#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/22/7002236.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_7002236
loop_
_publ_author_name
'Fang, Ming'
'Zhao, Bin'
'Zuo, Ya'
'Chen, Jun'
'Shi, Wei'
'Liang, Jing'
'Cheng, Peng'
_publ_section_title
;
 Unique two-fold interpenetration of 3D microporous 3d--4f
 heterometal--organic frameworks (HMOF) based on a rigid ligand
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7765
_journal_page_last               7770
_journal_paper_doi               10.1039/b903737c
_journal_year                    2009
_chemical_formula_sum            'C36 H31.5 Cu1.5 Gd N6 O18.75'
_chemical_formula_weight         1100.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.110(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1360(17)
_cell_length_b                   12.4100(9)
_cell_length_c                   26.8552(13)
_cell_measurement_reflns_used    8826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9163
_cell_measurement_theta_min      1.6380
_cell_volume                     7915.5(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29444
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.2400
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         1.876
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.000071(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+81.8916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                6527
_reflns_number_total             7040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B903737C.txt
_cod_data_source_block           r70726d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C36 H31.50 Cu1.50 Gd N6 O18.75'
_cod_database_code               7002236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Gd1 Gd 0.373315(6) 0.215076(12) 0.454617(5) 0.01026(4) Uani 1 1 d . . .
Cu1 Cu 0.747173(15) 0.20973(3) 0.634592(14) 0.01215(9) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.25069(5) 0.2500 0.01845(13) Uani 1 2 d S . .
C1 C 0.68209(12) 0.3472(3) 0.67989(11) 0.0136(7) Uani 1 1 d . . .
C2 C 0.67234(12) 0.4265(3) 0.71227(12) 0.0144(7) Uani 1 1 d . . .
H2 H 0.6370 0.4581 0.7044 0.017 Uiso 1 1 d R . .
C3 C 0.71620(12) 0.4577(3) 0.75676(11) 0.0140(7) Uani 1 1 d . . .
C4 C 0.76766(12) 0.4055(3) 0.76892(12) 0.0155(7) Uani 1 1 d . . .
H4 H 0.7965 0.4210 0.8000 0.019 Uiso 1 1 d R . .
C5 C 0.77512(13) 0.3302(3) 0.73414(12) 0.0162(7) Uani 1 1 d . . .
H5 H 0.8100 0.2969 0.7417 0.019 Uiso 1 1 d R . .
C6 C 0.63770(13) 0.3029(3) 0.63308(12) 0.0147(7) Uani 1 1 d . . .
C7 C 0.58129(12) 0.3286(3) 0.62118(12) 0.0149(7) Uani 1 1 d . . .
H7 H 0.5701 0.3802 0.6409 0.018 Uiso 1 1 d R . .
C8 C 0.54152(13) 0.2768(3) 0.57975(12) 0.0167(8) Uani 1 1 d . . .
C9 C 0.56005(13) 0.1990(3) 0.55164(12) 0.0192(8) Uani 1 1 d . . .
H9 H 0.5344 0.1615 0.5241 0.023 Uiso 1 1 d R . .
C10 C 0.61714(13) 0.1787(3) 0.56535(12) 0.0181(8) Uani 1 1 d . . .
H10 H 0.6293 0.1270 0.5464 0.022 Uiso 1 1 d R . .
C11 C 0.70948(13) 0.5506(3) 0.79013(12) 0.0172(8) Uani 1 1 d . . .
C12 C 0.47902(13) 0.3008(3) 0.56614(12) 0.0190(8) Uani 1 1 d . . .
C13 C 0.11093(12) 0.3191(3) 0.25670(12) 0.0139(7) Uani 1 1 d . . .
C14 C 0.16934(12) 0.3311(3) 0.27709(12) 0.0151(7) Uani 1 1 d . . .
H14 H 0.1883 0.3721 0.2593 0.018 Uiso 1 1 d R . .
C15 C 0.19858(13) 0.2806(3) 0.32439(12) 0.0149(7) Uani 1 1 d . . .
C16 C 0.16885(14) 0.2196(3) 0.34945(13) 0.0197(8) Uani 1 1 d . . .
H16 H 0.1877 0.1855 0.3812 0.024 Uiso 1 1 d R . .
C17 C 0.11158(14) 0.2093(3) 0.32715(13) 0.0212(8) Uani 1 1 d . . .
H17 H 0.0921 0.1673 0.3441 0.025 Uiso 1 1 d R . .
C18 C 0.07491(12) 0.3736(3) 0.20762(12) 0.0152(7) Uani 1 1 d . . .
C19 C 0.09612(12) 0.4388(3) 0.17700(12) 0.0152(7) Uani 1 1 d . . .
H19 H 0.1348 0.4479 0.1853 0.018 Uiso 1 1 d R . .
