#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:53:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229815.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_7229815
loop_
_publ_author_name
'You, Li-Xin'
'Zhao, Bai-Bei'
'Liu, Hui-Jie'
'Wang, Shu-Ju'
'Xiong, Gang'
'He, Yong-Ke'
'Ding, Fu'
'Joos, Jonas J.'
'Smet, Philippe F.'
'Sun, Ya-Guang'
_publ_section_title
;
 2D and 3D lanthanide metal--organic frameworks constructed from three
 benzenedicarboxylate ligands: synthesis, structure and luminescent
 properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              615
_journal_paper_doi               10.1039/C7CE01773A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C34 H26 Gd2 N2 O16, H2 O'
_chemical_formula_sum            'C34 H27 Gd2 N2 O17'
_chemical_formula_weight         1050.08
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                91.02(3)
_cell_angle_beta                 98.04(3)
_cell_angle_gamma                102.72(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9800(14)
_cell_length_b                   13.540(3)
_cell_length_c                   17.990(4)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1640.1(7)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 17.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 50.1390
              2theta: 29.8560
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 17.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 50.1390
              2theta: 29.8560
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 17.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 50.1390
              2theta: 29.8560
;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.017085
_diffrn_orient_matrix_UB_12      0.147264
_diffrn_orient_matrix_UB_13      0.005734
_diffrn_orient_matrix_UB_21      -0.057307
_diffrn_orient_matrix_UB_22      0.022093
_diffrn_orient_matrix_UB_23      0.044394
_diffrn_orient_matrix_UB_31      0.032676
_diffrn_orient_matrix_UB_32      0.002785
_diffrn_orient_matrix_UB_33      0.045628
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17085
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.097
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                6084
_reflns_number_total             7524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01773a2.cif
_cod_data_source_block           shelxl_CCDC7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229803--7229819.cif.
;
_cod_original_cell_volume        1640.1(6)
_cod_database_code               7229815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H32B-O32
 0.85 with sigma of 0.001
 O32-H32A
 0.85 with sigma of 0.001
 H32B-H32A
 1.39 with sigma of 0.001
 H24B-O24
 0.85 with sigma of 0.01
 O24-H24A
 0.85 with sigma of 0.01
 H24A-H24B
 1.39 with sigma of 0.01
 H17B-O17
 0.85 with sigma of 0.01
 O17-H17A
 0.85 with sigma of 0.01
 H17A-H17B
 1.39 with sigma of 0.01
 H4A-O4
 0.85 with sigma of 0.01
 O4-H4B
 0.85 with sigma of 0.01
 H4B-H4A
 1.39 with sigma of 0.01
3.a Fixed occupancy and ADP/Uiso:
 H24B, H32A, H32B
3.b Riding coordinates:
 O17(H17A), O24(H24A)
3.c Rotating group:
 O3(H3A,H3B)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C15(H15), C20(H20), C21(H21), C33(H33), C37(H37), C39(H39),
 C40(H40), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C52(H52), C53(H53)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_refinement_flags_posn
Gd1 Gd 0.69576(3) 0.360751(16) 0.447293(11) 0.01596(5) Uani 1 d .
Gd2 Gd 0.75231(3) 0.360660(16) 0.060970(12) 0.01630(6) Uani 1 d .
O1 O 0.9271(5) 0.4501(2) 0.37037(17) 0.0244(8) Uani 1 d .
O2 O 0.6935(5) 0.5330(2) 0.08637(18) 0.0257(8) Uani 1 d .
O3 O 0.4042(5) 0.3363(3) 0.01113(19) 0.0265(8) Uani 1 d .
H3A H 0.3336 0.3138 0.0452 0.040 Uiso 1 d GR
H3B H 0.3744 0.2932 -0.0266 0.040 Uiso 1 d GR
C4 C 1.0903(6) 0.5494(3) 0.2468(2) 0.0188(10) Uani 1 d .
H4 H 1.0528 0.4790 0.2414 0.023 Uiso 1 calc R
O5 O 0.9661(5) 0.2598(3) 0.4490(2) 0.0314(9) Uani 1 d .
C6 C 0.6424(7) 0.5095(4) 0.1499(3) 0.0226(11) Uani 1 d .
O7 O 0.6063(5) 0.4166(2) 0.16635(18) 0.0276(8) Uani 1 d .
O8 O 0.6788(5) 0.1839(2) 0.48064(19) 0.0249(8) Uani 1 d .
O9 O 1.0590(5) 0.4617(2) 0.10033(18) 0.0253(8) Uani 1 d .
O10 O 0.9990(5) 0.2685(2) 0.0293(2) 0.0322(9) Uani 1 d .
C11 C 0.6014(6) 0.5592(4) 0.2796(3) 0.0203(10) Uani 1 d .
H11 H 0.5729 0.4906 0.2890 0.024 Uiso 1 calc R
C12 C 0.6049(7) 0.6290(3) 0.3370(2) 0.0181(10) Uani 1 d .
O13 O 0.6884(5) 0.1827(3) 0.0164(2) 0.0318(9) Uani 1 d .
