#------------------------------------------------------------------------------
#$Date: 2015-06-12 02:20:52 +0300 (Fri, 12 Jun 2015) $
#$Revision: 139088 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/32/4343289.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_4343289
loop_
_publ_author_name
'Moreno Pineda, Eufemio'
'Heesing, Christian'
'Tuna, Floriana'
'Zheng, Yan-Zhen'
'McInnes, Eric J. L.'
'Schnack, Jürgen'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Copper Lanthanide Phosphonate Cages: Highly Symmetric {Cu3Ln9P6} and
 {Cu6Ln6P6} Clusters with C3v and D3h Symmetry.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              150610150327001
_journal_paper_doi               10.1021/acs.inorgchem.5b00649
_journal_year                    2015
_chemical_formula_moiety         'C99 H189 Cu3 Gd9 O55 P6, C8 H12 Cu1 N4'
_chemical_formula_sum            'C107 H201 Cu4 Gd9 N4 O55 P6'
_chemical_formula_weight         4278.93
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.5695(3)
_cell_length_b                   20.5695(3)
_cell_length_c                   33.1977(5)
_cell_measurement_reflns_used    12158
_cell_measurement_temperature    150.1(1)
_cell_measurement_theta_max      28.9390
_cell_measurement_theta_min      3.2540
_cell_volume                     12164.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.1(1)
_diffrn_detector_area_resol_mean 10.3705
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -82.00   13.00   1.0000    4.2600
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  -57.0000 -180.0000 95

  2 omega  -34.00   55.00   1.0000    4.2600
omega____ theta____ kappa____ phi______ frames
    -      -11.6555   57.0000  -30.0000 89

  3 omega  -20.00   54.00   1.0000    4.2600
omega____ theta____ kappa____ phi______ frames
    -       11.6555  -99.0000   90.0000 74
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0034363000
_diffrn_orient_matrix_UB_12      0.0158529000
_diffrn_orient_matrix_UB_13      0.0182998000
_diffrn_orient_matrix_UB_21      -0.0033663667
_diffrn_orient_matrix_UB_22      0.0277084667
_diffrn_orient_matrix_UB_23      -0.0110149333
_diffrn_orient_matrix_UB_31      -0.0395240333
_diffrn_orient_matrix_UB_32      -0.0238021667
_diffrn_orient_matrix_UB_33      -0.0006518667
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27448
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.704
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       cube
_exptl_crystal_F_000             6279
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 3660 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10260
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²+8.6311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.853
_reflns_friedel_fraction_full    0.874
_reflns_friedel_fraction_max     0.851
_reflns_number_gt                9052
_reflns_number_total             10260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00649_si_003.cif
_cod_data_source_block           Cu3Gd9P6
_cod_original_cell_volume        12164.3(4)
_cod_database_code               4343289
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         Cu3Gd10P6O32C100H150
_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.
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-N2
 1.3 with sigma of 0.02
 N1-C34
 1.3 with sigma of 0.02
 C35-C34
 1.4 with sigma of 0.02
 C37-C36
 1.4 with sigma of 0.02
 C3A-C2 = C2-C4A
 1.52 with sigma of 0.02
 C4A-C2 = C2-C5A
 1.52 with sigma of 0.02
 C5A-C2 = C2-C3A
 1.52 with sigma of 0.02
 C24-C22 = C22-C25
 1.52 with sigma of 0.02
 C25-C22 = C22-C23
 1.52 with sigma of 0.02
 C23-C22 = C22-C24
 1.52 with sigma of 0.02
 C23A-C22A = C22A-C25A
 1.52 with sigma of 0.02
 C25A-C22A = C22A-C24A
 1.52 with sigma of 0.02
 C24A-C22A = C22A-C23A
 1.52 with sigma of 0.02
 C3A-C4A
 2.483 with sigma of 0.04
 C4A-C5A
 2.483 with sigma of 0.04
 C5A-C3A
 2.483 with sigma of 0.04
 C24-C25
 2.483 with sigma of 0.04
 C25-C23
 2.483 with sigma of 0.04
 C23-C24
 2.483 with sigma of 0.04
 C23A-C25A
 2.483 with sigma of 0.04
 C25A-C24A
 2.483 with sigma of 0.04
 C24A-C23A
 2.483 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) = Uanis(N2)
Uanis(C34) = Uanis(C36)
Uanis(C37) = Uanis(C35)
Uanis(C22) = Uanis(C22A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C3) = Uanis(C3A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C23) = Uanis(C23A)
Uanis(Cu2A) = Uanis(Cu2B)
4. Rigid body (RIGU) restrains
 C3A, C4, C4A, C5, C3, C5A, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C23, C24, C25, C24A, C25A, C23A, C22A, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cu2B)=0.33333*(1-FVAR(2))
 Sof(Cu2A)=0.33333*FVAR(2)
 Sof(C22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(3)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(3)
 Fixed Sof: H37A(0.33333) H37B(0.33333) H37C(0.33333)
6.a Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F), C24(H24A,H24B,H24C), C24A(H24D,
 H24E,H24F), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC),
 C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C)
;
_olex2_date_sample_data_collection 2013-10-24
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 -0.33652(3) -0.92967(3) -0.15221(2) 0.02848(14) Uani 1 1 d . . . . .
Gd2 Gd -0.41907(3) -0.79067(3) -0.15193(2) 0.02393(13) Uani 1 1 d . . . . .
Gd3 Gd -0.62297(3) -0.88362(3) -0.12796(2) 0.03114(15) Uani 1 1 d . . . . .
Cu1 Cu -0.52196(8) -0.98034(8) -0.17134(5) 0.0352(4) Uani 1 1 d . . . . .
P1 P -0.51482(16) -0.75310(16) -0.20772(9) 0.0254(6) Uani 1 1 d . . . . .
P2 P -0.27884(17) -0.79748(17) -0.08955(9) 0.0285(7) Uani 1 1 d . . . . .
O1 O -0.7045(5) -0.8656(5) -0.1671(3) 0.045(2) Uani 1 1 d . . . . .
O1OH O -0.4248(4) -0.8950(4) -0.1845(2) 0.0294(18) Uani 1 1 d . . . . .
O1P O -0.5386(4) -0.8239(4) -0.1821(2) 0.0300(17) Uani 1 1 d . . . . .
O2 O -0.2383(5) -0.9518(5) -0.1657(3) 0.039(2) Uani 1 1 d . . . . .
O2OH O -0.5241(4) -0.9113(4) -0.1302(2) 0.0287(18) Uani 1 1 d . . . . .
O2P O -0.3014(4) -0.7349(4) -0.1935(2) 0.0260(17) Uani 1 1 d . . . . .
O3 O -0.3754(5) -1.0361(5) -0.1059(3) 0.039(2) Uani 1 1 d . . . . .