C20 C 0.05917(12) 0.4912(3) 0.13366(12) 0.0161(7) Uani 1 1 d . . .
C21 C 0.00175(13) 0.4740(3) 0.12189(13) 0.0212(8) Uani 1 1 d . . .
H21 H -0.0240 0.5081 0.0932 0.025 Uiso 1 1 d R . .
C22 C -0.01622(13) 0.4055(3) 0.15351(13) 0.0226(9) Uani 1 1 d . . .
H22 H -0.0546 0.3930 0.1450 0.027 Uiso 1 1 d R . .
C23 C 0.26159(13) 0.2939(3) 0.34941(12) 0.0169(8) Uani 1 1 d . . .
C24 C 0.08198(12) 0.5659(3) 0.10130(11) 0.0147(7) Uani 1 1 d . . .
C25 C 0.30658(12) -0.1941(3) 0.57210(11) 0.0141(7) Uani 1 1 d . . .
C26 C 0.33183(13) -0.1190(3) 0.54889(12) 0.0167(7) Uani 1 1 d . . .
H26 H 0.3567 -0.1410 0.5317 0.020 Uiso 1 1 d R . .
C27 C 0.31959(12) -0.0105(3) 0.55159(12) 0.0150(7) Uani 1 1 d . . .
C28 C 0.28442(13) 0.0193(3) 0.57957(12) 0.0171(8) Uani 1 1 d . . .
H28 H 0.2746 0.0912 0.5811 0.021 Uiso 1 1 d R . .
C29 C 0.26425(13) -0.0581(3) 0.60513(12) 0.0176(8) Uani 1 1 d . . .
H29 H 0.2431 -0.0368 0.6260 0.021 Uiso 1 1 calc R . .
C30 C 0.30919(13) -0.3123(3) 0.56390(12) 0.0149(7) Uani 1 1 d . . .
C31 C 0.33875(13) -0.3593(3) 0.53424(12) 0.0185(8) Uani 1 1 d . . .
H31 H 0.3613 -0.3171 0.5206 0.022 Uiso 1 1 d R . .
C32 C 0.33446(13) -0.4694(3) 0.52478(12) 0.0186(8) Uani 1 1 d . . .
C33 C 0.30050(13) -0.5297(3) 0.54623(12) 0.0174(8) Uani 1 1 d . . .
H33 H 0.2958 -0.6033 0.5398 0.021 Uiso 1 1 d R . .
C34 C 0.27389(13) -0.4786(3) 0.57711(12) 0.0161(8) Uani 1 1 d . . .
H34 H 0.2524 -0.5194 0.5924 0.019 Uiso 1 1 d R . .
C35 C 0.34072(13) 0.0710(3) 0.52057(12) 0.0162(8) Uani 1 1 d . . .
C36 C 0.36608(15) -0.5214(3) 0.49168(13) 0.0237(8) Uani 1 1 d . . .
N1 N 0.73390(10) 0.3031(2) 0.68985(10) 0.0132(6) Uani 1 1 d . . .
N2 N 0.65575(10) 0.2302(2) 0.60470(10) 0.0149(6) Uani 1 1 d . . .
N3 N 0.08275(10) 0.2582(2) 0.28142(10) 0.0170(6) Uani 1 1 d . . .
N4 N 0.01909(10) 0.3561(2) 0.19592(10) 0.0170(7) Uani 1 1 d . . .
N5 N 0.27403(10) -0.1641(2) 0.60104(10) 0.0147(6) Uani 1 1 d . . .
N6 N 0.27788(10) -0.3719(2) 0.58600(10) 0.0137(6) Uani 1 1 d . . .
O1 O 0.75519(9) 0.58210(18) 0.82388(8) 0.0181(5) Uani 1 1 d . . .
O2 O 0.66238(10) 0.5909(2) 0.78321(10) 0.0296(7) Uani 1 1 d . . .
O3 O 0.46419(10) 0.3658(3) 0.59394(11) 0.0419(8) Uani 1 1 d . . .
O4 O 0.44739(10) 0.2517(2) 0.52708(10) 0.0296(7) Uani 1 1 d . . .
O5 O 0.28393(9) 0.23798(19) 0.39068(8) 0.0184(6) Uani 1 1 d . . .
O6 O 0.28598(9) 0.3587(2) 0.32906(10) 0.0263(6) Uani 1 1 d . . .
O7 O 0.13446(8) 0.57474(19) 0.11274(8) 0.0183(6) Uani 1 1 d . . .
O8 O 0.04801(9) 0.61841(18) 0.06421(8) 0.0178(5) Uani 1 1 d . . .
O9 O 0.31987(9) 0.16395(19) 0.51385(9) 0.0219(6) Uani 1 1 d . . .
O10 O 0.37708(9) 0.04073(18) 0.50045(9) 0.0218(6) Uani 1 1 d . . .
