#------------------------------------------------------------------------------
#$Date: 2019-06-13 03:01:19 +0300 (Thu, 13 Jun 2019) $
#$Revision: 215897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/36/7123641.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7123641
loop_
_publ_author_name
'Han, Tian'
'Ding, Yousong'
'Li, Zi-Han'
'Yu, Ke-Xin'
'Zhai, Yuan-Qi'
'Chilton, Nicholas F.'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Dichlorido-bridged dinuclear Dy(III) single-molecule magnet with an
 effective energy barrier larger than 600 K
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02436K
_journal_year                    2019
_chemical_formula_moiety         'C56 H104 Cl2 Gd2 N4 O2'
_chemical_formula_sum            'C56 H104 Cl2 Gd2 N4 O2'
_chemical_formula_weight         1250.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-28 deposited with the CCDC.    2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.507(2)
_cell_angle_beta                 106.262(2)
_cell_angle_gamma                101.839(2)
_cell_formula_units_Z            1
_cell_length_a                   11.095(2)
_cell_length_b                   11.523(2)
_cell_length_c                   13.869(3)
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.33
_cell_volume                     1527.6(5)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12278
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.584
_diffrn_reflns_theta_max         24.584
_diffrn_reflns_theta_min         1.668
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0255P)²+0.8269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4577
_reflns_number_total             5011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02436k2.cif
_cod_data_source_block           Gd2
_cod_database_code               7123641
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.788
_shelx_estimated_absorpt_t_min   0.622
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Riding coordinates:
 C14(H14A,H14B), C46(H46A,H46B)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C31(H31)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C32(H32A,H32B), C33(H33A,H33B),
  C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Gd1 Gd 0.53627(2) 0.51092(2) 0.35814(2) 0.03457(6) Uani 1 1 d .
Cl1 Cl 0.62457(8) 0.43325(9) 0.52746(6) 0.0495(2) Uani 1 1 d .
O1 O 0.4228(2) 0.6262(2) 0.2605(2) 0.0580(6) Uani 1 1 d .
N1 N 0.4582(2) 0.3220(2) 0.2195(2) 0.0432(6) Uani 1 1 d .
N2 N 0.7302(2) 0.6393(2) 0.3866(2) 0.0443(6) Uani 1 1 d .
C1 C 0.3256(3) 0.2445(3) 0.1360(2) 0.0465(8) Uani 1 1 d .
H1 H 0.3132 0.1519 0.1240 0.056 Uiso 1 1 calc R
C2 C 0.3024(4) 0.2541(4) 0.0258(3) 0.0615(10) Uani 1 1 d .
H2A H 0.3683 0.2258 -0.0031 0.074 Uiso 1 1 calc R
H2B H 0.3159 0.3454 0.0359 0.074 Uiso 1 1 calc R
C3 C 0.1634(4) 0.1716(4) -0.0572(3) 0.0730(12) Uani 1 1 d .
H3A H 0.1513 0.1840 -0.1263 0.088 Uiso 1 1 calc R
H3B H 0.1528 0.0793 -0.0732 0.088 Uiso 1 1 calc R
C4 C 0.0583(4) 0.2068(4) -0.0149(3) 0.0746(12) Uani 1 1 d .
H4A H 0.0611 0.2955 -0.0083 0.090 Uiso 1 1 calc R
H4B H -0.0304 0.1468 -0.0679 0.090 Uiso 1 1 calc R
C5 C 0.0795(4) 0.1999(4) 0.0949(3) 0.0705(11) Uani 1 1 d .
H5A H 0.0649 0.1090 0.0865 0.085 Uiso 1 1 calc R
H5B H 0.0141 0.2304 0.1232 0.085 Uiso 1 1 calc R
C6 C 0.2196(3) 0.2828(4) 0.1769(3) 0.0569(9) Uani 1 1 d .
H6A H 0.2310 0.3748 0.1905 0.068 Uiso 1 1 calc R
H6B H 0.2316 0.2735 0.2472 0.068 Uiso 1 1 calc R
C7 C 0.5518(3) 0.2505(3) 0.2360(3) 0.0475(8) Uani 1 1 d .
H7 H 0.6345 0.3156 0.2970 0.057 Uiso 1 1 calc R
C8 C 0.5948(4) 0.1950(4) 0.1398(3) 0.0615(10) Uani 1 1 d .
