 C19 C20 122.7(10) . . ?
C18 C19 C20 120.0(11) . . ?
C21 C20 C22 119.4(10) . . ?
C21 C20 C19 121.5(10) . . ?
C22 C20 C19 119.1(10) . . ?
C20 C21 C23 121.6(11) . . ?
C20 C22 C24 120.6(10) . . ?
C25 C23 C21 118.4(11) . . ?
C25 C24 C22 118.7(9) . . ?
C25 C24 C26 121.0(9) . . ?
C22 C24 C26 120.2(9) . . ?
C23 C25 C24 121.3(10) . . ?
O1 C26 O2 124.4(8) . . ?
O1 C26 C24 117.5(9) . . ?
O2 C26 C24 118.1(9) . . ?
O3 C27 O3 125.4(13) . 2_755 ?
O3 C27 C28 117.3(7) . . ?
O3 C27 C28 117.3(7) 2_755 . ?
C29 C28 C29 121.5(13) . 2_755 ?
C29 C28 C27 119.2(7) . . ?
C29 C28 C27 119.2(7) 2_755 . ?
C30 C29 C28 118.4(10) . . ?
C29 C30 C31 122.8(10) . . ?
C30 C31 C30 115.9(12) . 2_755 ?
C30 C31 C32 122.0(6) . . ?
C30 C31 C32 122.0(6) 2_755 . ?
C33 C32 C33 121.2(13) . 2_755 ?
C33 C32 C31 119.4(7) . . ?
C33 C32 C31 119.4(7) 2_755 . ?
C34 C33 C32 119.3(10) . . ?
C33 C34 C35 120.6(10) . . ?
C34 C35 C34 118.9(12) . 2_755 ?
C34 C35 C36 120.5(6) . . ?
C34 C35 C36 120.6(6) 2_755 . ?
O4 C36 O4 126.4(13) 2_755 . ?
O4 C36 C35 116.8(7) 2_755 . ?
O4 C36 C35 116.8(7) . . ?
N5 C40 O5 138(3) . . ?
N5 C40 C37 106.0(19) . . ?
O5 C40 C37 115.7(15) . . ?
N6 C41 O6 116.1(15) . . ?
N6 C41 C42 125.5(19) . . ?
O6 C41 C42 118.2(11) . . ?
C1 N1 C4 117.8(9) . . ?
C1 N1 Nd1 119.8(6) . 2_655 ?
C4 N1 Nd1 120.2(7) . 2_655 ?
C2 N2 C5 117.6(9) . . ?
C2 N2 Nd1 121.2(6) . 2_655 ?
C5 N2 Nd1 119.3(6) . 2_655 ?
C13 N3 C11 104.9(9) . . ?
C13 N4 C12 105.2(9) . . ?
C40 N5 C38 137(2) . . ?
C40 N5 C39 106.2(18) . . ?
C38 N5 C39 116.4(15) . . ?
C41 N6 C44 123.2(17) . . ?
C41 N6 C43 116.8(16) . . ?
C44 N6 C43 119.9(13) . . ?
C26 O1 Nd1 167.8(6) . . ?
C26 O2 Nd1 124.9(6) . 2_755 ?
C27 O3 Nd1 143.4(8) . . ?
C36 O4 Nd1 144.2(7) . 2_765 ?
C40 O5 Nd1 159.0(12) . . ?
C41 O6 Nd1 137.0(7) . . ?
O3 Nd1 O1 75.9(2) . . ?
O3 Nd1 O4 123.9(2) . 2_745 ?
O1 Nd1 O4 74.2(2) . 2_745 ?
O3 Nd1 O2 75.6(2) . 2_755 ?
O1 Nd1 O2 120.8(2) . 2_755 ?
O4 Nd1 O2 80.7(2) 2_745 2_755 ?
O3 Nd1 O6 142.5(3) . . ?
O1 Nd1 O6 141.4(2) . . ?
O4 Nd1 O6 77.2(2) 2_745 . ?
O2 Nd1 O6 78.6(2) 2_755 . ?
O3 Nd1 O5 78.1(3) . . ?
O1 Nd1 O5 139.4(2) . . ?
O4 Nd1 O5 146.2(2) 2_745 . ?
O2 Nd1 O5 81.2(2) 2_755 . ?
O6 Nd1 O5 71.4(2) . . ?
O3 Nd1 N1 136.1(2) . 2_655 ?
O1 Nd1 N1 80.6(2) . 2_655 ?
O4 Nd1 N1 83.0(2) 2_745 2_655 ?
O2 Nd1 N1 147.6(2) 2_755 2_655 ?
O6 Nd1 N1 70.6(3) . 2_655 ?
O5 Nd1 N1 97.8(3) . 2_655 ?
O3 Nd1 N2 78.2(2) . 2_655 ?
O1 Nd1 N2 77.2(2) . 2_655 ?
O4 Nd1 N2 136.8(2) 2_745 2_655 ?
O2 Nd1 N2 142.4(2) 2_755 2_655 ?
O6 Nd1 N2 108.4(2) . 2_655 ?
O5 Nd1 N2 67.3(3) . 2_655 ?
N1 Nd1 N2 60.7(2) 2_655 2_655 ?

