#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:41:16 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/99/7039949.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_7039949
loop_
_publ_author_name
'Köhler, C'
'Rentschler, E.'
_publ_section_title
;
 Functionalized phosphonates as building units for multi-dimensional homo-
 and heterometallic 3d-4f inorganic-organic hybrid-materials.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12854
_journal_page_last               12861
_journal_paper_doi               10.1039/c6dt02023b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C30 H28 Co Gd N6 O20 P6, 6.25(H2 O), 0.25(O)'
_chemical_formula_sum            'C30 H40.5 Co Gd N6 O26.5 P6'
_chemical_formula_weight         1311.18
_chemical_name_systematic        Compound-3a
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-07-09 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.436(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.1648(18)
_cell_length_b                   17.1628(12)
_cell_length_c                   23.0284(18)
_cell_measurement_reflns_used    6060
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.848
_cell_measurement_theta_min      2.571
_cell_volume                     8905.9(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.946
_diffrn_reflns_theta_min         1.491
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_T_max  1.0204
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       needle
_exptl_crystal_F_000             5244
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         10663
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0470
_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)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7646
_reflns_number_total             10663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02023b2.cif
_cod_data_source_block           Compound-3a
_cod_depositor_comments
'Adding full bibliography for 7039946--7039953.cif.'
_cod_original_formula_sum        'C30 H40.50 Co Gd N6 O26.50 P6'
_cod_database_code               7039949
_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   0.846
_shelx_estimated_absorpt_t_min   0.405
_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. Uiso/Uaniso restraints and constraints
Uanis(P1X) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.01
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4X) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.005
Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O27A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2X) \\sim Ueq, Uanis(O3X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
3. Others
 Sof(P2)=Sof(O4)=Sof(H4)=1-FVAR(1)
 Sof(P1X)=Sof(O4A)=Sof(H4AA)=FVAR(1)
 Sof(O16)=Sof(O18)=Sof(O17)=Sof(H17)=1-FVAR(2)
 Sof(O2X)=Sof(H2X)=Sof(O4X)=Sof(O3X)=FVAR(2)
 Sof(O19A)=Sof(H19C)=Sof(H19D)=Sof(O20A)=Sof(H20C)=Sof(H20D)=1-FVAR(3)
 Sof(O19)=Sof(H19A)=Sof(H19B)=Sof(O20)=Sof(H20A)=Sof(H20B)=FVAR(3)
 Fixed Sof: H26A(0.5) H26B(0.5) O28(0.25) H28A(0.25) H28B(0.25) O29(0.25)
 O27(0.5) H27A(0.5) H27B(0.5) H25A(0.5) H25B(0.5) O27A(0.5) H27C(0.5) H27D(0.5)
4.a Riding coordinates:
 O3(H3), O26(H26A,H26B), O28(H28A,H28B), O22(H22A,H22B), O21(H21A,H21B),
 O23(H23A,H23B), O27(H27A,H27B), O25(H25A,H25B), O4A(H4AA), O27A(H27C,H27D),
 O19A(H19C,H19D)
4.b Free rotating group:
 O24(H24A,H24B)
4.c Rotating group:
 O19(H19A,H19B), O20(H20A,H20B), O20A(H20C,H20D)
4.d Aromatic/amide H refined with riding coordinates:
 C11(H11A), C1(H1), C14(H14), C21(H21), C17(H17A), C24(H24), C10(H10),
 C30(H30), C13(H13A), C27(H27), C3(H3A), C4(H4A), C28(H28), C8(H8), C7(H7),
 C23(H23), C18(H18), C20(H20)
4.e Idealised tetrahedral OH refined as rotating group:
 O11(H11), O13(H13), O17(H17), O2X(H2X), O9(H9), O4(H4)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Gd01 Gd 0.26122(2) 0.59435(2) 0.03297(2) 0.01897(8) Uani 1 1 d . . . . .
Co02 Co 0.35951(3) 0.72734(3) 0.34232(3) 0.01173(14) Uani 1 1 d . . . . .
P1X P 0.3147(7) 0.8933(9) 0.5383(7) 0.021(4) Uani 0.101(5) 1 d . U . A 2
P5 P 0.23720(6) 0.91975(7) 0.11926(6) 0.0171(3) Uani 1 1 d . . . . .
P3 P 0.40688(7) 0.69100(8) 0.12594(7) 0.0204(3) Uani 1 1 d . . . . .
P4 P 0.38926(6) 0.54082(8) 0.56101(6) 0.0169(3) Uani 1 1 d . . . . .
P1 P 0.20434(6) 0.52278(8) 0.14279(7) 0.0189(3) Uani 1 1 d . . . . .
P6 P 0.58041(7) 0.75900(8) 0.57310(7) 0.0219(3) Uani 1 1 d . . . . .
P2 P 0.33999(8) 0.92243(10) 0.53209(8) 0.0252(5) Uani 0.899(5) 1 d . . . A 1
O14 O 0.24628(17) 0.8748(2) 0.06827(18) 0.0234(8) Uani 1 1 d . . . . .
O10 O 0.44564(17) 0.4997(2) 0.60527(19) 0.0270(9) Uani 1 1 d . . . . .
O11 O 0.38374(19) 0.6235(2) 0.5850(2) 0.0282(9) Uani 1 1 d . . . . .
H11 H 0.4174 0.6443 0.6028 0.042 Uiso 1 1 calc GR . . . .
O7 O 0.34626(17) 0.6670(2) 0.07526(19) 0.0258(9) Uani 1 1 d . . . . .
