#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:41:16 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/99/7039948.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_7039948
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 H40 Gd2 N6 O24 P6, 0.5(O2), 12(H2 O), 4(Cl), 0.5(H2 O2)'
_chemical_formula_sum            'C30 H65 Cl4 Gd2 N6 O38 P6'
_chemical_formula_weight         1760.00
_chemical_name_systematic        Compound-2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   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                104.138(7)
_cell_angle_beta                 100.605(7)
_cell_angle_gamma                98.755(7)
_cell_formula_units_Z            1
_cell_length_a                   10.362(3)
_cell_length_b                   10.819(3)
_cell_length_c                   14.686(4)
_cell_measurement_reflns_used    4532
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.226
_cell_measurement_theta_min      2.537
_cell_volume                     1535.3(7)
_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      296.15
_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 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0852
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.955
_diffrn_reflns_theta_min         1.984
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1081 before and 0.0802 after correction.
The Ratio of minimum to maximum transmission is 0.6056.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       needle
_exptl_crystal_F_000             877
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.855
_refine_diff_density_min         -2.118
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7328
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0752P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5311
_reflns_number_total             7328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02023b2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
'Adding full bibliography for 7039946--7039953.cif.'
_cod_original_cell_volume        1535.5(7)
_cod_database_code               7039948
_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   0.748
_shelx_estimated_absorpt_t_min   0.303
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.05
Uanis(O19B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.05
3. Others
 Sof(O19B)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(O19A)=Sof(H19A)=Sof(H19B)=FVAR(1)
 Sof(O20B)=Sof(H20C)=Sof(H20D)=1-FVAR(2)
 Sof(O20A)=Sof(H20A)=Sof(H20B)=FVAR(2)
 Fixed Sof: O18(0.5) H17(0.5)
4.a Riding coordinates:
 O3(H3), O5(H5), O7(H7), O10(H10A,H10B), O13(H13A), O20A(H20A,H20B), O19A(H19A,
 H19B), O19B(H19C,H19D), O20B(H20C,H20D)
4.b Free rotating group:
 O12(H12A,H12B), O16(H16A,H16B), O14(H14A,H14B), O15(H15A,H15B)
4.c Rotating group:
 O11(H11A,H11B), O17(H17)
4.d Aromatic/amide H refined with riding coordinates:
 N3(H3A), C11(H11), C13(H13), C14(H14), C0AA(H0AA), C1(H1A), C4(H4), C7(H7A),
 C8(H8), C10(H10)
4.e Fitted hexagon refined as free rotating group:
 N3(C11,C12,C13,C14,C15)
;
_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'
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 0.74524(3) 0.49679(3) 1.01879(2) 0.01834(12) Uani 1 1 d . . . . .
P1 P 0.95293(16) 0.58629(17) 0.85302(12) 0.0167(4) Uani 1 1 d . . . . .
P2 P 0.6330(2) 0.20494(18) 0.09649(13) 0.0273(4) Uani 1 1 d . . . . .
P3 P 0.43504(16) 0.35893(17) 0.81296(12) 0.0162(4) Uani 1 1 d . . . . .
O1 O 0.8532(5) 0.5406(5) 0.9042(4) 0.0344(14) Uani 1 1 d . . . . .
O2 O 1.0866(5) 0.5541(6) 0.8792(4) 0.0396(15) Uani 1 1 d . . . . .
O3 O 0.9640(7) 0.7326(5) 0.8596(4) 0.0504(18) Uani 1 1 d . . . . .
H3 H 1.0430 0.7702 0.8790 0.076 Uiso 1 1 d R . . . .
O4 O 0.5048(6) 0.0997(5) 0.0661(4) 0.0342(13) Uani 1 1 d . . . . .
O5 O 0.7485(6) 0.1460(5) 0.0629(4) 0.0349(13) Uani 1 1 d . . . . .
H5 H 0.7430 0.0725 0.0696 0.052 Uiso 1 1 d R . . . .
O6 O 0.6170(4) 0.3230(4) 0.0621(3) 0.0183(10) Uani 1 1 d . . . . .