_refine_diff_density_max         1.380
_refine_diff_density_min         -2.849
_refine_diff_density_rms         0.135



#===END

####################################################################### 
# 
# 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_Gd-MOF2
_database_code_depnum_ccdc_archive 'CCDC 2352106'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H27.50 Gd N4.50 O6.62'
_chemical_formula_weight         858.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.8521(12)
_cell_length_b                   15.2782(4)
_cell_length_c                   29.4804(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.618(4)
_cell_angle_gamma                90
_cell_volume                     11157.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8536
_cell_measurement_theta_min      2.9830
_cell_measurement_theta_max      74.2670

_exptl_crystal_description       rhomb
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07216
_exptl_crystal_size_mid          0.03949
_exptl_crystal_size_min          0.03700
_exptl_absorpt_coefficient_mu    8.001
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.63387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            64340
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_max         74.523
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22175
_reflns_number_gt                9896
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1459P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22175
_refine_ls_number_parameters     982
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.3105
_refine_ls_wR_factor_gt          0.2557
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.975
_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
C1 C 0.6692(6) 0.1076(8) 0.1969(5) 0.053(4) Uani 1 1 d . . . . .
H1 H 0.680810 0.078198 0.171826 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7208(5) 0.4478(8) 0.2161(4) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.743932 0.472386 0.196306 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6376(7) 0.0622(9) 0.2250(6) 0.077(5) Uani 1 1 d . . . . .
H3 H 0.630390 0.002937 0.220630 0.092 Uiso 1 1 calc R U . . .
C4 C 0.6621(5) 0.2368(7) 0.2363(4) 0.036(3) Uani 1 1 d . . . . .
C5 C 0.6748(5) 0.3284(8) 0.2412(4) 0.038(3) Uani 1 1 d . . . . .
C6 C 0.7001(5) 0.5021(8) 0.2482(4) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.709605 0.560893 0.249945 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6177(6) 0.1062(9) 0.2588(5) 0.059(4) Uani 1 1 d . . . . .
H7 H 0.596300 0.076864 0.278296 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6281(5) 0.1944(8) 0.2657(4) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.6528(5) 0.3809(7) 0.2747(4) 0.039(3) Uani 1 1 d . . . . .
C10 C 0.6658(5) 0.4680(8) 0.2769(4) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.651069 0.503774 0.298195 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6080(5) 0.2461(9) 0.3005(4) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.6204(5) 0.3371(8) 0.3061(4) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.5740(6) 0.3029(11) 0.3610(4) 0.057(4) Uani 1 1 d . . . . .
C14 C 0.5484(6) 0.3048(10) 0.4043(4) 0.055(4) Uani 1 1 d . . . . .
C15 C 0.5202(5) 0.2392(9) 0.4212(4) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.514680 0.188010 0.404448 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5557(6) 0.3840(11) 0.4300(5) 0.073(5) Uani 1 1 d . . . . .
H16 H 0.574376 0.431025 0.418764 0.087 Uiso 1 1 calc R U . . .
C17 C 0.4994(5) 0.2459(8) 0.4623(4) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.480209 0.198859 0.472839 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5348(6) 0.3892(10) 0.4712(5) 0.066(4) Uani 1 1 d . . . . .
H18 H 0.539947 0.440399 0.488053 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5058(5) 0.3207(8) 0.4894(4) 0.046(3) Uani 1 1 d . . . . .
C20 C 0.4815(6) 0.3350(10) 0.5329(4) 0.058(4) Uani 1 1 d . . . . .
C21 C 0.4336(5) 0.2919(8) 0.5405(4) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.417640 0.254139 0.518634 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5068(8) 0.3854(11) 0.5667(5) 0.083(6) Uani 1 1 d . . . . .
H22 H 0.540459 0.410230 0.563417 0.100 Uiso 1 1 calc R U . . .
C23 C 0.4093(5) 0.3061(8) 0.5818(4) 0.045(3) Uani 1 1 d . . . . .
C24 C 0.4802(7) 0.3981(11) 0.6063(5) 0.076(5) Uani 1 1 d . . . . .
H24 H 0.496585 0.434770 0.628530 0.091 Uiso 1 1 calc R U . . .
C25 C 0.4318(6) 0.3604(9) 0.6150(5) 0.064(4) Uani 1 1 d . . . . .
H25 H 0.415416 0.371282 0.641649 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3567(4) 0.2606(8) 0.5882(4) 0.039(3) Uani 1 1 d . . . . .
C27 C 0.2551(5) 0.4055(7) 0.5834(4) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.2526(5) 0.5027(7) 0.5839(4) 0.040(3) Uani 1 1 d . . . . .
C29 C 0.2551(5) 0.5457(8) 0.5429(4) 0.047(3) Uani 1 1 d . . . . .
H29 H 0.257582 0.514400 0.516108 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2513(5) 0.5520(8) 0.6253(4) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.251517 0.522459 0.652879 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2537(5) 0.6405(7) 0.5425(4) 0.046(3) Uani 1 1 d . . . . .
H31 H 0.252647 0.670365 0.514911 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2499(5) 0.6387(8) 0.6251(4) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.246312 0.668602 0.652139 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2539(6) 0.6877(8) 0.5834(5) 0.049(3) Uani 1 1 d . . . . .
C34 C 0.2535(5) 0.7832(6) 0.5830(4) 0.037(3) Uani 1 1 d . . . . .
C35 C 0.2300(5) 0.8282(8) 0.5472(4) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.213463 0.797570 0.522674 0.054 Uiso 1 1 calc R U . . .
C36 C 0.2817(5) 0.8306(8) 0.6191(4) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.301388 0.801062 0.642567 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2298(5) 0.9210(8) 0.5462(4) 0.042(3) Uani 1 1 d . . . . .
