#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:41:16 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/99/7039951.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_7039951
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 H26 Co N6 O20 P6 Tb, 5.5(H2 O), 0.5(O)'
_chemical_formula_sum            'C30 H37 Co N6 O26 P6 Tb'
_chemical_formula_weight         1301.32
_chemical_name_systematic        Compound-3c
_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                 116.064(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.203(2)
_cell_length_b                   17.0993(14)
_cell_length_c                   22.983(2)
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      23.340
_cell_measurement_theta_min      2.579
_cell_volume                     8897.3(13)
_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 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0813
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25646
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.955
_diffrn_reflns_theta_min         1.973
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0629 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8869.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       needle
_exptl_crystal_F_000             5192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.001
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0689
_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)+(0.0889P)²+75.5867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7015
_reflns_number_total             10680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02023b2.cif
_cod_data_source_block           Compound-3c
_cod_depositor_comments
'Adding full bibliography for 7039946--7039953.cif.'
_cod_original_cell_volume        8897.4(13)
_cod_database_code               7039951
_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   0.895
_shelx_estimated_absorpt_t_min   0.612
_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(O18A) \\sim Ueq, Uanis(O16A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.003
Uanis(O17A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O24A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Sof(O28A)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(O28)=Sof(H28A)=Sof(H28B)=FVAR(1)
 Sof(O18A)=Sof(O16A)=Sof(O17A)=Sof(H17A)=1-FVAR(2)
 Sof(O16)=Sof(H16)=Sof(O17)=Sof(O18)=FVAR(2)
 Fixed Sof: O24(0.5) H24A(0.5) H24B(0.5) H23A(0.5) H23B(0.5) O27(0.25)
 H27A(0.25) H27B(0.25) O26(0.5) O24A(0.25) H24C(0.25) H24D(0.25)
4.a Riding coordinates:
 O24(H24A,H24B), O23(H23A,H23B), O27(H27A,H27B), O21(H21A,H21B), O24A(H24C,
 H24D), O28A(H28C,H28D), O17A(H17A)
4.b Free rotating group:
 O22(H22A,H22B), O28(H28A,H28B), O25(H25A,H25B)
4.c Rotating group:
 O19(H19A,H19B), O20(H20A,H20B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C27(H27),
  C28(H28), C30(H30)
4.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O8(H8A), O13(H13A), O16(H16)
;
_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
C1 C 0.7291(4) 0.6284(4) 0.7598(4) 0.0171(16) Uani 1 1 d . . . . .
H1 H 0.6983 0.6142 0.7709 0.021 Uiso 1 1 calc R . . . .
C2 C 0.7840(4) 0.5954(4) 0.7941(4) 0.0182(16) Uani 1 1 d . . . . .
C3 C 0.8287(4) 0.6179(5) 0.7772(5) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.8675 0.5978 0.8007 0.033 Uiso 1 1 calc R . . . .
C4 C 0.8166(4) 0.6695(5) 0.7264(5) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.8467 0.6836 0.7141 0.036 Uiso 1 1 calc R . . . .
C5 C 0.7601(4) 0.7004(4) 0.6936(4) 0.0209(17) Uani 1 1 d . . . . .
C6 C 0.7418(4) 0.7545(5) 0.6391(4) 0.0230(18) Uani 1 1 d . . . . .
C7 C 0.7786(5) 0.7864(6) 0.6158(6) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.8197 0.7748 0.6352 0.050 Uiso 1 1 calc R . . . .
C8 C 0.7538(5) 0.8366(7) 0.5625(6) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.7784 0.8576 0.5447 0.059 Uiso 1 1 calc R . . . .
C9 C 0.6956(4) 0.8566(5) 0.5353(4) 0.0266(19) Uani 1 1 d . . . . .
C10 C 0.6616(4) 0.8233(5) 0.5621(4) 0.0238(18) Uani 1 1 d . . . . .
H10 H 0.6207 0.8358 0.5438 0.029 Uiso 1 1 calc R . . . .