O7 O 0.4072(5) 0.2062(5) 0.7826(4) 0.0370(14) Uani 1 1 d . . . . .
H7 H 0.4538 0.1560 0.7591 0.055 Uiso 1 1 d R . . . .
O8 O 0.5576(5) 0.4193(5) 0.8919(3) 0.0270(12) Uani 1 1 d . . . . .
O9 O 0.3073(4) 0.3972(5) 0.8333(3) 0.0207(10) Uani 1 1 d . . . . .
O10 O 0.7985(5) 0.2833(5) 0.9291(4) 0.0310(12) Uani 1 1 d . . . . .
H10A H 0.8761 0.2988 0.9169 0.046 Uiso 1 1 d R . . . .
H10B H 0.7397 0.2488 0.8760 0.046 Uiso 1 1 d R . . . .
O11 O 0.6605(5) 0.6864(5) 0.9900(4) 0.0295(12) Uani 1 1 d . . . . .
H11A H 0.6892 0.7544 1.0415 0.044 Uiso 1 1 d GR . . . .
H11B H 0.5719 0.6698 0.9764 0.044 Uiso 1 1 d GR . . . .
O12 O 0.9307(6) 0.6990(6) 1.1006(4) 0.0402(14) Uani 1 1 d . . . . .
H12A H 0.9314 0.7742 1.0891 0.060 Uiso 1 1 d G . . . .
H12B H 0.9376 0.7099 1.1622 0.060 Uiso 1 1 d G . . . .
N1 N 0.8551(5) 0.5116(6) 0.5627(4) 0.0204(12) Uani 1 1 d . . . . .
H1 H 0.861(7) 0.551(7) 0.517(6) 0.03(2) Uiso 1 1 d . . . . .
N2 N 0.7853(5) 0.4158(6) 0.3746(4) 0.0226(13) Uani 1 1 d . . . . .
N3 N 0.5542(5) 0.5614(5) 0.6327(4) 0.055(2) Uani 1 1 d . . . . .
H3A H 0.6028 0.6359 0.6383 0.066 Uiso 1 1 calc R . . . .
C11 C 0.5386(4) 0.5237(4) 0.7146(3) 0.0309(18) Uani 1 1 d G . . . .
H11 H 0.5807 0.5791 0.7755 0.037 Uiso 1 1 calc R . . . .
C12 C 0.4601(4) 0.4032(4) 0.7055(3) 0.0176(14) Uani 1 1 d G . . . .
C13 C 0.3972(5) 0.3204(4) 0.6145(3) 0.040(2) Uani 1 1 d G . . . .
H13 H 0.3446 0.2397 0.6084 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4128(5) 0.3580(6) 0.5325(2) 0.050(3) Uani 1 1 d G . . . .
H14 H 0.3707 0.3026 0.4716 0.060 Uiso 1 1 calc R . . . .
C15 C 0.4913(6) 0.4785(7) 0.5416(3) 0.054(3) Uani 1 1 d G U . . .
C0AA C 0.8090(6) 0.3805(7) 0.6929(5) 0.0203(14) Uani 1 1 d . . . . .
H0AA H 0.7918 0.3356 0.7373 0.024 Uiso 1 1 calc R . . . .
C1 C 0.9044(6) 0.5723(6) 0.6571(5) 0.0178(14) Uani 1 1 d . . . . .
H1A H 0.9526 0.6578 0.6766 0.021 Uiso 1 1 calc R . . . .
C2 C 0.8833(6) 0.5075(7) 0.7256(5) 0.0163(13) Uani 1 1 d . . . . .
C4 C 0.7608(7) 0.3203(7) 0.5960(5) 0.0241(15) Uani 1 1 d . . . . .
H4 H 0.7119 0.2350 0.5751 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7850(6) 0.3869(7) 0.5297(5) 0.0194(14) Uani 1 1 d . . . . .
C6 C 0.7414(6) 0.3333(7) 0.4229(5) 0.0202(14) Uani 1 1 d . . . . .
C7 C 0.6626(8) 0.2113(7) 0.3789(5) 0.0309(18) Uani 1 1 d . . . . .