H8A H 0.5172 0.1274 0.0770 0.074 Uiso 1 1 calc R
H8B H 0.6268 0.2646 0.1168 0.074 Uiso 1 1 calc R
C9 C 0.7042(5) 0.1370(5) 0.1701(4) 0.0903(15) Uani 1 1 d .
H9A H 0.7249 0.0975 0.1047 0.108 Uiso 1 1 calc R
H9B H 0.7855 0.2069 0.2266 0.108 Uiso 1 1 calc R
C10 C 0.6655(6) 0.0362(5) 0.2130(5) 0.1009(17) Uani 1 1 d .
H10A H 0.5918 -0.0392 0.1536 0.121 Uiso 1 1 calc R
H10B H 0.7418 0.0064 0.2373 0.121 Uiso 1 1 calc R
C11 C 0.6231(5) 0.0893(5) 0.3074(4) 0.0859(14) Uani 1 1 d .
H11A H 0.6999 0.1581 0.3700 0.103 Uiso 1 1 calc R
H11B H 0.5927 0.0195 0.3308 0.103 Uiso 1 1 calc R
C12 C 0.5110(4) 0.1446(4) 0.2759(3) 0.0600(9) Uani 1 1 d .
H12A H 0.4317 0.0743 0.2172 0.072 Uiso 1 1 calc R
H12B H 0.4871 0.1808 0.3401 0.072 Uiso 1 1 calc R
C13 C 0.7573(4) 0.7618(3) 0.4770(3) 0.0625(10) Uani 1 1 d .
H13 H 0.6773 0.7480 0.4971 0.075 Uiso 1 1 calc R
C14 C 0.7614(5) 0.8742(4) 0.4494(4) 0.0914(15) Uani 1 1 d .
H14A H 0.6939 0.8665 0.3847 0.110 Uiso 1 1 d R
H14B H 0.8201 0.8913 0.4124 0.110 Uiso 1 1 d R
C15 C 0.7730(6) 0.9965(4) 0.5466(4) 0.122(2) Uani 1 1 d .
H15A H 0.7838 1.0719 0.5263 0.147 Uiso 1 1 calc R
H15B H 0.6910 0.9820 0.5627 0.147 Uiso 1 1 calc R
C16 C 0.8904(6) 1.0233(5) 0.6463(4) 0.123(2) Uani 1 1 d .
H16A H 0.9727 1.0461 0.6319 0.148 Uiso 1 1 calc R
H16B H 0.8946 1.0984 0.7084 0.148 Uiso 1 1 calc R
C17 C 0.8834(6) 0.9145(5) 0.6760(4) 0.1061(18) Uani 1 1 d .
H17A H 0.8057 0.8969 0.6972 0.127 Uiso 1 1 calc R
H17B H 0.9640 0.9358 0.7404 0.127 Uiso 1 1 calc R
C18 C 0.8720(4) 0.7923(4) 0.5824(3) 0.0726(11) Uani 1 1 d .
H18A H 0.9559 0.8047 0.5690 0.087 Uiso 1 1 calc R
H18B H 0.8584 0.7182 0.6042 0.087 Uiso 1 1 calc R
C31 C 0.8387(3) 0.6303(4) 0.3470(3) 0.0552(9) Uani 1 1 d .
H31 H 0.9060 0.7186 0.3831 0.066 Uiso 1 1 calc R
C32 C 0.9079(4) 0.5414(5) 0.3784(5) 0.0886(15) Uani 1 1 d .
H32A H 0.8413 0.4557 0.3533 0.106 Uiso 1 1 calc R
H32B H 0.9496 0.5760 0.4592 0.106 Uiso 1 1 calc R
C33 C 1.0146(5) 0.5241(7) 0.3298(6) 0.122(2) Uani 1 1 d .
H33A H 1.0901 0.6057 0.3660 0.147 Uiso 1 1 calc R
H33B H 1.0477 0.4559 0.3453 0.147 Uiso 1 1 calc R
C34 C 0.9644(6) 0.4885(6) 0.2103(6) 0.113(2) Uani 1 1 d .
H34A H 1.0389 0.4871 0.1844 0.136 Uiso 1 1 calc R
H34B H 0.8989 0.4004 0.1730 0.136 Uiso 1 1 calc R
C35 C 0.9019(5) 0.5792(5) 0.1804(4) 0.0919(15) Uani 1 1 d .