O13 O 0.24063(17) 1.0097(2) 0.10937(19) 0.0260(9) Uani 1 1 d . . . . .
H13 H 0.2553 1.0177 0.0835 0.039 Uiso 1 1 calc GR . . . .
O12 O 0.33238(17) 0.4985(2) 0.54637(19) 0.0252(9) Uani 1 1 d . . . . .
O15 O 0.18262(16) 0.8999(2) 0.12650(19) 0.0259(9) Uani 1 1 d . . . . .
O3 O 0.22398(17) 0.4444(2) 0.17951(19) 0.0252(9) Uani 1 1 d . . . . .
H3 H 0.1961 0.4259 0.1858 0.038 Uiso 1 1 d R . . . .
O16 O 0.63942(18) 0.7947(3) 0.5856(2) 0.0296(11) Uani 0.910(6) 1 d . . . B 1
O1 O 0.24655(17) 0.5446(2) 0.11498(18) 0.0255(9) Uani 1 1 d . . . . .
O5 O 0.29381(19) 0.9801(2) 0.5268(2) 0.0352(10) Uani 1 1 d . . . . .
O8 O 0.4176(2) 0.7767(2) 0.1334(2) 0.0345(10) Uani 1 1 d . . . . .
O2 O 0.13975(18) 0.5164(3) 0.0963(2) 0.0370(10) Uani 1 1 d . . . . .
O18 O 0.5570(2) 0.7776(3) 0.6209(2) 0.0312(12) Uani 0.910(6) 1 d . . . B 1
O17 O 0.58042(19) 0.6695(2) 0.5625(2) 0.0303(12) Uani 0.910(6) 1 d . U . B 1
H17 H 0.6153 0.6543 0.5736 0.045 Uiso 0.910(6) 1 calc GR . . B 1
O19 O 0.2547(5) 0.7097(5) 0.1017(4) 0.013(3) Uani 0.52(3) 1 d . . . C 1
H19A H 0.2740 0.6987 0.1433 0.020 Uiso 0.52(3) 1 d GR . . C 1
H19B H 0.2172 0.7192 0.0917 0.020 Uiso 0.52(3) 1 d GR . . C 1
O20 O 0.1634(4) 0.6483(8) -0.0157(5) 0.021(3) Uani 0.52(3) 1 d . . . C 1
H20A H 0.1509 0.6533 -0.0577 0.031 Uiso 0.52(3) 1 d GR . . C 1
H20B H 0.1639 0.6946 0.0012 0.031 Uiso 0.52(3) 1 d GR . . C 1
O2X O 0.5421(17) 0.678(2) 0.5879(19) 0.016(9) Uani 0.090(6) 1 d . U . B 2
H2X H 0.5584 0.6674 0.6275 0.024 Uiso 0.090(6) 1 calc GR . . B 2
O4X O 0.6310(16) 0.730(2) 0.5657(19) 0.015(9) Uani 0.090(6) 1 d . U . B 2
O3X O 0.5842(17) 0.823(2) 0.6154(19) 0.017(9) Uani 0.090(6) 1 d . U . B 2
O9 O 0.45682(17) 0.6495(2) 0.11528(19) 0.0245(8) Uani 1 1 d . . . . .
H9 H 0.4462 0.6038 0.1022 0.037 Uiso 1 1 calc GR . . . .
O24 O 0.6691(2) 0.5793(4) 0.7360(3) 0.0586(15) Uani 1 1 d . . . . .
H24A H 0.6755 0.5812 0.7019 0.088 Uiso 1 1 d G . . . .
H24B H 0.7028 0.5812 0.7708 0.088 Uiso 1 1 d G . . . .
O4 O 0.3908(2) 0.9626(3) 0.5203(2) 0.0350(12) Uani 0.899(5) 1 d . . . A 1
H4 H 0.3758 0.9947 0.4897 0.052 Uiso 0.899(5) 1 calc GR . . A 1
O6 O 0.3676(2) 0.8730(3) 0.5897(2) 0.0492(13) Uani 1 1 d . . . . .
N1 N 0.28283(18) 0.6805(2) 0.2875(2) 0.0140(8) Uani 1 1 d . . . . .
N3 N 0.39599(17) 0.6748(2) 0.29550(19) 0.0115(8) Uani 1 1 d . . . . .
N4 N 0.37976(18) 0.6338(2) 0.3945(2) 0.0129(8) Uani 1 1 d . . . . .
N6 N 0.34688(18) 0.8209(2) 0.29082(19) 0.0120(8) Uani 1 1 d . . . . .
N5 N 0.43438(18) 0.7771(2) 0.39869(19) 0.0127(8) Uani 1 1 d . . . . .
N2 N 0.3167(2) 0.7740(2) 0.3860(2) 0.0172(9) Uani 1 1 d . . . . .
C11 C 0.3986(2) 0.7007(3) 0.2417(2) 0.0133(10) Uani 1 1 d . . . . .
H11A H 0.3899 0.7538 0.2297 0.016 Uiso 1 1 calc R . . . .
C15 C 0.4129(2) 0.6002(3) 0.3158(2) 0.0106(9) Uani 1 1 d . . . . .
C1 C 0.2699(2) 0.6289(3) 0.2387(2) 0.0157(10) Uani 1 1 d . . . . .
H1 H 0.3004 0.6155 0.2270 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4296(2) 0.5494(3) 0.2802(2) 0.0154(10) Uani 1 1 d . . . . .
