# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1508558'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_date             2016-09-22T11:27:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H42 Eu Mo N12 O7'
_chemical_formula_sum            'C23 H42 Eu Mo N12 O7'
_chemical_formula_weight         846.58
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'-x, -y, z+1/2'

_cell_length_a                   21.5317(7)
_cell_length_b                   9.9017(3)
_cell_length_c                   16.3749(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3491.14(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    31181
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.44
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1700

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_T_max  0.803
_shelx_estimated_absorpt_T_min   0.353
_shelx_estimated_absorpt_T_max   0.81

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_number            32294
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.944
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.887
_reflns_Friedel_coverage         0.829
_reflns_number_total             7521
_reflns_number_gt                7344
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0093P)²+36.8643P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7521
_refine_ls_number_parameters     397
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.09
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.330(3)
_refine_diff_density_max         3.689
_refine_diff_density_min         -2.814
_refine_diff_density_rms         0.165

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.38073(2) 0.53511(3) 0.10367(3) 0.00806(9) Uani 1 1 d . . . . .
Mo1 Mo 0.13415(4) 0.77209(10) 0.12436(5) 0.0265(2) Uani 1 1 d . . . . .
O1 O 0.1917(4) 0.9963(8) 0.2337(6) 0.0291(19) Uani 1 1 d . . . . .
O3 O 0.3763(3) 0.6511(7) 0.2314(4) 0.0175(14) Uani 1 1 d . . . . .
O5 O 0.3345(3) 0.3758(8) 0.1994(5) 0.0143(16) Uani 1 1 d . . . . .
O6 O 0.3250(4) 0.4032(8) 0.0097(5) 0.0178(17) Uani 1 1 d . . . . .
O7 O 0.4359(3) 0.5432(7) -0.0236(4) 0.0189(14) Uani 1 1 d . . . . .
O4 O 0.4456(2) 0.3385(6) 0.1125(5) 0.0152(13) Uani 1 1 d . . . . .
O2 O 0.3801(3) 0.7668(6) 0.0585(4) 0.0179(14) Uani 1 1 d . . . . .
N1 N 0.2709(3) 0.6166(7) 0.1094(7) 0.0176(16) Uani 1 1 d . . . . .
N2 N -0.0124(3) 0.8781(7) 0.1377(5) 0.0113(15) Uani 1 1 d . . . . .
N3 N 0.1076(4) 0.5653(9) 0.2777(6) 0.0213(19) Uani 1 1 d . . . . .
N4 N 0.0811(4) 0.5561(8) -0.0156(5) 0.0154(17) Uani 1 1 d . . . . .
N5 N 0.1598(5) 0.9741(10) -0.0363(6) 0.031(2) Uani 1 1 d . . . . .
N6 N 0.1688(4) 0.9097(9) 0.1940(6) 0.0153(19) Uani 1 1 d . . . . .
N8 N 0.4321(4) 0.7352(8) 0.3374(5) 0.0150(16) Uani 1 1 d . . . . .
N10 N 0.2723(4) 0.2877(10) 0.2973(5) 0.0166(19) Uani 1 1 d . . . . .
N11 N 0.2591(4) 0.3106(9) -0.0817(5) 0.0127(18) Uani 1 1 d . . . . .
N12 N 0.4788(4) 0.6427(10) -0.1335(5) 0.023(2) Uani 1 1 d . . . . .
N9 N 0.5313(3) 0.2063(8) 0.1272(5) 0.0139(16) Uani 1 1 d . . . . .
N7 N 0.3468(4) 0.9863(8) 0.0566(5) 0.0168(17) Uani 1 1 d . U . . .
C1 C 0.2234(4) 0.6707(9) 0.1111(8) 0.018(2) Uani 1 1 d . . . . .
C2 C 0.0386(4) 0.8414(8) 0.1340(6) 0.0102(17) Uani 1 1 d . . . . .
C3 C 0.1156(4) 0.6359(10) 0.2227(7) 0.019(2) Uani 1 1 d . . . . .
C4 C 0.0994(4) 0.6290(9) 0.0358(6) 0.0127(19) Uani 1 1 d . . . . .
C5 C 0.1501(5) 0.9030(14) 0.0181(8) 0.025(3) Uani 1 1 d . . . . .
C9 C 0.3999(4) 0.6395(9) 0.3007(6) 0.0129(18) Uani 1 1 d . . . . .
H9 H 0.3944 0.5564 0.3288 0.015 Uiso 1 1 calc R U . . .
C11 C 0.4580(5) 0.7167(12) 0.4188(6) 0.023(2) Uani 1 1 d . . . . .