O3OH O -0.3333 -0.6667 -0.1263(4) 0.024(3) Uani 1 3 d S T P . .
O3P O -0.2789(4) -0.8445(4) -0.2029(2) 0.0304(18) Uani 1 1 d . . . . .
O4 O -0.4573(5) -1.0011(4) -0.1197(2) 0.036(2) Uani 1 1 d . . . . .
O4P O -0.3529(4) -0.8307(4) -0.1123(2) 0.0296(18) Uani 1 1 d . . . . .
O5 O -0.3990(4) -1.0197(4) -0.2006(2) 0.035(2) Uani 1 1 d . . . . .
O5P O -0.4877(4) -0.7735(4) -0.0980(2) 0.0301(18) Uani 1 1 d . . . . .
O6 O -0.5124(5) -1.0359(5) -0.2163(3) 0.044(2) Uani 1 1 d . . . . .
O6P O -0.5997(4) -0.7595(4) -0.1050(2) 0.035(2) Uani 1 1 d . . . . .
O7 O -0.6230(5) -1.0615(5) -0.1662(3) 0.050(2) Uani 1 1 d . . . . .
O8 O -0.6829(5) -0.9974(5) -0.1582(3) 0.052(2) Uani 1 1 d . . . . .
O9 O -0.6274(5) -0.9416(5) -0.0648(3) 0.052(2) Uani 1 1 d . . . . .
O10 O -0.7220(5) -0.9253(6) -0.0783(3) 0.058(3) Uani 1 1 d . . . . .
C1 C -0.1705(7) -0.9093(7) -0.1749(4) 0.039(3) Uani 1 1 d . U . . .
C2 C -0.1301(8) -0.9406(8) -0.2000(5) 0.051(3) Uani 1 1 d D U . . .
C3 C -0.1136(13) -0.9863(12) -0.1709(7) 0.065(5) Uani 0.741(17) 1 d . U . A 1
H3A H -0.0884 -0.9563 -0.1477 0.097 Uiso 0.741(17) 1 calc GR . . A 1
H3B H -0.0821 -1.0023 -0.1836 0.097 Uiso 0.741(17) 1 calc GR . . A 1
H3C H -0.1598 -1.0295 -0.1626 0.097 Uiso 0.741(17) 1 calc GR . . A 1
C3A C -0.180(3) -1.0227(15) -0.210(2) 0.065(5) Uani 0.259(17) 1 d D U . A 2
H3AA H -0.2079 -1.0493 -0.1866 0.097 Uiso 0.259(17) 1 calc GR . . A 2
H3AB H -0.1503 -1.0434 -0.2194 0.097 Uiso 0.259(17) 1 calc GR . . A 2
H3AC H -0.2149 -1.0275 -0.2310 0.097 Uiso 0.259(17) 1 calc GR . . A 2
C4 C -0.1832(13) -0.9928(13) -0.2322(7) 0.067(5) Uani 0.741(17) 1 d . U . A 1
H4A H -0.2298 -1.0286 -0.2199 0.100 Uiso 0.741(17) 1 calc GR . . A 1
H4B H -0.1610 -1.0188 -0.2451 0.100 Uiso 0.741(17) 1 calc GR . . A 1
H4C H -0.1922 -0.9640 -0.2518 0.100 Uiso 0.741(17) 1 calc GR . . A 1
C4A C -0.101(4) -0.892(3) -0.2374(12) 0.067(5) Uani 0.259(17) 1 d D U . A 2
H4AA H -0.1415 -0.8924 -0.2515 0.100 Uiso 0.259(17) 1 calc GR . . A 2
H4AB H -0.0770 -0.9116 -0.2547 0.100 Uiso 0.259(17) 1 calc GR . . A 2
H4AC H -0.0647 -0.8416 -0.2298 0.100 Uiso 0.259(17) 1 calc GR . . A 2
C5 C -0.0629(12) -0.8830(12) -0.2185(8) 0.064(4) Uani 0.741(17) 1 d . U . A 1
H5A H -0.0757 -0.8641 -0.2418 0.096 Uiso 0.741(17) 1 calc GR . . A 1
H5B H -0.0319 -0.9034 -0.2264 0.096 Uiso 0.741(17) 1 calc GR . . A 1
H5C H -0.0361 -0.8429 -0.1996 0.096 Uiso 0.741(17) 1 calc GR . . A 1
C5A C -0.066(2) -0.930(3) -0.1731(15) 0.064(4) Uani 0.259(17) 1 d D U . A 2
H5AA H -0.0194 -0.8885 -0.1830 0.096 Uiso 0.259(17) 1 calc GR . . A 2
H5AB H -0.0621 -0.9747 -0.1733 0.096 Uiso 0.259(17) 1 calc GR . . A 2
H5AC H -0.0742 -0.9193 -0.1461 0.096 Uiso 0.259(17) 1 calc GR . . A 2
C6 C -0.4415(7) -1.0486(7) -0.1042(3) 0.034(3) Uani 1 1 d . . . . .
C7 C -0.5054(8) -1.1190(7) -0.0850(4) 0.044(3) Uani 1 1 d . . . . .
C8 C -0.5558(9) -1.1005(9) -0.0617(5) 0.063(4) Uani 1 1 d . . . . .
H8A H -0.5267 -1.0611 -0.0429 0.094 Uiso 1 1 calc GR . . . .
H8B H -0.5921 -1.1443 -0.0473 0.094 Uiso 1 1 calc GR . . . .
H8C H -0.5813 -1.0843 -0.0798 0.094 Uiso 1 1 calc GR . . . .
C9 C -0.5478(10) -1.1716(8) -0.1197(5) 0.076(5) Uani 1 1 d . . . . .
H9A H -0.5610 -1.1455 -0.1391 0.113 Uiso 1 1 calc GR . . . .
H9B H -0.5925 -1.2143 -0.1097 0.113 Uiso 1 1 calc GR . . . .
H9C H -0.5165 -1.1881 -0.1323 0.113 Uiso 1 1 calc GR . . . .
C10 C -0.4721(10) -1.1538(10) -0.0560(6) 0.085(6) Uani 1 1 d . . . . .
H10A H -0.4365 -1.1624 -0.0703 0.128 Uiso 1 1 calc GR . . . .
H10B H -0.5117 -1.2005 -0.0457 0.128 Uiso 1 1 calc GR . . . .
H10C H -0.4474 -1.1199 -0.0340 0.128 Uiso 1 1 calc GR . . . .
C11 C -0.4549(8) -1.0414(7) -0.2240(4) 0.040(3) Uani 1 1 d . . . . .
C12 C -0.4506(8) -1.0698(8) -0.2660(4) 0.046(3) Uani 1 1 d . . . . .
C13 C -0.3829(11) -1.0801(12) -0.2697(5) 0.088(6) Uani 1 1 d . . . . .