H14 H 0.4414 0.4976 0.2947 0.018 Uiso 1 1 calc R . . . .
C29 C 0.5254(2) 0.7939(3) 0.4947(3) 0.0183(11) Uani 1 1 d . . . . .
C21 C 0.3008(2) 0.8370(3) 0.2336(2) 0.0146(10) Uani 1 1 d . . . . .
H21 H 0.2674 0.8032 0.2177 0.018 Uiso 1 1 calc R . . . .
C17 C 0.4299(2) 0.5118(3) 0.4096(2) 0.0142(10) Uani 1 1 d . . . . .
H17A H 0.4485 0.4737 0.3950 0.017 Uiso 1 1 calc R . . . .
C12 C 0.4137(2) 0.6522(3) 0.2031(2) 0.0165(10) Uani 1 1 d . . . . .
C22 C 0.3001(2) 0.9012(3) 0.1967(2) 0.0136(9) Uani 1 1 d . . . . .
C24 C 0.3952(2) 0.9362(3) 0.2814(3) 0.0191(11) Uani 1 1 d . . . . .
H24 H 0.4282 0.9706 0.2989 0.023 Uiso 1 1 calc R . . . .
C10 C 0.3391(2) 0.8229(3) 0.4365(3) 0.0187(11) Uani 1 1 d . . . . .
H10 H 0.3802 0.8349 0.4548 0.022 Uiso 1 1 calc R . . . .
C26 C 0.4400(2) 0.8494(3) 0.3787(2) 0.0164(10) Uani 1 1 d . . . . .
C30 C 0.4773(2) 0.7501(3) 0.4541(2) 0.0168(10) Uani 1 1 d . . . . .
H30 H 0.4745 0.6979 0.4661 0.020 Uiso 1 1 calc R . . . .
C5 C 0.2390(2) 0.6999(3) 0.3045(3) 0.0205(11) Uani 1 1 d . . . . .
C13 C 0.4287(2) 0.5760(3) 0.2228(2) 0.0184(11) Uani 1 1 d . . . . .
H13A H 0.4385 0.5414 0.1969 0.022 Uiso 1 1 calc R . . . .
C27 C 0.4870(3) 0.8973(3) 0.4175(3) 0.0304(14) Uani 1 1 d . . . . .
H27 H 0.4900 0.9485 0.4036 0.036 Uiso 1 1 calc R . . . .
C9 C 0.3054(3) 0.8567(3) 0.4633(3) 0.0264(13) Uani 1 1 d . . . . .
C3 C 0.1703(3) 0.6172(3) 0.2216(3) 0.0243(12) Uani 1 1 d . . . . .
H3A H 0.1313 0.5966 0.1986 0.029 Uiso 1 1 calc R . . . .
C4 C 0.1827(3) 0.6695(3) 0.2716(3) 0.0286(13) Uani 1 1 d . . . . .
H4A H 0.1524 0.6844 0.2834 0.034 Uiso 1 1 calc R . . . .
C28 C 0.5290(3) 0.8703(3) 0.4761(3) 0.0320(14) Uani 1 1 d . . . . .
H28 H 0.5602 0.9034 0.5039 0.038 Uiso 1 1 calc R . . . .
C6 C 0.2585(3) 0.7545(3) 0.3593(3) 0.0236(12) Uani 1 1 d . . . . .
C8 C 0.2465(3) 0.8375(4) 0.4357(4) 0.0426(17) Uani 1 1 d . . . . .
H8 H 0.2217 0.8597 0.4527 0.051 Uiso 1 1 calc R . . . .
C7 C 0.2221(3) 0.7869(4) 0.3840(4) 0.0406(17) Uani 1 1 d . . . . .
H7 H 0.1811 0.7743 0.3654 0.049 Uiso 1 1 calc R . . . .
C16 C 0.4077(2) 0.5790(3) 0.3748(2) 0.0111(9) Uani 1 1 d . . . . .
C19 C 0.3953(2) 0.5554(3) 0.4864(2) 0.0114(9) Uani 1 1 d . . . . .
C23 C 0.3488(2) 0.9500(3) 0.2208(2) 0.0177(11) Uani 1 1 d . . . . .
H23 H 0.3504 0.9932 0.1958 0.021 Uiso 1 1 calc R . . . .
C2 C 0.2150(2) 0.5946(3) 0.2049(2) 0.0158(10) Uani 1 1 d . . . . .
C18 C 0.4246(2) 0.5007(3) 0.4668(2) 0.0145(10) Uani 1 1 d . . . . .
H18 H 0.4410 0.4555 0.4923 0.017 Uiso 1 1 calc R . . . .
C20 C 0.3735(2) 0.6211(3) 0.4481(2) 0.0145(10) Uani 1 1 d . . . . .
H20 H 0.3531 0.6589 0.4608 0.017 Uiso 1 1 calc R . . . .
C25 C 0.3928(2) 0.8715(3) 0.3158(2) 0.0135(10) Uani 1 1 d . . . . .