H37 H 0.213018 0.951463 0.521690 0.051 Uiso 1 1 calc R U . . .
C38 C 0.2794(5) 0.9191(7) 0.6190(4) 0.039(3) Uani 1 1 d . . . . .
H38 H 0.294673 0.949888 0.643998 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2552(5) 0.9645(7) 0.5828(4) 0.037(3) Uani 1 1 d . . . . .
C40 C 0.2530(5) 1.0635(7) 0.5828(4) 0.035(3) Uani 1 1 d . . . . .
C41 C 0.3347(5) 0.2221(7) 0.7297(4) 0.041(3) Uani 1 1 d . . . . .
C42 C 0.3805(5) 0.2217(7) 0.7653(4) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.4214(6) 0.1594(8) 0.7653(4) 0.049(3) Uani 1 1 d . . . . .
H43 H 0.418466 0.114936 0.743724 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3837(7) 0.2846(10) 0.7987(5) 0.074(5) Uani 1 1 d . . . . .
H44 H 0.356068 0.325152 0.800562 0.089 Uiso 1 1 calc R U . . .
C45 C 0.4662(5) 0.1615(8) 0.7964(4) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.493445 0.120008 0.795346 0.054 Uiso 1 1 calc R U . . .
C46 C 0.4302(7) 0.2867(8) 0.8304(5) 0.068(5) Uani 1 1 d . . . . .
H46 H 0.433023 0.330737 0.852216 0.082 Uiso 1 1 calc R U . . .
C47 C 0.4696(6) 0.2282(9) 0.8299(5) 0.056(4) Uani 1 1 d . . . . .
C48 C 0.5204(6) 0.2337(9) 0.8602(5) 0.057(4) Uani 1 1 d . . . . .
C49 C 0.5502(6) 0.1590(9) 0.8730(5) 0.064(4) Uani 1 1 d . . . . .
H49 H 0.537112 0.103942 0.864338 0.077 Uiso 1 1 calc R U . . .
C50 C 0.5369(6) 0.3148(10) 0.8794(5) 0.067(4) Uani 1 1 d . . . . .
H50 H 0.515127 0.363768 0.873823 0.080 Uiso 1 1 calc R U . . .
C51 C 0.5992(6) 0.1666(9) 0.8985(5) 0.059(4) Uani 1 1 d . . . . .
H51 H 0.620875 0.117679 0.904492 0.071 Uiso 1 1 calc R U . . .
C52 C 0.5853(6) 0.3235(9) 0.9068(5) 0.058(4) Uani 1 1 d . . . . .
H52 H 0.596367 0.377487 0.918767 0.069 Uiso 1 1 calc R U . . .
C53 C 0.6159(6) 0.2497(8) 0.9154(4) 0.046(3) Uani 1 1 d . . . . .
C54 C 0.6688(6) 0.2579(10) 0.9439(4) 0.057(4) Uani 1 1 d . . . . .
C55 C 0.1493(5) 0.2457(7) 0.5792(4) 0.040(3) Uani 1 1 d . . . . .
C56 C 0.0917(5) 0.2711(9) 0.5807(4) 0.048(3) Uani 1 1 d . . . . .
C57 C 0.0607(7) 0.2960(13) 0.5426(5) 0.086(6) Uani 1 1 d . . . . .
H57 H 0.075346 0.295246 0.514531 0.103 Uiso 1 1 calc R U . . .
C58 C 0.0689(5) 0.2691(8) 0.6222(4) 0.042(3) Uani 1 1 d . . . . .
H58 H 0.089037 0.249320 0.648168 0.051 Uiso 1 1 calc R U . . .
C59 C 0.0088(7) 0.3218(16) 0.5451(6) 0.111(8) Uani 1 1 d . . . . .
H59 H -0.012259 0.337248 0.518809 0.134 Uiso 1 1 calc R U . . .
C60 C -0.0126(6) 0.3250(14) 0.5863(5) 0.102(8) Uani 1 1 d . . . . .
H60 H -0.047262 0.346735 0.588240 0.122 Uiso 1 1 calc R U . . .
C61 C 0.0169(6) 0.2963(11) 0.6249(4) 0.067(4) Uani 1 1 d . . . . .
C62 C -0.0067(6) 0.2895(11) 0.6710(5) 0.064(4) Uani 1 1 d . . . . .
C63 C 0.0049(6) 0.2238(10) 0.7014(4) 0.060(4) Uani 1 1 d . . . . .
H63 H 0.028179 0.179130 0.694185 0.072 Uiso 1 1 calc R U . . .
C64 C -0.0437(7) 0.3626(12) 0.6812(5) 0.080(5) Uani 1 1 d . . . . .
H64 H -0.052715 0.407216 0.660482 0.096 Uiso 1 1 calc R U . . .
C65 C -0.0175(5) 0.2225(9) 0.7430(4) 0.051(3) Uani 1 1 d . . . . .
H65 H -0.009352 0.176605 0.763145 0.061 Uiso 1 1 calc R U . . .
C66 C -0.0650(7) 0.3592(11) 0.7264(6) 0.085(6) Uani 1 1 d . . . . .
H66 H -0.086951 0.403903 0.735733 0.102 Uiso 1 1 calc R U . . .
C67 C -0.0520(5) 0.2888(10) 0.7552(4) 0.051(3) Uani 1 1 d . . . . .
C68 C -0.0782(6) 0.2930(11) 0.7988(5) 0.061(4) Uani 1 1 d . . . . .