H35A H 0.8632 0.5476 0.0996 0.110 Uiso 1 1 calc R
H35B H 0.9704 0.6646 0.2088 0.110 Uiso 1 1 calc R
C36 C 0.7937(4) 0.5949(4) 0.2258(3) 0.0731(11) Uani 1 1 d .
H36A H 0.7608 0.6628 0.2094 0.088 Uiso 1 1 calc R
H36B H 0.7186 0.5128 0.1879 0.088 Uiso 1 1 calc R
C43 C 0.4563(5) 0.6445(5) 0.1720(3) 0.0818(13) Uani 1 1 d .
H43A H 0.4545 0.5617 0.1198 0.098 Uiso 1 1 calc R
H43B H 0.5461 0.7079 0.2005 0.098 Uiso 1 1 calc R
C44 C 0.3568(7) 0.6924(8) 0.1181(6) 0.142(3) Uani 1 1 d .
H44A H 0.4001 0.7667 0.1047 0.171 Uiso 1 1 calc R
H44B H 0.2943 0.6235 0.0468 0.171 Uiso 1 1 calc R
C45 C 0.2885(8) 0.7308(9) 0.1876(7) 0.174(4) Uani 1 1 d .
H45A H 0.1922 0.6838 0.1488 0.208 Uiso 1 1 calc R
H45B H 0.3023 0.8247 0.2109 0.208 Uiso 1 1 calc R
C46 C 0.3393(6) 0.7016(6) 0.2825(5) 0.112(2) Uani 1 1 d .
H46A H 0.3672 0.7577 0.3558 0.134 Uiso 1 1 d R
H46B H 0.2673 0.6541 0.2922 0.134 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 Gd1 Cl1 77.43(3) 2_666 .
Cl1 Gd1 C7 78.80(7) . .
Cl1 Gd1 C7 128.27(7) 2_666 .
Cl1 Gd1 C13 91.37(8) . .
Cl1 Gd1 C13 98.60(8) 2_666 .
O1 Gd1 Cl1 156.95(6) . .
O1 Gd1 Cl1 80.66(6) . 2_666
O1 Gd1 C7 121.24(9) . .
O1 Gd1 C13 84.85(9) . .
N1 Gd1 Cl1 99.11(7) . .
N1 Gd1 Cl1 116.36(7) . 2_666
N1 Gd1 O1 96.96(9) . .
N1 Gd1 C7 27.45(9) . .
N1 Gd1 C13 144.87(11) . .
N2 Gd1 Cl1 96.65(7) . .
N2 Gd1 Cl1 126.56(7) . 2_666
N2 Gd1 O1 90.61(9) . .
N2 Gd1 N1 117.02(10) . .
N2 Gd1 C7 101.29(9) . .
N2 Gd1 C13 27.96(10) . .
C13 Gd1 C7 127.25(10) . .
Gd1 Cl1 Gd1 102.57(3) 2_666 .
C43 O1 Gd1 119.4(2) . .
C46 O1 Gd1 132.9(3) . .
C46 O1 C43 106.9(3) . .
C1 N1 Gd1 133.4(2) . .
C7 N1 Gd1 108.88(18) . .
C7 N1 C1 115.4(2) . .
C13 N2 Gd1 107.4(2) . .
C13 N2 C31 114.9(3) . .
C31 N2 Gd1 137.4(2) . .
N1 C1 H1 107.8 . .
N1 C1 C2 114.7(3) . .
N1 C1 C6 110.1(2) . .
C2 C1 H1 107.8 . .
C2 C1 C6 108.5(3) . .
C6 C1 H1 107.8 . .
C1 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
C1 C2 C3 112.1(3) . .
H2A C2 H2B 107.9 . .
C3 C2 H2A 109.2 . .
C3 C2 H2B 109.2 . .
C2 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
C4 C3 C2 111.4(3) . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C3 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C5 C4 C3 111.3(3) . .
C5 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C4 C5 C6 111.1(3) . .
H5A C5 H5B 108.0 . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C1 C6 C5 112.1(3) . .
C1 C6 H6A 109.2 . .
C1 C6 H6B 109.2 . .
C5 C6 H6A 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
Gd1 C7 H7 62.6 . .
N1 C7 Gd1 43.67(13) . .
N1 C7 H7 105.3 . .
N1 C7 C8 116.0(3) . .
N1 C7 C12 115.0(3) . .