O11 O 0.40537(13) -0.4694(2) 0.48458(12) 0.0545(8) Uani 1 1 d . . .
O12 O 0.34905(10) -0.61342(19) 0.47349(9) 0.0244(6) Uani 1 1 d . . .
O13 O 0.39298(10) 0.3130(2) 0.38325(10) 0.0294(7) Uani 1 1 d . . .
O14 O -0.0081(2) 0.1052(4) 0.29943(19) 0.0649(7) Uani 0.75 1 d PU . .
O19 O 0.52462(13) 0.4444(3) 0.06368(15) 0.0583(10) Uani 1 1 d . . .
O15 O 0.46063(13) 0.7513(3) 0.56861(14) 0.0542(10) Uani 1 1 d . . .
O16 O 0.4143(2) 0.2378(6) 0.2926(2) 0.093(2) Uani 0.75 1 d P . .
O17 O 0.9740(2) 0.7610(6) 0.17239(19) 0.101(2) Uani 0.75 1 d P . .
O18 O 0.0661(3) 0.9454(6) 0.3094(4) 0.094(2) Uani 0.50 1 d P . .
O20 O 0.4128(6) 0.0785(12) 0.2112(5) 0.0558(8) Uani 0.25 1 d PU . .
O21 O 0.9481(5) 0.9606(10) 0.2933(5) 0.048(3) Uani 0.25 1 d P . .
O22 O 0.8882(5) 0.7405(11) 0.1904(5) 0.0491(8) Uani 0.25 1 d PU . .
O14' O 0.0000 0.0921(8) 0.2500 0.065(3) Uani 0.50 2 d SP . .
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'
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'
Cu Cu 0.3201 1.2651 '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_
_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
O4 Gd1 O12 80.12(9) . 1_565 ?
O4 Gd1 O5 157.72(9) . . ?
O12 Gd1 O5 77.99(8) 1_565 . ?
O4 Gd1 O13 104.70(9) . . ?
O12 Gd1 O13 81.39(9) 1_565 . ?
O5 Gd1 O13 76.04(8) . . ?
O4 Gd1 O7 128.19(8) . 4_545 ?
O12 Gd1 O7 147.60(7) 1_565 4_545 ?
O5 Gd1 O7 73.96(7) . 4_545 ?
O13 Gd1 O7 76.42(8) . 4_545 ?
O4 Gd1 O10 81.99(9) . . ?
O12 Gd1 O10 131.64(8) 1_565 . ?
O5 Gd1 O10 109.86(8) . . ?
O13 Gd1 O10 146.82(8) . . ?
O7 Gd1 O10 74.28(8) 4_545 . ?
O4 Gd1 O9 88.03(9) . . ?
O12 Gd1 O9 81.83(9) 1_565 . ?
O5 Gd1 O9 84.87(8) . . ?
O13 Gd1 O9 156.79(8) . . ?
O7 Gd1 O9 111.09(8) 4_545 . ?
O10 Gd1 O9 52.95(8) . . ?
O4 Gd1 O8 77.70(8) . 4_545 ?
O12 Gd1 O8 140.10(8) 1_565 4_545 ?
O5 Gd1 O8 122.60(7) . 4_545 ?
O13 Gd1 O8 72.84(8) . 4_545 ?
O7 Gd1 O8 52.61(7) 4_545 4_545 ?
O10 Gd1 O8 77.14(8) . 4_545 ?
O9 Gd1 O8 129.61(7) . 4_545 ?
O4 Gd1 C24 103.29(9) . 4_545 ?
O12 Gd1 C24 153.38(9) 1_565 4_545 ?
O5 Gd1 C24 98.13(8) . 4_545 ?
O13 Gd1 C24 72.17(9) . 4_545 ?
O7 Gd1 C24 26.26(7) 4_545 4_545 ?
O10 Gd1 C24 74.67(8) . 4_545 ?
O9 Gd1 C24 124.38(9) . 4_545 ?
O8 Gd1 C24 26.36(7) 4_545 4_545 ?
O1 Cu1 N1 90.13(10) 4_646 . ?
O1 Cu1 N6 92.99(10) 4_646 3 ?
N1 Cu1 N6 167.34(10) . 3 ?
O1 Cu1 N5 163.33(9) 4_646 3 ?
N1 Cu1 N5 92.49(11) . 3 ?
N6 Cu1 N5 81.10(11) 3 3 ?
O1 Cu1 N2 94.53(10) 4_646 . ?
N1 Cu1 N2 78.12(10) . . ?
N6 Cu1 N2 113.81(10) 3 . ?
N5 Cu1 N2 102.12(10) 3 . ?
O14' Cu2 N3 92.69(9) . 2 ?
O14' Cu2 N3 92.69(8) . . ?
N3 Cu2 N3 174.61(17) 2 . ?
O14' Cu2 N4 128.03(8) . 2 ?