H11A H 0.4802 0.7988 0.4352 0.028 Uiso 1 1 calc R U . . .
H11B H 0.4244 0.6985 0.4576 0.028 Uiso 1 1 calc R U . . .
H11C H 0.487 0.6403 0.4183 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4440(5) 0.8649(10) 0.2991(7) 0.024(2) Uani 1 1 d . . . . .
H10A H 0.4685 0.9215 0.3361 0.029 Uiso 1 1 calc R U . . .
H10B H 0.467 0.851 0.2481 0.029 Uiso 1 1 calc R U . . .
H10C H 0.4044 0.9097 0.2871 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2858(4) 0.3802(9) 0.2416(6) 0.0145(19) Uani 1 1 d . . . . .
H15 H 0.2576 0.4526 0.2333 0.017 Uiso 1 1 calc R U . . .
C16 C 0.3136(5) 0.1781(11) 0.3187(8) 0.025(2) Uani 1 1 d . . . . .
H16A H 0.2942 0.1223 0.3611 0.03 Uiso 1 1 calc R U . . .
H16B H 0.3218 0.1228 0.2703 0.03 Uiso 1 1 calc R U . . .
H16C H 0.3528 0.2151 0.3394 0.03 Uiso 1 1 calc R U . . .
C17 C 0.2158(5) 0.2984(11) 0.3477(7) 0.023(2) Uani 1 1 d . . . . .
H17A H 0.2137 0.2214 0.3852 0.027 Uiso 1 1 calc R U . . .
H17B H 0.2171 0.3825 0.3792 0.027 Uiso 1 1 calc R U . . .
H17C H 0.1792 0.2986 0.3123 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3144(5) 0.3477(9) -0.0568(6) 0.0156(19) Uani 1 1 d . . . . .
H18 H 0.3486 0.3311 -0.092 0.019 Uiso 1 1 calc R U . . .
C19 C 0.2046(5) 0.3338(11) -0.0318(7) 0.025(2) Uani 1 1 d . . . . .
H19A H 0.1677 0.2996 -0.0602 0.03 Uiso 1 1 calc R U . . .
H19B H 0.2093 0.2868 0.0205 0.03 Uiso 1 1 calc R U . . .
H19C H 0.1998 0.4309 -0.0219 0.03 Uiso 1 1 calc R U . . .
C20 C 0.2498(5) 0.2400(12) -0.1584(7) 0.026(2) Uani 1 1 d . . . . .
H20A H 0.2054 0.2213 -0.1658 0.031 Uiso 1 1 calc R U . . .
H20B H 0.2647 0.2963 -0.2035 0.031 Uiso 1 1 calc R U . . .
H20C H 0.2729 0.1547 -0.1576 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4694(5) 0.6304(11) -0.0548(7) 0.021(2) Uani 1 1 d . . . . .
H21 H 0.4897 0.6925 -0.0194 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4472(5) 0.5583(11) -0.1925(6) 0.025(2) Uani 1 1 d . . . . .
H22A H 0.4606 0.5832 -0.2477 0.03 Uiso 1 1 calc R U . . .
H22B H 0.4575 0.4634 -0.1823 0.03 Uiso 1 1 calc R U . . .
H22C H 0.4023 0.5711 -0.1875 0.03 Uiso 1 1 calc R U . . .
C23 C 0.5167(7) 0.7502(15) -0.1668(8) 0.048(4) Uani 1 1 d . . . . .
H23A H 0.518 0.7422 -0.2264 0.057 Uiso 1 1 calc R U . . .
H23B H 0.4987 0.8377 -0.1518 0.057 Uiso 1 1 calc R U . . .
H23C H 0.5589 0.7435 -0.1448 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5031(4) 0.3223(8) 0.1125(7) 0.0134(17) Uani 1 1 d . . . . .
H12 H 0.5284 0.3987 0.1012 0.016 Uiso 1 1 calc R U . . .
C14 C 0.4964(4) 0.0814(10) 0.1420(7) 0.020(2) Uani 1 1 d . . . . .
H14A H 0.5254 0.0069 0.1516 0.024 Uiso 1 1 calc R U . . .
H14B H 0.4698 0.0931 0.1901 0.024 Uiso 1 1 calc R U . . .
H14C H 0.4706 0.0609 0.0943 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5994(4) 0.1955(9) 0.1312(6) 0.0154(19) Uani 1 1 d . . . . .
H13A H 0.6111 0.1018 0.1427 0.019 Uiso 1 1 calc R U . . .