O14 O 1.0845(5) 0.5834(3) 0.44682(17) 0.0283(9) Uani 1 d .
C15 C 0.6819(7) 0.6910(3) 0.1942(3) 0.0208(10) Uani 1 d .
H15 H 0.7067 0.7115 0.1467 0.025 Uiso 1 calc R
C16 C 1.0298(6) 0.5398(4) 0.3820(2) 0.0192(10) Uani 1 d .
O17 O 0.6495(5) 0.2786(3) 0.32030(19) 0.0327(9) Uani 1 d D
H17A H 0.5717 0.2193 0.3191 0.049 Uiso 1 d DR
O18 O 0.5888(6) 0.5084(3) 0.42933(19) 0.0334(9) Uani 1 d .
C19 C 1.1499(7) 0.5541(3) 0.1117(2) 0.0186(10) Uani 1 d .
C20 C 1.1400(7) 0.7043(3) 0.3226(2) 0.0201(10) Uani 1 d .
H20 H 1.1392 0.7368 0.3686 0.024 Uiso 1 calc R
C21 C 1.1948(7) 0.7114(3) 0.1931(3) 0.0196(10) Uani 1 d .
H21 H 1.2289 0.7484 0.1520 0.024 Uiso 1 calc R
O22 O 1.2409(5) 0.6038(3) 0.06386(18) 0.0271(8) Uani 1 d .
O23 O 0.4909(5) 0.3458(2) 0.54422(17) 0.0235(8) Uani 1 d .
O24 O 0.8534(5) 0.2779(3) 0.1744(2) 0.0376(10) Uani 1 d D
H24A H 0.7898 0.2177 0.1800 0.056 Uiso 1 d DR
H24B H 0.9763(13) 0.2831(15) 0.191(3) 0.056 Uiso 1 d D
N25 N 0.7830(7) 1.0802(3) 0.2095(3) 0.0365(12) Uani 1 d .
C26 C 1.1471(6) 0.6060(3) 0.1864(2) 0.0173(10) Uani 1 d .
C27 C 0.8547(7) 0.1836(3) 0.4711(2) 0.0208(10) Uani 1 d .
C28 C 0.5665(7) 0.5956(4) 0.4134(3) 0.0207(10) Uani 1 d .
C29 C 0.6878(7) 0.7636(4) 0.2514(3) 0.0214(10) Uani 1 d .
C30 C 0.9379(7) 0.0906(4) 0.0061(3) 0.0253(11) Uani 1 d .
C31 C 0.9306(7) 0.0882(4) 0.4867(3) 0.0212(10) Uani 1 d .
O32 O 0.3376(3) 0.30275(12) 0.39181(10) 0.0441(12) Uani 1 d D
H32A H 0.3354(7) 0.33823(18) 0.35333(15) 0.066 Uiso 1 d D
H32B H 0.2480(6) 0.2484(2) 0.3834(3) 0.066 Uiso 1 d D
C33 C 1.1350(7) 0.0922(4) 0.4945(3) 0.0270(12) Uani 1 d .
H33 H 1.2247 0.1532 0.4906 0.032 Uiso 1 calc R
C34 C 0.6389(7) 0.5879(3) 0.2083(2) 0.0189(10) Uani 1 d .
C35 C 0.8707(7) 0.1867(4) 0.0174(3) 0.0252(11) Uani 1 d .
C36 C 1.1919(7) 0.7629(4) 0.2620(3) 0.0220(11) Uani 1 d .
C37 C 1.1380(8) 0.0906(4) 0.0208(3) 0.0305(13) Uani 1 d .
H37 H 1.2316 0.1507 0.0347 0.037 Uiso 1 calc R
C38 C 0.7255(7) 0.8735(4) 0.2361(3) 0.0251(11) Uani 1 d .
C39 C 0.7979(7) -0.0035(4) 0.4918(3) 0.0293(12) Uani 1 d .
H39 H 0.6625 -0.0059 0.4861 0.035 Uiso 1 calc R
C40 C 0.8019(8) 0.0009(4) -0.0144(3) 0.0327(13) Uani 1 d .
H40 H 0.6676 0.0011 -0.0243 0.039 Uiso 1 calc R
C41 C 1.0899(6) 0.5993(3) 0.3160(2) 0.0165(10) Uani 1 d .
C42 C 1.2699(10) 1.0391(4) 0.2176(4) 0.0475(17) Uani 1 d .
H42 H 1.2450 1.0773 0.1764 0.057 Uiso 1 calc R
C43 C 1.2434(7) 0.8748(4) 0.2690(3) 0.0228(11) Uani 1 d .
C44 C 0.6664(8) 0.9074(4) 0.1656(3) 0.0295(12) Uani 1 d .
H44 H 0.6090 0.8617 0.1252 0.035 Uiso 1 calc R
C45 C 1.3294(8) 0.9268(4) 0.3380(3) 0.0322(13) Uani 1 d .
H45 H 1.3505 0.8912 0.3810 0.039 Uiso 1 calc R
C46 C 0.6950(9) 1.0098(4) 0.1573(3) 0.0358(14) Uani 1 d .