C11 C 0.6015(4) 0.7021(4) 0.7577(4) 0.0182(16) Uani 1 1 d . . . . .
H11 H 0.6106 0.7554 0.7694 0.022 Uiso 1 1 calc R . . . .
C12 C 0.5862(4) 0.6546(4) 0.7972(4) 0.0181(16) Uani 1 1 d . . . . .
C13 C 0.5703(4) 0.5781(4) 0.7769(4) 0.0178(16) Uani 1 1 d . . . . .
H13 H 0.5594 0.5438 0.8023 0.021 Uiso 1 1 calc R . . . .
C14 C 0.5701(4) 0.5508(5) 0.7197(4) 0.0182(16) Uani 1 1 d . . . . .
H14 H 0.5583 0.4987 0.7053 0.022 Uiso 1 1 calc R . . . .
C15 C 0.5875(3) 0.6011(4) 0.6844(3) 0.0115(14) Uani 1 1 d . . . . .
C16 C 0.5920(3) 0.5792(4) 0.6252(3) 0.0113(14) Uani 1 1 d . . . . .
C17 C 0.5701(3) 0.5116(4) 0.5908(4) 0.0164(15) Uani 1 1 d . . . . .
H17 H 0.5517 0.4734 0.6058 0.020 Uiso 1 1 calc R . . . .
C18 C 0.5753(3) 0.5000(4) 0.5336(4) 0.0174(16) Uani 1 1 d . . . . .
H18 H 0.5593 0.4542 0.5086 0.021 Uiso 1 1 calc R . . . .
C19 C 0.6036(3) 0.5546(4) 0.5130(4) 0.0160(15) Uani 1 1 d . . . . .
C20 C 0.6262(3) 0.6214(4) 0.5511(4) 0.0149(15) Uani 1 1 d . . . . .
H20 H 0.6468 0.6589 0.5383 0.018 Uiso 1 1 calc R . . . .
C21 C 0.6997(3) 0.8368(4) 0.7659(4) 0.0150(15) Uani 1 1 d . . . . .
H21 H 0.7327 0.8026 0.7812 0.018 Uiso 1 1 calc R . . . .
C22 C 0.7005(3) 0.9003(4) 0.8040(4) 0.0144(14) Uani 1 1 d . . . . .
C23 C 0.6523(3) 0.9498(4) 0.7804(4) 0.0174(16) Uani 1 1 d . . . . .
H23 H 0.6509 0.9930 0.8056 0.021 Uiso 1 1 calc R . . . .
C24 C 0.6066(4) 0.9368(4) 0.7204(4) 0.0194(17) Uani 1 1 d . . . . .
H24 H 0.5739 0.9716 0.7035 0.023 Uiso 1 1 calc R . . . .
C25 C 0.6086(3) 0.8721(4) 0.6848(4) 0.0133(14) Uani 1 1 d . . . . .
C26 C 0.5611(4) 0.8507(5) 0.6222(4) 0.0197(17) Uani 1 1 d . . . . .
C27 C 0.5149(4) 0.8989(5) 0.5849(5) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.5122 0.9501 0.5995 0.042 Uiso 1 1 calc R . . . .
C28 C 0.4725(4) 0.8722(5) 0.5262(5) 0.032(2) Uani 1 1 d . . . . .
H28 H 0.4412 0.9057 0.4992 0.039 Uiso 1 1 calc R . . . .
C29 C 0.4756(4) 0.7961(5) 0.5066(4) 0.0207(17) Uani 1 1 d . . . . .
C30 C 0.5228(4) 0.7522(4) 0.5456(4) 0.0182(16) Uani 1 1 d . . . . .
H30 H 0.5252 0.6999 0.5330 0.022 Uiso 1 1 calc R . . . .
Co1 Co 0.64059(5) 0.72793(5) 0.65663(5) 0.0129(2) Uani 1 1 d . . . . .
