#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:55:59 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704032.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_7704032
loop_
_publ_author_name
'De Bellis, Jacopo'
'Bellucci, Luca'
'Bottaro, Gregorio'
'Labella, Luca'
'Marchetti, Fabio'
'Samaritani, Simona'
'Belli Dell'Amico, Daniela'
'Armelao, Lidia'
_publ_section_title
;
 Single-crystal-to-single-crystal post-synthetic modifications of
 three-dimensional LOFs (Ln = Gd, Eu): a way to modulate their
 luminescence and thermometric properties.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6030
_journal_page_last               6042
_journal_paper_doi               10.1039/d0dt00449a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C33 H26 Gd2 N6 O19, 3(C3 H4 N2), C H Cl3'
_chemical_formula_sum            'C43 H39 Cl3 Gd2 N12 O19'
_chemical_formula_weight         1448.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.1970(10)
_cell_angle_beta                 91.8830(10)
_cell_angle_gamma                113.8510(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2260(5)
_cell_length_b                   14.8722(6)
_cell_length_c                   16.0462(6)
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.93
_cell_measurement_theta_min      3.00
_cell_volume                     2659.41(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            147951
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.004
_diffrn_reflns_theta_min         2.288
_exptl_absorpt_coefficient_mu    2.708
_exptl_absorpt_correction_T_max  0.8567
_exptl_absorpt_correction_T_min  0.2064
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS-2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.144
_refine_diff_density_max         2.654
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         15460
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+9.1357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12357
_reflns_number_total             15460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00449a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704030--7704032.cif.
;
_cod_database_code               7704032
_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.
;
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.68777(2) 0.55262(2) -0.00098(2) 0.01504(4) Uani 1 1 d . . . . .
Gd2 Gd 0.31627(2) -0.04443(2) 0.49722(2) 0.01547(4) Uani 1 1 d . . . . .
C1 C 0.5635(3) 0.1418(2) -0.3817(2) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.5331(3) 0.1915(3) -0.3084(2) 0.0261(7) Uani 1 1 d . . . . .
C3 C 0.6242(3) 0.2618(3) -0.2541(3) 0.0368(9) Uani 1 1 d . . . . .
C4 C 0.5934(3) 0.3101(3) -0.1887(3) 0.0359(9) Uani 1 1 d . . . . .
H4 H 0.6536 0.3568 -0.1531 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4740(3) 0.2899(3) -0.1752(2) 0.0263(7) Uani 1 1 d . . . . .
C6 C 0.3832(3) 0.2177(3) -0.2280(2) 0.0294(7) Uani 1 1 d . . . . .
C7 C 0.4141(3) 0.1698(3) -0.2935(2) 0.0286(7) Uani 1 1 d . . . . .
H7 H 0.3539 0.1221 -0.3284 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4460(3) 0.3472(2) -0.1060(2) 0.0231(6) Uani 1 1 d . . . . .
C9 C 0.8724(5) 0.4318(4) -0.0537(4) 0.0522(12) Uani 1 1 d . . . . .
H9 H 0.8961 0.4701 -0.0991 0.063 Uiso 1 1 calc R U . . .
C10 C 0.8620(6) 0.3260(5) 0.0341(5) 0.082(2) Uani 1 1 d . . . . .
H10 H 0.8729 0.2770 0.0622 0.098 Uiso 1 1 calc R U . . .
C11 C 0.7835(6) 0.3671(5) 0.0508(4) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.7333 0.3520 0.0950 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5078(3) 0.3879(2) 0.1258(2) 0.0220(6) Uani 1 1 d . . . . .
C13 C 0.5075(3) 0.3173(2) 0.1893(2) 0.0232(6) Uani 1 1 d . . . . .
C14 C 0.4044(3) 0.2313(3) 0.1995(2) 0.0290(7) Uani 1 1 d . . . . .
C15 C 0.4079(3) 0.1689(3) 0.2596(2) 0.0289(7) Uani 1 1 d . . . . .
H15 H 0.3396 0.1124 0.2666 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5113(3) 0.1887(2) 0.3098(2) 0.0239(6) Uani 1 1 d . . . . .
C17 C 0.6148(3) 0.2742(3) 0.2993(2) 0.0297(8) Uani 1 1 d . . . . .
C18 C 0.6108(3) 0.3373(3) 0.2398(2) 0.0301(8) Uani 1 1 d . . . . .
H18 H 0.6788 0.3943 0.2335 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5083(3) 0.1188(2) 0.3742(2) 0.0222(6) Uani 1 1 d . . . . .
C20 C 0.3312(6) 0.1946(4) 0.4869(4) 0.0571(14) Uani 1 1 d . . . . .
H20 H 0.4099 0.2143 0.4718 0.069 Uiso 1 1 calc R U . . .
