#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:11:07 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/23/7232341.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_7232341
loop_
_publ_author_name
'You, Li-Xin'
'Xie, Shi-Yu'
'Xia, Cheng-Cai'
'Wang, Shu-Ju'
'Xiong, Gang'
'He, Yong-Ke'
'Dragutan, Ileana'
'Dragutan, Valerian'
'Fedin, Vladimir P.'
'Sun, Ya-Guang'
_publ_section_title
;
 Unprecedented homochiral 3D lanthanide coordination polymers with
 triple-stranded helical architecture constructed from a rigid achiral
 aryldicarboxylate ligand
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1758
_journal_paper_doi               10.1039/C8CE01242C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C42 H30 Gd2 N6 O14, 4(O)'
_chemical_formula_sum            'C42 H42 Gd2 N6 O18'
_chemical_formula_weight         1232.30
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5494(9)
_cell_length_b                   17.5494(9)
_cell_length_c                   14.5562(10)
_cell_measurement_reflns_used    12175
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4483.0(4)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 50.2188
              2theta: 29.8411
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 50.2188
              2theta: 29.8411
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 50.2188
              2theta: 29.8411
;
_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      0.042039
_diffrn_orient_matrix_UB_12      -0.013104
_diffrn_orient_matrix_UB_13      0.036165
_diffrn_orient_matrix_UB_21      -0.034067
_diffrn_orient_matrix_UB_22      0.012196
_diffrn_orient_matrix_UB_23      0.044019
_diffrn_orient_matrix_UB_31      -0.021537
_diffrn_orient_matrix_UB_32      -0.065221
_diffrn_orient_matrix_UB_33      0.001402
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.030
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Flack x determined using 3222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.078(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0269P)²+64.0812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7371
_reflns_number_total             7869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01242c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 7232339--7232346.cif.
;
_cod_original_cell_volume        4483.0(6)
_cod_database_code               7232341
_shelx_shelxl_version_number     2016/6
_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   0.584
_shelx_estimated_absorpt_t_min   0.584
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 N5(H5), N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C23(H23A,H23B), C37(H37A,H37B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C14(H14), C13(H13), C21(H21), C17(H17), C19(H19), C6(H6),
 C8(H8), C3(H3), C35(H35), C33(H33), C31(H31), N3(H3A), C28(H28), C27(H27),
 C26(H26), C25(H25), C39(H39), C40(H40), C41(H41), C42(H42)
3.d Fitted hexagon refined as free rotating group:
 N2(C12,C11,C10,C14,C13), C20(C21,C16,C17,C18,C19), C4(C6,C7,C8,C2,C3),
 C35(C34,C33,C32,C31,C30), C24(C28,C27,N4,C26,C25), C39(C40,N6,C41,C42,C38)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Gd1 Gd 0.09450(4) 0.08801(4) 0.18101(5) 0.01694(19) Uani 1 1 d . .
Gd2 Gd 0.53264(4) 0.37885(4) 0.04136(5) 0.01441(18) Uani 1 1 d . .
N2 N 0.2100(9) 0.8285(8) 0.1941(9) 0.050(5) Uani 1 1 d . .
C12 C 0.1948(10) 0.7533(8) 0.2178(7) 0.057(7) Uani 1 1 d G .
H12 H 0.198455 0.737816 0.278736 0.068 Uiso 1 1 calc R .
C11 C 0.1742(10) 0.7011(6) 0.1503(10) 0.054(6) Uani 1 1 d G .
H11 H 0.164028 0.650788 0.166170 0.065 Uiso 1 1 calc R .
C10 C 0.1687(9) 0.7242(8) 0.0592(8) 0.040(5) Uani 1 1 d G .
C14 C 0.1839(10) 0.7994(8) 0.0356(7) 0.059(7) Uani 1 1 d G .
H14 H 0.180232 0.814852 -0.025406 0.071 Uiso 1 1 calc R .
C13 C 0.2045(10) 0.8516(6) 0.1030(10) 0.060(7) Uani 1 1 d G .
H13 H 0.214658 0.901880 0.087159 0.072 Uiso 1 1 calc R .