C8 C7 Gd1 134.7(2) . .
C8 C7 H7 105.3 . .
C12 C7 Gd1 116.3(2) . .
C12 C7 H7 105.3 . .
C12 C7 C8 108.9(3) . .
C7 C8 H8A 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C9 C8 C7 111.8(3) . .
C9 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C8 C9 H9A 109.2 . .
C8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C10 C9 C8 112.2(4) . .
C10 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
C9 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C11 C10 C9 111.1(4) . .
C11 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
C10 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C10 C11 C12 111.4(4) . .
H11A C11 H11B 108.0 . .
C12 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
C7 C12 C11 111.4(3) . .
C7 C12 H12A 109.4 . .
C7 C12 H12B 109.4 . .
C11 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
Gd1 C13 H13 59.2 . .
N2 C13 Gd1 44.63(15) . .
N2 C13 H13 103.9 . .
N2 C13 C18 115.3(3) . .
C14 C13 Gd1 124.5(3) . .
C14 C13 N2 116.2(3) . .
C14 C13 H13 103.9 . .
C14 C13 C18 111.9(3) . .
C18 C13 Gd1 123.3(3) . .
C18 C13 H13 103.9 . .
C13 C14 H14A 119.3 . .
C13 C14 H14B 116.2 . .
C13 C14 C15 112.7(4) . .
H14A C14 H14B 84.0 . .
C15 C14 H14A 107.8 . .
C15 C14 H14B 113.8 . .
C14 C15 H15A 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C16 C15 C14 109.7(5) . .
C16 C15 H15A 109.7 . .
C16 C15 H15B 109.7 . .
C15 C16 H16A 109.2 . .
C15 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C17 C16 C15 112.1(4) . .
C17 C16 H16A 109.2 . .
C17 C16 H16B 109.2 . .
C16 C17 H17A 109.1 . .
C16 C17 H17B 109.1 . .
C16 C17 C18 112.4(4) . .
H17A C17 H17B 107.9 . .
C18 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
C13 C18 C17 111.6(4) . .
C13 C18 H18A 109.3 . .
C13 C18 H18B 109.3 . .
C17 C18 H18A 109.3 . .
C17 C18 H18B 109.3 . .
H18A C18 H18B 108.0 . .
N2 C31 H31 106.8 . .
N2 C31 C32 113.3(3) . .
N2 C31 C36 111.8(3) . .
C32 C31 H31 106.8 . .
C32 C31 C36 111.0(4) . .
C36 C31 H31 106.8 . .
C31 C32 H32A 108.9 . .
C31 C32 H32B 108.9 . .
C31 C32 C33 113.3(4) . .
H32A C32 H32B 107.7 . .
C33 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C32 C33 H33A 109.1 . .
C32 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
C34 C33 C32 112.5(4) . .
C34 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C33 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C35 C34 C33 112.1(5) . .
C35 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C34 C35 H35A 109.2 . .
C34 C35 H35B 109.2 . .
C34 C35 C36 112.1(4) . .
H35A C35 H35B 107.9 . .
C36 C35 H35A 109.2 . .
C36 C35 H35B 109.2 . .
C31 C36 C35 113.6(4) . .
C31 C36 H36A 108.8 . .
C31 C36 H36B 108.8 . .
C35 C36 H36A 108.8 . .
C35 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
O1 C43 H43A 110.5 . .
O1 C43 H43B 110.5 . .
O1 C43 C44 106.4(4) . .
H43A C43 H43B 108.6 . .
C44 C43 H43A 110.5 . .
C44 C43 H43B 110.5 . .
C43 C44 H44A 110.2 . .
C43 C44 H44B 110.2 . .
H44A C44 H44B 108.5 . .
C45 C44 C43 107.6(5) . .
C45 C44 H44A 110.2 . .
C45 C44 H44B 110.2 . .
C44 C45 H45A 110.1 . .
C44 C45 H45B 110.1 . .
C44 C45 C46 108.1(5) . .
H45A C45 H45B 108.4 . .
C46 C45 H45A 110.1 . .
C46 C45 H45B 110.1 . .
O1 C46 C45 107.3(5) . .
O1 C46 H46A 114.4 . .
O1 C46 H46B 110.3 . .
C45 C46 H46A 126.4 . .
C45 C46 H46B 108.6 . .