O26 O 0.5000 1.1529(4) 0.7500 0.079(3) Uani 1 2 d S T P D 2
H26A H 0.5088 1.1916 0.7772 0.118 Uiso 0.5 1 d R . . D 2
H26B H 0.5283 1.1186 0.7648 0.118 Uiso 0.5 1 d R . . D 2
O28 O 0.4360(9) 1.0354(14) 0.6599(11) 0.066(7) Uani 0.25 1 d . . . E 1
H28A H 0.4364 1.0674 0.6894 0.098 Uiso 0.25 1 d R . . E 1
H28B H 0.4718 1.0185 0.6710 0.098 Uiso 0.25 1 d R . . E 1
O29 O 0.5222(9) 0.9945(12) 0.7800(12) 0.063(7) Uani 0.25 1 d . U . F 2
O22 O 0.5845(3) 0.6840(4) 0.7311(3) 0.0791(19) Uani 1 1 d . . . . .
H22A H 0.5872 0.7318 0.7446 0.119 Uiso 1 1 d R . . . .
H22B H 0.6189 0.6614 0.7508 0.119 Uiso 1 1 d R . . . .
O21 O 0.4358(2) 0.7482(3) 0.5764(3) 0.0519(13) Uani 1 1 d . . . . .
H21A H 0.4714 0.7286 0.5937 0.078 Uiso 1 1 d R . . . .
H21B H 0.4294 0.7718 0.6061 0.078 Uiso 1 1 d R . . . .
O23 O 0.5097(3) 0.9211(3) 0.6339(4) 0.098(3) Uani 1 1 d . . . . .
H23A H 0.5341 0.9188 0.6165 0.147 Uiso 1 1 d R . . . .
H23B H 0.4734 0.9170 0.6038 0.147 Uiso 1 1 d R . . . .
O27 O 0.5578(6) 0.8148(10) 0.7903(8) 0.108(6) Uani 0.5 1 d . . . G 2
H27A H 0.5222 0.8319 0.7654 0.162 Uiso 0.5 1 d R . . G 2
H27B H 0.5833 0.8523 0.7978 0.162 Uiso 0.5 1 d R . . G 2
O25 O 0.5000 0.6028(5) 0.7500 0.138(5) Uani 1 2 d S TU P . .
H25A H 0.4870 0.6327 0.7714 0.207 Uiso 0.5 1 d R . . . .
H25B H 0.5333 0.6213 0.7529 0.207 Uiso 0.5 1 d R . . . .
O4A O 0.2723(18) 0.880(2) 0.570(2) 0.030(10) Uani 0.101(5) 1 d . U . A 2
H4AA H 0.2877 0.8482 0.6009 0.045 Uiso 0.101(5) 1 d R . . A 2
O27A O 0.4399(8) 0.8922(12) 0.7243(9) 0.131(7) Uani 0.5 1 d . U . H 1
H27C H 0.4265 0.8460 0.7094 0.197 Uiso 0.5 1 d R . . H 1
H27D H 0.4256 0.9260 0.6928 0.197 Uiso 0.5 1 d R . . H 1
O19A O 0.2298(12) 0.7101(8) 0.064(2) 0.085(11) Uani 0.48(3) 1 d . . . C 2
H19C H 0.2523 0.7487 0.0640 0.127 Uiso 0.48(3) 1 d R . . C 2
H19D H 0.2335 0.7034 0.1033 0.127 Uiso 0.48(3) 1 d R . . C 2
O20A O 0.1516(9) 0.6185(14) -0.0447(17) 0.074(9) Uani 0.48(3) 1 d . . . C 2
H20C H 0.1329 0.6525 -0.0270 0.111 Uiso 0.48(3) 1 d GR . . C 2
H20D H 0.1285 0.5723 -0.0558 0.111 Uiso 0.48(3) 1 d GR . . C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O14 Gd01 O5 81.08(13) 7_565 4_545
O14 Gd01 O19 116.2(2) 7_565 .
O14 Gd01 O20 80.4(2) 7_565 .
O14 Gd01 O19A 103.0(9) 7_565 .
O14 Gd01 O20A 71.4(5) 7_565 .
O7 Gd01 O14 86.85(13) . 7_565
O7 Gd01 O12 78.27(13) . 6_565
O7 Gd01 O5 150.08(14) . 4_545
O7 Gd01 O19 67.9(3) . .
O7 Gd01 O20 124.1(4) . .
O7 Gd01 O19A 77.8(6) . .
O7 Gd01 O20A 136.1(5) . .
O12 Gd01 O14 90.18(13) 6_565 7_565
O12 Gd01 O5 74.52(14) 6_565 4_545
O12 Gd01 O19 134.6(3) 6_565 .
O12 Gd01 O20 154.7(3) 6_565 .
O12 Gd01 O19A 151.9(9) 6_565 .
O12 Gd01 O20A 137.1(8) 6_565 .
O1 Gd01 O14 164.32(14) . 7_565
O1 Gd01 O7 108.79(14) . .
O1 Gd01 O12 91.91(14) . 6_565
O1 Gd01 O5 84.51(14) . 4_545
O1 Gd01 O19 72.4(2) . .
O1 Gd01 O20 91.2(3) . .
O1 Gd01 O19A 82.1(7) . .
O1 Gd01 O20A 96.8(4) . .
O5 Gd01 O19 141.8(3) 4_545 .
O5 Gd01 O20A 64.7(7) 4_545 .
O20 Gd01 O5 80.8(3) . 4_545
O20 Gd01 O19 70.0(3) . .
O19A Gd01 O5 131.6(6) . 4_545
O19A Gd01 O20A 71.0(6) . .
N3 Co02 N1 91.47(17) . .
N3 Co02 N4 84.26(16) . .
N3 Co02 N6 91.99(16) . .
N3 Co02 N5 91.03(16) . .
N3 Co02 N2 174.85(18) . .
N4 Co02 N1 88.33(17) . .