H7A H 0.6333 0.1583 0.4153 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6275(8) 0.1684(7) 0.2778(5) 0.0279(17) Uani 1 1 d . . . . .
H8 H 0.5759 0.0856 0.2459 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6714(7) 0.2525(7) 0.2258(5) 0.0233(15) Uani 1 1 d . . . . .
C10 C 0.7498(6) 0.3740(7) 0.2783(5) 0.0207(14) Uani 1 1 d . . . . .
H10 H 0.7796 0.4300 0.2440 0.025 Uiso 1 1 calc R . . . .
O18 O 1.0192(19) 0.9314(16) 1.0051(14) 0.109(8) Uani 0.5 1 d . . . A 1
O16 O 1.1965(7) 1.0609(8) 0.8790(8) 0.082(3) Uani 1 1 d . . . . .
H16A H 1.1390 1.0656 0.9136 0.124 Uiso 1 1 d G . . . .
H16B H 1.1613 1.0652 0.8231 0.124 Uiso 1 1 d G . . . .
O13 O 0.9490(6) 0.6976(6) 0.4868(4) 0.0387(15) Uani 1 1 d . . . . .
H13A H 0.9805 0.7714 0.5280 0.058 Uiso 1 1 d R . . . .
H13B H 0.931(10) 0.694(10) 0.435(7) 0.058 Uiso 1 1 d R . . . .
O14 O 1.0750(5) 1.2615(6) 0.6954(4) 0.0396(14) Uani 1 1 d . . . . .
H14A H 1.1380 1.3164 0.7380 0.059 Uiso 1 1 d G . . . .
H14B H 1.0915 1.1856 0.6883 0.059 Uiso 1 1 d G . . . .
O20A O 0.7570(17) 0.863(2) 0.7089(15) 0.104(8) Uani 0.55(2) 1 d . . . B 2
H20A H 0.8331 0.8573 0.6964 0.156 Uiso 0.55(2) 1 d R . . B 2
H20B H 0.7328 0.9288 0.6944 0.156 Uiso 0.55(2) 1 d R . . B 2
Cl1 Cl 0.6210(4) 0.0993(4) 0.7208(3) 0.1065(13) Uani 1 1 d . . . . .
O17 O 0.5000 0.0000 0.5000 0.150(7) Uani 1 2 d S T P . .
H17 H 0.4218 0.0184 0.5182 0.224 Uiso 0.5 1 d GR . . . .
Cl2 Cl 1.0306(3) 0.9538(2) 0.6585(2) 0.0636(7) Uani 1 1 d . . . . .
O19A O 0.7442(17) 0.8748(15) 0.9018(16) 0.039(7) Uani 0.40(3) 1 d . . . C 2
H19A H 0.8097 0.8428 0.8862 0.058 Uiso 0.40(3) 1 d R . . C 2
H19B H 0.6845 0.8150 0.9064 0.058 Uiso 0.40(3) 1 d R . . C 2
O19B O 0.7099(18) 0.854(2) 0.8317(19) 0.133(9) Uani 0.60(3) 1 d . U . C 1
H19C H 0.7728 0.9176 0.8657 0.199 Uiso 0.60(3) 1 d R . . C 1
H19D H 0.6421 0.8543 0.8566 0.199 Uiso 0.60(3) 1 d R . . C 1
O15 O 0.2186(9) 0.0134(9) 0.5109(7) 0.086(3) Uani 1 1 d . . . . .
H15A H 0.1594 -0.0362 0.5261 0.129 Uiso 1 1 d G . . . .
H15B H 0.1817 0.0401 0.4649 0.129 Uiso 1 1 d G . . . .
O20B O 0.7079(19) 0.798(2) 0.6261(15) 0.079(8) Uani 0.45(2) 1 d . . . B 1
H20C H 0.7104 0.8240 0.6861 0.118 Uiso 0.45(2) 1 d R . . B 1
H20D H 0.7736 0.8430 0.6136 0.118 Uiso 0.45(2) 1 d R . . B 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'
Cl Cl 0.1484 0.1585 '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
O1 Gd1 O2 101.3(2) . 2_767
O1 Gd1 O6 143.13(18) . 1_556
O1 Gd1 O8 84.58(17) . .