N1 N 0.7168(3) 0.6804(4) 0.7109(3) 0.0147(13) Uani 1 1 d . U . . .
N2 N 0.6834(3) 0.7741(4) 0.6125(3) 0.0190(14) Uani 1 1 d . . . . .
N3 N 0.6039(3) 0.6762(3) 0.7040(3) 0.0119(12) Uani 1 1 d . . . . .
N4 N 0.6197(3) 0.6340(3) 0.6048(3) 0.0130(12) Uani 1 1 d . . . . .
N5 N 0.6540(3) 0.8219(3) 0.7082(3) 0.0120(12) Uani 1 1 d . . . . .
N6 N 0.5663(3) 0.7788(4) 0.6011(3) 0.0152(13) Uani 1 1 d . . . . .
O1 O 0.7532(3) 0.5461(4) 0.8847(3) 0.0284(14) Uani 1 1 d . . . . .
O2 O 0.7764(3) 0.4443(3) 0.8215(3) 0.0280(14) Uani 1 1 d . . . . .
O3 O 0.8589(3) 0.5194(5) 0.9020(3) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.7090(3) 0.9811(4) 0.4734(4) 0.0439(18) Uani 1 1 d . . . . .
O5 O 0.6112(4) 0.9633(5) 0.4772(5) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.6085 1.0104 0.4658 0.097 Uiso 1 1 calc GR . . . .
O6 O 0.6374(5) 0.8753(5) 0.4101(4) 0.073(3) Uani 1 1 d . . . . .
O7 O 0.6537(3) 0.6690(4) 0.9248(3) 0.0318(15) Uani 1 1 d . . . . .
O8 O 0.5439(3) 0.6536(4) 0.8856(3) 0.0262(13) Uani 1 1 d . . . . .
H8A H 0.5517 0.6059 0.8938 0.039 Uiso 1 1 calc GR . . . .
O9 O 0.5848(4) 0.7797(4) 0.8666(3) 0.0431(19) Uani 1 1 d . . . . .
O10 O 0.6138(3) 0.6211(4) 0.4128(3) 0.0301(15) Uani 1 1 d . . . . .
O11 O 0.6663(3) 0.4954(4) 0.4526(3) 0.0297(14) Uani 1 1 d . . . . .
O12 O 0.5538(3) 0.4956(4) 0.3955(3) 0.0300(14) Uani 1 1 d . . . . .
O13 O 0.7620(3) 1.0087(3) 0.8906(3) 0.0289(14) Uani 1 1 d . . . . .
H13A H 0.7401 1.0185 0.9087 0.043 Uiso 1 1 calc GR . . . .
O14 O 0.7538(3) 0.8744(4) 0.9323(3) 0.0258(13) Uani 1 1 d . . . . .
O15 O 0.8174(3) 0.8961(4) 0.8735(3) 0.0253(13) Uani 1 1 d . . . . .
O16 O 0.4192(3) 0.6727(4) 0.4380(4) 0.0295(19) Uani 0.873(11) 1 d . . . A 1
H16 H 0.3856 0.6594 0.4338 0.044 Uiso 0.873(11) 1 calc GR . . A 1
O17 O 0.4440(4) 0.7798(5) 0.3799(4) 0.034(2) Uani 0.873(11) 1 d . . . A 1
O18 O 0.3621(3) 0.7985(4) 0.4167(3) 0.032(2) Uani 0.873(11) 1 d . . . A 1
O19 O 0.7494(4) 0.7100(4) 0.9038(5) 0.069(3) Uani 1 1 d . . . . .
H19A H 0.7793 0.7017 0.8930 0.104 Uiso 1 1 d GR . . . .
H19B H 0.7576 0.7540 0.9278 0.104 Uiso 1 1 d GR . . . .
O20 O 0.8369(4) 0.6397(7) 1.0201(5) 0.083(4) Uani 1 1 d . . . . .
H20A H 0.8542 0.6352 0.9943 0.125 Uiso 1 1 d GR . . . .
