#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:25:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179919 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/14/7021458.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_7021458
loop_
_publ_author_name
'Zou, Xiaoyan'
'Li, Mingjie'
'Yan, Pengfei'
'Zhang, Juwen'
'Hou, Guangfeng'
'Li, Guangming'
_publ_section_title
;
 Systematic study on the structures of salen type lanthanide complexes
 tuned by lanthanide contraction and corresponding luminescence.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9482
_journal_page_last               9489
_journal_paper_doi               10.1039/c3dt50534k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C68 H72 Gd2 N14 O26, 2(C H2 Cl2), 2(C H4 O)'
_chemical_formula_sum            'C72 H84 Cl4 Gd2 N14 O28'
_chemical_formula_weight         2049.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.970(14)
_cell_angle_beta                 106.730(14)
_cell_angle_gamma                92.560(12)
_cell_formula_units_Z            1
_cell_length_a                   10.948(4)
_cell_length_b                   10.978(3)
_cell_length_c                   18.649(8)
_cell_measurement_reflns_used    13611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.01
_cell_volume                     2141.7(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC 2002 CrystalStructure)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.7822
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+3.3613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                5826
_reflns_number_total             7318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50534k.txt
_cod_data_source_block           zxy-6
_cod_original_cell_volume        2141.7(13)
_cod_database_code               7021458
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5745(7) 0.5045(7) 0.4079(4) 0.0513(18) Uani 1 1 d . A 1
C2 C 0.6591(8) 0.4226(9) 0.4498(5) 0.067(2) Uani 1 1 d . A 1
H2 H 0.6675 0.3473 0.4278 0.080 Uiso 1 1 calc R A 1
C3 C 0.7290(9) 0.4517(12) 0.5221(6) 0.092(3) Uani 1 1 d . A 1
H3 H 0.7840 0.3958 0.5486 0.110 Uiso 1 1 calc R A 1
C4 C 0.7196(10) 0.5620(13) 0.5566(5) 0.092(4) Uani 1 1 d . A 1
H4 H 0.7676 0.5800 0.6061 0.110 Uiso 1 1 calc R A 1
C5 C 0.6416(10) 0.6436(11) 0.5193(6) 0.085(3) Uani 1 1 d . A 1
H5 H 0.6365 0.7179 0.5434 0.102 Uiso 1 1 calc R A 1
C6 C 0.5651(8) 0.6198(8) 0.4427(4) 0.059(2) Uani 1 1 d . A 1
N1 N 0.4056(7) 0.6921(6) 0.3378(4) 0.0625(18) Uani 1 1 d . A 1
H103 H 0.3995 0.6207 0.3162 0.075 Uiso 1 1 calc R A 1
C8 C 0.3258(9) 0.7849(8) 0.2956(6) 0.076(3) Uani 1 1 d . A 1
H8A H 0.3355 0.7854 0.2455 0.092 Uiso 1 1 calc R A 1