O1 O 0.5092(8) 0.5928(9) -0.2299(9) 0.036(3) Uani 1 1 d . .
O12 O -0.1357(8) -0.0433(9) 0.5421(10) 0.042(4) Uani 1 1 d . .
O2 O 0.4096(7) 0.6209(8) -0.3170(9) 0.031(3) Uani 1 1 d . .
O5 O 0.5428(8) 0.2391(7) 0.0521(10) 0.035(3) Uani 1 1 d . .
O13 O 0.6412(7) 0.3392(7) -0.0332(8) 0.024(3) Uani 1 1 d . .
O9 O -0.0322(8) 0.0953(9) 0.1573(10) 0.040(4) Uani 1 1 d . .
C22 C -0.1004(12) -0.0378(11) 0.4656(13) 0.027(4) Uani 1 1 d . .
O10 O -0.1359(8) 0.0708(9) 0.0757(8) 0.037(3) Uani 1 1 d . .
O6 O 0.4410(8) 0.2967(7) 0.1019(9) 0.031(3) Uani 1 1 d . .
O3 O 0.4374(8) 0.4621(8) 0.0716(9) 0.031(3) Uani 1 1 d . .
O4 O 0.3543(8) 0.5286(7) 0.1553(8) 0.031(3) Uani 1 1 d . .
O8 O 0.2156(7) 0.0322(7) 0.2175(9) 0.030(3) Uani 1 1 d . .
O7 O 0.2120(7) 0.1545(7) 0.1881(10) 0.031(3) Uani 1 1 d . .
O14 O 0.0781(9) 0.2031(8) 0.0996(10) 0.037(3) Uani 1 1 d . .
O11 O -0.0335(8) -0.0588(8) 0.4557(9) 0.031(3) Uani 1 1 d . .
C20 C -0.1424(6) 0.0000(7) 0.3898(6) 0.026(4) Uani 1 1 d . .
C21 C -0.1043(5) 0.0191(7) 0.3094(7) 0.025(4) Uani 1 1 d G .
H21 H -0.052194 0.010156 0.304257 0.030 Uiso 1 1 calc R .
C16 C -0.1439(6) 0.0516(7) 0.2365(6) 0.023(4) Uani 1 1 d G .
C17 C -0.2217(6) 0.0649(7) 0.2442(6) 0.028(4) Uani 1 1 d G .
H17 H -0.248240 0.086628 0.195434 0.034 Uiso 1 1 calc R .
C18 C -0.2599(5) 0.0458(8) 0.3246(8) 0.031(4) Uani 1 1 d G .
C19 C -0.2203(6) 0.0133(7) 0.3974(6) 0.026(4) Uani 1 1 d G .
H19 H -0.245793 0.000514 0.451208 0.031 Uiso 1 1 calc R .
C5 C 0.4395(11) 0.6040(10) -0.2410(12) 0.023(4) Uani 1 1 d . .
C36 C 0.2500(11) 0.0921(10) 0.1923(12) 0.027(4) Uani 1 1 d . .
C4 C 0.3863(5) 0.5986(7) -0.1587(6) 0.023(4) Uani 1 1 d . .
C6 C 0.3145(6) 0.6319(6) -0.1616(6) 0.023(4) Uani 1 1 d G .
H6 H 0.298465 0.657225 -0.214262 0.028 Uiso 1 1 calc R .
C7 C 0.2666(5) 0.6272(7) -0.0857(7) 0.027(4) Uani 1 1 d G .
C8 C 0.2905(6) 0.5893(7) -0.0070(6) 0.026(4) Uani 1 1 d G U
H8 H 0.258505 0.586232 0.043732 0.031 Uiso 1 1 calc R .
C2 C 0.3624(6) 0.5561(7) -0.0041(6) 0.027(4) Uani 1 1 d G .
C3 C 0.4103(5) 0.5607(7) -0.0800(7) 0.022(4) Uani 1 1 d G .
H3 H 0.458347 0.538445 -0.078081 0.027 Uiso 1 1 calc R .