C21 C 0.1594(7) 0.1973(5) 0.5121(4) 0.0720(19) Uani 1 1 d . . . . .
H21 H 0.0968 0.2172 0.5172 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1587(5) 0.1089(4) 0.5280(4) 0.0549(13) Uani 1 1 d . . . . .
H22 H 0.0944 0.0574 0.5480 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1092(5) -0.0186(4) 0.3497(3) 0.0489(11) Uani 1 1 d . . . . .
H23 H 0.1468 0.0499 0.3556 0.059 Uiso 1 1 calc R U . . .
C24 C -0.0135(5) -0.1675(4) 0.3067(3) 0.0541(13) Uani 1 1 d . . . . .
H24 H -0.0763 -0.2210 0.2790 0.065 Uiso 1 1 calc R U . . .
C25 C 0.0673(5) -0.1712(4) 0.3625(3) 0.0507(12) Uani 1 1 d . . . . .
H25 H 0.0701 -0.2294 0.3786 0.061 Uiso 1 1 calc R U . . .
C26 C 0.1387(3) -0.1518(3) 0.6082(2) 0.0301(8) Uani 1 1 d . . . . .
C27 C 0.0609(3) -0.2059(3) 0.6749(2) 0.0294(7) Uani 1 1 d . . . . .
C28 C -0.0079(4) -0.3075(3) 0.6637(2) 0.0341(8) Uani 1 1 d . . . . .
C29 C -0.0783(4) -0.3565(3) 0.7276(2) 0.0351(9) Uani 1 1 d . . . . .
H29 H -0.1240 -0.4241 0.7205 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0799(3) -0.3037(3) 0.8020(2) 0.0287(7) Uani 1 1 d . . . . .
C31 C -0.0092(4) -0.2028(3) 0.8136(2) 0.0349(9) Uani 1 1 d . . . . .
C32 C 0.0600(4) -0.1533(3) 0.7498(3) 0.0365(9) Uani 1 1 d . . . . .
H32 H 0.1054 -0.0856 0.7569 0.044 Uiso 1 1 calc R U . . .
C33 C -0.1569(3) -0.3560(3) 0.8694(2) 0.0285(7) Uani 1 1 d . . . . .
N1 N 0.7879(3) 0.4327(3) -0.0050(2) 0.0371(8) Uani 1 1 d . . . . .
N2 N 0.9201(5) 0.3701(4) -0.0307(4) 0.0667(14) Uani 1 1 d . . . . .
H2 H 0.9776 0.3607 -0.0535 0.080 Uiso 1 1 calc R U . . .
N3 N 0.2659(3) 0.1058(2) 0.5107(2) 0.0348(7) Uani 1 1 d . . . . .
N4 N 0.2725(6) 0.2519(4) 0.4869(4) 0.0764(17) Uani 1 1 d . . . . .
H4A H 0.2996 0.3119 0.4736 0.092 Uiso 1 1 calc R U . . .
N5 N 0.1434(3) -0.0816(3) 0.3926(2) 0.0360(7) Uani 1 1 d . . . . .
N6 N 0.0130(5) -0.0715(5) 0.2979(3) 0.0764(16) Uani 1 1 d . . . . .
H6 H -0.0246 -0.0483 0.2651 0.092 Uiso 1 1 calc R U . . .
O1 O 0.6734(2) 0.1668(2) -0.39563(17) 0.0315(6) Uani 1 1 d . . . . .
O2 O 0.4825(2) 0.07702(18) -0.42874(15) 0.0264(5) Uani 1 1 d . . . . .
O3 O 0.7426(3) 0.2868(4) -0.2633(3) 0.0724(14) Uani 1 1 d . . . . .
H3 H 0.7508 0.2532 -0.3029 0.109 Uiso 1 1 calc R U . . .
O4 O 0.2649(3) 0.1927(3) -0.2170(2) 0.0523(10) Uani 1 1 d . . . . .
H4B H 0.2578 0.2267 -0.1773 0.078 Uiso 1 1 calc R U . . .
O5 O 0.5285(2) 0.41935(18) -0.06740(16) 0.0293(5) Uani 1 1 d . . . . .
O6 O 0.3372(2) 0.3223(2) -0.09031(17) 0.0311(6) Uani 1 1 d . . . . .
O7 O 0.8586(2) 0.6253(2) 0.09961(17) 0.0327(6) Uani 1 1 d G . . . .
H7A H 0.9135 0.6902 0.1047 0.049 Uiso 1 1 d G U . . .
H7B H 0.8527 0.6036 0.1536 0.049 Uiso 1 1 d G U . . .
O8 O 0.6054(2) 0.45682(18) 0.11218(15) 0.0252(5) Uani 1 1 d . . . . .