H46 H 0.6479 1.0311 0.1108 0.043 Uiso 1 calc R
C47 C 0.6479(7) 0.7311(4) 0.3223(3) 0.0218(10) Uani 1 d .
H47 H 0.6503 0.7789 0.3603 0.026 Uiso 1 calc R
C48 C 1.2129(9) 0.9347(4) 0.2081(3) 0.0356(14) Uani 1 d .
H48 H 1.1544 0.9044 0.1612 0.043 Uiso 1 calc R
C49 C 0.8456(9) 1.0488(4) 0.2776(3) 0.0342(13) Uani 1 d .
H49 H 0.9088 1.0971 0.3158 0.041 Uiso 1 calc R
N50 N 1.3590(8) 1.0883(3) 0.2828(3) 0.0467(14) Uani 1 d .
C52 C 0.8193(8) 0.9475(4) 0.2927(3) 0.0294(12) Uani 1 d .
H52 H 0.8636 0.9284 0.3403 0.035 Uiso 1 calc R
C53 C 1.3832(9) 1.0331(4) 0.3411(4) 0.0419(16) Uani 1 d .
H53 H 1.4393 1.0664 0.3873 0.050 Uiso 1 calc R
O4 O 1.2567(7) 0.3033(4) 0.2236(3) 0.0665(16) Uani 1 d D
H4A H 1.334(3) 0.3396(11) 0.1973(13) 0.100 Uiso 1 d DR
H4B H 1.292(4) 0.2476(10) 0.231(2) 0.100 Uiso 1 d DR
H17B H 0.7341(18) 0.2778(15) 0.2911(10) 0.12(4) Uiso 1 d D
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'
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 Gd1 O5 74.41(12) . .
O1 Gd1 O8 123.41(11) . .
O1 Gd1 O17 67.78(11) . .
O1 Gd1 C27 99.13(13) . .
O1 Gd1 O32 118.89(9) . .
O5 Gd1 C27 25.93(12) . .
O8 Gd1 O5 51.90(11) . .
O8 Gd1 O17 80.20(12) . .
O8 Gd1 C27 25.99(12) . .
O8 Gd1 O32 86.29(9) . .
O14 Gd1 O1 90.82(12) 2_766 .
O14 Gd1 O5 74.01(13) 2_766 .
O14 Gd1 O8 90.44(12) 2_766 .
O14 Gd1 O17 145.18(13) 2_766 .
O14 Gd1 O18 96.56(13) 2_766 .
O14 Gd1 O23 76.46(12) 2_766 .
O14 Gd1 C27 81.02(13) 2_766 .
O14 Gd1 O32 146.10(10) 2_766 .
O17 Gd1 O5 73.88(12) . .
O17 Gd1 C27 76.01(12) . .
O17 Gd1 O32 67.21(10) . .
O18 Gd1 O1 78.18(12) . .
O18 Gd1 O5 150.75(12) . .
O18 Gd1 O8 157.31(12) . .
O18 Gd1 O17 104.94(12) . .
O18 Gd1 O23 82.13(12) . .
O18 Gd1 C27 176.40(14) . .
O18 Gd1 O32 75.87(11) . .
O23 Gd1 O1 155.16(11) . .
O23 Gd1 O5 120.75(11) . .
O23 Gd1 O8 78.57(11) . .
O23 Gd1 O17 132.84(12) . .
O23 Gd1 C27 99.81(12) . .
O23 Gd1 O32 69.81(9) . .
O32 Gd1 O5 126.91(9) . .
O32 Gd1 C27 107.62(11) . .
O2 Gd2 C6 26.44(12) . .
O2 Gd2 C35 169.47(13) . .
O3 Gd2 O2 78.73(12) . .
O3 Gd2 C6 79.31(13) . .
O3 Gd2 O7 76.39(12) . .
O3 Gd2 O10 129.82(12) . .
O3 Gd2 O13 81.22(12) . .
O3 Gd2 O24 120.00(12) . .
O3 Gd2 C35 106.63(13) . .
O7 Gd2 O2 52.58(11) . .
O7 Gd2 C6 26.51(12) . .
O7 Gd2 O10 143.22(12) . .
O7 Gd2 C35 136.97(13) . .
O9 Gd2 O2 74.51(12) . .
O9 Gd2 O3 151.86(12) . .
O9 Gd2 C6 80.60(13) . .
O9 Gd2 O7 93.83(12) . .
O9 Gd2 O10 72.63(12) . .
O9 Gd2 O13 125.11(12) . .
O9 Gd2 O22 93.86(12) . 2_765
O9 Gd2 O24 79.43(12) . .
O9 Gd2 C35 98.53(13) . .
O10 Gd2 O2 144.16(11) . .
O10 Gd2 C6 150.79(12) . .
O10 Gd2 C35 26.66(12) . .
O13 Gd2 O2 159.94(11) . .
O13 Gd2 C6 147.55(13) . .
O13 Gd2 O7 122.79(12) . .
O13 Gd2 O10 53.30(11) . .
O13 Gd2 C35 26.76(13) . .
O22 Gd2 O2 89.47(12) 2_765 .
O22 Gd2 O3 77.19(12) 2_765 .