H8B H 0.3554 0.8647 0.3199 0.092 Uiso 1 1 calc R A 1
C9 C 0.1875(9) 0.7628(9) 0.2899(5) 0.080(3) Uani 1 1 d . A 1
H9A H 0.1768 0.7651 0.3398 0.096 Uiso 1 1 calc R A 1
H9B H 0.1578 0.6824 0.2667 0.096 Uiso 1 1 calc R A 1
C10 C 0.1078(10) 0.8585(9) 0.2440(6) 0.086(3) Uani 1 1 d . A 1
H10A H 0.0216 0.8509 0.2484 0.103 Uiso 1 1 calc R A 1
H10B H 0.1440 0.9392 0.2637 0.103 Uiso 1 1 calc R A 1
N2 N 0.1033(7) 0.8451(7) 0.1664(5) 0.076(2) Uani 1 1 d D A 1
H104 H 0.0704 0.7786 0.1412 0.092 Uiso 1 1 calc RD A 1
C12 C 0.1420(8) 0.9230(8) 0.0564(5) 0.069(2) Uani 1 1 d . A 1
C13 C 0.2027(9) 1.0141(10) 0.0260(7) 0.091(3) Uani 1 1 d . A 1
H13 H 0.2483 1.0792 0.0568 0.110 Uiso 1 1 calc R A 1
C14 C 0.1955(12) 1.0084(13) -0.0502(8) 0.108(4) Uani 1 1 d . A 1
H14 H 0.2337 1.0700 -0.0708 0.129 Uiso 1 1 calc R A 1
C15 C 0.1300(12) 0.9088(13) -0.0940(7) 0.103(4) Uani 1 1 d . A 1
H15 H 0.1252 0.9032 -0.1446 0.123 Uiso 1 1 calc R A 1
C16 C 0.0736(12) 0.8211(10) -0.0655(7) 0.096(3) Uani 1 1 d . A 1
H16 H 0.0288 0.7565 -0.0972 0.115 Uiso 1 1 calc R A 1
C17 C 0.0790(10) 0.8221(9) 0.0098(6) 0.078(3) Uani 1 1 d . A 1
C18 C 0.5412(6) 0.6644(5) 0.1906(4) 0.0368(14) Uani 1 1 d . B 1
C19 C 0.6324(7) 0.7125(6) 0.2547(4) 0.0471(16) Uani 1 1 d . B 1
H19 H 0.6697 0.6610 0.2925 0.057 Uiso 1 1 calc R B 1
C20 C 0.6688(9) 0.8352(7) 0.2634(5) 0.072(2) Uani 1 1 d . B 1
H20 H 0.7295 0.8658 0.3069 0.086 Uiso 1 1 calc R B 1
C21 C 0.6143(10) 0.9140(7) 0.2065(6) 0.079(3) Uani 1 1 d . B 1
H21 H 0.6399 0.9966 0.2124 0.095 Uiso 1 1 calc R B 1
C22 C 0.5248(8) 0.8709(6) 0.1430(5) 0.063(2) Uani 1 1 d . B 1
H22 H 0.4889 0.9237 0.1058 0.075 Uiso 1 1 calc R B 1
C23 C 0.4860(6) 0.7450(5) 0.1336(4) 0.0405(15) Uani 1 1 d . B 1
N3 N 0.3486(5) 0.5943(5) 0.0489(3) 0.0423(13) Uani 1 1 d D B 1
H101 H 0.3789 0.5407 0.0808 0.051 Uiso 1 1 calc RD B 1
C25 C 0.2505(7) 0.5515(6) -0.0203(4) 0.0477(16) Uani 1 1 d . B 1
H25A H 0.2361 0.6159 -0.0556 0.057 Uiso 1 1 calc R B 1
H25B H 0.1708 0.5319 -0.0091 0.057 Uiso 1 1 calc R B 1
C26 C 0.2918(7) 0.4392(6) -0.0551(4) 0.0465(16) Uani 1 1 d . B 1
H26A H 0.2993 0.3728 -0.0214 0.056 Uiso 1 1 calc R B 1
H26B H 0.3750 0.4570 -0.0623 0.056 Uiso 1 1 calc R B 1
C27 C 0.1959(7) 0.4005(6) -0.1302(4) 0.0494(17) Uani 1 1 d . B 1
H27A H 0.2191 0.3239 -0.1487 0.059 Uiso 1 1 calc R B 1
H27B H 0.1116 0.3879 -0.1237 0.059 Uiso 1 1 calc R B 1
N4 N 0.1931(5) 0.4934(5) -0.1848(3) 0.0441(13) Uani 1 1 d D B 1
H102 H 0.2606 0.5058 -0.1990 0.053 Uiso 1 1 calc RD B 1
C29 C 0.0935(6) 0.6574(6) -0.2608(4) 0.0432(15) Uani 1 1 d . B 1
C30 C -0.0190(7) 0.7199(7) -0.2825(4) 0.0533(18) Uani 1 1 d . B 1
H30 H -0.0892 0.6938 -0.2673 0.064 Uiso 1 1 calc R B 1