N3 Cu2 N4 79.69(10) 2 2 ?
N3 Cu2 N4 96.96(10) . 2 ?
O14' Cu2 N4 128.03(8) . . ?
N3 Cu2 N4 96.96(10) 2 . ?
N3 Cu2 N4 79.69(10) . . ?
N4 Cu2 N4 103.94(16) 2 . ?
O14' Cu2 O14 37.95(13) . 2 ?
N3 Cu2 O14 94.07(14) 2 2 ?
N3 Cu2 O14 90.18(15) . 2 ?
N4 Cu2 O14 164.94(16) 2 2 ?
N4 Cu2 O14 90.34(15) . 2 ?
O14' Cu2 O14 37.95(13) . . ?
N3 Cu2 O14 90.18(15) 2 . ?
N3 Cu2 O14 94.07(14) . . ?
N4 Cu2 O14 90.34(15) 2 . ?
N4 Cu2 O14 164.94(16) . . ?
O14 Cu2 O14 75.9(3) 2 . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C6 115.1(3) . . ?
C2 C1 C6 123.7(3) . . ?
C1 C2 C3 118.9(3) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 C11 119.7(3) . . ?
C2 C3 C11 120.9(3) . . ?
C5 C4 C3 118.8(3) . . ?
N1 C5 C4 122.3(3) . . ?
N2 C6 C7 122.1(3) . . ?
N2 C6 C1 115.2(3) . . ?
C7 C6 C1 122.6(3) . . ?
C6 C7 C8 119.5(3) . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 C12 121.2(3) . . ?
C9 C8 C12 120.4(3) . . ?
C10 C9 C8 118.9(3) . . ?
N2 C10 C9 122.9(3) . . ?
O2 C11 O1 125.4(3) . . ?
O2 C11 C3 120.5(3) . . ?
O1 C11 C3 114.2(3) . . ?
O3 C12 O4 126.2(3) . . ?
O3 C12 C8 118.3(3) . . ?
O4 C12 C8 115.5(3) . . ?
N3 C13 C14 121.3(3) . . ?
N3 C13 C18 115.1(3) . . ?
C14 C13 C18 123.6(3) . . ?
C15 C14 C13 118.9(3) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 C23 119.8(3) . . ?
C14 C15 C23 121.3(3) . . ?
C17 C16 C15 119.7(3) . . ?
N3 C17 C16 122.0(3) . . ?
N4 C18 C19 122.0(3) . . ?
N4 C18 C13 114.5(3) . . ?
C19 C18 C13 123.4(3) . . ?
C18 C19 C20 119.4(3) . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 C24 121.8(3) . . ?
C19 C20 C24 119.6(3) . . ?
C22 C21 C20 118.7(3) . . ?
N4 C22 C21 123.1(3) . . ?
O6 C23 O5 126.6(3) . . ?
O6 C23 C15 118.1(3) . . ?
O5 C23 C15 115.3(3) . . ?
O7 C24 O8 122.2(3) . . ?
O7 C24 C20 118.7(3) . . ?
O8 C24 C20 119.1(3) . . ?
O7 C24 Gd1 60.45(16) . 4 ?
O8 C24 Gd1 61.81(17) . 4 ?
C20 C24 Gd1 176.7(2) . 4 ?
N5 C25 C26 121.7(3) . . ?
N5 C25 C30 114.9(3) . . ?
C26 C25 C30 123.2(3) . . ?
C25 C26 C27 119.2(3) . . ?
C28 C27 C26 118.7(3) . . ?
C28 C27 C35 121.4(3) . . ?
C26 C27 C35 119.7(3) . . ?
C29 C28 C27 119.4(3) . . ?
N5 C29 C28 122.4(3) . . ?
N6 C30 C31 121.4(3) . . ?
N6 C30 C25 114.5(3) . . ?
C31 C30 C25 124.0(3) . . ?
C30 C31 C32 119.8(3) . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 C36 120.1(3) . . ?
C33 C32 C36 121.6(3) . . ?
C34 C33 C32 119.0(3) . . ?
N6 C34 C33 122.5(3) . . ?
O9 C35 O10 122.6(3) . . ?
O9 C35 C27 119.2(3) . . ?
O10 C35 C27 118.1(3) . . ?
O11 C36 O12 126.6(4) . . ?
O11 C36 C32 117.6(3) . . ?
O12 C36 C32 115.8(3) . . ?
C5 N1 C1 119.2(3) . . ?
C5 N1 Cu1 122.5(2) . . ?
C1 N1 Cu1 118.13(19) . . ?
C10 N2 C6 118.2(3) . . ?
C10 N2 Cu1 129.6(2) . . ?
C6 N2 Cu1 112.13(18) . . ?
C17 N3 C13 119.2(3) . . ?
C17 N3 Cu2 123.0(2) . . ?