O22 Gd2 C6 115.03(13) 2_765 .
O22 Gd2 O7 137.14(12) 2_765 .
O22 Gd2 O10 78.90(13) 2_765 .
O22 Gd2 O13 85.27(13) 2_765 .
O22 Gd2 O24 152.72(13) 2_765 .
O22 Gd2 C35 83.05(14) 2_765 .
O24 Gd2 O2 113.58(12) . .
O24 Gd2 C6 90.15(13) . .
O24 Gd2 O7 70.05(12) . .
O24 Gd2 O10 73.85(13) . .
O24 Gd2 O13 77.50(13) . .
O24 Gd2 C35 72.02(14) . .
C35 Gd2 C6 161.92(14) . .
C16 O1 Gd1 127.0(3) . .
C6 O2 Gd2 92.3(3) . .
Gd2 O3 H3A 109.5 . .
Gd2 O3 H3B 110.0 . .
H3A O3 H3B 108.9 . .
C26 C4 H4 120.2 . .
C26 C4 C41 119.6(4) . .
C41 C4 H4 120.2 . .
C27 O5 Gd1 91.0(3) . .
O2 C6 Gd2 61.3(2) . .
O2 C6 O7 119.3(4) . .
O2 C6 C34 121.8(4) . .
O7 C6 Gd2 59.3(2) . .
O7 C6 C34 118.7(4) . .
C34 C6 Gd2 164.3(3) . .
C6 O7 Gd2 94.2(3) . .
C27 O8 Gd1 95.5(3) . .
C19 O9 Gd2 142.2(3) . .
C35 O10 Gd2 91.8(3) . .
C12 C11 H11 118.9 . .
C12 C11 C34 122.3(4) . .
C34 C11 H11 118.9 . .
C11 C12 C28 120.9(4) . .
C11 C12 C47 118.3(4) . .
C47 C12 C28 120.8(4) . .
C35 O13 Gd2 92.1(3) . .
C16 O14 Gd1 154.5(3) . 2_766
C29 C15 H15 120.0 . .
C34 C15 H15 120.0 . .
C34 C15 C29 120.1(4) . .
O1 C16 O14 123.5(4) . .
O1 C16 C41 119.0(4) . .
O14 C16 C41 117.5(4) . .
Gd1 O17 H17A 109.8 . .
Gd1 O17 H17B 129.2(12) . .
H17A O17 H17B 109.4 . .
C28 O18 Gd1 166.9(3) . .
O9 C19 C26 117.9(4) . .
O22 C19 O9 123.1(4) . .
O22 C19 C26 118.9(4) . .
C36 C20 H20 119.1 . .
C41 C20 H20 119.1 . .
C41 C20 C36 121.8(4) . .
C26 C21 H21 119.7 . .
C26 C21 C36 120.6(4) . .
C36 C21 H21 119.7 . .
C19 O22 Gd2 147.6(3) . 2_765
C28 O23 Gd1 137.3(3) 2_666 .
Gd2 O24 H24A 117.9 . .
Gd2 O24 H24B 120(2) . .
H24A O24 H24B 109.1 . .
C46 N25 C49 117.0(5) . .
C4 C26 C19 120.5(4) . .
C21 C26 C4 120.5(4) . .
C21 C26 C19 118.9(4) . .
O5 C27 Gd1 63.1(2) . .
O5 C27 O8 121.5(4) . .
O5 C27 C31 119.8(4) . .
O8 C27 Gd1 58.5(2) . .
O8 C27 C31 118.7(4) . .
C31 C27 Gd1 176.9(3) . .
O18 C28 C12 116.7(4) . .
O23 C28 C12 118.5(4) 2_666 .
O23 C28 O18 124.7(4) 2_666 .
C15 C29 C38 120.5(4) . .
C15 C29 C47 119.0(4) . .
C47 C29 C38 120.4(4) . .
C37 C30 C35 119.8(5) . .
C40 C30 C35 120.6(5) . .
C40 C30 C37 119.5(5) . .
C33 C31 C27 119.9(4) . .
C39 C31 C27 120.2(4) . .
C39 C31 C33 119.9(4) . .
Gd1 O32 H32A 100.0(3) . .
Gd1 O32 H32B 139.7(3) . .
H32A O32 H32B 109.71(18) . .
C31 C33 H33 120.4 . .
C39 C33 C31 119.1(5) 2_756 .
C39 C33 H33 120.4 2_756 .
C11 C34 C6 119.8(4) . .
C11 C34 C15 118.9(4) . .
C15 C34 C6 121.2(4) . .
O10 C35 Gd2 61.5(3) . .
O10 C35 O13 122.2(5) . .
O10 C35 C30 118.7(4) . .
O13 C35 Gd2 61.1(3) . .
O13 C35 C30 119.1(4) . .
C30 C35 Gd2 171.5(3) . .
C20 C36 C21 117.9(4) . .
C20 C36 C43 121.7(4) . .
C21 C36 C43 120.5(4) . .
C30 C37 H37 120.3 . .
C30 C37 C40 119.3(5) . 2_755
C40 C37 H37 120.3 2_755 .
C44 C38 C29 121.9(4) . .