C69 C -0.1080(6) 0.2391(9) 0.8612(4) 0.050(3) Uani 1 1 d . . . . .
C70 C -0.1228(6) 0.3247(10) 0.8541(5) 0.060(4) Uani 1 1 d . . . . .
C71 C -0.1069(6) 0.0992(9) 0.9066(4) 0.056(4) Uani 1 1 d . . . . .
H71 H -0.083955 0.070105 0.888215 0.067 Uiso 1 1 calc R U . . .
C72 C -0.1240(5) 0.1890(9) 0.8975(4) 0.046(3) Uani 1 1 d . . . . .
C73 C -0.1551(6) 0.3697(9) 0.8847(5) 0.053(4) Uani 1 1 d . . . . .
C74 C -0.1693(7) 0.4598(9) 0.8806(5) 0.075(5) Uani 1 1 d . . . . .
H74 H -0.158147 0.492303 0.856350 0.090 Uiso 1 1 calc R U . . .
C75 C -0.1268(6) 0.0590(9) 0.9442(4) 0.058(4) Uani 1 1 d . . . . .
H75 H -0.116704 0.002068 0.952087 0.069 Uiso 1 1 calc R U . . .
C76 C -0.1580(5) 0.2313(8) 0.9285(4) 0.043(3) Uani 1 1 d . . . . .
C77 C -0.1722(5) 0.3196(7) 0.9216(4) 0.040(3) Uani 1 1 d . . . . .
C78 C -0.1993(8) 0.4995(11) 0.9119(6) 0.093(7) Uani 1 1 d . . . . .
H78 H -0.209592 0.557969 0.910087 0.111 Uiso 1 1 calc R U . . .
C79 C -0.1634(6) 0.1065(8) 0.9708(4) 0.051(3) Uani 1 1 d . . . . .
H79 H -0.178184 0.077083 0.994434 0.062 Uiso 1 1 calc R U . . .
C80 C -0.2137(7) 0.4399(9) 0.9489(5) 0.066(5) Uani 1 1 d . . . . .
H80 H -0.233754 0.464095 0.971070 0.080 Uiso 1 1 calc R U . . .
C100 C 0.5937(8) -0.0498(13) 0.3793(7) 0.112(7) Uani 1 1 d . . . . .
H10A H 0.592386 -0.112600 0.380053 0.167 Uiso 1 1 calc R U . . .
H10B H 0.625380 -0.031344 0.365386 0.167 Uiso 1 1 calc R U . . .
H10C H 0.594850 -0.027490 0.409851 0.167 Uiso 1 1 calc R U . . .
C101 C 0.5428(5) -0.0143(12) 0.3515(5) 0.066(4) Uani 1 1 d . . . . .
C102 C 0.5147(8) -0.1671(10) 0.3384(6) 0.095(6) Uani 1 1 d . . . . .
H10D H 0.485168 -0.196661 0.321886 0.143 Uiso 1 1 calc R U . . .
H10E H 0.548044 -0.185125 0.327028 0.143 Uiso 1 1 calc R U . . .
H10F H 0.515052 -0.181542 0.370129 0.143 Uiso 1 1 calc R U . . .
C103 C 0.4575(7) -0.0525(13) 0.3104(6) 0.098(6) Uani 1 1 d . . . . .
H10G H 0.456949 0.010234 0.308184 0.147 Uiso 1 1 calc R U . . .
H10H H 0.453228 -0.077407 0.280453 0.147 Uiso 1 1 calc R U . . .
H10I H 0.428474 -0.071600 0.327620 0.147 Uiso 1 1 calc R U . . .
N1 N -0.2012(4) 0.3574(6) 0.9534(3) 0.040(2) Uani 1 1 d . . . . .
N2 N -0.1769(4) 0.1880(6) 0.9639(3) 0.037(2) Uani 1 1 d . . . . .
N3 N -0.1032(5) 0.3575(6) 0.8153(4) 0.053(3) Uani 1 1 d . . . . .
N4 N -0.0784(4) 0.2161(7) 0.8247(3) 0.049(3) Uani 1 1 d . . . . .
H4 H -0.063839 0.166522 0.819333 0.059 Uiso 1 1 calc R U . . .
N5 N 0.5789(4) 0.2270(7) 0.3364(3) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.565847 0.176637 0.342657 0.054 Uiso 1 1 calc R U . . .
N6 N 0.5979(4) 0.3727(7) 0.3432(3) 0.049(3) Uani 1 1 d . . . . .
N7 N 0.6844(4) 0.1917(6) 0.2030(3) 0.043(3) Uani 1 1 d . . . . .
N8 N 0.7099(4) 0.3632(6) 0.2118(3) 0.036(2) Uani 1 1 d . . . . .
N100 N 0.5087(6) -0.0806(8) 0.3331(4) 0.071(4) Uani 1 1 d . . . . .
O1 O 0.1733(3) 0.2126(5) 0.6139(3) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.1711(3) 0.2625(5) 0.5427(3) 0.0430(19) Uani 1 1 d . . . . .
O3 O 0.2405(3) 1.1009(4) 0.5451(2) 0.0316(17) Uani 1 1 d . . . . .
O4 O 0.2671(3) 1.1017(4) 0.6188(3) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.2433(3) 0.3652(5) 0.6201(3) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.2649(3) 0.3684(5) 0.5476(3) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.3027(3) 0.2863(5) 0.7254(3) 0.040(2) Uani 1 1 d . . . . .