H13A H -0.3385 -1.0345 -0.2621 0.133 Uiso 1 1 calc GR . . . .
H13B H -0.3783 -1.0923 -0.2971 0.133 Uiso 1 1 calc GR . . . .
H13C H -0.3891 -1.1201 -0.2523 0.133 Uiso 1 1 calc GR . . . .
C14 C -0.4410(13) -1.0091(12) -0.2965(5) 0.097(7) Uani 1 1 d . . . . .
H14A H -0.4876 -1.0092 -0.2991 0.146 Uiso 1 1 calc GR . . . .
H14B H -0.4269 -1.0194 -0.3222 0.146 Uiso 1 1 calc GR . . . .
H14C H -0.4027 -0.9607 -0.2872 0.146 Uiso 1 1 calc GR . . . .
C15 C -0.5248(10) -1.1419(10) -0.2741(6) 0.094(7) Uani 1 1 d . . . . .
H15A H -0.5327 -1.1785 -0.2538 0.142 Uiso 1 1 calc GR . . . .
H15B H -0.5231 -1.1612 -0.3001 0.142 Uiso 1 1 calc GR . . . .
H15C H -0.5653 -1.1313 -0.2733 0.142 Uiso 1 1 calc GR . . . .
C16 C -0.6814(7) -1.0573(7) -0.1651(4) 0.048(4) Uani 1 1 d . . . . .
C17 C -0.7547(8) -1.1274(7) -0.1746(6) 0.058(4) Uani 1 1 d . . . . .
C18 C -0.8087(13) -1.1452(14) -0.1409(8) 0.146(10) Uani 1 1 d . U . . .
H18A H -0.7816 -1.1220 -0.1166 0.218 Uiso 1 1 calc GR . . . .
H18B H -0.8374 -1.1986 -0.1372 0.218 Uiso 1 1 calc GR . . . .
H18C H -0.8419 -1.1265 -0.1471 0.218 Uiso 1 1 calc GR . . . .
C19 C -0.7853(12) -1.1117(11) -0.2132(8) 0.120(9) Uani 1 1 d . . . . .
H19A H -0.8074 -1.0814 -0.2069 0.179 Uiso 1 1 calc GR . . . .
H19B H -0.8227 -1.1582 -0.2248 0.179 Uiso 1 1 calc GR . . . .
H19C H -0.7451 -1.0854 -0.2320 0.179 Uiso 1 1 calc GR . . . .
C20 C -0.7442(11) -1.1925(9) -0.1831(8) 0.111(9) Uani 1 1 d . . . . .
H20A H -0.7121 -1.1816 -0.2062 0.166 Uiso 1 1 calc GR . . . .
H20B H -0.7920 -1.2361 -0.1886 0.166 Uiso 1 1 calc GR . . . .
H20C H -0.7217 -1.2019 -0.1602 0.166 Uiso 1 1 calc GR . . . .
C21 C -0.6919(9) -0.9529(8) -0.0567(5) 0.057(4) Uani 1 1 d . U . . .
C22 C -0.721(2) -0.996(2) -0.0152(13) 0.085(5) Uani 0.416(16) 1 d D U . B 1
C22A C -0.7403(16) -0.9951(15) -0.0224(9) 0.085(5) Uani 0.584(16) 1 d D U . B 2
C23 C -0.775(2) -0.976(2) 0.0047(14) 0.090(6) Uani 0.416(16) 1 d D U . B 1
H23A H -0.7502 -0.9223 0.0088 0.135 Uiso 0.416(16) 1 calc R . . B 1
H23B H -0.8180 -0.9909 -0.0122 0.135 Uiso 0.416(16) 1 calc R . . B 1
H23C H -0.7906 -1.0007 0.0302 0.135 Uiso 0.416(16) 1 calc R . . B 1
C23A C -0.8163(15) -1.0586(15) -0.0355(8) 0.090(6) Uani 0.584(16) 1 d D U . B 2
H23D H -0.8455 -1.0842 -0.0122 0.135 Uiso 0.584(16) 1 calc R . . B 2
H23E H -0.8420 -1.0386 -0.0508 0.135 Uiso 0.584(16) 1 calc R . . B 2
H23F H -0.8096 -1.0933 -0.0519 0.135 Uiso 0.584(16) 1 calc R . . B 2
C24 C -0.742(3) -1.076(2) -0.0262(13) 0.096(6) Uani 0.416(16) 1 d D U . B 1
H24A H -0.6994 -1.0755 -0.0385 0.144 Uiso 0.416(16) 1 calc R . . B 1
H24B H -0.7557 -1.1060 -0.0023 0.144 Uiso 0.416(16) 1 calc R . . B 1
H24C H -0.7831 -1.0962 -0.0447 0.144 Uiso 0.416(16) 1 calc R . . B 1
C24A C -0.7013(18) -1.0280(19) 0.0021(10) 0.096(6) Uani 0.584(16) 1 d D U . B 2
H24D H -0.7325 -1.0556 0.0245 0.144 Uiso 0.584(16) 1 calc R . . B 2
H24E H -0.6926 -1.0610 -0.0145 0.144 Uiso 0.584(16) 1 calc R . . B 2
H24F H -0.6543 -0.9881 0.0119 0.144 Uiso 0.584(16) 1 calc R . . B 2
C25 C -0.655(2) -0.967(2) 0.0146(12) 0.092(6) Uani 0.416(16) 1 d D U . B 1
H25A H -0.6180 -0.9776 0.0042 0.138 Uiso 0.416(16) 1 calc R . . B 1
H25B H -0.6337 -0.9138 0.0180 0.138 Uiso 0.416(16) 1 calc R . . B 1
H25C H -0.6732 -0.9917 0.0401 0.138 Uiso 0.416(16) 1 calc R . . B 1
C25A C -0.753(2) -0.9410(16) 0.0040(10) 0.092(6) Uani 0.584(16) 1 d D U . B 2
H25D H -0.7846 -0.9680 0.0264 0.138 Uiso 0.584(16) 1 calc R . . B 2
H25E H -0.7057 -0.9017 0.0138 0.138 Uiso 0.584(16) 1 calc R . . B 2
H25F H -0.7770 -0.9196 -0.0117 0.138 Uiso 0.584(16) 1 calc R . . B 2
C26 C -0.2997(7) -0.8157(7) -0.0364(4) 0.037(3) Uani 1 1 d . . . . .
C27 C -0.3444(8) -0.7778(7) -0.0228(4) 0.043(3) Uani 1 1 d . . . . .
H27A H -0.3146 -0.7245 -0.0269 0.065 Uiso 1 1 calc GR . . . .
H27B H -0.3568 -0.7879 0.0052 0.065 Uiso 1 1 calc GR . . . .
H27C H -0.3897 -0.7972 -0.0384 0.065 Uiso 1 1 calc GR . . . .