H46A C46 H46B 87.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Cl1 2.7431(9) 2_666
Gd1 Cl1 2.7713(9) .
Gd1 O1 2.462(2) .
Gd1 N1 2.196(2) .
Gd1 N2 2.195(2) .
Gd1 C7 3.009(3) .
Gd1 C13 2.982(4) .
Cl1 Gd1 2.7430(9) 2_666
O1 C43 1.441(5) .
O1 C46 1.423(5) .
N1 C1 1.468(4) .
N1 C7 1.466(4) .
N2 C13 1.465(4) .
N2 C31 1.466(4) .
C1 H1 1.0000 .
C1 C2 1.521(5) .
C1 C6 1.525(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.522(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.514(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.505(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.528(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 1.0000 .
C7 C8 1.536(5) .
C7 C12 1.530(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.525(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.506(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.505(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.531(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13 1.0000 .
C13 C14 1.458(6) .
C13 C18 1.526(5) .
C14 H14A 0.9589 .
C14 H14B 0.9622 .
C14 C15 1.563(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.503(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.433(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.535(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C31 H31 1.0000 .
C31 C32 1.499(5) .
C31 C36 1.501(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.534(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.478(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.469(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.520(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.460(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.406(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.451(7) .
C46 H46A 0.9343 .
C46 H46B 0.9399 .
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
Gd1 O1 C43 C44 169.4(4)
Gd1 O1 C46 C45 -172.7(4)
Gd1 N1 C1 C2 99.7(3)
Gd1 N1 C1 C6 -23.0(4)
Gd1 N1 C7 C8 -128.5(3)
Gd1 N1 C7 C12 102.7(3)
Gd1 N2 C13 C14 -113.6(4)
Gd1 N2 C13 C18 112.7(3)
Gd1 N2 C31 C32 -65.3(5)
Gd1 N2 C31 C36 61.0(4)
Gd1 C7 C8 C9 123.6(3)
Gd1 C7 C12 C11 -122.7(3)
Gd1 C13 C14 C15 121.4(4)
Gd1 C13 C18 C17 -122.9(4)
O1 C43 C44 C45 13.8(8)
N1 C1 C2 C3 180.0(3)
N1 C1 C6 C5 -177.2(3)
N1 C7 C8 C9 173.1(3)
N1 C7 C12 C11 -171.4(3)
N2 C13 C14 C15 172.8(4)
N2 C13 C18 C17 -173.8(4)
N2 C31 C32 C33 175.7(4)
N2 C31 C36 C35 -177.7(4)
C1 N1 C7 Gd1 -164.9(3)
C1 N1 C7 C8 66.6(4)
C1 N1 C7 C12 -62.1(4)
C1 C2 C3 C4 56.3(5)
C2 C1 C6 C5 56.6(4)
C2 C3 C4 C5 -54.4(5)
C3 C4 C5 C6 54.4(5)
C4 C5 C6 C1 -56.7(4)
C6 C1 C2 C3 -56.5(4)
C7 N1 C1 C2 -100.2(3)
C7 N1 C1 C6 137.2(3)
C7 C8 C9 C10 55.2(5)
C8 C7 C12 C11 56.5(4)
C8 C9 C10 C11 -54.5(6)
C9 C10 C11 C12 55.4(6)
C10 C11 C12 C7 -57.5(5)
C12 C7 C8 C9 -55.3(4)
C13 N2 C31 C32 107.7(4)
C13 N2 C31 C36 -125.9(3)
C13 C14 C15 C16 54.2(7)
C14 C13 C18 C17 50.6(6)
C14 C15 C16 C17 -56.3(8)
C15 C16 C17 C18 57.0(8)
C16 C17 C18 C13 -53.2(6)
C18 C13 C14 C15 -52.0(6)
C31 N2 C13 Gd1 -175.1(3)
C31 N2 C13 C14 71.3(4)
C31 N2 C13 C18 -62.4(4)
C31 C32 C33 C34 -51.3(7)
C32 C31 C36 C35 -50.1(5)
C32 C33 C34 C35 53.3(7)
C33 C34 C35 C36 -54.1(6)
C34 C35 C36 C31 53.3(6)
C36 C31 C32 C33 49.0(6)
C43 O1 C46 C45 18.0(7)
C43 C44 C45 C46 -2.8(10)
C44 C45 C46 O1 -9.4(9)
C46 O1 C43 C44 -19.6(6)