O9 O 0.4074(2) 0.37331(19) 0.09019(16) 0.0292(5) Uani 1 1 d . . . . .
O10 O 0.2995(3) 0.2055(2) 0.1530(2) 0.0492(9) Uani 1 1 d . . . . .
H10A H 0.3094 0.2434 0.1159 0.074 Uiso 1 1 calc R U . . .
O11 O 0.7187(3) 0.2988(2) 0.3457(2) 0.0542(10) Uani 1 1 d . . . . .
H11A H 0.7106 0.2566 0.3786 0.081 Uiso 1 1 calc R U . . .
O12 O 0.4094(2) 0.05276(18) 0.38789(15) 0.0256(5) Uani 1 1 d . . . . .
O13 O 0.6072(2) 0.13311(19) 0.41283(16) 0.0300(6) Uani 1 1 d . . . . .
O14 O 0.1994(3) -0.0603(2) 0.61932(19) 0.0409(7) Uani 1 1 d . . . . .
O15 O 0.1447(2) -0.1994(2) 0.54149(17) 0.0343(6) Uani 1 1 d . . . . .
O16 O -0.0114(4) -0.3607(3) 0.5923(3) 0.0732(13) Uani 1 1 d . . . . .
H16 H 0.0330 -0.3247 0.5596 0.110 Uiso 1 1 calc R U . . .
O17 O 0.0025(4) -0.1488(3) 0.8884(3) 0.0695(12) Uani 1 1 d . . . . .
H17 H -0.0416 -0.1842 0.9216 0.104 Uiso 1 1 calc R U . . .
O18 O -0.2281(3) -0.4454(2) 0.85723(18) 0.0384(7) Uani 1 1 d . . . . .
O19 O -0.1510(2) -0.3088(2) 0.93942(16) 0.0340(6) Uani 1 1 d . . . . .
N7 N 0.3684(8) 0.4349(5) 0.4176(5) 0.112(3) Uani 1 1 d D . . . .
C34 C 0.3643(10) 0.4172(7) 0.3376(6) 0.119(3) Uani 1 1 d D . . . .
H34 H 0.3349 0.3549 0.3094 0.143 Uiso 1 1 calc R U . . .
N8 N 0.4095(12) 0.5030(8) 0.3014(6) 0.187(5) Uani 1 1 d D . . . .
H8 H 0.4162 0.5101 0.2488 0.225 Uiso 1 1 calc R U . . .
C35 C 0.4414(15) 0.5738(6) 0.3614(7) 0.199(9) Uani 1 1 d D . . . .
H35 H 0.4793 0.6410 0.3549 0.239 Uiso 1 1 calc R U . . .
C36 C 0.4095(13) 0.5318(6) 0.4345(6) 0.174(7) Uani 1 1 d D . . . .
H36 H 0.4152 0.5646 0.4867 0.209 Uiso 1 1 calc R U . . .
N9 N 1.0010(5) 0.8212(3) 0.1031(3) 0.0685(14) Uani 1 1 d D . . . .
C37 C 0.9837(8) 0.9005(6) 0.0883(4) 0.097(3) Uani 1 1 d D . . . .
H37 H 0.9104 0.9001 0.0703 0.116 Uiso 1 1 calc R U . . .
N10 N 1.0847(11) 0.9818(5) 0.1022(5) 0.142(4) Uani 1 1 d D . . . .
H10B H 1.0937 1.0418 0.0979 0.170 Uiso 1 1 calc R U . . .
C38 C 1.1685(8) 0.9504(7) 0.1243(6) 0.115(4) Uani 1 1 d D . . . .
H38 H 1.2491 0.9904 0.1371 0.138 Uiso 1 1 calc R U . . .
C39 C 1.1190(7) 0.8538(6) 0.1251(5) 0.097(3) Uani 1 1 d D . . . .
H39 H 1.1588 0.8143 0.1385 0.116 Uiso 1 1 calc R U . . .
N11 N 0.8606(6) 0.5909(5) 0.2644(4) 0.0854(18) Uani 1 1 d D . . . .
C40 C 0.9358(9) 0.5538(8) 0.2879(7) 0.126(4) Uiso 1 1 d D . . . .
H40 H 0.9921 0.5453 0.2545 0.151 Uiso 1 1 calc R U . . .
N12 N 0.9202(10) 0.5298(8) 0.3670(7) 0.159(4) Uiso 1 1 d D . . . .
H12A H 0.9615 0.5067 0.3964 0.191 Uiso 1 1 calc R U . . .
C41 C 0.8313(10) 0.5478(8) 0.3903(6) 0.120(3) Uiso 1 1 d D . . . .
H41 H 0.7975 0.5341 0.4416 0.144 Uiso 1 1 calc R U . . .