C28 C -0.3497(8) -0.9009(7) -0.0296(4) 0.049(3) Uani 1 1 d . . . . .
H28A H -0.3960 -0.9188 -0.0439 0.073 Uiso 1 1 calc GR . . . .
H28B H -0.3599 -0.9107 -0.0013 0.073 Uiso 1 1 calc GR . . . .
H28C H -0.3242 -0.9262 -0.0392 0.073 Uiso 1 1 calc GR . . . .
C29 C -0.2277(8) -0.7862(8) -0.0124(4) 0.048(3) Uani 1 1 d . . . . .
H29A H -0.2022 -0.8127 -0.0201 0.072 Uiso 1 1 calc GR . . . .
H29B H -0.2393 -0.7935 0.0158 0.072 Uiso 1 1 calc GR . . . .
H29C H -0.1959 -0.7336 -0.0178 0.072 Uiso 1 1 calc GR . . . .
C30 C -0.5177(7) -0.7804(6) -0.2601(3) 0.032(3) Uani 1 1 d . . . . .
C31 C -0.4858(8) -0.8334(7) -0.2636(4) 0.044(3) Uani 1 1 d . . . . .
H31A H -0.4369 -0.8103 -0.2515 0.066 Uiso 1 1 calc GR . . . .
H31B H -0.4822 -0.8434 -0.2915 0.066 Uiso 1 1 calc GR . . . .
H31C H -0.5185 -0.8796 -0.2499 0.066 Uiso 1 1 calc GR . . . .
C32 C -0.4730(8) -0.7115(7) -0.2857(4) 0.050(4) Uani 1 1 d . . . . .
H32A H -0.4902 -0.6765 -0.2810 0.074 Uiso 1 1 calc GR . . . .
H32B H -0.4795 -0.7256 -0.3136 0.074 Uiso 1 1 calc GR . . . .
H32C H -0.4208 -0.6886 -0.2787 0.074 Uiso 1 1 calc GR . . . .
C33 C -0.6000(7) -0.8202(8) -0.2735(4) 0.052(4) Uani 1 1 d . . . . .
H33A H -0.6290 -0.8627 -0.2564 0.078 Uiso 1 1 calc GR . . . .
H33B H -0.6036 -0.8368 -0.3008 0.078 Uiso 1 1 calc GR . . . .
H33C H -0.6188 -0.7860 -0.2716 0.078 Uiso 1 1 calc GR . . . .
Cu2A Cu -0.6667 -1.3333 -0.3641(3) 0.0788(19) Uani 0.630(8) 3 d S T P C 1
Cu2B Cu -0.6667 -1.3333 -0.3935(5) 0.0788(19) Uani 0.370(8) 3 d S T P C 2
N1 N -0.5719(10) -1.2456(10) -0.3864(6) 0.104(5) Uani 1 1 d D . . . .
N2 N -0.6667 -1.3333 -0.3055(9) 0.104(5) Uani 1 3 d DS T P . .
C34 C -0.5119(11) -1.1926(11) -0.3952(6) 0.089(6) Uani 1 1 d D . . . .
C35 C -0.4430(10) -1.1276(12) -0.4050(6) 0.113(7) Uani 1 1 d D . . . .
H35A H -0.4499 -1.1036 -0.4281 0.169 Uiso 1 1 calc GR . . . .
H35B H -0.4060 -1.1416 -0.4110 0.169 Uiso 1 1 calc GR . . . .
H35C H -0.4263 -1.0935 -0.3827 0.169 Uiso 1 1 calc GR . . . .
C36 C -0.6667 -1.3333 -0.2660(8) 0.089(6) Uani 1 3 d DS T P C .
C37 C -0.6667 -1.3333 -0.2231(9) 0.113(7) Uani 1 3 d DS T P . .
H37A H -0.6504 -1.3669 -0.2135 0.169 Uiso 0.3333 1 calc GR . . C -1
H37B H -0.7165 -1.3496 -0.2135 0.169 Uiso 0.3333 1 calc GR . . C -1
H37C H -0.6331 -1.2835 -0.2135 0.169 Uiso 0.3333 1 calc GR . . C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
P P 0.1023 0.0942 '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
Cu1 Gd1 Gd2 54.43(3) . .
P2 Gd1 Gd2 59.39(6) . .
P2 Gd1 Cu1 105.26(6) . .
O1OH Gd1 Gd2 33.53(17) . .
O1OH Gd1 Cu1 33.08(17) . .
O1OH Gd1 P2 92.91(18) . .
O1OH Gd1 O4P 66.2(2) . .
O1OH Gd1 C6 98.1(3) . .
O2 Gd1 Gd2 149.7(2) . .
O2 Gd1 Cu1 146.9(2) . .
O2 Gd1 P2 107.9(2) . .
O2 Gd1 O1OH 143.1(3) . .
O2 Gd1 O3 82.8(3) . .
O2 Gd1 O4 134.1(3) . .
O2 Gd1 O4P 136.0(3) . .
O2 Gd1 O6P 79.5(3) . 2_445
O2 Gd1 C6 107.7(3) . .
O3 Gd1 Gd2 124.8(2) . .
O3 Gd1 Cu1 91.6(2) . .
O3 Gd1 P2 99.8(2) . .
O3 Gd1 O1OH 124.3(3) . .
O3 Gd1 O4P 105.5(3) . .
O3 Gd1 O6P 92.8(3) . 2_445
O3 Gd1 C6 26.4(3) . .
O3P Gd1 Gd2 72.30(19) . .
O3P Gd1 Cu1 99.57(19) . .
O3P Gd1 P2 89.85(19) . .
O3P Gd1 O1OH 68.8(3) . .
O3P Gd1 O2 80.8(3) . .
O3P Gd1 O3 162.9(3) . .
O3P Gd1 O4 140.8(3) . .
O3P Gd1 O4P 89.8(2) . .
O3P Gd1 O5 88.2(3) . .
O3P Gd1 O6P 88.9(3) . 2_445
O3P Gd1 C6 164.2(3) . .
O4 Gd1 Gd2 76.01(19) . .
O4 Gd1 Cu1 42.13(19) . .
O4 Gd1 P2 93.4(2) . .
O4 Gd1 O1OH 72.1(3) . .
O4 Gd1 O3 53.3(3) . .
O4 Gd1 O4P 75.6(3) . .
O4 Gd1 O6P 111.4(3) . 2_445
O4 Gd1 C6 27.1(3) . .
O4P Gd1 Gd2 33.45(17) . .
O4P Gd1 Cu1 76.95(17) . .
O4P Gd1 P2 28.73(18) . .
O4P Gd1 C6 92.8(3) . .
O5 Gd1 Gd2 108.19(19) . .
O5 Gd1 Cu1 62.8(2) . .
O5 Gd1 P2 167.3(2) . .
O5 Gd1 O1OH 74.7(3) . .