H13B H 0.6174 0.2235 0.0789 0.019 Uiso 1 1 calc R U . . .
H13C H 0.6151 0.2541 0.1748 0.019 Uiso 1 1 calc R U . . .
C6 C 0.3486(4) 0.8623(9) 0.0864(6) 0.017(2) Uani 1 1 d . U . . .
H6 H 0.3238 0.8442 0.1332 0.02 Uiso 1 1 calc R U . . .
C8 C 0.3806(6) 1.0195(11) -0.0181(7) 0.034(3) Uani 1 1 d . . . . .
H8A H 0.3742 1.115 -0.0314 0.04 Uiso 1 1 calc R U . . .
H8B H 0.425 1.0025 -0.0099 0.04 Uiso 1 1 calc R U . . .
H8C H 0.3653 0.9634 -0.0631 0.04 Uiso 1 1 calc R U . . .
C7 C 0.3047(5) 1.0857(10) 0.0883(7) 0.024(3) Uani 1 1 d . . . . .
H7A H 0.3102 1.1708 0.0586 0.029 Uiso 1 1 calc R U . . .
H7B H 0.2619 1.0539 0.0816 0.029 Uiso 1 1 calc R U . . .
H7C H 0.3133 1.1002 0.1464 0.029 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O6 2.348(8) . ?
Eu1 O3 2.389(7) . ?
Eu1 O7 2.400(7) . ?
Eu1 O4 2.401(5) . ?
Eu1 O2 2.411(6) . ?
Eu1 O5 2.437(8) . ?
Eu1 N1 2.500(7) . ?
Eu1 N2 2.520(7) 3_565 ?
Mo1 N6 1.928(9) . ?
Mo1 C3 2.138(11) . ?
Mo1 C4 2.161(10) . ?
Mo1 C2 2.174(8) . ?
Mo1 C1 2.178(9) . ?
Mo1 C5 2.197(13) . ?
O1 N6 1.183(12) . ?
O3 C9 1.249(12) . ?
O5 C15 1.257(12) . ?
O6 C18 1.242(13) . ?
O7 C21 1.236(12) . ?
O4 C12 1.249(10) . ?
O2 C6 1.250(11) . ?
N1 C1 1.156(11) . ?
N2 C2 1.158(11) . ?
N2 Eu1 2.520(7) 3_465 ?
N3 C3 1.154(14) . ?
N4 C4 1.177(13) . ?
N5 C5 1.154(16) . ?
N8 C9 1.318(12) . ?
N8 C10 1.452(12) . ?
N8 C11 1.456(12) . ?
N10 C15 1.324(13) . ?
N10 C16 1.446(13) . ?
N10 C17 1.473(13) . ?
N11 C18 1.310(13) . ?
N11 C19 1.450(13) . ?
N11 C20 1.451(14) . ?
N12 C21 1.310(13) . ?
N12 C23 1.448(14) . ?
N12 C22 1.448(13) . ?
N9 C12 1.321(11) . ?
N9 C14 1.468(12) . ?
N9 C13 1.472(11) . ?
N7 C6 1.322(12) . ?
N7 C7 1.435(12) . ?
N7 C8 1.460(13) . ?

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
O6 Eu1 O3 145.2(3) . . ?
O6 Eu1 O7 72.7(3) . . ?
O3 Eu1 O7 139.9(2) . . ?
O6 Eu1 O4 83.4(3) . . ?
O3 Eu1 O4 111.1(3) . . ?
O7 Eu1 O4 78.0(2) . . ?
O6 Eu1 O2 109.0(3) . . ?
O3 Eu1 O2 79.1(2) . . ?
O7 Eu1 O2 72.8(2) . . ?
O4 Eu1 O2 142.5(2) . . ?
O6 Eu1 O5 81.5(2) . . ?
O3 Eu1 O5 74.4(2) . . ?
O7 Eu1 O5 141.5(2) . . ?
O4 Eu1 O5 71.0(2) . . ?
O2 Eu1 O5 144.2(2) . . ?
O6 Eu1 N1 73.8(3) . . ?
O3 Eu1 N1 76.9(3) . . ?
O7 Eu1 N1 119.3(3) . . ?
O4 Eu1 N1 144.1(2) . . ?
O2 Eu1 N1 72.5(2) . . ?
O5 Eu1 N1 78.4(3) . . ?
O6 Eu1 N2 143.3(3) . 3_565 ?
O3 Eu1 N2 71.3(2) . 3_565 ?
O7 Eu1 N2 74.3(2) . 3_565 ?