C42 C 0.7932(10) 0.5904(8) 0.3283(7) 0.130(4) Uiso 1 1 d D . . . .
H42 H 0.7334 0.6139 0.3305 0.156 Uiso 1 1 calc R U . . .
C43A C 0.4058(8) 0.0230(7) -0.1293(4) 0.227(10) Uiso 0.624(5) 1 d G U P A 1
H43A H 0.3822 0.0446 -0.1809 0.341 Uiso 0.624(5) 1 d G U P A 1
Cl1A Cl 0.3441(11) -0.1060(7) -0.1363(7) 0.350(4) Uiso 0.624(5) 1 d G U P A 1
Cl2A Cl 0.3507(11) 0.0685(9) -0.0451(7) 0.350(4) Uiso 0.624(5) 1 d G U P A 1
Cl3A Cl 0.5623(8) 0.0702(8) -0.1196(7) 0.350(4) Uiso 0.624(5) 1 d G U P A 1
C43B C 0.4278(8) 0.0635(6) -0.1062(5) 0.227(10) Uiso 0.376(5) 1 d G U P A 2
H43B H 0.4147 0.1087 -0.1436 0.341 Uiso 0.376(5) 1 d G U P A 2
Cl1B Cl 0.2881(7) -0.0217(9) -0.0798(7) 0.350(4) Uiso 0.376(5) 1 d G U P A 2
Cl2B Cl 0.5123(12) 0.1327(8) -0.0168(7) 0.350(4) Uiso 0.376(5) 1 d G U P A 2
Cl3B Cl 0.5051(10) 0.0035(9) -0.1591(6) 0.350(4) Uiso 0.376(5) 1 d G U P A 2
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'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 -2.00 0.0880
-1.00 0.00 0.00 0.0150
1.00 0.00 0.00 0.0770
0.00 -1.00 -1.00 0.0650
0.00 1.00 1.00 0.0990
0.00 -1.00 1.00 0.0410
-2.00 1.00 -1.00 0.0140
1.00 -2.00 2.00 0.0660
-1.00 2.00 -2.00 0.0720
1.00 2.00 0.00 0.1000
2.00 1.00 2.00 0.0910
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
O5 Gd1 O8 78.23(9) . . ?
O5 Gd1 O9 76.23(9) . 2_665 ?
O8 Gd1 O9 127.27(9) . 2_665 ?
O5 Gd1 O6 123.22(9) . 2_665 ?
O8 Gd1 O6 81.04(9) . 2_665 ?
O9 Gd1 O6 75.86(10) 2_665 2_665 ?
O5 Gd1 O7 152.49(10) . . ?
O8 Gd1 O7 81.20(9) . . ?
O9 Gd1 O7 131.19(9) 2_665 . ?
O6 Gd1 O7 70.55(10) 2_665 . ?
O5 Gd1 O19 129.99(9) . 1_664 ?
O8 Gd1 O19 151.14(9) . 1_664 ?
O9 Gd1 O19 73.10(9) 2_665 1_664 ?
O6 Gd1 O19 85.89(10) 2_665 1_664 ?
O7 Gd1 O19 70.18(9) . 1_664 ?
O5 Gd1 O18 81.62(9) . 1_664 ?
O8 Gd1 O18 145.60(9) . 1_664 ?
O9 Gd1 O18 73.13(10) 2_665 1_664 ?
O6 Gd1 O18 133.33(9) 2_665 1_664 ?
O7 Gd1 O18 106.41(10) . 1_664 ?
O19 Gd1 O18 52.18(9) 1_664 1_664 ?
O5 Gd1 N1 82.96(11) . . ?
O8 Gd1 N1 77.77(10) . . ?
O9 Gd1 N1 141.71(11) 2_665 . ?
O6 Gd1 N1 141.73(11) 2_665 . ?
O7 Gd1 N1 74.96(11) . . ?
O19 Gd1 N1 97.74(11) 1_664 . ?
O18 Gd1 N1 72.29(11) 1_664 . ?
O5 Gd1 C33 105.67(10) . 1_664 ?
O8 Gd1 C33 161.93(10) . 1_664 ?
O9 Gd1 C33 70.42(10) 2_665 1_664 ?
O6 Gd1 C33 109.85(10) 2_665 1_664 ?
O7 Gd1 C33 88.80(10) . 1_664 ?
O19 Gd1 C33 26.24(10) 1_664 1_664 ?
O18 Gd1 C33 25.96(10) 1_664 1_664 ?
N1 Gd1 C33 85.13(11) . 1_664 ?
O2 Gd2 O12 79.78(9) 1_556 . ?
O2 Gd2 O13 75.14(9) 1_556 2_656 ?
O12 Gd2 O13 128.79(9) . 2_656 ?