C35 C 0.3672(6) 0.1599(5) 0.1438(9) 0.028(4) Uani 1 1 d . .
H35 H 0.342301 0.205604 0.155657 0.034 Uiso 1 1 calc R .
C34 C 0.3308(5) 0.0910(6) 0.1612(9) 0.026(4) Uani 1 1 d G .
C33 C 0.3681(7) 0.0227(5) 0.1434(9) 0.035(5) Uani 1 1 d G .
H33 H 0.343726 -0.023365 0.155121 0.042 Uiso 1 1 calc R .
C32 C 0.4417(7) 0.0232(5) 0.1082(10) 0.032(4) Uani 1 1 d G .
C31 C 0.4781(5) 0.0921(6) 0.0908(9) 0.030(4) Uani 1 1 d G .
H31 H 0.527334 0.092407 0.067236 0.035 Uiso 1 1 calc R .
C30 C 0.4408(6) 0.1604(5) 0.1086(9) 0.025(4) Uani 1 1 d G .
C1 C 0.3870(10) 0.5117(10) 0.0796(12) 0.021(4) Uani 1 1 d . .
C29 C 0.4789(9) 0.2350(10) 0.0872(11) 0.022(4) Uani 1 1 d . .
N3 N -0.3366(10) 0.0626(12) 0.3359(13) 0.047(5) Uani 1 1 d . .
H3A H -0.361288 0.040350 0.379351 0.056 Uiso 1 1 calc R .
C15 C -0.0999(11) 0.0751(10) 0.1514(12) 0.023(4) Uani 1 1 d . .
N5 N 0.4842(11) -0.0432(9) 0.0947(14) 0.047(5) Uani 1 1 d . .
H5 H 0.519103 -0.035076 0.054388 0.057 Uiso 1 1 d R .
C24 C -0.4536(7) 0.1345(10) 0.3195(11) 0.040(5) Uani 1 1 d . .
C28 C -0.4739(9) 0.2101(8) 0.3340(13) 0.070(8) Uani 1 1 d G .
H28 H -0.439500 0.248885 0.320828 0.084 Uiso 1 1 calc R .
C27 C -0.5457(10) 0.2277(7) 0.3682(12) 0.072(9) Uani 1 1 d G .
H27 H -0.559366 0.278324 0.377910 0.086 Uiso 1 1 calc R .
N4 N -0.5972(7) 0.1698(10) 0.3879(11) 0.059(6) Uani 1 1 d G .
C26 C -0.5768(7) 0.0942(9) 0.3735(12) 0.061(7) Uani 1 1 d G .
H26 H -0.611251 0.055425 0.386647 0.073 Uiso 1 1 calc R .
C25 C -0.5050(8) 0.0766(7) 0.3393(11) 0.052(6) Uani 1 1 d G .
H25 H -0.491385 0.025983 0.329564 0.063 Uiso 1 1 calc R .
N1 N 0.1931(11) 0.6588(12) -0.0926(11) 0.047(5) Uani 1 1 d . .
H1 H 0.195503 0.702177 -0.120073 0.056 Uiso 1 1 d R .
C39 C 0.4383(9) -0.1328(7) 0.2546(10) 0.060(7) Uani 1 1 d . .
H39 H 0.459009 -0.084296 0.261017 0.072 Uiso 1 1 calc R .
C40 C 0.4171(10) -0.1740(9) 0.3321(8) 0.053(6) Uani 1 1 d G .
H40 H 0.423764 -0.153156 0.390264 0.063 Uiso 1 1 calc R .
N6 N 0.3861(9) -0.2465(8) 0.3226(8) 0.058(6) Uani 1 1 d G .
C41 C 0.3762(10) -0.2777(7) 0.2356(10) 0.056(7) Uani 1 1 d G .
H41 H 0.355442 -0.326131 0.229229 0.067 Uiso 1 1 calc R .
C42 C 0.3973(10) -0.2364(8) 0.1582(8) 0.058(7) Uani 1 1 d G .
H42 H 0.390687 -0.257273 0.099982 0.070 Uiso 1 1 calc R .