C44 C38 C52 117.1(5) . .
C52 C38 C29 121.0(4) . .
C31 C39 C33 121.0(5) . 2_756
C31 C39 H39 119.5 . .
C33 C39 H39 119.5 2_756 .
C30 C40 C37 121.2(5) . 2_755
C30 C40 H40 119.4 . .
C37 C40 H40 119.4 2_755 .
C4 C41 C16 120.5(4) . .
C20 C41 C4 119.6(4) . .
C20 C41 C16 119.9(4) . .
C48 C42 H42 118.2 . .
N50 C42 H42 118.2 . .
N50 C42 C48 123.7(6) . .
C45 C43 C36 121.2(4) . .
C48 C43 C36 122.5(4) . .
C48 C43 C45 116.3(5) . .
C38 C44 H44 120.8 . .
C46 C44 C38 118.3(5) . .
C46 C44 H44 120.8 . .
C43 C45 H45 120.4 . .
C53 C45 C43 119.1(5) . .
C53 C45 H45 120.4 . .
N25 C46 C44 125.5(5) . .
N25 C46 H46 117.3 . .
C44 C46 H46 117.3 . .
C12 C47 C29 121.4(4) . .
C12 C47 H47 119.3 . .
C29 C47 H47 119.3 . .
C42 C48 C43 119.9(5) . .
C42 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
N25 C49 H49 118.8 . .
N25 C49 C52 122.4(5) . .
C52 C49 H49 118.8 . .
C53 N50 C42 117.0(5) . .
C38 C52 H52 120.1 . .
C49 C52 C38 119.7(5) . .
C49 C52 H52 120.1 . .
C45 C53 H53 118.0 . .
N50 C53 C45 123.9(5) . .
N50 C53 H53 118.0 . .
H4A O4 H4B 109.6(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.410(3) .
Gd1 O5 2.560(4) .
Gd1 O8 2.460(3) .
Gd1 O14 2.275(3) 2_766
Gd1 O17 2.471(3) .
Gd1 O18 2.296(3) .
Gd1 O23 2.389(3) .
Gd1 C27 2.872(5) .
Gd1 O32 2.505(2) .
Gd2 O2 2.501(3) .
Gd2 O3 2.417(3) .
Gd2 C6 2.850(5) .
Gd2 O7 2.457(3) .
Gd2 O9 2.282(3) .
Gd2 O10 2.458(4) .
Gd2 O13 2.450(3) .
Gd2 O22 2.310(3) 2_765
Gd2 O24 2.438(4) .
Gd2 C35 2.796(5) .
O1 C16 1.265(5) .
O2 C6 1.270(6) .
O3 H3A 0.8587 .
O3 H3B 0.8598 .
C4 H4 0.9300 .
C4 C26 1.395(6) .
C4 C41 1.407(6) .
O5 C27 1.256(6) .
C6 O7 1.275(6) .
C6 C34 1.487(6) .
O8 C27 1.264(6) .
O9 C19 1.271(5) .
O10 C35 1.255(6) .
C11 H11 0.9300 .
C11 C12 1.381(6) .
C11 C34 1.390(6) .
C12 C28 1.496(6) .
C12 C47 1.386(6) .
O13 C35 1.260(6) .
O14 Gd1 2.275(3) 2_766
O14 C16 1.268(5) .
C15 H15 0.9300 .
C15 C29 1.401(6) .
C15 C34 1.398(6) .
C16 C41 1.502(6) .
O17 H17A 0.8634 .
O17 H17B 0.846(9) .
O18 C28 1.257(6) .
C19 O22 1.258(5) .
C19 C26 1.509(6) .
C20 H20 0.9300 .
C20 C36 1.403(6) .
C20 C41 1.386(6) .
C21 H21 0.9300 .
C21 C26 1.391(6) .
C21 C36 1.415(6) .
O22 Gd2 2.310(3) 2_765
O23 C28 1.255(6) 2_666
O24 H24A 0.8524 .
O24 H24B 0.854(9) .
N25 C46 1.311(7) .
N25 C49 1.351(7) .
C27 C31 1.516(6) .
C28 O23 1.255(6) 2_666
C29 C38 1.490(7) .
C29 C47 1.402(6) .
C30 C35 1.498(7) .
C30 C37 1.385(7) .
C30 C40 1.375(7) .
C31 C33 1.403(7) .
C31 C39 1.389(7) .
O32 H32A 0.8499(10) .
O32 H32B 0.8499(11) .
C33 H33 0.9300 .
C33 C39 1.396(7) 2_756
C36 C43 1.476(7) .
C37 H37 0.9300 .
C37 C40 1.401(7) 2_755
C38 C44 1.395(7) .
C38 C52 1.399(7) .
C39 C33 1.396(7) 2_756
C39 H39 0.9300 .
C40 C37 1.401(7) 2_755
C40 H40 0.9300 .
C42 H42 0.9300 .
C42 C48 1.382(8) .
C42 N50 1.339(8) .
C43 C45 1.404(7) .
C43 C48 1.395(7) .
C44 H44 0.9300 .
C44 C46 1.370(7) .
C45 H45 0.9300 .