O2 Gd2 O1 124.24(9) 1_556 2_655 ?
O12 Gd2 O1 78.27(9) . 2_655 ?
O13 Gd2 O1 80.21(10) 2_656 2_655 ?
O2 Gd2 O14 90.22(10) 1_556 . ?
O12 Gd2 O14 147.01(9) . . ?
O13 Gd2 O14 77.17(10) 2_656 . ?
O1 Gd2 O14 131.47(10) 2_655 . ?
O2 Gd2 N5 146.61(10) 1_556 . ?
O12 Gd2 N5 77.79(10) . . ?
O13 Gd2 N5 138.18(10) 2_656 . ?
O1 Gd2 N5 74.53(11) 2_655 . ?
O14 Gd2 N5 95.30(12) . . ?
O2 Gd2 N3 75.44(11) 1_556 . ?
O12 Gd2 N3 74.15(10) . . ?
O13 Gd2 N3 137.45(11) 2_656 . ?
O1 Gd2 N3 142.26(11) 2_655 . ?
O14 Gd2 N3 72.92(10) . . ?
N5 Gd2 N3 74.84(12) . . ?
O2 Gd2 O15 132.46(9) 1_556 . ?
O12 Gd2 O15 147.70(9) . . ?
O13 Gd2 O15 69.47(9) 2_656 . ?
O1 Gd2 O15 79.87(9) 2_655 . ?
O14 Gd2 O15 52.08(10) . . ?
N5 Gd2 O15 73.63(10) . . ?
N3 Gd2 O15 111.66(10) . . ?
O2 Gd2 C26 110.96(11) 1_556 . ?
O12 Gd2 C26 161.39(10) . . ?
O13 Gd2 C26 69.65(10) 2_656 . ?
O1 Gd2 C26 105.71(11) 2_655 . ?
O14 Gd2 C26 25.85(11) . . ?
N5 Gd2 C26 85.69(11) . . ?
N3 Gd2 C26 93.41(11) . . ?
O15 Gd2 C26 26.34(11) . . ?
O2 Gd2 O2 76.96(8) 1_556 2_655 ?
O12 Gd2 O2 63.87(8) . 2_655 ?
O13 Gd2 O2 67.32(8) 2_656 2_655 ?
O1 Gd2 O2 47.36(8) 2_655 2_655 ?
O14 Gd2 O2 144.22(9) . 2_655 ?
N5 Gd2 O2 113.83(10) . 2_655 ?
N3 Gd2 O2 132.89(9) . 2_655 ?
O15 Gd2 O2 115.18(8) . 2_655 ?
C26 Gd2 O2 132.18(9) . 2_655 ?
O2 Gd2 C1 101.06(9) 1_556 2_655 ?
O12 Gd2 C1 67.03(9) . 2_655 ?
O13 Gd2 C1 74.97(9) 2_656 2_655 ?
O1 Gd2 C1 23.49(9) 2_655 2_655 ?
O14 Gd2 C1 145.95(9) . 2_655 ?
N5 Gd2 C1 92.58(11) . 2_655 ?
N3 Gd2 C1 140.94(10) . 2_655 ?
O15 Gd2 C1 99.31(9) . 2_655 ?
C26 Gd2 C1 122.90(10) . 2_655 ?
O2 Gd2 C1 24.14(8) 2_655 2_655 ?
O2 C1 O1 120.8(3) . . ?
O2 C1 C2 120.8(3) . . ?
O1 C1 C2 118.4(3) . . ?
O2 C1 Gd2 72.54(19) . 2_655 ?
O1 C1 Gd2 49.28(16) . 2_655 ?
C2 C1 Gd2 163.7(2) . 2_655 ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 120.1(3) . . ?
C3 C2 C1 120.7(3) . . ?
O3 C3 C4 117.4(3) . . ?
O3 C3 C2 123.2(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 C8 119.0(3) . . ?
C6 C5 C8 121.7(3) . . ?
O4 C6 C7 118.3(3) . . ?
O4 C6 C5 122.2(3) . . ?
C7 C6 C5 119.4(3) . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O5 C8 O6 121.9(3) . . ?
O5 C8 C5 120.0(3) . . ?
O6 C8 C5 118.1(3) . . ?
N1 C9 N2 112.6(5) . . ?
N1 C9 H9 123.7 . . ?
N2 C9 H9 123.7 . . ?
N2 C10 C11 105.9(5) . . ?
N2 C10 H10 127.0 . . ?
C11 C10 H10 127.0 . . ?
N1 C11 C10 111.1(5) . . ?
N1 C11 H11 124.5 . . ?
C10 C11 H11 124.5 . . ?
O8 C12 O9 124.7(3) . . ?
O8 C12 C13 118.7(3) . . ?