O5 Gd1 O2 84.2(3) . .
O5 Gd1 O3 85.3(3) . .
O5 Gd1 O4 80.3(3) . .
O5 Gd1 O4P 138.7(3) . .
O5 Gd1 O6P 163.7(3) . 2_445
O5 Gd1 C6 79.6(3) . .
O6P Gd1 Gd2 86.15(18) 2_445 .
O6P Gd1 Cu1 133.47(19) 2_445 .
O6P Gd1 P2 28.56(19) 2_445 .
O6P Gd1 O1OH 118.9(2) 2_445 .
O6P Gd1 O4P 57.3(2) 2_445 .
O6P Gd1 C6 105.5(3) 2_445 .
C6 Gd1 Gd2 101.8(3) . .
C6 Gd1 Cu1 65.9(3) . .
C6 Gd1 P2 99.8(2) . .
Gd3 Gd2 Gd2 99.32(2) . 3_545
Cu1 Gd2 Gd2 157.08(3) . 3_545
Cu1 Gd2 Gd3 64.01(3) . .
P1 Gd2 Gd2 63.96(6) . 3_545
P1 Gd2 Gd3 63.80(6) . .
P1 Gd2 Cu1 93.67(6) . .
O1OH Gd2 Gd2 151.07(19) . 3_545
O1OH Gd2 Gd3 95.74(18) . .
O1OH Gd2 Cu1 32.71(19) . .
O1OH Gd2 P1 101.87(19) . .
O1OH Gd2 O1P 88.3(3) . .
O1OH Gd2 O2OH 66.1(3) . .
O1OH Gd2 O2P 76.2(2) . .
O1OH Gd2 O2P 118.0(3) . 3_545
O1OH Gd2 O3OH 143.3(2) . .
O1OH Gd2 O5P 135.1(3) . .
O1P Gd2 Gd2 88.25(18) . 3_545
O1P Gd2 Gd3 38.50(18) . .
O1P Gd2 Cu1 68.89(18) . .
O1P Gd2 P1 29.64(18) . .
O1P Gd2 O2OH 65.0(2) . .
O1P Gd2 O2P 59.4(2) . 3_545
O1P Gd2 O2P 120.9(2) . .
O1P Gd2 O3OH 123.14(19) . .
O2OH Gd2 Gd2 136.37(18) . 3_545
O2OH Gd2 Gd3 38.64(17) . .
O2OH Gd2 Cu1 34.47(18) . .
O2OH Gd2 P1 94.63(18) . .
O2OH Gd2 O2P 123.8(2) . 3_545
O2OH Gd2 O2P 141.9(2) . .
O2P Gd2 Gd2 81.04(16) . 3_545
O2P Gd2 Gd2 38.53(17) 3_545 3_545
O2P Gd2 Gd3 158.95(17) . .
O2P Gd2 Gd3 88.68(17) 3_545 .
O2P Gd2 Cu1 108.72(17) . .
O2P Gd2 Cu1 121.40(17) 3_545 .
O2P Gd2 P1 30.10(18) 3_545 .
O2P Gd2 P1 98.41(18) . .
O2P Gd2 O2P 78.5(3) 3_545 .
O3OH Gd2 Gd2 35.83(14) . 3_545
O3OH Gd2 Gd3 120.47(13) . .
O3OH Gd2 Cu1 166.51(19) . .
O3OH Gd2 P1 99.66(17) . .
O3OH Gd2 O2OH 140.8(3) . .
O3OH Gd2 O2P 72.1(3) . 3_545
O3OH Gd2 O2P 71.5(3) . .
O4P Gd2 Gd2 121.57(19) . 3_545
O4P Gd2 Gd3 114.00(18) . .
O4P Gd2 Cu1 80.86(19) . .
O4P Gd2 P1 174.5(2) . .
O4P Gd2 O1OH 73.0(3) . .
O4P Gd2 O1P 146.0(2) . .
O4P Gd2 O2OH 81.4(3) . .
O4P Gd2 O2P 82.6(2) . .
O4P Gd2 O2P 154.5(2) . 3_545
O4P Gd2 O3OH 85.8(2) . .
O4P Gd2 O5P 97.0(3) . .
O5P Gd2 Gd2 71.37(18) . 3_545
O5P Gd2 Gd3 47.57(18) . .
O5P Gd2 Cu1 103.40(18) . .
O5P Gd2 P1 85.10(18) . .
O5P Gd2 O1P 76.2(3) . .
O5P Gd2 O2OH 69.2(3) . .
O5P Gd2 O2P 89.9(2) . 3_545
O5P Gd2 O2P 147.3(2) . .
O5P Gd2 O3OH 75.9(3) . .
P2 Gd3 Gd2 63.48(6) 3_545 .
O1 Gd3 Gd2 121.6(2) . .
O1 Gd3 P2 102.7(2) . 3_545
O1 Gd3 O1P 83.8(3) . .
O1 Gd3 O2OH 143.7(3) . .
O1 Gd3 O5P 126.3(3) . .
O1 Gd3 O6P 77.7(3) . .
O1 Gd3 O9 136.8(3) . .
O1 Gd3 O10 83.6(3) . .
O1 Gd3 C21 109.9(4) . .
O1P Gd3 Gd2 39.35(17) . .
O1P Gd3 P2 79.96(19) . 3_545
O1P Gd3 O5P 70.7(2) . .
O1P Gd3 O6P 89.2(3) . .
O1P Gd3 O9 139.3(3) . .
O1P Gd3 O10 165.6(3) . .
O1P Gd3 C21 166.3(4) . .
O2OH Gd3 Gd2 40.13(18) . .
O2OH Gd3 P2 93.15(18) . 3_545
O2OH Gd3 O1P 66.9(3) . .
O2OH Gd3 O5P 64.7(2) . .
O2OH Gd3 O6P 120.7(3) . .
O2OH Gd3 O9 74.4(3) . .
O2OH Gd3 O10 127.4(3) . .
O2OH Gd3 C21 100.6(4) . .
O5P Gd3 Gd2 40.36(16) . .
O5P Gd3 P2 28.47(17) . 3_545
O5P Gd3 C21 99.3(4) . .
O6P Gd3 Gd2 87.08(18) . .
O6P Gd3 P2 27.78(19) . 3_545
O6P Gd3 O5P 56.2(2) . .
O6P Gd3 C21 93.0(4) . .
O8 Gd3 Gd2 109.1(2) . .
O8 Gd3 P2 172.6(2) . 3_545
O8 Gd3 O1 81.5(3) . .
O8 Gd3 O1P 94.5(3) . .
O8 Gd3 O2OH 80.1(3) . .
O8 Gd3 O5P 144.7(3) . .
O8 Gd3 O6P 158.3(3) . .
O8 Gd3 O9 90.5(4) . .