N4 Co02 N6 174.52(17) . .
N4 Co02 N5 92.34(17) . .
N4 Co02 N2 94.21(16) . .
N6 Co02 N1 95.77(17) . .
N6 Co02 N5 83.73(17) . .
N6 Co02 N2 89.87(16) . .
N5 Co02 N1 177.46(16) . .
N2 Co02 N1 83.56(18) . .
N2 Co02 N5 93.95(17) . .
O5 P1X C9 106.7(9) . .
O5 P1X O4A 88.1(16) . .
O6 P1X O5 120.7(11) . .
O6 P1X C9 114.3(10) . .
O6 P1X O4A 99.2(18) . .
O4A P1X C9 126.5(18) . .
O14 P5 O13 110.7(2) . .
O14 P5 C22 108.0(2) . .
O13 P5 C22 103.6(2) . .
O15 P5 O14 115.9(2) . .
O15 P5 O13 110.7(2) . .
O15 P5 C22 107.1(2) . .
O7 P3 O9 111.3(2) . .
O7 P3 C12 106.1(2) . .
O8 P3 O7 115.3(2) . .
O8 P3 O9 110.6(2) . .
O8 P3 C12 108.2(2) . .
O9 P3 C12 104.7(2) . .
O10 P4 O11 113.2(2) . .
O10 P4 O12 116.2(2) . .
O10 P4 C19 104.8(2) . .
O11 P4 C19 105.7(2) . .
O12 P4 O11 107.2(2) . .
O12 P4 C19 109.2(2) . .
O3 P1 C2 105.1(2) . .
O1 P1 O3 109.4(2) . .
O1 P1 C2 106.3(2) . .
O2 P1 O3 107.9(2) . .
O2 P1 O1 117.3(2) . .
O2 P1 C2 110.2(2) . .
O16 P6 O17 111.2(3) . .
O16 P6 C29 107.8(3) . .
O18 P6 O16 116.7(3) . .
O18 P6 O17 110.7(3) . .
O18 P6 C29 106.5(2) . .
O17 P6 C29 102.9(2) . .
O2X P6 C29 101.8(13) . .
O4X P6 O2X 109.1(19) . .
O4X P6 C29 108.6(15) . .
O3X P6 O2X 110(2) . .
O3X P6 O4X 123(2) . .
O3X P6 C29 102.3(16) . .
O5 P2 O4 111.0(3) . .
O5 P2 C9 106.7(3) . .
O4 P2 C9 103.4(3) . .
O6 P2 O5 119.8(3) . .
O6 P2 O4 108.3(3) . .
O6 P2 C9 106.3(3) . .
P5 O14 Gd01 134.1(2) . 7_565
P4 O11 H11 109.5 . .
P3 O7 Gd01 155.6(2) . .
P5 O13 H13 109.5 . .
P4 O12 Gd01 165.1(2) . 6_566
P1 O3 H3 109.6 . .
P1 O1 Gd01 149.2(2) . .
P1X O5 Gd01 157.7(6) . 4
P2 O5 Gd01 143.7(3) . 4
P6 O17 H17 109.5 . .
Gd01 O19 H19A 110.3 . .
Gd01 O19 H19B 109.5 . .
H19A O19 H19B 109.2 . .
Gd01 O20 H20A 110.0 . .
Gd01 O20 H20B 109.4 . .
H20A O20 H20B 109.1 . .
P6 O2X H2X 109.5 . .
P3 O9 H9 109.5 . .
H24A O24 H24B 109.5 . .
P2 O4 H4 109.5 . .
C1 N1 Co02 127.7(3) . .
C1 N1 C5 118.1(4) . .
C5 N1 Co02 114.1(3) . .
C11 N3 Co02 126.4(3) . .
C11 N3 C15 119.4(4) . .
C15 N3 Co02 113.6(3) . .
C16 N4 Co02 113.4(3) . .
C20 N4 Co02 127.3(3) . .
C20 N4 C16 119.1(4) . .
C21 N6 Co02 127.4(3) . .
C21 N6 C25 119.1(4) . .
C25 N6 Co02 113.3(3) . .
C26 N5 Co02 113.1(3) . .
C30 N5 Co02 128.0(3) . .
C30 N5 C26 118.8(4) . .
C10 N2 Co02 126.3(4) . .
C10 N2 C6 120.1(4) . .
C6 N2 Co02 113.6(3) . .
N3 C11 H11A 119.0 . .
N3 C11 C12 122.1(4) . .
C12 C11 H11A 119.0 . .
N3 C15 C14 121.1(4) . .
N3 C15 C16 114.1(4) . .
C14 C15 C16 124.6(4) . .
N1 C1 H1 118.0 . .
N1 C1 C2 124.0(5) . .
C2 C1 H1 118.0 . .
C15 C14 H14 120.7 . .
C15 C14 C13 118.5(4) . .
C13 C14 H14 120.7 . .
C30 C29 P6 123.0(4) . .
C30 C29 C28 117.5(5) . .
C28 C29 P6 119.3(4) . .
N6 C21 H21 118.8 . .
N6 C21 C22 122.4(4) . .
C22 C21 H21 118.8 . .
C16 C17 H17A 120.6 . .
C16 C17 C18 118.7(4) . .
C18 C17 H17A 120.6 . .
C11 C12 P3 118.0(4) . .
C13 C12 P3 123.8(4) . .
C13 C12 C11 118.0(4) . .
C21 C22 P5 120.7(4) . .