O9 C12 C13 116.6(3) . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 C12 119.6(3) . . ?
C14 C13 C12 121.3(3) . . ?
O10 C14 C15 117.5(3) . . ?
O10 C14 C13 123.3(3) . . ?
C15 C14 C13 119.3(3) . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 C19 118.7(3) . . ?
C17 C16 C19 122.0(3) . . ?
O11 C17 C18 118.0(3) . . ?
O11 C17 C16 122.9(3) . . ?
C18 C17 C16 119.1(3) . . ?
C17 C18 C13 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
O12 C19 O13 124.7(3) . . ?
O12 C19 C16 118.1(3) . . ?
O13 C19 C16 117.2(3) . . ?
N4 C20 N3 112.5(5) . . ?
N4 C20 H20 123.7 . . ?
N3 C20 H20 123.7 . . ?
C22 C21 N4 105.5(5) . . ?
C22 C21 H21 127.2 . . ?
N4 C21 H21 127.2 . . ?
C21 C22 N3 110.4(5) . . ?
C21 C22 H22 124.8 . . ?
N3 C22 H22 124.8 . . ?
N6 C23 N5 109.4(5) . . ?
N6 C23 H23 125.3 . . ?
N5 C23 H23 125.3 . . ?
C25 C24 N6 107.0(5) . . ?
C25 C24 H24 126.5 . . ?
N6 C24 H24 126.5 . . ?
C24 C25 N5 111.8(5) . . ?
C24 C25 H25 124.1 . . ?
N5 C25 H25 124.1 . . ?
O14 C26 O15 120.5(3) . . ?
O14 C26 C27 119.9(4) . . ?
O15 C26 C27 119.5(4) . . ?
O14 C26 Gd2 57.35(18) . . ?
O15 C26 Gd2 63.62(18) . . ?
C27 C26 Gd2 171.7(3) . . ?
C28 C27 C32 120.3(3) . . ?
C28 C27 C26 120.9(3) . . ?
C32 C27 C26 118.8(3) . . ?
O16 C28 C29 117.9(4) . . ?
O16 C28 C27 122.3(3) . . ?
C29 C28 C27 119.7(4) . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 C33 120.1(3) . . ?
C29 C30 C33 119.7(3) . . ?
O17 C31 C32 116.9(4) . . ?
O17 C31 C30 122.8(3) . . ?
C32 C31 C30 120.2(4) . . ?
C31 C32 C27 119.7(4) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
O18 C33 O19 120.1(3) . . ?
O18 C33 C30 120.7(3) . . ?
O19 C33 C30 119.2(3) . . ?
O18 C33 Gd1 61.27(18) . 1_446 ?
O19 C33 Gd1 58.93(17) . 1_446 ?
C30 C33 Gd1 176.2(3) . 1_446 ?
C9 N1 C11 103.3(4) . . ?
C9 N1 Gd1 127.6(3) . . ?
C11 N1 Gd1 128.1(3) . . ?
C10 N2 C9 107.0(5) . . ?
C10 N2 H2 126.5 . . ?
C9 N2 H2 126.5 . . ?
C20 N3 C22 104.5(4) . . ?
C20 N3 Gd2 126.4(3) . . ?
C22 N3 Gd2 128.1(3) . . ?
C20 N4 C21 107.0(5) . . ?
C20 N4 H4A 126.5 . . ?
C21 N4 H4A 126.5 . . ?
C25 N5 C23 104.3(4) . . ?
C25 N5 Gd2 125.6(3) . . ?
C23 N5 Gd2 130.0(3) . . ?
C23 N6 C24 107.4(5) . . ?
C23 N6 H6 126.3 . . ?
C24 N6 H6 126.3 . . ?
C1 O1 Gd2 107.2(2) . 2_655 ?
C1 O2 Gd2 172.8(2) . 1_554 ?
C1 O2 Gd2 83.3(2) . 2_655 ?
Gd2 O2 Gd2 103.04(8) 1_554 2_655 ?
C3 O3 H3 109.5 . . ?
C6 O4 H4B 109.5 . . ?
C8 O5 Gd1 177.1(2) . . ?
C8 O6 Gd1 111.2(2) . 2_665 ?
Gd1 O7 H7A 126.6 . . ?
Gd1 O7 H7B 119.6 . . ?
H7A O7 H7B 105.9 . . ?
C12 O8 Gd1 136.5(2) . . ?
C12 O9 Gd1 142.1(2) . 2_665 ?
C14 O10 H10A 109.5 . . ?
C17 O11 H11A 109.5 . . ?
C19 O12 Gd2 138.9(2) . . ?
C19 O13 Gd2 137.5(2) . 2_656 ?
C26 O14 Gd2 96.8(2) . . ?
C26 O15 Gd2 90.0(2) . . ?