O8 Gd3 O10 90.6(4) . .
O8 Gd3 C21 88.5(4) . .
O9 Gd3 Gd2 101.3(2) . .
O9 Gd3 P2 90.6(3) . 3_545
O9 Gd3 O5P 82.2(3) . .
O9 Gd3 O6P 100.6(3) . .
O9 Gd3 O10 53.9(3) . .
O9 Gd3 C21 27.0(4) . .
O10 Gd3 Gd2 149.3(3) . .
O10 Gd3 P2 96.0(3) . 3_545
O10 Gd3 O5P 111.8(3) . .
O10 Gd3 O6P 81.3(3) . .
O10 Gd3 C21 27.0(4) . .
C21 Gd3 Gd2 127.2(4) . .
C21 Gd3 P2 95.8(3) . 3_545
Gd2 Cu1 Gd1 70.44(3) . .
O1OH Cu1 Gd1 44.7(2) . .
O1OH Cu1 Gd2 41.0(2) . .
O1OH Cu1 O2OH 83.6(3) . .
O1OH Cu1 O4 84.8(3) . .
O1OH Cu1 O6 89.8(3) . .
O2OH Cu1 Gd1 94.2(2) . .
O2OH Cu1 Gd2 44.1(2) . .
O2OH Cu1 O4 81.1(3) . .
O4 Cu1 Gd1 44.0(2) . .
O4 Cu1 Gd2 89.23(19) . .
O6 Cu1 Gd1 84.2(2) . .
O6 Cu1 Gd2 128.5(3) . .
O6 Cu1 O2OH 172.1(4) . .
O6 Cu1 O4 102.8(3) . .
O7 Cu1 Gd1 142.7(3) . .
O7 Cu1 Gd2 139.0(3) . .
O7 Cu1 O1OH 171.0(4) . .
O7 Cu1 O2OH 99.1(4) . .
O7 Cu1 O4 104.1(4) . .
O7 Cu1 O6 86.7(4) . .
O1P P1 Gd2 50.9(3) . .
O1P P1 O2P 103.5(4) . 3_545
O1P P1 C30 106.9(5) . .
O2P P1 Gd2 53.3(3) 3_545 .
O2P P1 C30 111.8(5) 3_545 .
O3P P1 Gd2 136.3(3) 3_545 .
O3P P1 O1P 113.3(4) 3_545 .
O3P P1 O2P 112.8(4) 3_545 3_545
O3P P1 C30 108.5(5) 3_545 .
C30 P1 Gd2 115.1(4) . .
Gd1 P2 Gd3 86.07(8) . 2_445
O4P P2 Gd1 54.8(3) . .
O4P P2 Gd3 126.5(3) . 2_445
O4P P2 O5P 113.5(4) . 2_445
O4P P2 O6P 105.3(4) . 2_445
O4P P2 C26 108.1(5) . .
O5P P2 Gd1 126.7(3) 2_445 .
O5P P2 Gd3 59.2(3) 2_445 2_445
O5P P2 O6P 107.8(5) 2_445 2_445
O5P P2 C26 111.9(5) 2_445 .
O6P P2 Gd1 50.5(3) 2_445 .
O6P P2 Gd3 48.7(3) 2_445 2_445
O6P P2 C26 110.0(5) 2_445 .
C26 P2 Gd1 121.1(4) . .
C26 P2 Gd3 124.1(4) . 2_445
C1 O1 Gd3 150.3(9) 3_545 .
Gd2 O1OH Gd1 110.5(3) . .
Cu1 O1OH Gd1 102.2(3) . .
Cu1 O1OH Gd2 106.3(3) . .
Gd3 O1P Gd2 102.1(3) . .
P1 O1P Gd2 99.5(4) . .
P1 O1P Gd3 135.5(5) . .
C1 O2 Gd1 133.0(7) . .
Gd3 O2OH Gd2 101.2(3) . .
Cu1 O2OH Gd2 101.4(3) . .
Cu1 O2OH Gd3 121.4(3) . .
Gd2 O2P Gd2 103.5(3) 2_445 .
P1 O2P Gd2 135.1(4) 2_445 .
P1 O2P Gd2 96.6(3) 2_445 2_445
C6 O3 Gd1 92.7(7) . .
Gd2 O3OH Gd2 108.3(3) . 2_445
Gd2 O3OH Gd2 108.3(3) . 3_545
Gd2 O3OH Gd2 108.3(3) 2_445 3_545
P1 O3P Gd1 135.7(4) 2_445 .
Cu1 O4 Gd1 93.9(3) . .
C6 O4 Gd1 93.8(7) . .
C6 O4 Cu1 145.0(8) . .
Gd2 O4P Gd1 108.6(3) . .
P2 O4P Gd1 96.5(4) . .
P2 O4P Gd2 139.0(4) . .
C11 O5 Gd1 139.0(7) . .
Gd2 O5P Gd3 92.1(2) . .
P2 O5P Gd2 136.2(4) 3_545 .
P2 O5P Gd3 92.3(4) 3_545 .
C11 O6 Cu1 125.3(8) . .
Gd3 O6P Gd1 122.3(3) . 3_545
P2 O6P Gd1 101.0(4) 3_545 3_545
P2 O6P Gd3 103.5(4) 3_545 .
C16 O7 Cu1 127.3(9) . .
C16 O8 Gd3 145.0(9) . .
C21 O9 Gd3 93.1(8) . .
C21 O10 Gd3 91.8(8) . .
O1 C1 C2 117.3(11) 2_445 .
O2 C1 O1 123.3(11) . 2_445
O2 C1 C2 119.2(11) . .
C3 C2 C1 104.7(13) . .
C3 C2 C4 108.5(15) . .
C3A C2 C1 112(3) . .
C3A C2 C4A 112(3) . .
C3A C2 C5A 111(3) . .
C4 C2 C1 109.4(13) . .
C4A C2 C1 107(3) . .
C4A C2 C5A 111(3) . .
C5 C2 C1 112.8(13) . .
C5 C2 C3 111.6(16) . .
C5 C2 C4 109.7(16) . .
C5A C2 C1 104(2) . .
O3 C6 Gd1 60.9(6) . .
O3 C6 O4 119.3(11) . .
O3 C6 C7 123.0(11) . .
O4 C6 Gd1 59.1(6) . .
O4 C6 C7 117.7(11) . .
C7 C6 Gd1 170.0(9) . .
C6 C7 C10 109.2(12) . .
C8 C7 C6 110.7(11) . .
C8 C7 C9 110.5(13) . .
C8 C7 C10 108.6(12) . .
C9 C7 C6 105.9(11) . .
C9 C7 C10 111.9(13) . .
O5 C11 C12 118.4(11) . .
O6 C11 O5 124.5(12) . .
O6 C11 C12 116.8(11) . .
C11 C12 C14 107.3(12) . .