C31 C -0.0267(7) 0.8185(7) -0.3254(5) 0.062(2) Uani 1 1 d . B 1
H31 H -0.1025 0.8581 -0.3412 0.075 Uiso 1 1 calc R B 1
C32 C 0.0809(8) 0.8595(7) -0.3456(5) 0.063(2) Uani 1 1 d . B 1
H32 H 0.0759 0.9278 -0.3743 0.075 Uiso 1 1 calc R B 1
C33 C 0.1931(7) 0.8024(7) -0.3246(5) 0.0550(18) Uani 1 1 d . B 1
H33 H 0.2631 0.8327 -0.3387 0.066 Uiso 1 1 calc R B 1
C34 C 0.2039(6) 0.6974(6) -0.2815(4) 0.0419(15) Uani 1 1 d . B 1
Gd1 Gd 0.47463(3) 0.36424(3) 0.230482(19) 0.03404(11) Uani 1 1 d . . 1
C7 C 0.4842(9) 0.7084(8) 0.4046(5) 0.068(2) Uani 1 1 d . A 1
H7 H 0.4876 0.7840 0.4294 0.081 Uiso 1 1 calc R A 1
C11 C 0.1470(8) 0.9296(9) 0.1344(6) 0.073(2) Uani 1 1 d . A 1
H11 H 0.1845 0.9998 0.1630 0.087 Uiso 1 1 calc R A 1
C24 C 0.3930(7) 0.7050(6) 0.0655(4) 0.0447(16) Uani 1 1 d . B 1
H24 H 0.3623 0.7632 0.0307 0.054 Uiso 1 1 calc R B 1
C28 C 0.0977(6) 0.5579(6) -0.2133(4) 0.0423(15) Uani 1 1 d . B 1
H28 H 0.0227 0.5373 -0.2015 0.051 Uiso 1 1 calc R B 1
N5 N 0.2151(5) 0.4453(5) 0.1573(4) 0.0464(14) Uani 1 1 d . C 1
N6 N 0.5051(6) 0.2128(5) 0.1052(4) 0.0537(15) Uani 1 1 d . D 1
N7 N 0.3908(7) 0.1681(5) 0.3122(4) 0.0565(16) Uani 1 1 d . E 1
O1 O 0.5063(5) 0.4780(4) 0.3396(3) 0.0507(12) Uani 1 1 d . A 1
O2 O 0.0272(8) 0.7299(6) 0.0353(4) 0.107(2) Uani 1 1 d . A 1
O3 O 0.5074(5) 0.5470(4) 0.1808(3) 0.0492(11) Uani 1 1 d . B 1
O4 O 0.3085(4) 0.6395(4) -0.2614(3) 0.0488(11) Uani 1 1 d . . 1
O5 O 0.2690(5) 0.4741(5) 0.2254(3) 0.0563(13) Uani 1 1 d . C 1
O6 O 0.1114(5) 0.4810(6) 0.1239(3) 0.0730(16) Uani 1 1 d . C 1
O7 O 0.2748(4) 0.3749(4) 0.1249(3) 0.0484(11) Uani 1 1 d . C 1
O8 O 0.5233(5) 0.3271(4) 0.1054(3) 0.0503(12) Uani 1 1 d . D 1
O9 O 0.5164(8) 0.1454(5) 0.0544(4) 0.106(3) Uani 1 1 d . D 1
O10 O 0.4725(5) 0.1709(4) 0.1600(3) 0.0598(14) Uani 1 1 d . D 1
O11 O 0.3125(5) 0.2251(5) 0.2634(3) 0.0639(14) Uani 1 1 d . E 1
O12 O 0.3549(7) 0.0895(5) 0.3493(4) 0.088(2) Uani 1 1 d . E 1
O13 O 0.5070(5) 0.1967(5) 0.3233(3) 0.0596(13) Uani 1 1 d . E 1
C35 C 0.0524(13) 0.3163(10) 0.5332(7) 0.112(4) Uani 1 1 d U F 1
H35A H -0.0187 0.3353 0.4910 0.134 Uiso 1 1 calc R F 1
H35B H 0.1290 0.3209 0.5169 0.134 Uiso 1 1 calc R F 1
Cl1 Cl 0.0686(3) 0.4243(3) 0.60413(19) 0.1126(10) Uani 1 1 d U F 1
Cl2 Cl 0.0279(5) 0.1723(4) 0.5563(3) 0.1766(19) Uani 1 1 d U F 1
O14 O 0.6881(17) 0.0580(16) 0.4987(11) 0.291(9) Uiso 1 1 d D G 1
H114 H 0.6458 0.1222 0.4947 0.436 Uiso 1 1 d RD G 1
C36 C 0.635(2) -0.019(2) 0.4299(14) 0.293(14) Uiso 1 1 d D G 1
H36A H 0.5437 -0.0229 0.4171 0.440 Uiso 1 1 calc R G 1
H36B H 0.6657 -0.0992 0.4377 0.440 Uiso 1 1 calc R G 1
H36C H 0.6618 0.0161 0.3899 0.440 Uiso 1 1 calc R G 1
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
O1 C1 C2 122.1(7) . .