O4 Eu1 N2 74.4(2) . 3_565 ?
O2 Eu1 N2 75.4(2) . 3_565 ?
O5 Eu1 N2 116.9(3) . 3_565 ?
N1 Eu1 N2 138.2(2) . 3_565 ?
N6 Mo1 C3 94.1(4) . . ?
N6 Mo1 C4 174.1(4) . . ?
C3 Mo1 C4 91.6(4) . . ?
N6 Mo1 C2 95.7(3) . . ?
C3 Mo1 C2 88.1(3) . . ?
C4 Mo1 C2 85.9(3) . . ?
N6 Mo1 C1 92.5(4) . . ?
C3 Mo1 C1 87.1(4) . . ?
C4 Mo1 C1 86.3(4) . . ?
C2 Mo1 C1 170.8(3) . . ?
N6 Mo1 C5 89.5(4) . . ?
C3 Mo1 C5 176.3(4) . . ?
C4 Mo1 C5 84.8(4) . . ?
C2 Mo1 C5 91.1(4) . . ?
C1 Mo1 C5 93.2(4) . . ?
C9 O3 Eu1 137.3(6) . . ?
C15 O5 Eu1 132.2(7) . . ?
C18 O6 Eu1 156.3(7) . . ?
C21 O7 Eu1 132.1(7) . . ?
C12 O4 Eu1 132.9(5) . . ?
C6 O2 Eu1 127.6(6) . . ?
C1 N1 Eu1 171.2(7) . . ?
C2 N2 Eu1 164.1(7) . 3_465 ?
O1 N6 Mo1 176.9(9) . . ?
C9 N8 C10 122.1(8) . . ?
C9 N8 C11 121.9(9) . . ?
C10 N8 C11 116.1(8) . . ?
C15 N10 C16 123.4(9) . . ?
C15 N10 C17 121.1(9) . . ?
C16 N10 C17 115.2(9) . . ?
C18 N11 C19 121.1(9) . . ?
C18 N11 C20 122.0(9) . . ?
C19 N11 C20 116.9(9) . . ?
C21 N12 C23 121.8(9) . . ?
C21 N12 C22 122.1(9) . . ?
C23 N12 C22 115.9(8) . . ?
C12 N9 C14 121.7(7) . . ?
C12 N9 C13 122.0(7) . . ?
C14 N9 C13 116.3(7) . . ?
C6 N7 C7 121.4(8) . . ?
C6 N7 C8 120.3(8) . . ?
C7 N7 C8 117.6(8) . . ?
N1 C1 Mo1 175.6(11) . . ?
N2 C2 Mo1 178.8(8) . . ?
N3 C3 Mo1 177.0(9) . . ?
N4 C4 Mo1 176.4(8) . . ?
N5 C5 Mo1 177.8(10) . . ?
O3 C9 N8 124.2(9) . . ?
O5 C15 N10 122.5(9) . . ?
O6 C18 N11 124.3(10) . . ?
O7 C21 N12 124.1(10) . . ?
O4 C12 N9 124.6(8) . . ?
O2 C6 N7 125.7(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O3 C9 N8 123.6(9) . . . . ?
C10 N8 C9 O3 -1.0(14) . . . . ?
C11 N8 C9 O3 179.2(9) . . . . ?
Eu1 O5 C15 N10 -172.4(7) . . . . ?
C16 N10 C15 O5 4.1(16) . . . . ?
C17 N10 C15 O5 177.9(10) . . . . ?
Eu1 O6 C18 N11 -157.7(13) . . . . ?
C19 N11 C18 O6 0.7(16) . . . . ?
C20 N11 C18 O6 -176.9(10) . . . . ?
Eu1 O7 C21 N12 -155.2(8) . . . . ?
C23 N12 C21 O7 177.5(12) . . . . ?
C22 N12 C21 O7 3.7(18) . . . . ?
Eu1 O4 C12 N9 171.9(7) . . . . ?
C14 N9 C12 O4 2.5(16) . . . . ?
C13 N9 C12 O4 -176.2(10) . . . . ?
Eu1 O2 C6 N7 -175.5(7) . . . . ?
C7 N7 C6 O2 174.1(9) . . . . ?
C8 N7 C6 O2 3.8(16) . . . . ?