C13 N3 Cu2 117.72(19) . . ?
C22 N4 C18 118.1(3) . . ?
C22 N4 Cu2 128.9(2) . . ?
C18 N4 Cu2 113.0(2) . . ?
C29 N5 C25 118.4(3) . . ?
C29 N5 Cu1 128.3(2) . 3_445 ?
C25 N5 Cu1 113.2(2) . 3_445 ?
C34 N6 C30 118.8(3) . . ?
C34 N6 Cu1 126.5(2) . 3_445 ?
C30 N6 Cu1 114.5(2) . 3_445 ?
C11 O1 Cu1 117.9(2) . 4_656 ?
C12 O4 Gd1 160.4(2) . . ?
C23 O5 Gd1 138.1(2) . . ?
C24 O7 Gd1 93.29(18) . 4 ?
C24 O8 Gd1 91.83(18) . 4 ?
C35 O9 Gd1 92.2(2) . . ?
C35 O10 Gd1 92.16(19) . . ?
C36 O12 Gd1 146.8(2) . 1_545 ?
O14' O14 Cu2 58.7(4) . . ?
O14 O14' O14 166.8(9) . 2 ?
O14 O14' Cu2 83.4(4) . . ?
O14 O14' Cu2 83.4(4) 2 . ?
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 O4 2.256(2) . ?
Gd1 O12 2.315(2) 1_565 ?
Gd1 O5 2.356(2) . ?
Gd1 O13 2.453(3) . ?
Gd1 O7 2.472(2) 4_545 ?
Gd1 O10 2.476(2) . ?
Gd1 O9 2.477(2) . ?
Gd1 O8 2.502(2) 4_545 ?
Gd1 C24 2.837(3) 4_545 ?
Cu1 O1 1.949(2) 4_646 ?
Cu1 N1 1.995(3) . ?
Cu1 N6 1.996(3) 3 ?
Cu1 N5 2.029(3) 3 ?
Cu1 N2 2.187(3) . ?
Cu2 O14' 1.969(9) . ?
Cu2 N3 1.974(2) 2 ?
Cu2 N3 1.974(2) . ?
Cu2 N4 2.123(3) 2 ?
Cu2 N4 2.123(3) . ?
Cu2 O14 2.290(5) 2 ?
Cu2 O14 2.290(5) . ?
C1 N1 1.356(4) . ?
C1 C2 1.387(5) . ?
C1 C6 1.486(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.386(4) . ?
C3 C11 1.504(5) . ?
C4 C5 1.377(5) . ?
C5 N1 1.340(4) . ?
C6 N2 1.352(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.387(4) . ?
C8 C9 1.396(5) . ?
C8 C12 1.521(4) . ?
C9 C10 1.383(4) . ?
C10 N2 1.340(4) . ?
C11 O2 1.242(4) . ?
C11 O1 1.270(4) . ?
C12 O3 1.237(5) . ?
C12 O4 1.248(4) . ?
C13 N3 1.350(4) . ?
C13 C14 1.397(4) . ?
C13 C18 1.494(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.384(5) . ?
C15 C23 1.513(4) . ?
C16 C17 1.372(5) . ?
C17 N3 1.349(4) . ?
C18 N4 1.351(4) . ?
C18 C19 1.379(5) . ?
C19 C20 1.390(4) . ?
C20 C21 1.389(4) . ?
C20 C24 1.507(5) . ?
C21 C22 1.378(5) . ?
C22 N4 1.342(4) . ?
C23 O6 1.242(4) . ?
C23 O5 1.272(4) . ?
C24 O7 1.257(4) . ?
C24 O8 1.261(3) . ?
C24 Gd1 2.837(3) 4 ?
C25 N5 1.352(4) . ?
C25 C26 1.386(5) . ?
C25 C30 1.487(4) . ?
C26 C27 1.388(5) . ?
C27 C28 1.385(5) . ?
C27 C35 1.513(5) . ?
C28 C29 1.371(5) . ?
C29 N5 1.350(4) . ?
C30 N6 1.351(4) . ?
C30 C31 1.383(5) . ?
C31 C32 1.388(5) . ?
C32 C33 1.393(5) . ?
C32 C36 1.517(5) . ?
C33 C34 1.379(5) . ?
C34 N6 1.342(4) . ?
C35 O9 1.256(4) . ?
C35 O10 1.261(4) . ?
C36 O11 1.246(5) . ?
C36 O12 1.260(4) . ?
N5 Cu1 2.029(3) 3_445 ?
N6 Cu1 1.996(3) 3_445 ?
O1 Cu1 1.949(2) 4_656 ?
O7 Gd1 2.472(2) 4 ?
O8 Gd1 2.502(2) 4 ?
O12 Gd1 2.315(2) 1_545 ?
O14 O14' 1.417(5) . ?