O1 C1 C6 119.7(7) . .
C2 C1 C6 118.1(7) . .
C3 C2 C1 121.2(10) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 121.2(11) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 120.1(10) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 121.9(10) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C7 C6 C1 122.1(7) . .
C7 C6 C5 120.6(8) . .
C1 C6 C5 117.4(9) . .
C7 N1 C8 125.8(7) . .
C7 N1 H103 117.1 . .
C8 N1 H103 117.1 . .
N1 C8 C9 112.6(8) . .
N1 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
N1 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C8 C9 C10 111.0(8) . .
C8 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N2 C10 C9 111.4(7) . .
N2 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
N2 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C11 N2 C10 121.2(8) . .
C11 N2 H104 119.4 . .
C10 N2 H104 119.4 . .
C13 C12 C17 118.8(10) . .
C13 C12 C11 121.0(9) . .
C17 C12 C11 120.2(9) . .
C14 C13 C12 120.7(11) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C15 C14 C13 118.1(12) . .
C15 C14 H14 120.9 . .
C13 C14 H14 120.9 . .
C16 C15 C14 121.6(12) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 122.4(12) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
O2 C17 C16 119.6(10) . .
O2 C17 C12 122.1(9) . .
C16 C17 C12 118.2(10) . .
O3 C18 C19 121.9(6) . .
O3 C18 C23 119.8(6) . .
C19 C18 C23 118.3(6) . .
C20 C19 C18 121.2(8) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 120.1(8) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.6(7) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 119.8(8) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C18 120.0(7) . .
C22 C23 C24 117.2(7) . .
C18 C23 C24 122.8(6) . .
C24 N3 C25 125.4(6) . .
C24 N3 H101 117.3 . .
C25 N3 H101 117.3 . .
N3 C25 C26 110.5(6) . .
N3 C25 H25A 109.5 . .
C26 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C25 C26 C27 111.0(6) . .
C25 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
C25 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
N4 C27 C26 110.7(5) . .
N4 C27 H27A 109.5 . .
C26 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C28 N4 C27 125.0(6) . .
C28 N4 H102 117.5 . .
C27 N4 H102 117.5 . .
C30 C29 C28 118.3(6) . .
C30 C29 C34 120.9(7) . .
C28 C29 C34 120.7(6) . .
C31 C30 C29 120.7(7) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 119.1(7) . .
C30 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C33 C32 C31 122.0(8) . .
C33 C32 H32 119.0 . .
C31 C32 H32 119.0 . .
C32 C33 C34 120.6(7) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
O4 C34 C33 122.4(6) . .
O4 C34 C29 121.0(6) . .
C33 C34 C29 116.6(6) . .
O4 Gd1 O1 86.23(17) 2_665 .
O4 Gd1 O3 83.89(17) 2_665 .
O1 Gd1 O3 84.78(17) . .
O4 Gd1 O10 85.45(18) 2_665 .
O1 Gd1 O10 152.21(18) . .
O3 Gd1 O10 120.53(16) . .
O4 Gd1 O7 144.74(16) 2_665 .
O1 Gd1 O7 121.12(16) . .
O3 Gd1 O7 77.64(16) . .
O10 Gd1 O7 78.67(18) . .
O4 Gd1 O11 130.70(18) 2_665 .
O1 Gd1 O11 90.93(18) . .
O3 Gd1 O11 144.86(18) . .
O10 Gd1 O11 74.81(17) . .
O7 Gd1 O11 74.93(18) . .
O4 Gd1 O13 80.95(17) 2_665 .