C23 C22 P5 121.3(4) . .
C23 C22 C21 118.0(5) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C25 C24 C23 118.9(5) . .
N2 C10 H10 118.4 . .
N2 C10 C9 123.2(5) . .
C9 C10 H10 118.4 . .
N5 C26 C27 120.8(5) . .
N5 C26 C25 114.5(4) . .
C27 C26 C25 124.6(5) . .
N5 C30 C29 123.5(5) . .
N5 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
N1 C5 C4 121.1(5) . .
N1 C5 C6 113.4(5) . .
C4 C5 C6 125.5(5) . .
C14 C13 H13A 119.7 . .
C12 C13 C14 120.6(4) . .
C12 C13 H13A 119.7 . .
C26 C27 H27 120.2 . .
C28 C27 C26 119.6(5) . .
C28 C27 H27 120.2 . .
C10 C9 P1X 138.8(7) . .
C10 C9 P2 119.9(5) . .
C8 C9 P1X 100.7(7) . .
C8 C9 P2 123.5(4) . .
C8 C9 C10 116.6(5) . .
C4 C3 H3A 120.0 . .
C4 C3 C2 120.0(5) . .
C2 C3 H3A 120.0 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C29 C28 H28 120.2 . .
C27 C28 C29 119.5(5) . .
C27 C28 H28 120.2 . .
N2 C6 C5 115.3(4) . .
N2 C6 C7 119.4(5) . .
C7 C6 C5 125.2(6) . .
C9 C8 H8 119.2 . .
C9 C8 C7 121.7(5) . .
C7 C8 H8 119.2 . .
C6 C7 H7 120.5 . .
C8 C7 C6 119.0(6) . .
C8 C7 H7 120.5 . .
N4 C16 C15 114.0(4) . .
N4 C16 C17 121.3(4) . .
C17 C16 C15 124.6(4) . .
C18 C19 P4 119.8(4) . .
C20 C19 P4 122.7(4) . .
C20 C19 C18 117.4(4) . .
C22 C23 C24 120.0(4) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C1 C2 P1 119.6(4) . .
C1 C2 C3 116.9(5) . .
C3 C2 P1 123.5(4) . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.2(4) . .
C19 C18 H18 119.9 . .
N4 C20 C19 123.2(4) . .
N4 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
N6 C25 C24 121.3(5) . .
N6 C25 C26 114.8(4) . .
C24 C25 C26 123.8(5) . .
H26A O26 H26B 109.4 . .
H28A O28 H28B 109.3 . .
H22A O22 H22B 109.5 . .
H21A O21 H21B 109.5 . .
H23A O23 H23B 109.6 . .
H27A O27 H27B 109.5 . .
H25A O25 H25B 109.5 . .
P1X O4A H4AA 109.3 . .
H27C O27A H27D 109.5 . .
Gd01 O19A H19C 109.3 . .
Gd01 O19A H19D 107.9 . .
H19C O19A H19D 109.4 . .
Gd01 O20A H20C 112.6 . .
Gd01 O20A H20D 113.1 . .
H20C O20A H20D 105.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd01 O14 2.315(4) 7_565
Gd01 O7 2.287(4) .
Gd01 O12 2.312(4) 6_565
Gd01 O1 2.248(4) .
Gd01 O5 2.442(4) 4_545
Gd01 O19 2.585(9) .
Gd01 O20 2.391(10) .
Gd01 O19A 2.365(14) .
Gd01 O20A 2.57(2) .
Co02 N1 1.948(4) .
Co02 N3 1.923(4) .
Co02 N4 1.933(4) .
Co02 N6 1.936(4) .
Co02 N5 1.946(4) .
Co02 N2 1.945(4) .
P1X O5 1.562(15) .
P1X O6 1.376(16) .
P1X C9 1.754(16) .
P1X O4A 1.56(4) .
P5 O14 1.505(4) .
P5 O13 1.568(4) .
P5 O15 1.495(4) .
P5 C22 1.809(5) .
P3 O7 1.508(4) .
P3 O8 1.492(4) .
P3 O9 1.556(4) .
P3 C12 1.832(5) .
P4 O10 1.504(4) .
P4 O11 1.551(4) .
P4 O12 1.504(4) .
P4 C19 1.809(5) .
P1 O3 1.548(4) .
P1 O1 1.511(4) .
P1 O2 1.500(4) .
P1 C2 1.815(5) .
P6 O16 1.510(4) .
P6 O18 1.495(5) .
P6 O17 1.555(4) .
P6 O2X 1.80(4) .
P6 O4X 1.45(4) .
P6 O3X 1.44(4) .
P6 C29 1.819(5) .
P2 O5 1.489(4) .
P2 O4 1.579(5) .
P2 O6 1.464(5) .
P2 C9 1.821(6) .
O14 Gd01 2.315(4) 7_565
O11 H11 0.8400 .
O13 H13 0.8400 .
O12 Gd01 2.312(4) 6_566
O3 H3 0.8385 .
O5 Gd01 2.442(4) 4
O17 H17 0.8400 .
O19 H19A 0.8818 .
O19 H19B 0.8820 .
O20 H20A 0.8788 .
O20 H20B 0.8815 .
O2X H2X 0.8400 .
O9 H9 0.8400 .
O24 H24A 0.8700 .
O24 H24B 0.8704 .
O4 H4 0.8400 .
N1 C1 1.352(6) .
N1 C5 1.365(6) .
N3 C11 1.346(6) .
N3 C15 1.364(6) .