# END of CIF
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       
', Magnetic properties,second harmonic generation'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1508559'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_date             2016-09-22T11:29:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H42 Gd Mo N12 O7'
_chemical_formula_sum            'C23 H42 Gd Mo N12 O7'
_chemical_formula_weight         851.87
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'-x, -y, z+1/2'

_cell_length_a                   21.4968(12)
_cell_length_b                   9.8959(5)
_cell_length_c                   16.3664(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3481.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    29803
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.47
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_T_max  0.630
_shelx_estimated_absorpt_T_min   0.459
_shelx_estimated_absorpt_T_max   0.656

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_number            31381
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.929
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.855
_reflns_Friedel_coverage         0.799
_reflns_number_total             7392
_reflns_number_gt                7139
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+28.8644P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7392
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.360(3)
_refine_diff_density_max         3.646
_refine_diff_density_min         -2.784
_refine_diff_density_rms         0.141

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.38037(2) 0.53555(3) 0.28835(3) 0.00826(9) Uani 1 1 d . . . . .
Mo1 Mo 0.13373(3) 0.77114(9) 0.26780(5) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.1915(4) 0.9954(8) 0.1588(5) 0.0319(18) Uani 1 1 d . . . . .
O2 O 0.3795(3) 0.7663(6) 0.3333(4) 0.0181(13) Uani 1 1 d . . . . .
O3 O 0.3761(3) 0.6508(6) 0.1610(4) 0.0167(13) Uani 1 1 d . . . . .
O4 O 0.4450(2) 0.3397(5) 0.2798(5) 0.0152(12) Uani 1 1 d . . . . .
O5 O 0.3350(3) 0.3773(7) 0.1928(4) 0.0141(14) Uani 1 1 d . . . . .
O6 O 0.3244(3) 0.4031(7) 0.3808(5) 0.0184(16) Uani 1 1 d . . . . .
O7 O 0.4347(3) 0.5428(6) 0.4159(4) 0.0182(13) Uani 1 1 d . . . . .
N1 N 0.2709(3) 0.6160(6) 0.2827(7) 0.0169(14) Uani 1 1 d . . . . .
N2 N -0.0130(3) 0.8773(7) 0.2550(5) 0.0136(14) Uani 1 1 d . . . . .
N3 N 0.1069(3) 0.5650(8) 0.1143(5) 0.0214(17) Uani 1 1 d . . . . .
N4 N 0.0805(4) 0.5545(7) 0.4079(5) 0.0179(16) Uani 1 1 d . . . . .
N5 N 0.1598(5) 0.9725(9) 0.4293(6) 0.032(2) Uani 1 1 d . . . . .
N6 N 0.1684(3) 0.9099(8) 0.1980(5) 0.0148(17) Uani 1 1 d . . . . .
N7 N 0.3468(4) 0.9856(7) 0.3357(5) 0.0174(16) Uani 1 1 d . . . . .
N8 N 0.4319(3) 0.7349(8) 0.0551(5) 0.0166(15) Uani 1 1 d . . . . .
N9 N 0.5307(3) 0.2072(7) 0.2649(4) 0.0132(15) Uani 1 1 d . . . . .
N10 N 0.2722(4) 0.2873(9) 0.0953(5) 0.0156(17) Uani 1 1 d . . . . .
N11 N 0.2594(3) 0.3110(8) 0.4733(5) 0.0127(16) Uani 1 1 d . . . . .
N12 N 0.4784(4) 0.6419(9) 0.5252(5) 0.0218(18) Uani 1 1 d . . . . .
C1 C 0.2231(4) 0.6698(8) 0.2812(8) 0.0203(19) Uani 1 1 d . . . . .
C2 C 0.0382(4) 0.8409(8) 0.2586(6) 0.0132(16) Uani 1 1 d . . . . .
C3 C 0.1150(4) 0.6359(9) 0.1697(6) 0.0172(18) Uani 1 1 d . . . . .
C4 C 0.0989(4) 0.6282(9) 0.3569(6) 0.0131(17) Uani 1 1 d . . . . .
C5 C 0.1502(5) 0.9002(12) 0.3739(8) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.3483(4) 0.8617(9) 0.3053(5) 0.017(2) Uani 1 1 d . . . . .
H6 H 0.3237 0.8443 0.2583 0.02 Uiso 1 1 calc R U . . .
C7 C 0.3048(4) 1.0859(9) 0.3032(6) 0.024(2) Uani 1 1 d . . . . .
H7A H 0.3101 1.1709 0.3331 0.029 Uiso 1 1 calc R U . . .
H7B H 0.3139 1.1005 0.2452 0.029 Uiso 1 1 calc R U . . .
H7C H 0.2618 1.0544 0.3093 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3802(6) 1.0193(10) 0.4105(7) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.3737 1.1149 0.4235 0.039 Uiso 1 1 calc R U . . .