C13 C12 C11 111.1(11) . .
C13 C12 C14 107.8(15) . .
C13 C12 C15 113.1(14) . .
C15 C12 C11 108.0(13) . .
C15 C12 C14 109.4(15) . .
O7 C16 O8 124.4(12) . .
O7 C16 C17 117.6(13) . .
O8 C16 C17 117.9(13) . .
C16 C17 C19 107.0(13) . .
C18 C17 C16 110.0(16) . .
C18 C17 C19 110.3(18) . .
C20 C17 C16 112.1(13) . .
C20 C17 C18 110.4(18) . .
C20 C17 C19 107.0(16) . .
O9 C21 Gd3 59.9(7) . .
O9 C21 C22 111.2(18) . .
O9 C21 C22A 127.9(16) . .
O10 C21 Gd3 61.2(7) . .
O10 C21 O9 120.6(12) . .
O10 C21 C22 127.8(18) . .
O10 C21 C22A 111.5(15) . .
C22 C21 Gd3 170.9(16) . .
C22A C21 Gd3 170.6(15) . .
C23 C22 C21 111(3) . .
C23 C22 C24 124(3) . .
C23 C22 C25 104(3) . .
C24 C22 C21 103(3) . .
C24 C22 C25 107(3) . .
C25 C22 C21 109(3) . .
C21 C22A C23A 113(2) . .
C21 C22A C24A 109(2) . .
C21 C22A C25A 109(2) . .
C23A C22A C24A 108(2) . .
C23A C22A C25A 108(2) . .
C24A C22A C25A 110(2) . .
C27 C26 P2 108.6(8) . .
C28 C26 P2 109.4(9) . .
C28 C26 C27 107.8(11) . .
C29 C26 P2 110.2(9) . .
C29 C26 C27 110.8(11) . .
C29 C26 C28 110.0(10) . .
C31 C30 P1 109.4(8) . .
C31 C30 C33 110.5(10) . .
C32 C30 P1 109.7(8) . .
C32 C30 C31 110.5(11) . .
C32 C30 C33 109.3(10) . .
C33 C30 P1 107.4(9) . .
N1 Cu2A N1 107.4(6) 2_335 3_535
N1 Cu2A N1 107.4(6) . 3_535
N1 Cu2A N1 107.4(6) 2_335 .
N2 Cu2A N1 111.5(6) . 3_535
N2 Cu2A N1 111.5(6) . .
N2 Cu2A N1 111.5(6) . 2_335
N1 Cu2B N1 118.5(3) 2_335 .
N1 Cu2B N1 118.5(3) . 3_535
N1 Cu2B N1 118.5(3) 2_335 3_535
C34 N1 Cu2A 172.2(19) . .
C34 N1 Cu2B 158.8(19) . .
C36 N2 Cu2A 180.0 . .
N1 C34 C35 177(2) . .
N2 C36 C37 180.000(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd2 3.9891(8) .
Gd1 Cu1 3.4734(15) .
Gd1 P2 3.147(3) .
Gd1 O1OH 2.501(7) .
Gd1 O2 2.325(8) .
Gd1 O3 2.460(8) .
Gd1 O3P 2.286(7) .
Gd1 O4 2.418(8) .
Gd1 O4P 2.588(8) .
Gd1 O5 2.298(8) .
Gd1 O6P 2.472(8) 2_445
Gd1 C6 2.811(12) .
Gd2 Gd2 3.9183(9) 3_545
Gd2 Gd3 3.7231(8) .
Gd2 Cu1 3.4437(15) .
Gd2 P1 3.071(3) .
Gd2 O1OH 2.352(7) .
Gd2 O1P 2.415(7) .
Gd2 O2OH 2.446(7) .
Gd2 O2P 2.510(7) .
Gd2 O2P 2.479(7) 3_545
Gd2 O3OH 2.416(4) .
Gd2 O4P 2.320(8) .
Gd2 O5P 2.413(8) .
Gd3 P2 3.198(3) 3_545
Gd3 O1 2.293(9) .
Gd3 O1P 2.371(7) .
Gd3 O2OH 2.370(8) .
Gd3 O5P 2.750(8) .
Gd3 O6P 2.472(8) .
Gd3 O8 2.264(9) .
Gd3 O9 2.391(8) .
Gd3 O10 2.421(9) .
Gd3 C21 2.760(13) .
Cu1 O1OH 1.939(8) .
Cu1 O2OH 1.988(8) .
Cu1 O4 2.335(8) .
Cu1 O6 1.950(9) .
Cu1 O7 1.915(9) .
P1 O1P 1.540(8) .
P1 O2P 1.550(8) 3_545
P1 O3P 1.496(8) 3_545
P1 C30 1.819(12) .
P2 Gd3 3.198(3) 2_445
P2 O4P 1.522(8) .
P2 O5P 1.525(8) 2_445
P2 O6P 1.533(8) 2_445
P2 C26 1.811(12) .
O1 C1 1.281(14) 3_545
O2 C1 1.259(14) .
O2P Gd2 2.478(7) 2_445
O2P P1 1.550(8) 2_445
O3 C6 1.251(15) .
O3OH Gd2 2.416(4) 3_545
O3OH Gd2 2.417(4) 2_445
O3P P1 1.496(8) 2_445
O4 C6 1.282(14) .
O5 C11 1.270(15) .
O5P P2 1.525(8) 3_545
O6 C11 1.268(15) .
O6P Gd1 2.472(8) 3_545
O6P P2 1.533(8) 3_545
O7 C16 1.247(16) .
O8 C16 1.267(16) .
O9 C21 1.257(17) .
O10 C21 1.253(17) .
C1 O1 1.281(14) 2_445
C1 C2 1.527(17) .
C2 C3 1.50(3) .
C2 C3A 1.512(19) .
C2 C4 1.52(3) .
C2 C4A 1.519(19) .
C2 C5 1.43(2) .
C2 C5A 1.522(19) .
C6 C7 1.526(17) .
C7 C8 1.490(19) .
C7 C9 1.52(2) .
C7 C10 1.55(2) .
C11 C12 1.530(18) .
C12 C13 1.51(2) .
C12 C14 1.54(2) .
C12 C15 1.53(2) .
C16 C17 1.511(18) .
C17 C18 1.49(3) .
C17 C19 1.53(3) .
C17 C20 1.49(2) .
C21 C22 1.58(4) .
C21 C22A 1.47(3) .
C22 C23 1.514(19) .
C22 C24 1.523(19) .
C22 C25 1.537(19) .
C22A C23A 1.515(19) .
C22A C24A 1.518(18) .
C22A C25A 1.540(18) .
C26 C27 1.542(17) .
C26 C28 1.541(17) .
C26 C29 1.515(17) .
C30 C31 1.530(16) .
C30 C32 1.507(17) .
C30 C33 1.531(17) .