N4 C16 1.368(6) .
N4 C20 1.329(6) .
N6 C21 1.341(6) .
N6 C25 1.353(6) .
N5 C26 1.351(6) .
N5 C30 1.334(6) .
N2 C10 1.337(7) .
N2 C6 1.354(7) .
C11 H11A 0.9500 .
C11 C12 1.387(6) .
C15 C14 1.385(6) .
C15 C16 1.466(6) .
C1 H1 0.9500 .
C1 C2 1.380(7) .
C14 H14 0.9500 .
C14 C13 1.389(7) .
C29 C30 1.377(7) .
C29 C28 1.394(7) .
C21 H21 0.9500 .
C21 C22 1.387(6) .
C17 H17A 0.9500 .
C17 C16 1.373(6) .
C17 C18 1.394(7) .
C12 C13 1.381(7) .
C22 C23 1.381(7) .
C24 H24 0.9500 .
C24 C23 1.384(7) .
C24 C25 1.382(7) .
C10 H10 0.9500 .
C10 C9 1.379(7) .
C26 C27 1.391(7) .
C26 C25 1.456(7) .
C30 H30 0.9500 .
C5 C4 1.378(8) .
C5 C6 1.471(8) .
C13 H13A 0.9500 .
C27 H27 0.9500 .
C27 C28 1.373(8) .
C9 C8 1.367(9) .
C3 H3A 0.9500 .
C3 C4 1.382(8) .
C3 C2 1.397(7) .
C4 H4A 0.9500 .
C28 H28 0.9500 .
C6 C7 1.389(7) .
C8 H8 0.9500 .
C8 C7 1.379(9) .
C7 H7 0.9500 .
C19 C18 1.387(6) .
C19 C20 1.386(6) .
C23 H23 0.9500 .
C18 H18 0.9500 .
C20 H20 0.9500 .
O26 H26A 0.8705 .
O26 H26B 0.8686 .
O28 H28A 0.8710 .
O28 H28B 0.8682 .
O29 O29 1.34(5) 2_656
O22 H22A 0.8701 .
O22 H22B 0.8696 .
O21 H21A 0.8703 .
O21 H21B 0.8703 .
O23 H23A 0.8684 .
O23 H23B 0.8706 .
O27 H27A 0.8702 .
O27 H27B 0.8695 .
O25 H25A 0.8702 .
O25 H25B 0.8702 .
O4A H4AA 0.8397 .
O27A H27C 0.8695 .
O27A H27D 0.8705 .
O19A H19C 0.8717 .
O19A H19D 0.8727 .
O20A H20C 0.9469 .
O20A H20D 0.9487 .
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_4
Co02 N1 C1 C2 175.7(3) .
Co02 N1 C5 C4 -178.0(4) .
Co02 N1 C5 C6 2.0(5) .
Co02 N3 C11 C12 -165.3(4) .
Co02 N3 C15 C14 167.9(4) .
Co02 N3 C15 C16 -8.3(5) .
Co02 N4 C16 C15 -4.0(5) .
Co02 N4 C16 C17 174.3(4) .
Co02 N4 C20 C19 -172.6(4) .
Co02 N6 C21 C22 -171.0(3) .
Co02 N6 C25 C24 171.1(4) .
Co02 N6 C25 C26 -5.1(5) .
Co02 N5 C26 C27 171.5(4) .
Co02 N5 C26 C25 -6.9(5) .
Co02 N5 C30 C29 -171.5(4) .
Co02 N2 C10 C9 176.9(4) .
Co02 N2 C6 C5 2.2(6) .
Co02 N2 C6 C7 -176.9(5) .
P1X C9 C8 C7 -161.6(8) .
P5 C22 C23 C24 177.4(4) .
P3 C12 C13 C14 -176.1(4) .
P4 C19 C18 C17 -179.4(4) .
P4 C19 C20 N4 177.3(4) .
P6 C29 C30 N5 174.9(4) .
P6 C29 C28 C27 -178.9(5) .
P2 C9 C8 C7 -179.4(6) .
O14 P5 C22 C21 -86.4(4) .
O14 P5 C22 C23 93.5(4) .
O10 P4 O12 Gd01 -19.0(10) 6_566
O10 P4 C19 C18 33.3(4) .
O10 P4 C19 C20 -144.4(4) .
O11 P4 O12 Gd01 -146.7(9) 6_566
O11 P4 C19 C18 153.2(4) .
O11 P4 C19 C20 -24.6(5) .
O7 P3 C12 C11 -93.9(4) .
O7 P3 C12 C13 81.1(5) .
O13 P5 O14 Gd01 -19.6(4) 7_565
O13 P5 C22 C21 156.1(4) .
O13 P5 C22 C23 -24.0(5) .
O12 P4 C19 C18 -91.8(4) .
O12 P4 C19 C20 90.4(4) .
O15 P5 O14 Gd01 107.5(3) 7_565
O15 P5 C22 C21 39.1(4) .
O15 P5 C22 C23 -141.1(4) .
O3 P1 O1 Gd01 140.3(4) .
O3 P1 C2 C1 85.7(4) .
O3 P1 C2 C3 -93.3(4) .
O16 P6 C29 C30 147.9(4) .
O16 P6 C29 C28 -36.9(5) .
O1 P1 C2 C1 -30.3(4) .
O1 P1 C2 C3 150.7(4) .
O5 P1X C9 C10 122.2(9) .
O5 P1X C9 C8 -82.9(10) .