H8B H 0.3647 0.9634 0.4555 0.039 Uiso 1 1 calc R U . . .
H8C H 0.4247 1.0023 0.4028 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3997(4) 0.6388(8) 0.0918(5) 0.0129(16) Uani 1 1 d . . . . .
H9 H 0.3941 0.5557 0.0637 0.016 Uiso 1 1 calc R U . . .
C10 C 0.4437(5) 0.8645(9) 0.0934(6) 0.024(2) Uani 1 1 d . . . . .
H10A H 0.4683 0.9212 0.0564 0.029 Uiso 1 1 calc R U . . .
H10B H 0.404 0.9092 0.1053 0.029 Uiso 1 1 calc R U . . .
H10C H 0.4667 0.8507 0.1444 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4579(5) 0.7151(11) -0.0263(6) 0.024(2) Uani 1 1 d . . . . .
H11A H 0.4801 0.7969 -0.0432 0.029 Uiso 1 1 calc R U . . .
H11B H 0.4869 0.6386 -0.0253 0.029 Uiso 1 1 calc R U . . .
H11C H 0.4243 0.6963 -0.065 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5026(3) 0.3237(8) 0.2796(7) 0.0146(16) Uani 1 1 d . . . . .
H12 H 0.528 0.4002 0.2907 0.018 Uiso 1 1 calc R U . . .
C13 C 0.5989(4) 0.1971(8) 0.2611(6) 0.0161(17) Uani 1 1 d . . . . .
H13A H 0.6109 0.1034 0.2497 0.019 Uiso 1 1 calc R U . . .
H13B H 0.6146 0.2559 0.2175 0.019 Uiso 1 1 calc R U . . .
H13C H 0.6168 0.2253 0.3135 0.019 Uiso 1 1 calc R U . . .
C14 C 0.4953(4) 0.0831(9) 0.2497(6) 0.0196(19) Uani 1 1 d . . . . .
H14A H 0.5242 0.0081 0.2402 0.024 Uiso 1 1 calc R U . . .
H14B H 0.4693 0.0629 0.2973 0.024 Uiso 1 1 calc R U . . .
H14C H 0.4689 0.0955 0.2015 0.024 Uiso 1 1 calc R U . . .
C15 C 0.2858(4) 0.3801(9) 0.1509(6) 0.0151(17) Uani 1 1 d . . . . .
H15 H 0.2572 0.4519 0.1595 0.018 Uiso 1 1 calc R U . . .
C16 C 0.3138(4) 0.1787(10) 0.0737(7) 0.025(2) Uani 1 1 d . . . . .
H16A H 0.2945 0.1223 0.0315 0.03 Uiso 1 1 calc R U . . .
H16B H 0.3528 0.2164 0.0527 0.03 Uiso 1 1 calc R U . . .
H16C H 0.3225 0.1236 0.1221 0.03 Uiso 1 1 calc R U . . .
C17 C 0.2156(4) 0.2991(10) 0.0449(6) 0.022(2) Uani 1 1 d . . . . .
H17A H 0.2132 0.222 0.0074 0.027 Uiso 1 1 calc R U . . .
H17B H 0.1789 0.2998 0.0803 0.027 Uiso 1 1 calc R U . . .
H17C H 0.2172 0.3832 0.0133 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3149(4) 0.3481(8) 0.4476(6) 0.0160(17) Uani 1 1 d . . . . .
H18 H 0.3496 0.3318 0.4823 0.019 Uiso 1 1 calc R U . . .
C19 C 0.2043(4) 0.3329(10) 0.4239(7) 0.025(2) Uani 1 1 d . . . . .
H19A H 0.1677 0.2989 0.4531 0.031 Uiso 1 1 calc R U . . .
H19B H 0.1993 0.4298 0.4135 0.031 Uiso 1 1 calc R U . . .
H19C H 0.2087 0.2848 0.3719 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2508(5) 0.2388(11) 0.5498(6) 0.024(2) Uani 1 1 d . . . . .
H20A H 0.2064 0.2204 0.558 0.029 Uiso 1 1 calc R U . . .
H20B H 0.2737 0.1532 0.5479 0.029 Uiso 1 1 calc R U . . .
H20C H 0.2664 0.294 0.5951 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4684(4) 0.6301(10) 0.4463(6) 0.0211(19) Uani 1 1 d . . . . .
H21 H 0.4883 0.6924 0.4107 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4472(5) 0.5570(10) 0.5848(6) 0.024(2) Uani 1 1 d . . . . .
H22A H 0.4609 0.5818 0.6398 0.029 Uiso 1 1 calc R U . . .