H20B H 0.8564 0.6113 1.0551 0.125 Uiso 1 1 d GR . . . .
P1 P 0.79454(10) 0.52349(13) 0.85643(10) 0.0217(5) Uani 1 1 d . . . . .
P2 P 0.66283(13) 0.92249(16) 0.46664(14) 0.0393(7) Uani 1 1 d . . . . .
P3 P 0.59373(11) 0.69294(13) 0.87428(11) 0.0245(5) Uani 1 1 d . . . . .
P4 P 0.60960(10) 0.53863(13) 0.43802(10) 0.0199(4) Uani 1 1 d . . . . .
P5 P 0.76381(9) 0.91845(12) 0.88111(10) 0.0182(4) Uani 1 1 d . . . . .
P6 P 0.42044(10) 0.76147(13) 0.42826(11) 0.0244(5) Uani 1 1 d . . . . .
Tb1 Tb 0.73742(2) 0.59513(2) 0.96616(2) 0.02137(13) Uani 1 1 d . . . . .
O22 O 0.5643(5) 0.7493(6) 0.4220(5) 0.078(3) Uani 1 1 d . . . . .
H22A H 0.5304 0.7620 0.3907 0.116 Uiso 1 1 d G . . . .
H22B H 0.5784 0.7086 0.4104 0.116 Uiso 1 1 d G . . . .
O28 O 0.5851(6) 0.3150(8) 0.7297(6) 0.073(5) Uani 0.84(2) 1 d . . . B 2
H28A H 0.5727 0.3233 0.7590 0.109 Uiso 0.84(2) 1 d G . . B 2
H28B H 0.5665 0.3457 0.6969 0.109 Uiso 0.84(2) 1 d G . . B 2
O25 O 0.6698(4) 0.4209(6) 0.7360(5) 0.070(3) Uani 1 1 d . . . . .
H25A H 0.6452 0.3826 0.7303 0.105 Uiso 1 1 d G . . . .
H25B H 0.7053 0.4063 0.7628 0.105 Uiso 1 1 d G . . . .
O24 O 0.5621(10) 0.8084(14) 0.2961(13) 0.093(7) Uani 0.5 1 d . U . C 2
H24A H 0.5685 0.7689 0.3222 0.139 Uiso 0.5 1 d R . . C 2
H24B H 0.5502 0.7913 0.2567 0.139 Uiso 0.5 1 d R . . C 2
O23 O 0.5000 0.8475(8) 0.7500 0.091(6) Uani 1 2 d S T P . .
H23A H 0.5208 0.8824 0.7417 0.137 Uiso 0.5 1 d R . . . .
H23B H 0.5196 0.8052 0.7668 0.137 Uiso 0.5 1 d R . . . .
O27 O 0.5000 0.9933(17) 0.2500 0.080(8) Uani 0.5 2 d S TU P D 2
H27A H 0.5143 0.9566 0.2789 0.119 Uiso 0.25 1 d R . . D 2
H27B H 0.4740 0.9735 0.2138 0.119 Uiso 0.25 1 d R . . D 2
O21 O 0.4938(5) 0.9214(5) 0.3654(7) 0.093(4) Uani 1 1 d . . . . .
H21A H 0.4848 0.8905 0.3324 0.139 Uiso 1 1 d R . . . .
H21B H 0.4731 0.9087 0.3859 0.139 Uiso 1 1 d R . . . .