C28 O16 H16 109.5 . . ?
C31 O17 H17 109.5 . . ?
C33 O18 Gd1 92.8(2) . 1_446 ?
C33 O19 Gd1 94.8(2) . 1_446 ?
C34 N7 C36 108.4(7) . . ?
N7 C34 N8 109.2(8) . . ?
N7 C34 H34 125.4 . . ?
N8 C34 H34 125.4 . . ?
C35 N8 C34 107.2(8) . . ?
C35 N8 H8 126.4 . . ?
C34 N8 H8 126.4 . . ?
N8 C35 C36 107.9(7) . . ?
N8 C35 H35 126.1 . . ?
C36 C35 H35 126.1 . . ?
N7 C36 C35 107.0(8) . . ?
N7 C36 H36 126.5 . . ?
C35 C36 H36 126.5 . . ?
C37 N9 C39 105.3(6) . . ?
N9 C37 N10 111.4(7) . . ?
N9 C37 H37 124.3 . . ?
N10 C37 H37 124.3 . . ?
C38 N10 C37 105.4(6) . . ?
C38 N10 H10B 127.3 . . ?
C37 N10 H10B 127.3 . . ?
C39 C38 N10 109.0(7) . . ?
C39 C38 H38 125.5 . . ?
N10 C38 H38 125.5 . . ?
C38 C39 N9 108.8(8) . . ?
C38 C39 H39 125.6 . . ?
N9 C39 H39 125.6 . . ?
C40 N11 C42 107.9(7) . . ?
N11 C40 N12 110.2(8) . . ?
N11 C40 H40 124.9 . . ?
N12 C40 H40 124.9 . . ?
C41 N12 C40 106.5(9) . . ?
C41 N12 H12A 126.8 . . ?
C40 N12 H12A 126.8 . . ?
N12 C41 C42 110.1(9) . . ?
N12 C41 H41 124.9 . . ?
C42 C41 H41 124.9 . . ?
N11 C42 C41 105.2(8) . . ?
N11 C42 H42 127.4 . . ?
C41 C42 H42 127.4 . . ?
Cl3A C43A Cl1A 110.6 . . ?
Cl3A C43A Cl2A 110.6 . . ?
Cl1A C43A Cl2A 110.6 . . ?
Cl3A C43A H43A 108.3 . . ?
Cl1A C43A H43A 108.3 . . ?
Cl2A C43A H43A 108.3 . . ?
Cl3B C43B Cl1B 110.6 . . ?
Cl3B C43B Cl2B 110.6 . . ?
Cl1B C43B Cl2B 110.6 . . ?
Cl3B C43B H43B 108.3 . . ?
Cl1B C43B H43B 108.3 . . ?
Cl2B C43B H43B 108.3 . . ?
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 O5 2.316(3) . ?
Gd1 O8 2.364(2) . ?
Gd1 O9 2.391(2) 2_665 ?
Gd1 O6 2.425(2) 2_665 ?
Gd1 O7 2.428(3) . ?
Gd1 O19 2.472(2) 1_664 ?
Gd1 O18 2.524(3) 1_664 ?
Gd1 N1 2.538(3) . ?
Gd1 C33 2.875(3) 1_664 ?
Gd2 O2 2.332(2) 1_556 ?
Gd2 O12 2.355(2) . ?
Gd2 O13 2.412(2) 2_656 ?
Gd2 O1 2.420(3) 2_655 ?
Gd2 O14 2.429(3) . ?
Gd2 N5 2.511(3) . ?
Gd2 N3 2.547(3) . ?
Gd2 O15 2.566(3) . ?
Gd2 C26 2.864(3) . ?
Gd2 O2 2.929(3) 2_655 ?
Gd2 C1 3.049(3) 2_655 ?
C1 O2 1.256(4) . ?
C1 O1 1.273(4) . ?
C1 C2 1.491(4) . ?
C1 Gd2 3.049(3) 2_655 ?
C2 C7 1.389(5) . ?
C2 C3 1.409(5) . ?
C3 O3 1.357(5) . ?
C3 C4 1.385(5) . ?
C4 C5 1.393(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(5) . ?
C5 C8 1.494(5) . ?
C6 O4 1.360(4) . ?
C6 C7 1.384(5) . ?
C7 H7 0.9300 . ?
C8 O5 1.250(4) . ?
C8 O6 1.267(4) . ?
C9 N1 1.320(6) . ?
C9 N2 1.332(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.328(9) . ?
C10 C11 1.356(7) . ?
C10 H10 0.9300 . ?
C11 N1 1.346(6) . ?
C11 H11 0.9300 . ?
C12 O8 1.256(4) . ?
C12 O9 1.267(4) . ?
C12 C13 1.502(4) . ?