C45 C53 1.403(7) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 H49 0.9300 .
C49 C52 1.380(7) .
N50 C53 1.313(8) .
C52 H52 0.9300 .
C53 H53 0.9300 .
O4 H4A 0.849(10) .
O4 H4B 0.851(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_4
Gd1 O1 C16 O14 27.4(6) . .
Gd1 O1 C16 C41 -152.0(3) . .
Gd1 O5 C27 O8 1.8(4) . .
Gd1 O5 C27 C31 -178.5(4) . .
Gd1 O8 C27 O5 -1.9(5) . .
Gd1 O8 C27 C31 178.5(3) . .
Gd1 O14 C16 O1 99.7(8) 2_766 .
Gd1 O14 C16 C41 -80.9(8) 2_766 .
Gd1 O18 C28 C12 46.5(16) . .
Gd1 O18 C28 O23 -135.8(12) . 2_666
Gd1 C27 C31 C33 -140(6) . .
Gd1 C27 C31 C39 41(6) . .
Gd2 O2 C6 O7 -12.8(4) . .
Gd2 O2 C6 C34 162.2(4) . .
Gd2 C6 C34 C11 -76.7(13) . .
Gd2 C6 C34 C15 100.3(12) . .
Gd2 O9 C19 O22 -95.1(6) . .
Gd2 O9 C19 C26 84.7(6) . .
Gd2 O10 C35 O13 7.9(5) . .
Gd2 O10 C35 C30 -170.4(4) . .
Gd2 O13 C35 O10 -7.9(5) . .
Gd2 O13 C35 C30 170.3(4) . .
O1 Gd1 O5 C27 -161.9(3) . .
O1 Gd1 O8 C27 23.1(3) . .
O1 Gd1 O18 C28 -10.0(14) . .
O1 Gd1 O23 C28 8.8(6) . 2_666
O1 Gd1 C27 O5 17.6(3) . .
O1 Gd1 C27 O8 -160.6(3) . .
O1 Gd1 C27 C31 174(6) . .
O1 C16 C41 C4 -20.3(6) . .
O1 C16 C41 C20 157.9(4) . .
O2 Gd2 C6 O7 167.1(4) . .
O2 Gd2 C6 C34 -105.8(13) . .
O2 Gd2 O7 C6 -7.2(2) . .
O2 Gd2 O9 C19 -14.3(5) . .
O2 Gd2 O10 C35 -169.9(3) . .
O2 Gd2 O13 C35 159.2(3) . .
O2 Gd2 C35 O10 34.1(8) . .
O2 Gd2 C35 O13 -138.3(6) . .
O2 Gd2 C35 C30 128(2) . .
O2 C6 O7 Gd2 13.0(4) . .
O2 C6 C34 C11 -173.6(4) . .
O2 C6 C34 C15 3.4(7) . .
O3 Gd2 O2 C6 88.6(3) . .
O3 Gd2 C6 O2 -86.2(3) . .
O3 Gd2 C6 O7 80.9(3) . .
O3 Gd2 C6 C34 168.0(13) . .
O3 Gd2 O7 C6 -93.3(3) . .
O3 Gd2 O9 C19 4.3(6) . .
O3 Gd2 O10 C35 -33.9(4) . .
O3 Gd2 O13 C35 161.7(3) . .
O3 Gd2 C35 O10 153.5(3) . .
O3 Gd2 C35 O13 -18.9(3) . .
O3 Gd2 C35 C30 -113(2) . .
O5 Gd1 O1 C16 -117.9(4) . .
O5 Gd1 O8 C27 1.0(2) . .
O5 Gd1 O18 C28 10.7(16) . .
O5 Gd1 O23 C28 131.5(4) . 2_666
O5 Gd1 C27 O8 -178.2(4) . .
O5 Gd1 C27 C31 156(6) . .
O5 C27 C31 C33 15.8(7) . .
O5 C27 C31 C39 -163.1(5) . .
C6 Gd2 O9 C19 -40.7(5) . .
C6 Gd2 O10 C35 141.2(3) . .
C6 Gd2 O13 C35 -144.7(3) . .
C6 Gd2 C35 O10 -99.6(5) . .
C6 Gd2 C35 O13 88.0(5) . .
C6 Gd2 C35 C30 -6(3) . .
O7 Gd2 O2 C6 7.2(3) . .
O7 Gd2 C6 O2 -167.1(4) . .
O7 Gd2 C6 C34 87.1(13) . .
O7 Gd2 O9 C19 -63.7(5) . .
O7 Gd2 O10 C35 93.2(3) . .
O7 Gd2 O13 C35 -130.8(3) . .
O7 Gd2 C35 O10 -118.8(3) . .
O7 Gd2 C35 O13 68.8(3) . .
O7 Gd2 C35 C30 -25(2) . .
O7 C6 C34 C11 1.4(7) . .
O7 C6 C34 C15 178.4(4) . .
O8 Gd1 O1 C16 -135.9(3) . .
O8 Gd1 O5 C27 -1.0(2) . .
O8 Gd1 O18 C28 -173.4(13) . .