C38 C 0.4283(9) -0.1640(8) 0.1677(8) 0.043(5) Uani 1 1 d G .
C9 C 0.1422(13) 0.6656(15) -0.0144(16) 0.047(6) Uani 1 1 d . .
H9A H 0.137330 0.616001 0.014472 0.056 Uiso 1 1 calc R .
H9B H 0.092119 0.680356 -0.036315 0.056 Uiso 1 1 calc R .
C23 C -0.3763(13) 0.1153(17) 0.2787(18) 0.060(7) Uani 1 1 d . .
H23A H -0.383120 0.093331 0.218123 0.072 Uiso 1 1 calc R .
H23B H -0.346453 0.161473 0.272298 0.072 Uiso 1 1 calc R .
C37 C 0.4494(17) -0.1180(13) 0.0796(17) 0.056(7) Uani 1 1 d . .
H37A H 0.484287 -0.148532 0.043254 0.067 Uiso 1 1 calc R .
H37B H 0.403487 -0.111017 0.043562 0.067 Uiso 1 1 calc R .
O16 O 0.1796(11) 0.2961(11) 0.3006(16) 0.072(5) Uani 1 1 d . .
O15 O 0.2509(11) 0.1957(14) 0.4431(19) 0.093(7) Uani 1 1 d . .
O18 O -0.0784(13) 0.2297(13) 0.3085(18) 0.096(8) Uani 1 1 d . .
O17 O 0.0188(15) 0.3516(13) 0.290(2) 0.106(9) Uani 1 1 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
O12 Gd1 O10 171.9(5) 3_554 4
O12 Gd1 O8 77.0(5) 3_554 .
O12 Gd1 O7 86.1(5) 3_554 .
O12 Gd1 O14 83.6(5) 3_554 .
O12 Gd1 C36 75.3(5) 3_554 .
O9 Gd1 O12 101.3(5) . 3_554
O9 Gd1 O10 86.7(5) . 4
O9 Gd1 O8 158.6(5) . .
O9 Gd1 O7 146.8(5) . .
O9 Gd1 O14 75.8(5) . .
O9 Gd1 C36 172.8(5) . .
O10 Gd1 O8 96.1(5) 4 .
O10 Gd1 O7 86.4(5) 4 .
O10 Gd1 O14 97.2(5) 4 .
O10 Gd1 C36 96.6(5) 4 .
O8 Gd1 C36 27.6(5) . .
O7 Gd1 O8 54.7(4) . .
O7 Gd1 C36 28.0(5) . .
O14 Gd1 O8 124.7(5) . .
O14 Gd1 O7 72.9(5) . .
O14 Gd1 C36 97.4(5) . .
O11 Gd1 O12 84.5(5) 2_554 3_554
O11 Gd1 O9 78.7(5) 2_554 .
O11 Gd1 O10 98.6(5) 2_554 4
O11 Gd1 O8 79.9(5) 2_554 .
O11 Gd1 O7 134.5(5) 2_554 .
O11 Gd1 O14 149.0(5) 2_554 .
O11 Gd1 C36 107.0(5) 2_554 .
O1 Gd2 O2 85.1(5) 4_565 3_665
O1 Gd2 O5 147.5(5) 4_565 .
O1 Gd2 O13 79.1(5) 4_565 .
O1 Gd2 O6 156.1(5) 4_565 .
O1 Gd2 O3 79.0(5) 4_565 .
O1 Gd2 O4 105.3(5) 4_565 2_654
O1 Gd2 C29 170.3(5) 4_565 .
O2 Gd2 O5 85.0(5) 3_665 .
O2 Gd2 O13 93.3(5) 3_665 .
O2 Gd2 O6 88.1(5) 3_665 .
O2 Gd2 C29 86.3(5) 3_665 .
O5 Gd2 C29 26.4(4) . .
O13 Gd2 O5 70.7(4) . .
O13 Gd2 O6 124.2(4) . .
O13 Gd2 C29 96.9(5) . .
O6 Gd2 O5 53.9(4) . .
O6 Gd2 C29 27.5(5) . .