O1 Gd1 O9 141.26(18) . 2_667
O1 Gd1 O10 72.71(19) . .
O1 Gd1 O11 78.45(19) . .
O1 Gd1 O12 72.41(18) . .
O2 Gd1 O6 79.70(19) 2_767 1_556
O2 Gd1 O8 146.8(2) 2_767 .
O2 Gd1 O9 83.25(17) 2_767 2_667
O2 Gd1 O10 71.63(19) 2_767 .
O2 Gd1 O11 140.3(2) 2_767 .
O2 Gd1 O12 70.4(2) 2_767 .
O6 Gd1 O10 72.79(16) 1_556 .
O6 Gd1 O11 123.99(16) 1_556 .
O6 Gd1 O12 138.68(17) 1_556 .
O8 Gd1 O6 76.64(16) . 1_556
O8 Gd1 O9 112.51(17) . 2_667
O8 Gd1 O10 79.30(17) . .
O8 Gd1 O11 72.91(18) . .
O8 Gd1 O12 140.90(19) . .
O9 Gd1 O6 75.61(16) 2_667 1_556
O9 Gd1 O10 142.42(17) 2_667 .
O9 Gd1 O11 74.41(17) 2_667 .
O9 Gd1 O12 73.15(17) 2_667 .
O11 Gd1 O10 141.44(17) . .
O11 Gd1 O12 71.79(19) . .
O12 Gd1 O10 120.93(18) . .
O1 P1 O2 115.0(3) . .
O1 P1 O3 111.7(4) . .
O1 P1 C2 106.3(3) . .
O2 P1 O3 111.9(4) . .
O2 P1 C2 108.0(3) . .
O3 P1 C2 103.0(3) . .
O4 P2 O5 109.7(3) . .
O4 P2 C9 105.0(3) . .
O5 P2 C9 108.3(3) . .
O6 P2 O4 113.6(3) . .
O6 P2 O5 111.3(3) . .
O6 P2 C9 108.7(3) . .
O7 P3 C12 104.8(3) . .
O8 P3 O7 112.9(3) . .
O8 P3 O9 115.5(3) . .
O8 P3 C12 109.0(3) . .
O9 P3 O7 106.7(3) . .
O9 P3 C12 107.3(2) . .
P1 O1 Gd1 164.6(3) . .
P1 O2 Gd1 153.5(3) . 2_767
P1 O3 H3 109.4 . .
P2 O5 H5 109.5 . .
P2 O6 Gd1 141.0(3) . 1_554
P3 O7 H7 129.4 . .
P3 O8 Gd1 175.0(3) . .
P3 O9 Gd1 131.0(3) . 2_667
Gd1 O10 H10A 109.4 . .
Gd1 O10 H10B 109.8 . .
H10A O10 H10B 109.1 . .
Gd1 O11 H11A 111.1 . .
Gd1 O11 H11B 110.7 . .
H11A O11 H11B 107.8 . .
Gd1 O12 H12A 124.6 . .
Gd1 O12 H12B 104.9 . .
H12A O12 H12B 108.3 . .
C1 N1 H1 123(5) . .
C1 N1 C5 122.7(6) . .
C5 N1 H1 114(5) . .
C10 N2 C6 116.9(6) . .
C11 N3 H3A 120.0 . .
C11 N3 C15 120.0 . .
C15 N3 H3A 120.0 . .
N3 C11 H11 120.0 . .
N3 C11 C12 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 P3 119.3(3) . .
C13 C12 P3 120.6(3) . .
C13 C12 C11 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 H14 120.0 . .
C13 C14 C15 120.0 . .
C15 C14 H14 120.0 . .
N3 C15 C15 118.4(9) . 2_666
C14 C15 N3 120.0 . .
C14 C15 C15 121.6(9) . 2_666
C2 C0AA H0AA 119.5 . .
C4 C0AA H0AA 119.5 . .
C4 C0AA C2 120.9(6) . .