O5 P2 C9 C10 149.1(4) .
O5 P2 C9 C8 -31.3(6) .
O8 P3 O7 Gd01 -139.9(5) .
O8 P3 C12 C11 30.3(5) .
O8 P3 C12 C13 -154.7(4) .
O2 P1 O1 Gd01 17.1(6) .
O2 P1 C2 C1 -158.3(4) .
O2 P1 C2 C3 22.7(5) .
O18 P6 C29 C30 -86.2(5) .
O18 P6 C29 C28 89.1(5) .
O17 P6 C29 C30 30.3(5) .
O17 P6 C29 C28 -154.4(5) .
O2X P6 C29 C30 -17.2(13) .
O2X P6 C29 C28 158.1(13) .
O4X P6 C29 C30 97.9(16) .
O4X P6 C29 C28 -86.8(16) .
O3X P6 C29 C30 -130.6(17) .
O3X P6 C29 C28 44.7(17) .
O9 P3 O7 Gd01 93.1(6) .
O9 P3 C12 C11 148.3(4) .
O9 P3 C12 C13 -36.7(5) .
O4 P2 O5 Gd01 37.8(5) 4
O4 P2 C9 C10 32.0(5) .
O4 P2 C9 C8 -148.4(6) .
O6 P1X O5 Gd01 158.8(9) 4
O6 P1X C9 C10 -13.9(19) .
O6 P1X C9 C8 141.0(11) .
O6 P2 O5 Gd01 165.3(4) 4
O6 P2 C9 C10 -82.0(5) .
O6 P2 C9 C8 97.6(6) .
N1 C1 C2 P1 -177.1(4) .
N1 C1 C2 C3 2.0(7) .
N1 C5 C4 C3 1.4(8) .
N1 C5 C6 N2 -2.8(7) .
N1 C5 C6 C7 176.3(6) .
N3 C11 C12 P3 172.6(4) .
N3 C11 C12 C13 -2.7(8) .
N3 C15 C14 C13 -0.1(7) .
N3 C15 C16 N4 8.1(6) .
N3 C15 C16 C17 -170.1(4) .
N6 C21 C22 P5 179.2(3) .
N6 C21 C22 C23 -0.6(7) .
N5 C26 C27 C28 1.7(9) .
N5 C26 C25 N6 8.1(6) .
N5 C26 C25 C24 -168.1(5) .
N2 C10 C9 P1X 152.6(10) .
N2 C10 C9 P2 179.9(4) .
N2 C10 C9 C8 0.3(8) .
N2 C6 C7 C8 -0.8(10) .
C11 N3 C15 C14 -3.5(7) .
C11 N3 C15 C16 -179.8(4) .
C11 C12 C13 C14 -1.1(8) .
C15 N3 C11 C12 5.0(7) .
C15 C14 C13 C12 2.4(8) .
C1 N1 C5 C4 -1.7(7) .
C1 N1 C5 C6 178.2(4) .
C14 C15 C16 N4 -168.0(4) .
C14 C15 C16 C17 13.8(8) .
C21 N6 C25 C24 -4.9(7) .
C21 N6 C25 C26 178.8(4) .
C21 C22 C23 C24 -2.8(7) .
C12 P3 O7 Gd01 -20.2(6) .
C22 P5 O14 Gd01 -132.5(3) 7_565
C10 N2 C6 C5 -179.5(4) .
C10 N2 C6 C7 1.4(8) .
C10 C9 C8 C7 0.2(10) .
C26 N5 C30 C29 4.8(7) .
C26 C27 C28 C29 2.8(10) .
C30 N5 C26 C27 -5.3(7) .
C30 N5 C26 C25 176.2(4) .
C30 C29 C28 C27 -3.4(9) .
C5 N1 C1 C2 0.0(7) .
C5 C6 C7 C8 -179.9(6) .
C27 C26 C25 N6 -170.3(5) .
C27 C26 C25 C24 13.5(8) .
C9 P1X O5 Gd01 26(3) 4
C9 P2 O5 Gd01 -74.1(5) 4
C9 C8 C7 C6 0.1(11) .
C4 C5 C6 N2 177.2(5) .
C4 C5 C6 C7 -3.8(9) .
C4 C3 C2 P1 176.8(4) .
C4 C3 C2 C1 -2.3(7) .
C28 C29 C30 N5 -0.4(8) .
C6 N2 C10 C9 -1.1(7) .
C6 C5 C4 C3 -178.6(5) .
C16 N4 C20 C19 1.6(7) .
C16 C15 C14 C13 175.7(5) .
C16 C17 C18 C19 2.4(7) .
C19 P4 O12 Gd01 99.2(9) 6_566
C23 C24 C25 N6 1.6(8) .
C23 C24 C25 C26 177.5(5) .
C2 P1 O1 Gd01 -106.7(5) .
C2 C3 C4 C5 0.7(9) .
C18 C17 C16 N4 -1.3(7) .
C18 C17 C16 C15 176.8(4) .
C18 C19 C20 N4 -0.5(7) .
C20 N4 C16 C15 -179.0(4) .
C20 N4 C16 C17 -0.7(7) .
C20 C19 C18 C17 -1.6(7) .
C25 N6 C21 C22 4.5(7) .
C25 C24 C23 C22 2.3(8) .
C25 C26 C27 C28 179.9(6) .
O4A P1X O5 Gd01 -102(2) 4
O4A P1X C9 C10 -137(2) .
O4A P1X C9 C8 18(2) .