H22B H 0.4021 0.5698 0.5804 0.029 Uiso 1 1 calc R U . . .
H22C H 0.4574 0.4621 0.5743 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5165(7) 0.7505(14) 0.5582(7) 0.048(4) Uani 1 1 d . . . . .
H23A H 0.5184 0.7425 0.6179 0.058 Uiso 1 1 calc R U . . .
H23B H 0.5585 0.7445 0.5355 0.058 Uiso 1 1 calc R U . . .
H23C H 0.4981 0.8378 0.5436 0.058 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.336(7) . ?
Gd1 O3 2.378(6) . ?
Gd1 O4 2.388(5) . ?
Gd1 O7 2.392(6) . ?
Gd1 O2 2.399(6) . ?
Gd1 O5 2.418(7) . ?
Gd1 N1 2.487(6) . ?
Gd1 N2 2.509(7) 3_565 ?
Mo1 N6 1.935(8) . ?
Mo1 C3 2.129(10) . ?
Mo1 C4 2.166(9) . ?
Mo1 C2 2.173(8) . ?
Mo1 C1 2.179(8) . ?
Mo1 C5 2.184(13) . ?
O1 N6 1.173(11) . ?
O2 C6 1.245(10) . ?
O3 C9 1.246(11) . ?
O4 C12 1.250(9) . ?
O5 C15 1.262(11) . ?
O6 C18 1.238(12) . ?
O7 C21 1.233(11) . ?
N1 C1 1.156(10) . ?
N2 C2 1.159(10) . ?
N2 Gd1 2.509(7) 3_465 ?
N3 C3 1.160(13) . ?
N4 C4 1.176(12) . ?
N5 C5 1.173(15) . ?
N7 C6 1.323(11) . ?
N7 C7 1.444(11) . ?
N7 C8 1.458(13) . ?
N8 C9 1.321(11) . ?
N8 C10 1.450(11) . ?
N8 C11 1.458(11) . ?
N9 C12 1.324(10) . ?
N9 C14 1.466(11) . ?
N9 C13 1.471(10) . ?
N10 C15 1.325(12) . ?
N10 C16 1.442(12) . ?
N10 C17 1.474(11) . ?
N11 C18 1.319(12) . ?
N11 C19 1.449(12) . ?
N11 C20 1.454(12) . ?
N12 C21 1.315(12) . ?
N12 C22 1.451(12) . ?
N12 C23 1.455(13) . ?
C6 H6 0.95 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12 0.95 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15 0.95 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18 0.95 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21 0.95 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?

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
O6 Gd1 O3 144.8(2) . . ?
O6 Gd1 O4 83.3(2) . . ?
O3 Gd1 O4 111.1(2) . . ?
O6 Gd1 O7 72.7(2) . . ?
O3 Gd1 O7 140.3(2) . . ?
O4 Gd1 O7 78.0(2) . . ?
O6 Gd1 O2 109.3(2) . . ?
O3 Gd1 O2 79.2(2) . . ?
O4 Gd1 O2 142.7(2) . . ?
O7 Gd1 O2 73.0(2) . . ?
O6 Gd1 O5 81.2(2) . . ?
O3 Gd1 O5 74.2(2) . . ?
O4 Gd1 O5 70.8(2) . . ?
O7 Gd1 O5 141.3(2) . . ?
O2 Gd1 O5 144.2(2) . . ?
O6 Gd1 N1 73.5(3) . . ?
O3 Gd1 N1 77.2(3) . . ?
O4 Gd1 N1 143.90(19) . . ?
O7 Gd1 N1 119.0(3) . . ?
O2 Gd1 N1 72.5(2) . . ?
O5 Gd1 N1 78.6(3) . . ?
O6 Gd1 N2 143.6(2) . 3_565 ?
O3 Gd1 N2 71.3(2) . 3_565 ?
O4 Gd1 N2 74.6(2) . 3_565 ?
O7 Gd1 N2 74.6(2) . 3_565 ?
O2 Gd1 N2 75.3(2) . 3_565 ?
O5 Gd1 N2 116.8(2) . 3_565 ?
N1 Gd1 N2 138.3(2) . 3_565 ?
N6 Mo1 C3 94.2(4) . . ?
N6 Mo1 C4 173.8(4) . . ?
C3 Mo1 C4 91.8(3) . . ?
N6 Mo1 C2 95.6(3) . . ?
C3 Mo1 C2 88.2(3) . . ?
C4 Mo1 C2 85.8(3) . . ?
N6 Mo1 C1 92.6(3) . . ?