O8 O 0.3279(3) 0.1569(5) 0.7040(3) 0.0405(19) Uani 1 1 d . . . . .
O9 O 0.6817(4) 0.3332(5) 0.9618(3) 0.054(2) Uani 1 1 d . . . . .
O10 O 0.7000(4) 0.1904(6) 0.9494(3) 0.053(2) Uani 1 1 d . . . . .
O11 O 0.3376(3) 0.2690(5) 0.6269(3) 0.048(2) Uani 1 1 d . . . . .
O12 O 0.3344(3) 0.2176(5) 0.5565(3) 0.045(2) Uani 1 1 d . . . . .
O100 O 0.5351(5) 0.0626(6) 0.3457(4) 0.079(4) Uani 1 1 d . . . . .
Gd1 Gd 0.25629(3) 0.23242(4) 0.65657(2) 0.03303(19) Uani 1 1 d . . . . .
Gd2 Gd 0.25310(3) 1.23486(4) 0.51070(2) 0.03432(19) Uani 1 1 d . . . . .
O13 O -0.0466(10) 0.0456(16) 0.8087(8) 0.024(6) Uani 0.25 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N7 1.348(14) . ?
C1 C3 1.376(17) . ?
C2 N8 1.324(14) . ?
C2 C6 1.389(15) . ?
C3 C7 1.327(18) . ?
C4 N7 1.354(14) . ?
C4 C8 1.417(15) . ?
C4 C5 1.439(16) . ?
C5 N8 1.385(14) . ?
C5 C9 1.414(15) . ?
C6 C10 1.351(16) . ?
C7 C8 1.384(17) . ?
C8 C11 1.417(16) . ?
C9 C10 1.370(16) . ?
C9 C12 1.440(15) . ?
C11 N5 1.362(15) . ?
C11 C12 1.430(17) . ?
C12 N6 1.381(14) . ?
C13 N6 1.348(17) . ?
C13 N5 1.378(17) . ?
C13 C14 1.471(17) . ?
C14 C15 1.343(17) . ?
C14 C16 1.432(19) . ?
C15 C17 1.358(17) . ?
C16 C18 1.363(17) . ?
C17 C19 1.395(17) . ?
C18 C19 1.401(17) . ?
C19 C20 1.477(17) . ?
C20 C22 1.372(18) . ?
C20 C21 1.394(17) . ?
C21 C23 1.419(16) . ?
C22 C24 1.402(19) . ?
C23 C25 1.366(17) . ?
C23 C26 1.507(15) . ?
C24 C25 1.376(19) . ?
C26 O12 1.236(13) . ?
C26 O11 1.275(13) . ?
C27 O6 1.237(13) . ?
C27 O5 1.300(13) . ?
C27 C28 1.487(16) . ?
C28 C29 1.382(15) . ?
C28 C30 1.436(16) . ?
C29 C31 1.449(16) . ?
C30 C32 1.324(16) . ?
C31 C33 1.405(16) . ?
C32 C33 1.450(17) . ?
C33 C34 1.458(16) . ?
C34 C35 1.352(15) . ?
C34 C36 1.425(16) . ?
C35 C37 1.418(16) . ?
C36 C38 1.354(15) . ?
C37 C39 1.376(15) . ?
C38 C39 1.369(15) . ?
C39 C40 1.515(15) . ?
C40 O4 1.235(12) . ?
C40 O3 1.266(12) . ?
C41 O8 1.255(13) . ?
C41 O7 1.263(13) . ?
C41 C42 1.484(17) . ?
C41 Gd1 2.792(13) . ?
C42 C44 1.372(17) . ?
C42 C43 1.392(17) . ?
C43 C45 1.385(17) . ?
C44 C46 1.427(19) . ?
C45 C47 1.415(17) . ?
C46 C47 1.327(18) . ?
C47 C48 1.488(19) . ?
C48 C49 1.396(18) . ?
C48 C50 1.412(19) . ?
C49 C51 1.384(18) . ?
C50 C52 1.400(18) . ?
C51 C53 1.414(17) . ?
C52 C53 1.372(17) . ?
C53 C54 1.508(19) . ?
C54 O9 1.294(16) . ?
C54 O10 1.292(16) . ?
C54 Gd2 2.759(14) 4_676 ?
C55 O1 1.249(13) . ?
C55 O2 1.271(13) . ?
C55 C56 1.486(16) . ?
C56 C57 1.364(17) . ?
C56 C58 1.391(16) . ?
C57 C59 1.36(2) . ?
C58 C61 1.366(18) . ?
C59 C60 1.36(2) . ?
C60 C61 1.376(19) . ?
C61 C62 1.527(17) . ?
C62 C63 1.361(19) . ?
C62 C64 1.49(2) . ?
C63 C65 1.388(17) . ?
C64 C66 1.474(19) . ?
C65 C67 1.392(18) . ?
C66 C67 1.391(19) . ?
C67 C68 1.489(17) . ?
C68 N3 1.282(17) . ?
C68 N4 1.400(17) . ?
C69 C70 1.371(19) . ?
C69 N4 1.396(15) . ?
C69 C72 1.400(16) . ?
C70 N3 1.373(16) . ?
C70 C73 1.429(18) . ?
C71 C75 1.393(18) . ?
C71 C72 1.455(18) . ?
C72 C76 1.446(16) . ?
C73 C77 1.423(16) . ?
C73 C74 1.425(19) . ?
C74 C78 1.372(19) . ?