Cu2A N1 2.022(19) 3_535
Cu2A N1 2.022(19) .
Cu2A N1 2.022(19) 2_335
Cu2A N2 1.94(3) .
Cu2B N1 1.896(18) 2_335
Cu2B N1 1.896(18) .
Cu2B N1 1.896(18) 3_535
N1 C34 1.205(18) .
N2 C36 1.31(2) .
C34 C35 1.417(19) .
C36 C37 1.42(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_4
Gd1 P2 O4P Gd2 -128.3(8) . .
Gd1 P2 C26 C27 -119.8(8) . .
Gd1 P2 C26 C28 -2.4(11) . .
Gd1 P2 C26 C29 118.7(8) . .
Gd1 O2 C1 O1 22(2) . 2_445
Gd1 O2 C1 C2 -151.9(9) . .
Gd1 O3 C6 O4 -9.6(11) . .
Gd1 O3 C6 C7 169.3(11) . .
Gd1 O4 C6 O3 9.7(11) . .
Gd1 O4 C6 C7 -169.2(10) . .
Gd1 O5 C11 O6 -30(2) . .
Gd1 O5 C11 C12 144.4(10) . .
Gd2 P1 O1P Gd3 118.3(7) . .
Gd2 P1 C30 C31 13.1(10) . .
Gd2 P1 C30 C32 -108.2(8) . .
Gd2 P1 C30 C33 133.1(7) . .
Gd3 P2 O4P Gd1 51.3(4) 2_445 .
Gd3 P2 O4P Gd2 -77.0(7) 2_445 .
Gd3 P2 C26 C27 132.0(7) 2_445 .
Gd3 P2 C26 C28 -110.7(8) 2_445 .
Gd3 P2 C26 C29 10.5(11) 2_445 .
Gd3 O8 C16 O7 -27(3) . .
Gd3 O8 C16 C17 156.5(13) . .
Gd3 O9 C21 O10 -8.4(16) . .
Gd3 O9 C21 C22 177.9(17) . .
Gd3 O9 C21 C22A 174(2) . .
Gd3 O10 C21 O9 8.3(16) . .
Gd3 O10 C21 C22 -179(2) . .
Gd3 O10 C21 C22A -173.3(15) . .
Cu1 O4 C6 Gd1 102.4(13) . .
Cu1 O4 C6 O3 112.1(14) . .
Cu1 O4 C6 C7 -66.8(17) . .
Cu1 O6 C11 O5 9.5(18) . .
Cu1 O6 C11 C12 -164.7(9) . .
Cu1 O7 C16 O8 -16(2) . .
Cu1 O7 C16 C17 160.2(11) . .
O1 C1 C2 C3 108.8(15) 2_445 .
O1 C1 C2 C3A -175(3) 2_445 .
O1 C1 C2 C4 -135.1(15) 2_445 .
O1 C1 C2 C4A -52(3) 2_445 .
O1 C1 C2 C5 -13(2) 2_445 .
O1 C1 C2 C5A 65(3) 2_445 .
O1P P1 C30 C31 -41.0(10) . .
O1P P1 C30 C32 -162.3(8) . .
O1P P1 C30 C33 79.0(9) . .
O2 C1 C2 C3 -76.7(17) . .
O2 C1 C2 C3A -1(3) . .
O2 C1 C2 C4 39.4(19) . .
O2 C1 C2 C4A 123(3) . .
O2 C1 C2 C5 161.9(16) . .
O2 C1 C2 C5A -120(3) . .
O2P P1 O1P Gd2 -9.1(4) 3_545 .
O2P P1 O1P Gd3 109.2(6) 3_545 .
O2P P1 C30 C31 71.6(9) 3_545 .
O2P P1 C30 C32 -49.7(10) 3_545 .
O2P P1 C30 C33 -168.5(8) 3_545 .
O3 C6 C7 C8 140.1(13) . .
O3 C6 C7 C9 -100.1(15) . .
O3 C6 C7 C10 20.5(18) . .
O3P P1 O1P Gd2 -131.6(4) 3_545 .
O3P P1 O1P Gd3 -13.3(8) 3_545 .
O3P P1 C30 C31 -163.4(8) 3_545 .
O3P P1 C30 C32 75.2(10) 3_545 .
O3P P1 C30 C33 -43.5(9) 3_545 .
O4 C6 C7 C8 -41.0(16) . .
O4 C6 C7 C9 78.8(14) . .
O4 C6 C7 C10 -160.6(12) . .
O4P P2 C26 C27 -60.5(9) . .
O4P P2 C26 C28 56.8(10) . .
O4P P2 C26 C29 178.0(8) . .
O5 C11 C12 C13 10.4(18) . .
O5 C11 C12 C14 -107.2(14) . .
O5 C11 C12 C15 135.0(13) . .
O5P P2 O4P Gd1 119.4(4) 2_445 .
O5P P2 O4P Gd2 -8.9(9) 2_445 .
O5P P2 C26 C27 65.2(10) 2_445 .
O5P P2 C26 C28 -177.5(8) 2_445 .
O5P P2 C26 C29 -56.4(10) 2_445 .
O6 C11 C12 C13 -175.0(13) . .
O6 C11 C12 C14 67.4(17) . .
O6 C11 C12 C15 -50.4(16) . .
O6P P2 O4P Gd1 1.7(4) 2_445 .
O6P P2 O4P Gd2 -126.6(7) 2_445 .
O6P P2 C26 C27 -175.0(8) 2_445 .
O6P P2 C26 C28 -57.6(10) 2_445 .
O6P P2 C26 C29 63.5(10) 2_445 .
O7 C16 C17 C18 124.6(18) . .
O7 C16 C17 C19 -115.7(16) . .
O7 C16 C17 C20 1(2) . .
O8 C16 C17 C18 -59(2) . .
O8 C16 C17 C19 61(2) . .
O8 C16 C17 C20 178.3(17) . .
O9 C21 C22 C23 151(3) . .
O9 C21 C22 C24 -75(3) . .
O9 C21 C22 C25 38(3) . .
O9 C21 C22A C23A -123(2) . .
O9 C21 C22A C24A -3(3) . .
O9 C21 C22A C25A 117(2) . .
O10 C21 C22 C23 -22(4) . .
O10 C21 C22 C24 112(3) . .
O10 C21 C22 C25 -135(3) . .
O10 C21 C22A C23A 59(3) . .
O10 C21 C22A C24A 179(2) . .
O10 C21 C22A C25A -61(3) . .
C26 P2 O4P Gd1 -115.8(5) . .
C26 P2 O4P Gd2 115.9(7) . .
C30 P1 O1P Gd2 109.0(5) . .
C30 P1 O1P Gd3 -132.7(6) . .
N1 Cu2B N1 C34 96(5) 3_535 .
N1 Cu2B N1 C34 -108(5) 2_335 .