O3 Gd2 O2 98.6(5) . 3_665
O3 Gd2 O5 133.1(5) . .
O3 Gd2 O13 154.0(5) . .
O3 Gd2 O6 79.4(5) . .
O3 Gd2 O4 86.8(5) . 2_654
O3 Gd2 C29 106.8(5) . .
O4 Gd2 O2 169.0(5) 2_654 3_665
O4 Gd2 O5 84.4(5) 2_654 .
O4 Gd2 O13 85.6(5) 2_654 .
O4 Gd2 O6 83.5(5) 2_654 .
O4 Gd2 C29 83.0(5) 2_654 .
C12 N2 C13 120.0 . .
N2 C12 H12 120.0 . .
C11 C12 N2 120.0 . .
C11 C12 H12 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C11 C10 C14 120.0 . .
C11 C10 C9 119.0(13) . .
C14 C10 C9 120.9(13) . .
C10 C14 H14 120.0 . .
C13 C14 C10 120.0 . .
C13 C14 H14 120.0 . .
N2 C13 H13 120.0 . .
C14 C13 N2 120.0 . .
C14 C13 H13 120.0 . .
C5 O1 Gd2 161.1(13) . 2_654
C22 O12 Gd1 130.0(13) . 3
C5 O2 Gd2 127.2(12) . 3_664
C29 O5 Gd2 91.1(10) . .
C15 O9 Gd1 159.6(13) . .
O12 C22 C20 116.1(17) . .
O11 C22 O12 122.7(17) . .
O11 C22 C20 121.1(16) . .
C15 O10 Gd1 126.9(12) . 2_554
C29 O6 Gd2 95.8(10) . .
C1 O3 Gd2 173.2(12) . .
C1 O4 Gd2 123.5(11) . 4_565
C36 O8 Gd1 91.1(11) . .
C36 O7 Gd1 92.0(10) . .
C22 O11 Gd1 177.3(13) . 4
C21 C20 C22 119.6(10) . .
C21 C20 C19 120.0 . .
C19 C20 C22 120.3(10) . .
C20 C21 H21 120.0 . .
C16 C21 C20 120.0 . .
C16 C21 H21 120.0 . .
C21 C16 C17 120.0 . .
C21 C16 C15 118.6(9) . .
C17 C16 C15 121.3(9) . .
C16 C17 H17 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 120.0 . .
N3 C18 C17 121.1(10) . .
N3 C18 C19 118.8(10) . .
C20 C19 H19 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
O1 C5 O2 123.9(16) . .
O1 C5 C4 119.3(15) . .
O2 C5 C4 116.8(15) . .
O8 C36 Gd1 61.3(9) . .
O8 C36 O7 118.2(17) . .
O8 C36 C34 122.1(16) . .
O7 C36 Gd1 60.1(9) . .
O7 C36 C34 119.5(15) . .
C34 C36 Gd1 158.8(12) . .
C6 C4 C5 120.4(9) . .
C6 C4 C3 120.0 . .
C3 C4 C5 119.6(9) . .
C4 C6 H6 120.0 . .
C4 C6 C7 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 N1 118.3(9) . .
C8 C7 N1 121.6(9) . .
C7 C8 H8 120.0 . .
C2 C8 C7 120.0 . .
C2 C8 H8 120.0 . .
C8 C2 C3 120.0 . .
C8 C2 C1 120.0(9) . .
C3 C2 C1 119.9(9) . .
C4 C3 H3 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C34 C35 H35 120.0 . .
C34 C35 C30 120.0 . .
C30 C35 H35 120.0 . .
C35 C34 C36 118.8(10) . .
C33 C34 C36 121.0(10) . .
C33 C34 C35 120.0 . .
C34 C33 H33 120.0 . .
C34 C33 C32 120.0 . .
C32 C33 H33 120.0 . .
C33 C32 N5 122.9(11) . .
C31 C32 C33 120.0 . .
C31 C32 N5 117.0(11) . .
C32 C31 H31 120.0 . .
C32 C31 C30 120.0 . .
C30 C31 H31 120.0 . .