O14' O14 1.417(5) 2 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.5(5) . . . . ?
C6 C1 C2 C3 176.3(3) . . . . ?
C1 C2 C3 C4 -2.9(5) . . . . ?
C1 C2 C3 C11 173.9(3) . . . . ?
C2 C3 C4 C5 5.2(5) . . . . ?
C11 C3 C4 C5 -171.7(3) . . . . ?
C3 C4 C5 N1 -2.2(5) . . . . ?
N1 C1 C6 N2 -4.4(4) . . . . ?
C2 C1 C6 N2 176.7(3) . . . . ?
N1 C1 C6 C7 171.5(3) . . . . ?
C2 C1 C6 C7 -7.4(5) . . . . ?
N2 C6 C7 C8 1.6(5) . . . . ?
C1 C6 C7 C8 -174.0(3) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C6 C7 C8 C12 178.6(3) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C12 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 N2 0.2(5) . . . . ?
C4 C3 C11 O2 -172.5(3) . . . . ?
C2 C3 C11 O2 10.7(5) . . . . ?
C4 C3 C11 O1 8.3(4) . . . . ?
C2 C3 C11 O1 -168.5(3) . . . . ?
C7 C8 C12 O3 -2.0(5) . . . . ?
C9 C8 C12 O3 175.9(3) . . . . ?
C7 C8 C12 O4 177.9(3) . . . . ?
C9 C8 C12 O4 -4.1(5) . . . . ?
N3 C13 C14 C15 -1.3(5) . . . . ?
C18 C13 C14 C15 177.1(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C13 C14 C15 C23 -177.8(3) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C23 C15 C16 C17 178.9(3) . . . . ?
C15 C16 C17 N3 -0.8(5) . . . . ?
N3 C13 C18 N4 1.7(4) . . . . ?
C14 C13 C18 N4 -176.8(3) . . . . ?
N3 C13 C18 C19 -179.8(3) . . . . ?
C14 C13 C18 C19 1.7(5) . . . . ?
N4 C18 C19 C20 2.1(5) . . . . ?
C13 C18 C19 C20 -176.3(3) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C18 C19 C20 C24 177.6(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C24 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 N4 1.4(6) . . . . ?
C16 C15 C23 O6 -172.0(3) . . . . ?
C14 C15 C23 O6 6.3(5) . . . . ?
C16 C15 C23 O5 6.3(5) . . . . ?
C14 C15 C23 O5 -175.4(3) . . . . ?
C21 C20 C24 O7 -177.2(3) . . . . ?
C19 C20 C24 O7 3.7(5) . . . . ?
C21 C20 C24 O8 3.7(5) . . . . ?
C19 C20 C24 O8 -175.4(3) . . . . ?
C21 C20 C24 Gd1 109(3) . . . 4 ?
C19 C20 C24 Gd1 -70(4) . . . 4 ?
N5 C25 C26 C27 -5.6(4) . . . . ?
C30 C25 C26 C27 169.4(3) . . . . ?
C25 C26 C27 C28 2.9(4) . . . . ?
C25 C26 C27 C35 -172.1(3) . . . . ?
C26 C27 C28 C29 2.1(4) . . . . ?
C35 C27 C28 C29 177.0(3) . . . . ?
C27 C28 C29 N5 -4.9(4) . . . . ?
N5 C25 C30 N6 0.9(4) . . . . ?
C26 C25 C30 N6 -174.4(3) . . . . ?
N5 C25 C30 C31 178.1(3) . . . . ?
C26 C25 C30 C31 2.7(4) . . . . ?
N6 C30 C31 C32 2.9(4) . . . . ?
C25 C30 C31 C32 -174.0(3) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C30 C31 C32 C36 179.2(3) . . . . ?
C31 C32 C33 C34 -1.8(4) . . . . ?
C36 C32 C33 C34 178.4(3) . . . . ?
C32 C33 C34 N6 2.3(4) . . . . ?
C28 C27 C35 O9 -10.2(4) . . . . ?
C26 C27 C35 O9 164.6(3) . . . . ?
C28 C27 C35 O10 172.9(3) . . . . ?
C26 C27 C35 O10 -12.3(4) . . . . ?
C31 C32 C36 O11 17.1(5) . . . . ?
C33 C32 C36 O11 -163.1(3) . . . . ?
C31 C32 C36 O12 -162.0(3) . . . . ?
C33 C32 C36 O12 17.8(4) . . . . ?
C4 C5 N1 C1 -3.2(5) . . . . ?
C4 C5 N1 Cu1 171.3(2) . . . . ?
C2 C1 N1 C5 5.6(5) . . . . ?
C6 C1 N1 C5 -173.4(3) . . . . ?
C2 C1 N1 Cu1 -169.2(2) . . . . ?
C6 C1 N1 Cu1 11.9(4) . . . . ?