C3 Mo1 C1 87.3(4) . . ?
C4 Mo1 C1 86.4(4) . . ?
C2 Mo1 C1 170.9(3) . . ?
N6 Mo1 C5 89.5(3) . . ?
C3 Mo1 C5 176.3(4) . . ?
C4 Mo1 C5 84.4(4) . . ?
C2 Mo1 C5 91.3(4) . . ?
C1 Mo1 C5 92.7(4) . . ?
C6 O2 Gd1 127.9(5) . . ?
C9 O3 Gd1 137.4(5) . . ?
C12 O4 Gd1 132.8(5) . . ?
C15 O5 Gd1 132.5(6) . . ?
C18 O6 Gd1 154.6(7) . . ?
C21 O7 Gd1 131.3(6) . . ?
C1 N1 Gd1 171.2(6) . . ?
C2 N2 Gd1 164.3(7) . 3_465 ?
O1 N6 Mo1 176.7(8) . . ?
C6 N7 C7 120.9(8) . . ?
C6 N7 C8 121.1(8) . . ?
C7 N7 C8 117.4(7) . . ?
C9 N8 C10 122.1(8) . . ?
C9 N8 C11 121.3(8) . . ?
C10 N8 C11 116.6(8) . . ?
C12 N9 C14 121.6(6) . . ?
C12 N9 C13 121.5(7) . . ?
C14 N9 C13 116.9(6) . . ?
C15 N10 C16 123.2(8) . . ?
C15 N10 C17 120.7(8) . . ?
C16 N10 C17 115.7(8) . . ?
C18 N11 C19 121.4(8) . . ?
C18 N11 C20 121.8(8) . . ?
C19 N11 C20 116.7(8) . . ?
C21 N12 C22 122.2(8) . . ?
C21 N12 C23 121.5(8) . . ?
C22 N12 C23 116.0(8) . . ?
N1 C1 Mo1 175.5(11) . . ?
N2 C2 Mo1 178.9(8) . . ?
N3 C3 Mo1 177.0(8) . . ?
N4 C4 Mo1 177.1(8) . . ?
N5 C5 Mo1 177.9(10) . . ?
O2 C6 N7 125.2(8) . . ?
O2 C6 H6 117.4 . . ?
N7 C6 H6 117.4 . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 N8 123.9(8) . . ?
O3 C9 H9 118 . . ?
N8 C9 H9 118 . . ?
N8 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N8 C11 H11A 109.5 . . ?
N8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 N9 124.3(7) . . ?
O4 C12 H12 117.9 . . ?
N9 C12 H12 117.9 . . ?
N9 C13 H13A 109.5 . . ?
N9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N9 C14 H14A 109.5 . . ?
N9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 N10 122.9(8) . . ?
O5 C15 H15 118.6 . . ?
N10 C15 H15 118.6 . . ?
N10 C16 H16A 109.5 . . ?
N10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N10 C17 H17A 109.5 . . ?
N10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 N11 123.5(9) . . ?
O6 C18 H18 118.2 . . ?
N11 C18 H18 118.2 . . ?
N11 C19 H19A 109.5 . . ?
N11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 N12 123.7(9) . . ?
O7 C21 H21 118.2 . . ?
N12 C21 H21 118.2 . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N12 C23 H23A 109.5 . . ?
N12 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N12 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O2 C6 N7 175.6(6) . . . . ?
C7 N7 C6 O2 -174.3(8) . . . . ?
C8 N7 C6 O2 -3.7(14) . . . . ?
Gd1 O3 C9 N8 -123.8(8) . . . . ?
C10 N8 C9 O3 0.9(13) . . . . ?
C11 N8 C9 O3 -179.6(8) . . . . ?
Gd1 O4 C12 N9 -171.9(7) . . . . ?
C14 N9 C12 O4 -2.0(15) . . . . ?
C13 N9 C12 O4 176.5(9) . . . . ?
Gd1 O5 C15 N10 173.1(7) . . . . ?
C16 N10 C15 O5 -3.9(15) . . . . ?
C17 N10 C15 O5 -176.8(9) . . . . ?
Gd1 O6 C18 N11 157.5(11) . . . . ?
C19 N11 C18 O6 -0.1(14) . . . . ?
C20 N11 C18 O6 175.9(9) . . . . ?
Gd1 O7 C21 N12 156.5(8) . . . . ?
C22 N12 C21 O7 -3.8(16) . . . . ?
C23 N12 C21 O7 -177.2(11) . . . . ?


# END of CIF
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       
', Magnetic properties,second harmonic generation'