C35 C30 C29 119.7(9) . .
C31 C30 C35 120.0 . .
C31 C30 C29 120.3(9) . .
O3 C1 O4 124.1(16) . .
O3 C1 C2 119.3(14) . .
O4 C1 C2 116.6(14) . .
O5 C29 Gd2 62.5(9) . .
O5 C29 O6 119.2(16) . .
O5 C29 C30 122.7(14) . .
O6 C29 Gd2 56.7(9) . .
O6 C29 C30 117.9(14) . .
C30 C29 Gd2 173.3(10) . .
C18 N3 H3A 118.6 . .
C18 N3 C23 122.8(16) . .
C23 N3 H3A 118.6 . .
O9 C15 O10 123.4(17) . .
O9 C15 C16 120.6(15) . .
O10 C15 C16 116.0(15) . .
C32 N5 H5 109.8 . .
C32 N5 C37 123.1(18) . .
C37 N5 H5 110.0 . .
C28 C24 C25 120.0 . .
C28 C24 C23 120.1(15) . .
C25 C24 C23 119.9(15) . .
C24 C28 H28 120.0 . .
C24 C28 C27 120.0 . .
C27 C28 H28 120.0 . .
C28 C27 H27 120.0 . .
C28 C27 N4 120.0 . .
N4 C27 H27 120.0 . .
C26 N4 C27 120.0 . .
N4 C26 H26 120.0 . .
C25 C26 N4 120.0 . .
C25 C26 H26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C7 N1 H1 109.6 . .
C7 N1 C9 122.7(16) . .
C9 N1 H1 108.9 . .
C40 C39 H39 120.0 . .
C40 C39 C38 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 H40 120.0 . .
N6 C40 C39 120.0 . .
N6 C40 H40 120.0 . .
C41 N6 C40 120.0 . .
N6 C41 H41 120.0 . .
N6 C41 C42 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 H42 120.0 . .
C38 C42 C41 120.0 . .
C38 C42 H42 120.0 . .
C39 C38 C37 121.0(13) . .
C42 C38 C39 120.0 . .
C42 C38 C37 118.9(14) . .
C10 C9 H9A 108.7 . .
C10 C9 H9B 108.7 . .
N1 C9 C10 114.2(19) . .
N1 C9 H9A 108.7 . .
N1 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
N3 C23 C24 110.6(18) . .
N3 C23 H23A 109.5 . .
N3 C23 H23B 109.5 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
N5 C37 C38 116(2) . .
N5 C37 H37A 108.3 . .
N5 C37 H37B 108.3 . .
C38 C37 H37A 108.3 . .
C38 C37 H37B 108.3 . .
H37A C37 H37B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12 2.286(14) 3_554
Gd1 O9 2.253(14) .
Gd1 O10 2.306(12) 4
Gd1 O8 2.399(13) .
Gd1 O7 2.371(11) .
Gd1 O14 2.360(14) .
Gd1 O11 2.251(13) 2_554
Gd1 C36 2.735(18) .
Gd2 O1 2.252(14) 4_565
Gd2 O2 2.298(13) 3_665
Gd2 O5 2.463(12) .
Gd2 O13 2.300(11) .
Gd2 O6 2.333(12) .
Gd2 O3 2.263(13) .
Gd2 O4 2.294(12) 2_654
Gd2 C29 2.776(18) .
N2 C12 1.3900 .
N2 C13 1.3900 .
C12 H12 0.9300 .
C12 C11 1.3900 .
C11 H11 0.9300 .
C11 C10 1.3900 .
C10 C14 1.3900 .
C10 C9 1.56(3) .
C14 H14 0.9300 .
C14 C13 1.3900 .
C13 H13 0.9300 .
O1 C5 1.25(2) .
O12 C22 1.28(2) .
O2 C5 1.26(2) .
O5 C29 1.23(2) .
O9 C15 1.24(2) .
C22 O11 1.24(2) .
C22 C20 1.48(2) .
O10 C15 1.27(2) .
O6 C29 1.29(2) .
O3 C1 1.25(2) .