O1 Cu1 N1 C5 80.1(3) 4_646 . . . ?
N6 Cu1 N1 C5 -24.3(6) 3 . . . ?
N5 Cu1 N1 C5 -83.5(3) 3 . . . ?
N2 Cu1 N1 C5 174.7(3) . . . . ?
O1 Cu1 N1 C1 -105.3(2) 4_646 . . . ?
N6 Cu1 N1 C1 150.3(4) 3 . . . ?
N5 Cu1 N1 C1 91.1(2) 3 . . . ?
N2 Cu1 N1 C1 -10.7(2) . . . . ?
C9 C10 N2 C6 2.0(5) . . . . ?
C9 C10 N2 Cu1 178.5(2) . . . . ?
C7 C6 N2 C10 -2.9(5) . . . . ?
C1 C6 N2 C10 173.1(3) . . . . ?
C7 C6 N2 Cu1 -180.0(2) . . . . ?
C1 C6 N2 Cu1 -4.1(3) . . . . ?
O1 Cu1 N2 C10 -79.8(3) 4_646 . . . ?
N1 Cu1 N2 C10 -168.9(3) . . . . ?
N6 Cu1 N2 C10 15.5(3) 3 . . . ?
N5 Cu1 N2 C10 101.0(3) 3 . . . ?
O1 Cu1 N2 C6 97.0(2) 4_646 . . . ?
N1 Cu1 N2 C6 7.8(2) . . . . ?
N6 Cu1 N2 C6 -167.8(2) 3 . . . ?
N5 Cu1 N2 C6 -82.2(2) 3 . . . ?
C16 C17 N3 C13 0.0(5) . . . . ?
C16 C17 N3 Cu2 -177.0(3) . . . . ?
C14 C13 N3 C17 1.0(5) . . . . ?
C18 C13 N3 C17 -177.5(3) . . . . ?
C14 C13 N3 Cu2 178.2(2) . . . . ?
C18 C13 N3 Cu2 -0.3(4) . . . . ?
O14' Cu2 N3 C17 -55.4(3) . . . . ?
N3 Cu2 N3 C17 124.6(3) 2 . . . ?
N4 Cu2 N3 C17 73.4(3) 2 . . . ?
N4 Cu2 N3 C17 176.4(3) . . . . ?
O14 Cu2 N3 C17 -93.3(3) 2 . . . ?
O14 Cu2 N3 C17 -17.4(3) . . . . ?
O14' Cu2 N3 C13 127.5(2) . . . . ?
N3 Cu2 N3 C13 -52.5(2) 2 . . . ?
N4 Cu2 N3 C13 -103.7(2) 2 . . . ?
N4 Cu2 N3 C13 -0.7(2) . . . . ?
O14 Cu2 N3 C13 89.6(3) 2 . . . ?
O14 Cu2 N3 C13 165.5(3) . . . . ?
C21 C22 N4 C18 -0.8(5) . . . . ?
C21 C22 N4 Cu2 178.9(3) . . . . ?
C19 C18 N4 C22 -1.0(5) . . . . ?
C13 C18 N4 C22 177.5(3) . . . . ?
C19 C18 N4 Cu2 179.3(3) . . . . ?
C13 C18 N4 Cu2 -2.2(3) . . . . ?
O14' Cu2 N4 C22 96.6(3) . . . . ?
N3 Cu2 N4 C22 -2.3(3) 2 . . . ?
N3 Cu2 N4 C22 -178.1(3) . . . . ?
N4 Cu2 N4 C22 -83.4(3) 2 . . . ?
O14 Cu2 N4 C22 91.8(3) 2 . . . ?
O14 Cu2 N4 C22 115.5(6) . . . . ?
O14' Cu2 N4 C18 -83.7(2) . . . . ?
N3 Cu2 N4 C18 177.3(2) 2 . . . ?
N3 Cu2 N4 C18 1.6(2) . . . . ?
N4 Cu2 N4 C18 96.3(2) 2 . . . ?
O14 Cu2 N4 C18 -88.5(2) 2 . . . ?
O14 Cu2 N4 C18 -64.9(6) . . . . ?
C28 C29 N5 C25 2.4(4) . . . . ?
C28 C29 N5 Cu1 -179.0(2) . . . 3_445 ?
C26 C25 N5 C29 2.9(4) . . . . ?
C30 C25 N5 C29 -172.5(2) . . . . ?
C26 C25 N5 Cu1 -175.8(2) . . . 3_445 ?
C30 C25 N5 Cu1 8.8(3) . . . 3_445 ?
C33 C34 N6 C30 0.0(4) . . . . ?
C33 C34 N6 Cu1 -174.3(2) . . . 3_445 ?
C31 C30 N6 C34 -2.6(4) . . . . ?
C25 C30 N6 C34 174.6(2) . . . . ?
C31 C30 N6 Cu1 172.4(2) . . . 3_445 ?