N1 C1 H1A 120.0 . .
N1 C1 C2 120.1(6) . .
C2 C1 H1A 120.0 . .
C0AA C2 P1 121.5(5) . .
C1 C2 P1 120.7(5) . .
C1 C2 C0AA 117.8(6) . .
C0AA C4 H4 120.1 . .
C0AA C4 C5 119.8(7) . .
C5 C4 H4 120.1 . .
N1 C5 C4 118.6(6) . .
N1 C5 C6 115.8(6) . .
C4 C5 C6 125.6(6) . .
N2 C6 C5 113.7(6) . .
N2 C6 C7 123.8(6) . .
C7 C6 C5 122.5(6) . .
C6 C7 H7A 120.7 . .
C6 C7 C8 118.6(7) . .
C8 C7 H7A 120.7 . .
C7 C8 H8 120.6 . .
C9 C8 C7 118.8(7) . .
C9 C8 H8 120.6 . .
C8 C9 P2 121.8(5) . .
C10 C9 P2 120.7(6) . .
C10 C9 C8 117.4(6) . .
N2 C10 C9 124.5(6) . .
N2 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
H16A O16 H16B 109.5 . .
H13A O13 H13B 119.0 . .
H14A O14 H14B 109.7 . .
H20A O20A H20B 109.5 . .
H19A O19A H19B 109.5 . .
H19C O19B H19D 109.5 . .
H15A O15 H15B 109.4 . .
H20C O20B H20D 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.288(5) .
Gd1 O2 2.306(5) 2_767
Gd1 O6 2.417(4) 1_556
Gd1 O8 2.316(5) .
Gd1 O9 2.395(5) 2_667
Gd1 O10 2.558(5) .
Gd1 O11 2.448(5) .
Gd1 O12 2.551(6) .
P1 O1 1.479(5) .
P1 O2 1.484(5) .
P1 O3 1.547(6) .
P1 C2 1.813(7) .
P2 O4 1.527(6) .
P2 O5 1.543(6) .
P2 O6 1.504(5) .
P2 C9 1.792(7) .
P3 O7 1.568(5) .
P3 O8 1.490(5) .
P3 O9 1.505(5) .
P3 C12 1.808(4) .
O2 Gd1 2.306(5) 2_767
O3 H3 0.8201 .
O5 H5 0.8195 .
O6 Gd1 2.417(4) 1_554
O7 H7 0.8357 .
O9 Gd1 2.395(5) 2_667
O10 H10A 0.8567 .
O10 H10B 0.8564 .
O11 H11A 0.8833 .
O11 H11B 0.8824 .
O12 H12A 0.8703 .
O12 H12B 0.8711 .
N1 H1 0.89(8) .
N1 C1 1.345(8) .
N1 C5 1.355(9) .
N2 C6 1.346(9) .
N2 C10 1.336(8) .
N3 H3A 0.8600 .
N3 C11 1.3900 .
N3 C15 1.3900 .
C11 H11 0.9300 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 H13 0.9300 .
C13 C14 1.3900 .
C14 H14 0.9300 .
C14 C15 1.3900 .
C15 C15 1.441(6) 2_666
C0AA H0AA 0.9300 .
C0AA C2 1.390(9) .
C0AA C4 1.373(9) .
C1 H1A 0.9300 .
C1 C2 1.389(9) .
C4 H4 0.9300 .
C4 C5 1.381(10) .
C5 C6 1.488(9) .
C6 C7 1.374(10) .
C7 H7A 0.9300 .
C7 C8 1.401(10) .
C8 H8 0.9300 .
C8 C9 1.399(10) .
C9 C10 1.390(9) .
C10 H10 0.9300 .
O18 O18 1.63(4) 2_777
O16 H16A 0.8506 .
O16 H16B 0.8501 .
O13 H13A 0.8492 .
O13 H13B 0.74(10) .
O14 H14A 0.8485 .
O14 H14B 0.8494 .
O20A H20A 0.8506 .
O20A H20B 0.8491 .
O17 H17 0.9330 .
O19A H19A 0.8506 .