C75 C79 1.443(17) . ?
C76 N2 1.350(14) . ?
C76 C77 1.405(16) . ?
C77 N1 1.359(14) . ?
C78 C80 1.486(19) . ?
C79 N2 1.301(15) . ?
C80 N1 1.303(16) . ?
C100 C101 1.55(2) . ?
C101 O100 1.200(18) . ?
C101 N100 1.400(19) . ?
C102 N100 1.337(18) . ?
C103 N100 1.455(19) . ?
N1 Gd2 2.536(9) 4_576 ?
N2 Gd2 2.591(9) 4_576 ?
N7 Gd1 2.608(10) 4_665 ?
N8 Gd1 2.534(9) 4_665 ?
O1 Gd1 2.348(8) . ?
O2 Gd2 2.352(8) 1_545 ?
O3 Gd2 2.317(6) . ?
O4 Gd1 2.313(7) 1_565 ?
O5 Gd1 2.306(7) . ?
O6 Gd2 2.320(7) 1_545 ?
O7 Gd1 2.396(7) . ?
O8 Gd1 2.460(8) . ?
O9 Gd2 2.428(8) 4_676 ?
O10 Gd2 2.436(8) 4_676 ?
O11 Gd1 2.334(8) . ?
O12 Gd2 2.353(8) 1_545 ?

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
N7 C1 C3 124.6(12) . . ?
N8 C2 C6 124.2(11) . . ?
C7 C3 C1 117.5(13) . . ?
N7 C4 C8 120.7(10) . . ?
N7 C4 C5 118.0(10) . . ?
C8 C4 C5 121.3(11) . . ?
N8 C5 C9 121.1(10) . . ?
N8 C5 C4 117.0(10) . . ?
C9 C5 C4 121.9(11) . . ?
C10 C6 C2 118.9(11) . . ?
C3 C7 C8 121.9(13) . . ?
C7 C8 C4 117.9(11) . . ?
C7 C8 C11 125.4(12) . . ?
C4 C8 C11 116.8(11) . . ?
C10 C9 C5 118.8(11) . . ?
C10 C9 C12 124.2(11) . . ?
C5 C9 C12 116.9(10) . . ?
C6 C10 C9 120.1(11) . . ?
N5 C11 C8 133.1(13) . . ?
N5 C11 C12 104.1(11) . . ?
C8 C11 C12 122.6(12) . . ?
N6 C12 C11 112.1(11) . . ?
N6 C12 C9 127.6(11) . . ?
C11 C12 C9 120.3(11) . . ?
N6 C13 N5 113.6(11) . . ?
N6 C13 C14 123.9(14) . . ?
N5 C13 C14 122.4(13) . . ?
C15 C14 C16 118.8(12) . . ?
C15 C14 C13 125.7(13) . . ?
C16 C14 C13 115.5(13) . . ?
C14 C15 C17 121.5(13) . . ?
C18 C16 C14 118.6(13) . . ?
C15 C17 C19 122.6(12) . . ?
C16 C18 C19 122.9(14) . . ?
C17 C19 C18 115.5(12) . . ?
C17 C19 C20 125.6(12) . . ?
C18 C19 C20 118.7(12) . . ?
C22 C20 C21 119.8(13) . . ?
C22 C20 C19 121.1(13) . . ?
C21 C20 C19 119.0(12) . . ?
C20 C21 C23 119.6(12) . . ?
C20 C22 C24 117.6(15) . . ?
C25 C23 C21 121.9(12) . . ?
C25 C23 C26 120.0(11) . . ?
C21 C23 C26 118.0(11) . . ?
C25 C24 C22 125.1(14) . . ?
C23 C25 C24 115.8(13) . . ?
O12 C26 O11 123.7(11) . . ?
O12 C26 C23 119.3(11) . . ?
O11 C26 C23 117.0(11) . . ?
O6 C27 O5 124.5(10) . . ?
O6 C27 C28 118.6(11) . . ?
O5 C27 C28 116.8(10) . . ?
C29 C28 C30 119.9(11) . . ?
C29 C28 C27 117.4(12) . . ?
C30 C28 C27 122.6(10) . . ?
C28 C29 C31 118.7(11) . . ?
C32 C30 C28 121.6(11) . . ?
C33 C31 C29 120.5(11) . . ?
C30 C32 C33 121.1(12) . . ?
C31 C33 C32 117.8(11) . . ?
C31 C33 C34 120.5(12) . . ?
C32 C33 C34 121.5(12) . . ?
C35 C34 C36 118.7(10) . . ?
C35 C34 C33 121.2(11) . . ?
C36 C34 C33 120.0(11) . . ?
C34 C35 C37 121.7(11) . . ?
C38 C36 C34 119.1(11) . . ?
C39 C37 C35 117.7(11) . . ?
C36 C38 C39 121.6(12) . . ?
C38 C39 C37 120.7(11) . . ?
C38 C39 C40 121.3(11) . . ?
C37 C39 C40 117.9(10) . . ?
O4 C40 O3 125.0(10) . . ?
O4 C40 C39 117.7(10) . . ?
O3 C40 C39 117.1(10) . . ?
O8 C41 O7 120.1(12) . . ?
O8 C41 C42 118.9(11) . . ?
O7 C41 C42 121.1(10) . . ?
O8 C41 Gd1 61.7(6) . . ?
O7 C41 Gd1 58.8(6) . . ?
C42 C41 Gd1 173.6(9) . . ?
C44 C42 C43 118.6(12) . . ?