C25 C30 N6 Cu1 -10.4(3) . . . 3_445 ?
O2 C11 O1 Cu1 -4.2(5) . . . 4_656 ?
C3 C11 O1 Cu1 174.9(2) . . . 4_656 ?
O3 C12 O4 Gd1 31.2(10) . . . . ?
C8 C12 O4 Gd1 -148.8(6) . . . . ?
O12 Gd1 O4 C12 0.9(8) 1_565 . . . ?
O5 Gd1 O4 C12 -9.8(9) . . . . ?
O13 Gd1 O4 C12 79.2(8) . . . . ?
O7 Gd1 O4 C12 163.4(7) 4_545 . . . ?
O10 Gd1 O4 C12 -133.9(8) . . . . ?
O9 Gd1 O4 C12 -81.1(8) . . . . ?
O8 Gd1 O4 C12 147.6(8) 4_545 . . . ?
C24 Gd1 O4 C12 154.0(8) 4_545 . . . ?
O6 C23 O5 Gd1 1.9(6) . . . . ?
C15 C23 O5 Gd1 -176.1(2) . . . . ?
O4 Gd1 O5 C23 80.3(4) . . . . ?
O12 Gd1 O5 C23 69.5(3) 1_565 . . . ?
O13 Gd1 O5 C23 -14.5(3) . . . . ?
O7 Gd1 O5 C23 -94.1(3) 4_545 . . . ?
O10 Gd1 O5 C23 -160.3(3) . . . . ?
O9 Gd1 O5 C23 152.2(3) . . . . ?
O8 Gd1 O5 C23 -73.1(3) 4_545 . . . ?
C24 Gd1 O5 C23 -83.7(3) 4_545 . . . ?
O8 C24 O7 Gd1 2.7(3) . . . 4 ?
C20 C24 O7 Gd1 -176.3(3) . . . 4 ?
O7 C24 O8 Gd1 -2.7(3) . . . 4 ?
C20 C24 O8 Gd1 176.4(3) . . . 4 ?
O10 C35 O9 Gd1 2.5(3) . . . . ?
C27 C35 O9 Gd1 -174.3(2) . . . . ?
O4 Gd1 O9 C35 -82.78(18) . . . . ?
O12 Gd1 O9 C35 -163.07(18) 1_565 . . . ?
O5 Gd1 O9 C35 118.36(18) . . . . ?
O13 Gd1 O9 C35 152.9(2) . . . . ?
O7 Gd1 O9 C35 47.75(18) 4_545 . . . ?
O10 Gd1 O9 C35 -1.33(16) . . . . ?
O8 Gd1 O9 C35 -10.5(2) 4_545 . . . ?
C24 Gd1 O9 C35 22.0(2) 4_545 . . . ?
O9 C35 O10 Gd1 -2.5(3) . . . . ?
C27 C35 O10 Gd1 174.3(2) . . . . ?
O4 Gd1 O10 C35 94.92(18) . . . . ?
O12 Gd1 O10 C35 25.8(2) 1_565 . . . ?
O5 Gd1 O10 C35 -65.60(18) . . . . ?
O13 Gd1 O10 C35 -160.41(17) . . . . ?
O7 Gd1 O10 C35 -131.59(18) 4_545 . . . ?
O9 Gd1 O10 C35 1.33(16) . . . . ?
O8 Gd1 O10 C35 174.06(18) 4_545 . . . ?
C24 Gd1 O10 C35 -158.86(18) 4_545 . . . ?
O11 C36 O12 Gd1 40.4(6) . . . 1_545 ?
C32 C36 O12 Gd1 -140.6(3) . . . 1_545 ?
N3 Cu2 O14 O14' 94.15(17) 2 . . . ?
N3 Cu2 O14 O14' -89.16(17) . . . . ?
N4 Cu2 O14 O14' 173.84(16) 2 . . . ?
N4 Cu2 O14 O14' -24.4(6) . . . . ?
O14 Cu2 O14 O14' 0.000(1) 2 . . . ?
Cu2 O14 O14' O14 0.000(5) . . . 2 ?
N3 Cu2 O14' O14 -86.8(2) 2 . . . ?
N3 Cu2 O14' O14 93.2(2) . . . . ?
N4 Cu2 O14' O14 -7.8(2) 2 . . . ?
N4 Cu2 O14' O14 172.2(2) . . . . ?
O14 Cu2 O14' O14 180.0 2 . . . ?
N3 Cu2 O14' O14 93.2(2) 2 . . 2 ?
N3 Cu2 O14' O14 -86.8(2) . . . 2 ?
N4 Cu2 O14' O14 172.2(2) 2 . . 2 ?
N4 Cu2 O14' O14 -7.8(2) . . . 2 ?
O14 Cu2 O14' O14 180.000(1) . . . 2 ?