O1 Gd1 O13 79.75(17) . .
O3 Gd1 O13 158.95(17) . .
O10 Gd1 O13 72.77(17) . .
O7 Gd1 O13 122.71(16) . .
O11 Gd1 O13 50.27(18) . .
O4 Gd1 O8 75.18(17) 2_665 .
O1 Gd1 O8 149.74(16) . .
O3 Gd1 O8 69.88(15) . .
O10 Gd1 O8 50.85(14) . .
O7 Gd1 O8 70.35(16) . .
O11 Gd1 O8 119.31(17) . .
O13 Gd1 O8 119.48(15) . .
O4 Gd1 O5 151.49(17) 2_665 .
O1 Gd1 O5 71.29(17) . .
O3 Gd1 O5 76.96(17) . .
O10 Gd1 O5 122.48(18) . .
O7 Gd1 O5 50.14(15) . .
O11 Gd1 O5 68.68(17) . .
O13 Gd1 O5 110.89(17) . .
O8 Gd1 O5 116.43(17) . .
O4 Gd1 N6 79.09(17) 2_665 .
O1 Gd1 N6 165.22(18) . .
O3 Gd1 N6 95.27(16) . .
O10 Gd1 N6 25.38(15) . .
O7 Gd1 N6 73.09(17) . .
O11 Gd1 N6 97.31(17) . .
O13 Gd1 N6 96.10(17) . .
O8 Gd1 N6 25.47(15) . .
O5 Gd1 N6 123.17(17) . .
O4 Gd1 N7 105.84(19) 2_665 .
O1 Gd1 N7 84.44(17) . .
O3 Gd1 N7 164.94(16) . .
O10 Gd1 N7 72.47(16) . .
O7 Gd1 N7 99.11(18) . .
O11 Gd1 N7 25.22(18) . .
O13 Gd1 N7 25.06(17) . .
O8 Gd1 N7 123.26(15) . .
O5 Gd1 N7 89.62(18) . .
N6 Gd1 N7 97.83(16) . .
O4 Gd1 N5 158.33(16) 2_665 .
O1 Gd1 N5 96.02(17) . .
O3 Gd1 N5 74.89(16) . .
O10 Gd1 N5 101.41(18) . .
O7 Gd1 N5 25.18(14) . .
O11 Gd1 N5 70.91(17) . .
O13 Gd1 N5 120.69(16) . .
O8 Gd1 N5 93.12(16) . .
O5 Gd1 N5 25.01(14) . .
N6 Gd1 N5 98.26(18) . .
N7 Gd1 N5 95.83(18) . .
N1 C7 C6 124.9(7) . .
N1 C7 H7 117.5 . .
C6 C7 H7 117.5 . .
N2 C11 C12 123.8(9) . .
N2 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
N3 C24 C23 124.5(7) . .
N3 C24 H24 117.8 . .
C23 C24 H24 117.8 . .
N4 C28 C29 127.5(6) . .
N4 C28 H28 116.2 . .
C29 C28 H28 116.2 . .
O6 N5 O5 122.4(6) . .
O6 N5 O7 121.4(6) . .
O5 N5 O7 116.2(6) . .
O6 N5 Gd1 176.1(5) . .
O5 N5 Gd1 60.0(3) . .
O7 N5 Gd1 56.3(3) . .
O9 N6 O8 121.9(6) . .
O9 N6 O10 121.3(6) . .
O8 N6 O10 116.8(5) . .
O9 N6 Gd1 177.3(5) . .
O8 N6 Gd1 60.9(3) . .
O10 N6 Gd1 56.0(3) . .
O12 N7 O13 121.1(8) . .
O12 N7 O11 121.9(7) . .
O13 N7 O11 116.9(6) . .
O12 N7 Gd1 176.9(5) . .
O13 N7 Gd1 59.0(3) . .
O11 N7 Gd1 58.0(3) . .
C1 O1 Gd1 149.0(5) . .
C18 O3 Gd1 149.5(4) . .
C34 O4 Gd1 151.2(4) . 2_665
N5 O5 Gd1 95.0(4) . .
N5 O7 Gd1 98.5(4) . .
N6 O8 Gd1 93.7(4) . .