O8 Gd1 O23 C28 163.0(5) . 2_666
O8 Gd1 C27 O5 178.2(4) . .
O8 Gd1 C27 C31 -26(6) . .
O8 C27 C31 C33 -164.6(4) . .
O8 C27 C31 C39 16.6(7) . .
O9 Gd2 O2 C6 -100.2(3) . .
O9 Gd2 C6 O2 74.0(3) . .
O9 Gd2 C6 O7 -118.9(3) . .
O9 Gd2 C6 C34 -31.8(12) . .
O9 Gd2 O7 C6 59.9(3) . .
O9 Gd2 O10 C35 165.7(3) . .
O9 Gd2 O13 C35 -7.5(4) . .
O9 Gd2 C35 O10 -13.8(3) . .
O9 Gd2 C35 O13 173.8(3) . .
O9 Gd2 C35 C30 80(2) . .
O9 C19 O22 Gd2 39.5(9) . 2_765
O9 C19 C26 C4 15.4(6) . .
O9 C19 C26 C21 -162.2(4) . .
O10 Gd2 O2 C6 -124.3(3) . .
O10 Gd2 C6 O2 97.7(3) . .
O10 Gd2 C6 O7 -95.2(4) . .
O10 Gd2 C6 C34 -8.1(14) . .
O10 Gd2 O7 C6 125.7(3) . .
O10 Gd2 O9 C19 151.2(5) . .
O10 Gd2 O13 C35 4.3(3) . .
O10 Gd2 C35 O13 -172.4(5) . .
O10 Gd2 C35 C30 93(2) . .
C11 C12 C28 O18 20.2(6) . .
C11 C12 C28 O23 -157.7(4) . 2_666
C11 C12 C47 C29 -0.2(7) . .
C12 C11 C34 C6 177.1(4) . .
C12 C11 C34 C15 0.1(7) . .
O13 Gd2 O2 C6 91.1(4) . .
O13 Gd2 C6 O2 -140.3(3) . .
O13 Gd2 C6 O7 26.8(4) . .
O13 Gd2 C6 C34 113.9(12) . .
O13 Gd2 O7 C6 -163.3(3) . .
O13 Gd2 O9 C19 161.0(5) . .
O13 Gd2 O10 C35 -4.3(3) . .
O13 Gd2 C35 O10 172.4(5) . .
O13 Gd2 C35 C30 -94(2) . .
O14 Gd1 O1 C16 -44.8(4) 2_766 .
O14 Gd1 O5 C27 102.6(3) 2_766 .
O14 Gd1 O8 C27 -68.2(3) 2_766 .
O14 Gd1 O18 C28 79.5(14) 2_766 .
O14 Gd1 O23 C28 69.7(4) 2_766 2_666
O14 Gd1 C27 O5 -71.8(3) 2_766 .
O14 Gd1 C27 O8 110.0(3) 2_766 .
O14 Gd1 C27 C31 84(6) 2_766 .
O14 C16 C41 C4 160.3(4) . .
O14 C16 C41 C20 -21.5(6) . .
C15 C29 C38 C44 30.6(7) . .
C15 C29 C38 C52 -150.6(5) . .
C15 C29 C47 C12 0.6(7) . .
O17 Gd1 O1 C16 163.5(4) . .
O17 Gd1 O5 C27 -91.1(3) . .
O17 Gd1 O8 C27 78.1(3) . .
O17 Gd1 O18 C28 -72.9(14) . .
O17 Gd1 O23 C28 -132.1(4) . 2_666
O17 Gd1 C27 O5 81.8(3) . .
O17 Gd1 C27 O8 -96.4(3) . .
O17 Gd1 C27 C31 -122(6) . .
O18 Gd1 O1 C16 51.7(4) . .
O18 Gd1 O5 C27 177.0(3) . .
O18 Gd1 O8 C27 -176.5(3) . .
O18 Gd1 O23 C28 -29.0(4) . 2_666
O18 Gd1 C27 O5 -24(2) . .
O18 Gd1 C27 O8 157.9(18) . .
O18 Gd1 C27 C31 132(5) . .
C20 C36 C43 C45 29.2(7) . .
C20 C36 C43 C48 -151.8(5) . .
C21 C36 C43 C45 -150.4(5) . .
C21 C36 C43 C48 28.6(7) . .
O22 Gd2 O2 C6 165.7(3) 2_765 .
O22 Gd2 C6 O2 -15.9(3) 2_765 .
O22 Gd2 C6 O7 151.2(3) 2_765 .
O22 Gd2 C6 C34 -121.7(12) 2_765 .
O22 Gd2 O7 C6 -39.9(3) 2_765 .
O22 Gd2 O9 C19 74.1(5) 2_765 .
O22 Gd2 O10 C35 -96.6(3) 2_765 .
O22 Gd2 O13 C35 83.9(3) 2_765 .
O22 Gd2 C35 O10 79.1(3) 2_765 .
O22 Gd2 C35 O13 -93.3(3) 2_765 .
O22 Gd2 C35 C30 173(2) 2_765 .
O22 C19 C26 C4 -164.8(4) . .
O22 C19 C26 C21 17.6(7) . .
O23 Gd1 O1 C16 13.4(5) . .