O4 C1 1.28(2) .
O8 C36 1.27(2) .
O7 C36 1.28(2) .
C20 C21 1.3900 .
C20 C19 1.3900 .
C21 H21 0.9300 .
C21 C16 1.3900 .
C16 C17 1.3900 .
C16 C15 1.517(18) .
C17 H17 0.9300 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 N3 1.389(19) .
C19 H19 0.9300 .
C5 C4 1.521(19) .
C36 C34 1.49(2) .
C4 C6 1.3900 .
C4 C3 1.3900 .
C6 H6 0.9300 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C7 N1 1.408(19) .
C8 H8 0.9300 .
C8 C2 1.3900 .
C2 C3 1.3900 .
C2 C1 1.509(18) .
C3 H3 0.9300 .
C35 H35 0.9300 .
C35 C34 1.3900 .
C35 C30 1.3900 .
C34 C33 1.3900 .
C33 H33 0.9300 .
C33 C32 1.3900 .
C32 C31 1.3900 .
C32 N5 1.398(18) .
C31 H31 0.9300 .
C31 C30 1.3900 .
C30 C29 1.502(19) .
N3 H3A 0.8600 .
N3 C23 1.43(3) .
N5 H5 0.8600 .
N5 C37 1.47(3) .
C24 C28 1.3900 .
C24 C25 1.3900 .
C24 C23 1.52(2) .
C28 H28 0.9300 .
C28 C27 1.3900 .
C27 H27 0.9300 .
C27 N4 1.3900 .
N4 C26 1.3900 .
C26 H26 0.9300 .
C26 C25 1.3900 .
C25 H25 0.9300 .
N1 H1 0.8601 .
N1 C9 1.45(3) .
C39 H39 0.9300 .
C39 C40 1.3900 .
C39 C38 1.3900 .
C40 H40 0.9300 .
C40 N6 1.3900 .
N6 C41 1.3900 .
C41 H41 0.9300 .
C41 C42 1.3900 .
C42 H42 0.9300 .
C42 C38 1.3900 .
C38 C37 1.56(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
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
Gd1 O12 C22 O11 1(3) 3
Gd1 O12 C22 C20 -175.2(11) 3
Gd1 O9 C15 O10 -111(4) .
Gd1 O9 C15 C16 68(4) .
Gd1 O10 C15 O9 2(3) 2_554
Gd1 O10 C15 C16 -176.2(10) 2_554
Gd1 O8 C36 O7 19.9(17) .
Gd1 O8 C36 C34 -155.7(15) .
Gd1 O7 C36 O8 -20.1(17) .
Gd1 O7 C36 C34 155.5(14) .
Gd1 C36 C34 C35 94(3) .
Gd1 C36 C34 C33 -82(3) .
Gd2 O1 C5 O2 -104(4) 2_654
Gd2 O1 C5 C4 77(4) 2_654
Gd2 O2 C5 O1 9(3) 3_664
Gd2 O2 C5 C4 -172.4(9) 3_664
Gd2 O5 C29 O6 -0.8(17) .
Gd2 O5 C29 C30 175.2(14) .
Gd2 O6 C29 O5 0.9(18) .
Gd2 O6 C29 C30 -175.3(12) .
Gd2 O4 C1 O3 -2(2) 4_565
Gd2 O4 C1 C2 178.2(10) 4_565
N2 C12 C11 C10 0.0 .
C12 N2 C13 C14 0.0 .
C12 C11 C10 C14 0.0 .
C12 C11 C10 C9 -177.4(15) .
C11 C10 C14 C13 0.0 .
C11 C10 C9 N1 -127.3(17) .
C10 C14 C13 N2 0.0 .
C14 C10 C9 N1 55(2) .
C13 N2 C12 C11 0.0 .
O1 C5 C4 C6 160.9(13) .
O1 C5 C4 C3 -19(2) .
O12 C22 C20 C21 169.8(13) .
O12 C22 C20 C19 -13(2) .
O2 C5 C4 C6 -18.2(19) .
O2 C5 C4 C3 162.4(12) .