C44 C42 C41 120.1(12) . . ?
C43 C42 C41 121.4(11) . . ?
C45 C43 C42 122.2(12) . . ?
C42 C44 C46 118.9(13) . . ?
C43 C45 C47 118.5(12) . . ?
C47 C46 C44 122.4(13) . . ?
C46 C47 C45 119.4(13) . . ?
C46 C47 C48 123.0(13) . . ?
C45 C47 C48 117.4(12) . . ?
C49 C48 C50 118.5(13) . . ?
C49 C48 C47 121.5(12) . . ?
C50 C48 C47 119.8(13) . . ?
C51 C49 C48 120.2(13) . . ?
C52 C50 C48 121.6(13) . . ?
C49 C51 C53 119.2(13) . . ?
C53 C52 C50 117.8(12) . . ?
C52 C53 C51 122.0(12) . . ?
C52 C53 C54 118.7(12) . . ?
C51 C53 C54 119.3(12) . . ?
O9 C54 O10 122.2(13) . . ?
O9 C54 C53 118.5(12) . . ?
O10 C54 C53 119.3(13) . . ?
O9 C54 Gd2 61.7(7) . 4_676 ?
O10 C54 Gd2 62.0(7) . 4_676 ?
C53 C54 Gd2 168.2(10) . 4_676 ?
O1 C55 O2 124.6(12) . . ?
O1 C55 C56 118.7(11) . . ?
O2 C55 C56 116.7(10) . . ?
C57 C56 C58 119.2(12) . . ?
C57 C56 C55 122.0(12) . . ?
C58 C56 C55 118.8(11) . . ?
C59 C57 C56 120.8(14) . . ?
C61 C58 C56 120.0(11) . . ?
C57 C59 C60 119.9(15) . . ?
C59 C60 C61 120.5(15) . . ?
C58 C61 C60 119.4(12) . . ?
C58 C61 C62 117.7(12) . . ?
C60 C61 C62 122.8(14) . . ?
C63 C62 C64 121.5(13) . . ?
C63 C62 C61 124.0(13) . . ?
C64 C62 C61 114.5(13) . . ?
C62 C63 C65 120.8(14) . . ?
C66 C64 C62 115.2(14) . . ?
C63 C65 C67 121.1(13) . . ?
C67 C66 C64 119.8(14) . . ?
C66 C67 C65 121.5(12) . . ?
C66 C67 C68 113.4(13) . . ?
C65 C67 C68 125.1(13) . . ?
N3 C68 N4 114.5(12) . . ?
N3 C68 C67 128.3(14) . . ?
N4 C68 C67 117.1(13) . . ?
C70 C69 N4 105.9(11) . . ?
C70 C69 C72 123.3(12) . . ?
N4 C69 C72 130.7(12) . . ?
C69 C70 N3 111.5(12) . . ?
C69 C70 C73 121.3(13) . . ?
N3 C70 C73 127.2(13) . . ?
C75 C71 C72 116.4(12) . . ?
C69 C72 C76 117.1(12) . . ?
C69 C72 C71 124.0(12) . . ?
C76 C72 C71 118.9(11) . . ?
C77 C73 C70 116.1(12) . . ?
C77 C73 C74 119.8(13) . . ?
C70 C73 C74 124.0(13) . . ?
C78 C74 C73 121.0(14) . . ?
C71 C75 C79 119.4(13) . . ?
N2 C76 C77 119.0(11) . . ?
N2 C76 C72 121.7(11) . . ?
C77 C76 C72 119.3(11) . . ?
N1 C77 C76 116.6(11) . . ?
N1 C77 C73 120.5(11) . . ?
C76 C77 C73 122.7(12) . . ?
C74 C78 C80 113.6(15) . . ?
N2 C79 C75 124.2(13) . . ?
N1 C80 C78 126.8(13) . . ?
O100 C101 N100 124.6(14) . . ?
O100 C101 C100 122.1(17) . . ?
N100 C101 C100 113.2(16) . . ?
C80 N1 C77 118.4(11) . . ?
C80 N1 Gd2 119.4(8) . 4_576 ?
C77 N1 Gd2 121.0(7) . 4_576 ?
C79 N2 C76 119.3(11) . . ?
C79 N2 Gd2 121.8(8) . 4_576 ?
C76 N2 Gd2 118.6(8) . 4_576 ?
C68 N3 C70 104.6(11) . . ?
C69 N4 C68 103.6(11) . . ?
C11 N5 C13 107.6(11) . . ?
C13 N6 C12 102.5(11) . . ?
C1 N7 C4 117.1(10) . . ?
C1 N7 Gd1 123.4(8) . 4_665 ?
C4 N7 Gd1 119.5(7) . 4_665 ?
C2 N8 C5 116.7(10) . . ?
C2 N8 Gd1 121.5(8) . 4_665 ?
C5 N8 Gd1 121.6(7) . 4_665 ?
C102 N100 C101 127.7(16) . . ?
C102 N100 C103 115.5(15) . . ?
C101 N100 C103 116.3(13) . . ?
C55 O1 Gd1 136.7(8) . . ?
C55 O2 Gd2 138.3(8) . 1_545 ?
C40 O3 Gd2 138.6(7) . . ?
C40 O4 Gd1 141.7(8) . 1_565 ?
C27 O5 Gd1 140.6(7) . . ?
C27 O6 Gd2 140.9(8) . 1_545 ?
C41 O7 Gd1 94.3(7) . . ?