C13 C18 1.393(5) . ?
C13 C14 1.410(5) . ?
C14 O10 1.362(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.408(5) . ?
C16 C19 1.497(4) . ?
C17 O11 1.353(4) . ?
C17 C18 1.390(4) . ?
C18 H18 0.9300 . ?
C19 O12 1.248(4) . ?
C19 O13 1.273(4) . ?
C20 N4 1.318(7) . ?
C20 N3 1.323(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.350(8) . ?
C21 N4 1.379(9) . ?
C21 H21 0.9300 . ?
C22 N3 1.366(6) . ?
C22 H22 0.9300 . ?
C23 N6 1.344(7) . ?
C23 N5 1.378(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.331(7) . ?
C24 N6 1.347(8) . ?
C24 H24 0.9300 . ?
C25 N5 1.331(6) . ?
C25 H25 0.9300 . ?
C26 O14 1.258(5) . ?
C26 O15 1.271(5) . ?
C26 C27 1.497(4) . ?
C27 C28 1.399(5) . ?
C27 C32 1.399(6) . ?
C28 O16 1.345(6) . ?
C28 C29 1.398(5) . ?
C29 C30 1.397(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(5) . ?
C30 C33 1.493(4) . ?
C31 O17 1.376(6) . ?
C31 C32 1.394(5) . ?
C32 H32 0.9300 . ?
C33 O18 1.260(5) . ?
C33 O19 1.276(5) . ?
C33 Gd1 2.875(3) 1_446 ?
N2 H2 0.8600 . ?
N4 H4A 0.8600 . ?
N6 H6 0.8600 . ?
O1 Gd2 2.420(3) 2_655 ?
O2 Gd2 2.332(2) 1_554 ?
O2 Gd2 2.929(3) 2_655 ?
O3 H3 0.8200 . ?
O4 H4B 0.8200 . ?
O6 Gd1 2.425(2) 2_665 ?
O7 H7A 0.9223 . ?
O7 H7B 0.9356 . ?
O9 Gd1 2.391(2) 2_665 ?
O10 H10A 0.8200 . ?
O11 H11A 0.8200 . ?
O13 Gd2 2.412(2) 2_656 ?
O16 H16 0.8200 . ?
O17 H17 0.8200 . ?
O18 Gd1 2.524(3) 1_446 ?
O19 Gd1 2.472(2) 1_446 ?
N7 C34 1.292(10) . ?
N7 C36 1.328(9) . ?
C34 N8 1.343(10) . ?
C34 H34 0.9300 . ?
N8 C35 1.310(11) . ?
N8 H8 0.8600 . ?
C35 C36 1.355(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N9 C37 1.313(8) . ?
N9 C39 1.350(8) . ?
C37 N10 1.334(10) . ?
C37 H37 0.9300 . ?
N10 C38 1.333(12) . ?
N10 H10B 0.8600 . ?
C38 C39 1.316(11) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
N11 C40 1.305(10) . ?
N11 C42 1.335(10) . ?
C40 N12 1.336(11) . ?
C40 H40 0.9300 . ?
N12 C41 1.282(11) . ?
N12 H12A 0.8600 . ?
C41 C42 1.372(12) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43A Cl3A 1.7496 . ?
C43A Cl1A 1.7497 . ?
C43A Cl2A 1.7497 . ?
C43A H43A 0.9809 . ?
C43B Cl3B 1.7495 . ?
C43B Cl1B 1.7497 . ?
C43B Cl2B 1.7498 . ?
C43B H43B 0.9809 . ?
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
C24 H24 N11 0.93 2.58 3.306(8) 135.5 1_445
N2 H2 O7 0.86 2.09 2.933(5) 165.8 2_765
N4 H4A N7 0.86 1.96 2.804(7) 166.0 .
O3 H3 O1 0.82 1.86 2.578(4) 145.0 .
O4 H4B O6 0.82 1.87 2.588(4) 146.0 .
O7 H7A N9 0.92 1.81 2.719(5) 169.5 .
O7 H7B N11 0.94 1.80 2.722(6) 167.0 .
O10 H10A O9 0.82 1.89 2.586(4) 141.4 .
O10 H10A O19 0.82 2.64 3.192(4) 125.6 2_556
O11 H11A O13 0.82 1.89 2.601(4) 145.3 .
O11 H11A O15 0.82 2.59 3.217(4) 134.9 2_656
O16 H16 O15 0.82 1.86 2.585(5) 147.2 .
O17 H17 O19 0.82 1.84 2.561(5) 146.1 .
N8 H8 O18 0.86 2.62 3.160(12) 121.6 2_556
N10 H10B O17 0.86 2.34 3.072(10) 143.7 2_666
N12 H12A O16 0.86 2.50 3.225(11) 143.0 2_656