C22 C20 C21 C16 177.3(13) .
C22 C20 C19 C18 -177.3(13) .
O8 C36 C34 C35 -173.3(14) .
O8 C36 C34 C33 11(2) .
O7 C36 C34 C35 11(2) .
O7 C36 C34 C33 -164.2(13) .
O11 C22 C20 C21 -7(2) .
O11 C22 C20 C19 170.8(14) .
C20 C21 C16 C17 0.0 .
C20 C21 C16 C15 177.2(13) .
C21 C20 C19 C18 0.0 .
C21 C16 C17 C18 0.0 .
C21 C16 C15 O9 -30(2) .
C21 C16 C15 O10 148.8(13) .
C16 C17 C18 C19 0.0 .
C16 C17 C18 N3 176.2(16) .
C17 C16 C15 O9 147.6(14) .
C17 C16 C15 O10 -34.0(19) .
C17 C18 C19 C20 0.0 .
C17 C18 N3 C23 -16(3) .
C18 N3 C23 C24 -167.9(19) .
C19 C20 C21 C16 0.0 .
C19 C18 N3 C23 161(2) .
C5 C4 C6 C7 -179.4(12) .
C5 C4 C3 C2 179.4(12) .
C36 C34 C33 C32 175.4(13) .
C4 C6 C7 C8 0.0 .
C4 C6 C7 N1 -177.4(15) .
C6 C4 C3 C2 0.0 .
C6 C7 C8 C2 0.0 .
C6 C7 N1 C9 -172.1(17) .
C7 C8 C2 C3 0.0 .
C7 C8 C2 C1 -177.1(13) .
C7 N1 C9 C10 68(3) .
C8 C7 N1 C9 11(3) .
C8 C2 C3 C4 0.0 .
C8 C2 C1 O3 155.9(13) .
C8 C2 C1 O4 -24.6(19) .
C3 C4 C6 C7 0.0 .
C3 C2 C1 O3 -21(2) .
C3 C2 C1 O4 158.3(12) .
C35 C34 C33 C32 0.0 .
C35 C30 C29 O5 -176.7(14) .
C35 C30 C29 O6 -0.6(19) .
C34 C35 C30 C31 0.0 .
C34 C35 C30 C29 178.2(13) .
C34 C33 C32 C31 0.0 .
C34 C33 C32 N5 175.5(16) .
C33 C32 C31 C30 0.0 .
C33 C32 N5 C37 26(3) .
C32 C31 C30 C35 0.0 .
C32 C31 C30 C29 -178.2(13) .
C32 N5 C37 C38 -86(3) .
C31 C32 N5 C37 -158.7(17) .
C31 C30 C29 O5 1(2) .
C31 C30 C29 O6 177.5(12) .
C30 C35 C34 C36 -175.5(13) .
C30 C35 C34 C33 0.0 .
C1 C2 C3 C4 177.1(13) .
N3 C18 C19 C20 -176.2(15) .
C15 C16 C17 C18 -177.1(13) .
N5 C32 C31 C30 -175.8(15) .
C24 C28 C27 N4 0.0 .
C28 C24 C25 C26 0.0 .
C28 C24 C23 N3 126(2) .
C28 C27 N4 C26 0.0 .
C27 N4 C26 C25 0.0 .
N4 C26 C25 C24 0.0 .
C25 C24 C28 C27 0.0 .
C25 C24 C23 N3 -56(3) .
N1 C7 C8 C2 177.3(15) .
C39 C40 N6 C41 0.0 .
C39 C38 C37 N5 4(3) .
C40 C39 C38 C42 0.0 .
C40 C39 C38 C37 178.3(18) .
C40 N6 C41 C42 0.0 .
N6 C41 C42 C38 0.0 .
C41 C42 C38 C39 0.0 .
C41 C42 C38 C37 -178.3(17) .
C42 C38 C37 N5 -178.0(16) .
C38 C39 C40 N6 0.0 .
C9 C10 C14 C13 177.4(16) .
C23 C24 C28 C27 177.6(17) .
C23 C24 C25 C26 -177.6(17) .