O23 Gd1 O5 C27 39.6(3) . .
O23 Gd1 O8 C27 -144.2(3) . .
O23 Gd1 O18 C28 154.8(14) . .
O23 Gd1 C27 O5 -146.2(3) . .
O23 Gd1 C27 O8 35.5(3) . .
O23 Gd1 C27 C31 10(6) . .
O24 Gd2 O2 C6 -29.4(3) . .
O24 Gd2 C6 O2 153.3(3) . .
O24 Gd2 C6 O7 -39.7(3) . .
O24 Gd2 C6 C34 47.5(12) . .
O24 Gd2 O7 C6 137.2(3) . .
O24 Gd2 O9 C19 -132.6(5) . .
O24 Gd2 O10 C35 82.0(3) . .
O24 Gd2 O13 C35 -74.8(3) . .
O24 Gd2 C35 O10 -89.7(3) . .
O24 Gd2 C35 O13 97.9(3) . .
O24 Gd2 C35 C30 4(2) . .
N25 C49 C52 C38 0.3(9) . .
C26 C4 C41 C16 -179.8(4) . .
C26 C4 C41 C20 2.0(7) . .
C26 C19 O22 Gd2 -140.3(5) . 2_765
C26 C21 C36 C20 0.1(7) . .
C26 C21 C36 C43 179.7(4) . .
C27 Gd1 O1 C16 -125.8(4) . .
C27 Gd1 O18 C28 32(3) . .
C27 Gd1 O23 C28 147.9(4) . 2_666
C27 C31 C33 C39 -179.5(4) . 2_756
C27 C31 C39 C33 179.5(4) . 2_756
C28 C12 C47 C29 178.8(4) . .
C29 C15 C34 C6 -176.7(4) . .
C29 C15 C34 C11 0.4(7) . .
C29 C38 C44 C46 175.8(5) . .
C29 C38 C52 C49 -177.6(5) . .
O32 Gd1 O1 C16 118.1(3) . .
O32 Gd1 O5 C27 -47.2(3) . .
O32 Gd1 O8 C27 145.6(3) . .
O32 Gd1 O18 C28 -134.2(14) . .
O32 Gd1 O23 C28 -106.8(5) . 2_666
O32 Gd1 C27 O5 142.0(3) . .
O32 Gd1 C27 O8 -36.2(3) . .
O32 Gd1 C27 C31 -62(6) . .
C33 C31 C39 C33 0.6(8) . 2_756
C34 C6 O7 Gd2 -162.1(4) . .
C34 C11 C12 C28 -179.2(4) . .
C34 C11 C12 C47 -0.1(7) . .
C34 C15 C29 C38 -177.6(4) . .
C34 C15 C29 C47 -0.7(7) . .
C35 Gd2 O2 C6 -149.7(6) . .
C35 Gd2 C6 O2 162.7(4) . .
C35 Gd2 C6 O7 -30.2(6) . .
C35 Gd2 C6 C34 56.9(14) . .
C35 Gd2 O7 C6 166.8(3) . .
C35 Gd2 O9 C19 157.6(5) . .
C35 C30 C37 C40 176.1(5) . 2_755
C35 C30 C40 C37 -176.1(5) . 2_755
C36 C20 C41 C4 -0.1(7) . .
C36 C20 C41 C16 -178.3(4) . .
C36 C21 C26 C4 1.8(7) . .
C36 C21 C26 C19 179.4(4) . .
C36 C43 C45 C53 177.4(5) . .
C36 C43 C48 C42 -178.0(6) . .
C37 C30 C35 Gd2 -79(2) . .
C37 C30 C35 O10 10.3(7) . .
C37 C30 C35 O13 -168.0(5) . .
C37 C30 C40 C37 0.1(9) . 2_755
C38 C29 C47 C12 177.5(4) . .
C38 C44 C46 N25 3.6(9) . .
C39 C31 C33 C39 -0.6(8) . 2_756
C40 C30 C35 Gd2 98(2) . .
C40 C30 C35 O10 -173.5(5) . .
C40 C30 C35 O13 8.2(7) . .
C40 C30 C37 C40 -0.1(9) . 2_755
C41 C4 C26 C19 179.6(4) . .
C41 C4 C26 C21 -2.8(7) . .
C41 C20 C36 C21 -1.0(7) . .
C41 C20 C36 C43 179.4(4) . .
C42 N50 C53 C45 2.9(10) . .
C43 C45 C53 N50 -0.4(9) . .
C44 C38 C52 C49 1.3(8) . .
C45 C43 C48 C42 1.1(8) . .
C46 N25 C49 C52 -0.1(9) . .
C47 C12 C28 O18 -158.9(4) . .
C47 C12 C28 O23 23.3(7) . 2_666
C47 C29 C38 C44 -146.2(5) . .
C47 C29 C38 C52 32.6(7) . .
C48 C42 N50 C53 -3.5(10) . .
C48 C43 C45 C53 -1.6(8) . .
C49 N25 C46 C44 -1.9(9) . .
N50 C42 C48 C43 1.5(10) . .
C52 C38 C44 C46 -3.0(8) . .