N6 O10 Gd1 98.6(3) . .
N7 O11 Gd1 96.8(4) . .
N7 O13 Gd1 96.0(4) . .
Cl2 C35 Cl1 114.4(7) . .
Cl2 C35 H35A 108.7 . .
Cl1 C35 H35A 108.7 . .
Cl2 C35 H35B 108.7 . .
Cl1 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
C36 O14 H114 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.293(8) .
C1 C2 1.408(11) .
C1 C6 1.424(10) .
C2 C3 1.364(13) .
C2 H2 0.9300 .
C3 C4 1.374(15) .
C3 H3 0.9300 .
C4 C5 1.336(16) .
C4 H4 0.9300 .
C5 C6 1.440(13) .
C5 H5 0.9300 .
C6 C7 1.413(13) .
N1 C7 1.296(11) .
N1 C8 1.469(11) .
N1 H103 0.8600 .
C8 C9 1.496(12) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.521(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.436(12) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
N2 C11 1.268(12) .
N2 H104 0.8600 .
C12 C13 1.400(14) .
C12 C17 1.406(12) .
C12 C11 1.439(13) .
C13 C14 1.400(16) .
C13 H13 0.9300 .
C14 C15 1.381(16) .
C14 H14 0.9300 .
C15 C16 1.327(16) .
C15 H15 0.9300 .
C16 C17 1.388(15) .
C16 H16 0.9300 .
C17 O2 1.308(12) .
C18 O3 1.317(7) .
C18 C19 1.389(9) .
C18 C23 1.421(9) .
C19 C20 1.378(10) .
C19 H19 0.9300 .
C20 C21 1.406(13) .
C20 H20 0.9300 .
C21 C22 1.355(12) .
C21 H21 0.9300 .
C22 C23 1.417(9) .
C22 H22 0.9300 .
C23 C24 1.421(9) .
N3 C24 1.283(8) .
N3 C25 1.467(8) .
N3 H101 0.8600 .
C25 C26 1.520(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.522(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 N4 1.461(9) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
N4 C28 1.283(9) .
N4 H102 0.8600 .
C29 C30 1.399(10) .
C29 C28 1.424(10) .
C29 C34 1.428(9) .
C30 C31 1.360(11) .
C30 H30 0.9300 .
C31 C32 1.397(11) .
C31 H31 0.9300 .
C32 C33 1.365(10) .
C32 H32 0.9300 .
C33 C34 1.418(10) .
C33 H33 0.9300 .
C34 O4 1.300(8) .
Gd1 O4 2.279(4) 2_665
Gd1 O1 2.281(4) .
Gd1 O3 2.295(4) .
Gd1 O10 2.454(4) .
Gd1 O7 2.497(5) .
Gd1 O11 2.512(5) .
Gd1 O13 2.535(5) .
Gd1 O8 2.562(4) .
Gd1 O5 2.580(5) .
Gd1 N6 2.927(6) .
Gd1 N7 2.943(6) .
Gd1 N5 2.967(6) .
C7 H7 0.9300 .
C11 H11 0.9300 .
C24 H24 0.9300 .
C28 H28 0.9300 .
N5 O6 1.217(8) .
N5 O5 1.259(7) .
N5 O7 1.276(7) .
N6 O9 1.220(7) .
N6 O8 1.261(7) .
N6 O10 1.269(7) .
N7 O12 1.242(8) .
N7 O13 1.253(8) .
N7 O11 1.263(9) .
O4 Gd1 2.279(4) 2_665
C35 Cl2 1.682(12) .
C35 Cl1 1.711(11) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
O14 C36 1.463(9) .
O14 H114 0.8535 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H103 O1 0.86 1.98 2.638(8) 132.3 .
N1 H103 O5 0.86 2.39 3.145(8) 146.6 .
N2 H104 O2 0.86 1.94 2.605(10) 132.9 .
N3 H101 O3 0.86 1.98 2.656(7) 134.2 .
N3 H101 O7 0.86 2.40 3.031(7) 131.0 .
N4 H102 O4 0.86 2.05 2.688(7) 130.8 .
N4 H102 O3 0.86 2.56 3.308(7) 146.0 2_665