C41 O8 Gd1 91.6(7) . . ?
C54 O9 Gd2 90.4(7) . 4_676 ?
C54 O10 Gd2 90.1(8) . 4_676 ?
C26 O11 Gd1 134.9(8) . . ?
C26 O12 Gd2 133.2(8) . 1_545 ?
O5 Gd1 O4 123.5(3) . 1_545 ?
O5 Gd1 O11 73.0(3) . . ?
O4 Gd1 O11 83.6(3) 1_545 . ?
O5 Gd1 O1 77.3(3) . . ?
O4 Gd1 O1 76.2(3) 1_545 . ?
O11 Gd1 O1 125.5(3) . . ?
O5 Gd1 O7 97.6(3) . . ?
O4 Gd1 O7 129.6(3) 1_545 . ?
O11 Gd1 O7 82.1(3) . . ?
O1 Gd1 O7 147.1(3) . . ?
O5 Gd1 O8 138.2(3) . . ?
O4 Gd1 O8 76.2(3) 1_545 . ?
O11 Gd1 O8 73.6(3) . . ?
O1 Gd1 O8 143.9(3) . . ?
O7 Gd1 O8 53.4(2) . . ?
O5 Gd1 N8 138.8(3) . 4_566 ?
O4 Gd1 N8 83.6(3) 1_545 4_566 ?
O11 Gd1 N8 146.3(3) . 4_566 ?
O1 Gd1 N8 81.0(3) . 4_566 ?
O7 Gd1 N8 82.4(3) . 4_566 ?
O8 Gd1 N8 73.1(3) . 4_566 ?
O5 Gd1 N7 77.2(3) . 4_566 ?
O4 Gd1 N7 138.4(3) 1_545 4_566 ?
O11 Gd1 N7 137.8(3) . 4_566 ?
O1 Gd1 N7 74.3(3) . 4_566 ?
O7 Gd1 N7 72.9(3) . 4_566 ?
O8 Gd1 N7 113.8(3) . 4_566 ?
N8 Gd1 N7 63.4(3) 4_566 4_566 ?
O5 Gd1 C41 118.2(3) . . ?
O4 Gd1 C41 102.8(3) 1_545 . ?
O11 Gd1 C41 74.4(3) . . ?
O1 Gd1 C41 159.2(3) . . ?
O7 Gd1 C41 26.8(3) . . ?
O8 Gd1 C41 26.7(3) . . ?
N8 Gd1 C41 78.3(3) 4_566 . ?
N7 Gd1 C41 94.8(3) 4_566 . ?
O3 Gd2 O6 126.0(3) . 1_565 ?
O3 Gd2 O2 80.3(3) . 1_565 ?
O6 Gd2 O2 74.7(3) 1_565 1_565 ?
O3 Gd2 O12 77.9(3) . 1_565 ?
O6 Gd2 O12 76.0(3) 1_565 1_565 ?
O2 Gd2 O12 121.5(3) 1_565 1_565 ?
O3 Gd2 O9 76.4(3) . 4_575 ?
O6 Gd2 O9 135.6(3) 1_565 4_575 ?
O2 Gd2 O9 72.5(3) 1_565 4_575 ?
O12 Gd2 O9 147.7(3) 1_565 4_575 ?
O3 Gd2 O10 130.9(3) . 4_575 ?
O6 Gd2 O10 88.7(3) 1_565 4_575 ?
O2 Gd2 O10 77.2(3) 1_565 4_575 ?
O12 Gd2 O10 150.2(3) 1_565 4_575 ?
O9 Gd2 O10 55.5(3) 4_575 4_575 ?
O3 Gd2 N1 83.3(3) . 4_675 ?
O6 Gd2 N1 139.0(3) 1_565 4_675 ?
O2 Gd2 N1 144.6(3) 1_565 4_675 ?
O12 Gd2 N1 84.8(3) 1_565 4_675 ?
O9 Gd2 N1 73.2(3) 4_575 4_675 ?
O10 Gd2 N1 90.6(3) 4_575 4_675 ?
O3 Gd2 N2 139.0(3) . 4_675 ?
O6 Gd2 N2 77.6(3) 1_565 4_675 ?
O2 Gd2 N2 140.6(3) 1_565 4_675 ?
O12 Gd2 N2 76.9(3) 1_565 4_675 ?
O9 Gd2 N2 111.6(3) 4_575 4_675 ?
O10 Gd2 N2 74.8(3) 4_575 4_675 ?
N1 Gd2 N2 62.7(3) 4_675 4_675 ?
O3 Gd2 C54 103.1(4) . 4_575 ?
O6 Gd2 C54 111.1(4) 1_565 4_575 ?
O2 Gd2 C54 69.3(4) 1_565 4_575 ?
O12 Gd2 C54 168.9(4) 1_565 4_575 ?
O9 Gd2 C54 28.0(3) 4_575 4_575 ?
O10 Gd2 C54 27.9(3) 4_575 4_575 ?
N1 Gd2 C54 84.4(4) 4_675 4_575 ?
N2 Gd2 C54 96.0(4) 4_675 4_575 ?

_refine_diff_density_max         1.836
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.143




# start Validation Reply Form
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd1       2.39 eA-3  
RESPONSE: Residual density near heavy atom.  Fourier ripple as a 
consequence of using Cu radiation with heavy Ln metal ion. Attempts to 
collect data using Mo radiation were unsuccessful as the crystal diffracted 
too weakly.
;
# end Validation Reply Form
#===END