O19A H19B 0.8497 .
O19B H19C 0.8503 .
O19B H19D 0.8499 .
O15 H15A 0.8508 .
O15 H15B 0.8491 .
O20B H20C 0.8503 .
O20B H20D 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O16 0.82 1.92 2.685(9) 155.2 2_766
N1 H1 O13 0.89(8) 1.90(8) 2.672(8) 145(7) .
C14 H14 O20B 0.93 1.56 2.49(2) 174.8 2_666
O14 H14A O9 0.85 1.96 2.780(7) 162.8 1_665
O19A H19B O11 0.85 2.09 2.785(16) 139.3 .
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
P2 C9 C10 N2 -178.6(5) .
P3 C12 C13 C14 177.3(3) .
O1 P1 O2 Gd1 -24.1(10) 2_767
O1 P1 C2 C0AA -36.5(6) .
O1 P1 C2 C1 144.3(5) .
O2 P1 O1 Gd1 50.1(16) .
O2 P1 C2 C0AA 87.4(6) .
O2 P1 C2 C1 -91.7(6) .
O3 P1 O1 Gd1 -78.8(15) .
O3 P1 O2 Gd1 104.8(9) 2_767
O3 P1 C2 C0AA -154.1(6) .
O3 P1 C2 C1 26.8(6) .
O4 P2 O6 Gd1 -152.2(4) 1_554
O4 P2 C9 C8 25.1(7) .
O4 P2 C9 C10 -156.8(6) .
O5 P2 O6 Gd1 -27.9(5) 1_554
O5 P2 C9 C8 -92.1(7) .
O5 P2 C9 C10 86.1(6) .
O6 P2 C9 C8 146.9(6) .
O6 P2 C9 C10 -35.0(7) .
O7 P3 O9 Gd1 111.9(4) 2_667
O7 P3 C12 C11 -153.5(3) .
O7 P3 C12 C13 29.2(4) .
O8 P3 O9 Gd1 -14.5(5) 2_667
O8 P3 C12 C11 -32.4(4) .
O8 P3 C12 C13 150.3(3) .
O9 P3 C12 C11 93.3(3) .
O9 P3 C12 C13 -83.9(3) .
N1 C1 C2 P1 178.3(5) .
N1 C1 C2 C0AA -0.9(9) .
N1 C5 C6 N2 3.5(9) .
N1 C5 C6 C7 -175.9(7) .
N2 C6 C7 C8 1.2(12) .
N3 C11 C12 P3 -177.3(3) .
N3 C11 C12 C13 0.0 .
C11 N3 C15 C14 0.0 .
C11 N3 C15 C15 179.4(8) 2_666
C11 C12 C13 C14 0.0 .
C12 P3 O9 Gd1 -136.2(3) 2_667
C12 C13 C14 C15 0.0 .
C13 C14 C15 N3 0.0 .
C13 C14 C15 C15 -179.3(8) 2_666
C15 N3 C11 C12 0.0 .
C0AA C4 C5 N1 -0.8(10) .
C0AA C4 C5 C6 178.7(7) .
C1 N1 C5 C4 1.4(10) .
C1 N1 C5 C6 -178.2(6) .
C2 P1 O1 Gd1 169.6(14) .
C2 P1 O2 Gd1 -142.6(8) 2_767
C2 C0AA C4 C5 -0.6(11) .
C4 C0AA C2 P1 -177.7(5) .
C4 C0AA C2 C1 1.4(10) .
C4 C5 C6 N2 -176.0(6) .
C4 C5 C6 C7 4.5(11) .
C5 N1 C1 C2 -0.6(10) .
C5 C6 C7 C8 -179.4(7) .
C6 N2 C10 C9 0.1(10) .
C6 C7 C8 C9 -1.4(12) .
C7 C8 C9 P2 179.2(6) .
C7 C8 C9 C10 1.0(11) .
C8 C9 C10 N2 -0.3(11) .
C9 P2 O6 Gd1 91.3(5) 1_554
C10 N2 C6 C5 180.0(6) .
C10 N2 C6 C7 -0.6(10) .