O26 O 0.5111(17) 0.6059(11) 0.2714(10) 0.090(9) Uani 0.5 1 d . . . E 2
O24A O 0.5619(18) 0.883(3) 0.2736(17) 0.082(13) Uani 0.25 1 d . U . F 1
H24C H 0.5871 0.9064 0.3083 0.123 Uiso 0.25 1 d R . . F 1
H24D H 0.5275 0.8813 0.2740 0.123 Uiso 0.25 1 d R . . F 1
O28A O 0.594(2) 0.636(3) 0.283(2) 0.046(15) Uani 0.16(2) 1 d . . . B 1
H28C H 0.5772 0.6328 0.3096 0.069 Uiso 0.16(2) 1 d R . . B 1
H28D H 0.6014 0.6842 0.2789 0.069 Uiso 0.16(2) 1 d R . . B 1
O18A O 0.419(2) 0.818(3) 0.387(2) 0.029(13) Uani 0.127(11) 1 d . U . A 2
O16A O 0.372(2) 0.731(3) 0.436(2) 0.023(11) Uani 0.127(11) 1 d . U . A 2
O17A O 0.457(2) 0.679(3) 0.413(3) 0.033(13) Uani 0.127(11) 1 d . U . A 2
H17A H 0.4800 0.6943 0.3973 0.050 Uiso 0.127(11) 1 d R . . A 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'
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'
Tb Tb -0.1723 4.1537 '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
C2 C1 H1 118.4 . .
N1 C1 H1 118.4 . .
N1 C1 C2 123.3(7) . .
C1 C2 C3 117.3(8) . .
C1 C2 P1 119.4(6) . .
C3 C2 P1 123.3(6) . .
C2 C3 H3 119.9 . .
C4 C3 C2 120.2(8) . .
C4 C3 H3 119.9 . .
C3 C4 H4 120.3 . .
C3 C4 C5 119.5(8) . .
C5 C4 H4 120.3 . .
C4 C5 C6 124.6(7) . .
N1 C5 C4 120.7(8) . .
N1 C5 C6 114.7(7) . .
C7 C6 C5 125.1(9) . .
N2 C6 C5 114.3(7) . .
N2 C6 C7 120.6(8) . .
C6 C7 H7 121.1 . .
C6 C7 C8 117.9(10) . .
C8 C7 H7 121.1 . .
C7 C8 H8 118.9 . .
C9 C8 C7 122.2(9) . .
C9 C8 H8 118.9 . .
C8 C9 C10 116.6(9) . .
C8 C9 P2 122.7(7) . .
C10 C9 P2 120.6(7) . .
C9 C10 H10 118.4 . .
N2 C10 C9 123.1(9) . .
N2 C10 H10 118.4 . .
C12 C11 H11 118.4 . .
N3 C11 H11 118.4 . .
N3 C11 C12 123.1(7) . .
C11 C12 P3 119.0(6) . .
C13 C12 C11 116.8(7) . .
C13 C12 P3 124.0(6) . .
C12 C13 H13 119.5 . .
C12 C13 C14 121.0(7) . .
C14 C13 H13 119.5 . .
C13 C14 H14 120.8 . .
C15 C14 C13 118.4(7) . .
C15 C14 H14 120.8 . .
C14 C15 C16 124.1(7) . .
N3 C15 C14 121.5(7) . .
N3 C15 C16 114.3(6) . .
C17 C16 C15 125.2(7) . .
N4 C16 C15 113.8(6) . .
N4 C16 C17 121.0(7) . .
C16 C17 H17 120.5 . .
C16 C17 C18 119.0(7) . .
C18 C17 H17 120.5 . .
C17 C18 H18 119.8 . .
C19 C18 C17 120.4(7) . .
C19 C18 H18 119.8 . .
C18 C19 C20 117.8(7) . .
C18 C19 P4 119.7(6) . .
C20 C19 P4 122.4(6) . .
C19 C20 H20 119.0 . .
N4 C20 C19 122.1(7) . .
N4 C20 H20 119.0 . .
C22 C21 H21 118.7 . .
N5 C21 H21 118.7 . .
N5 C21 C22 122.6(7) . .
C21 C22 P5 120.7(6) . .
C23 C22 C21 117.7(7) . .
C23 C22 P5 121.5(6) . .
C22 C23 H23 120.0 . .
C24 C23 C22 120.1(7) . .
C24 C23 H23 120.0 . .
C23 C24 H24 120.4 . .
C23 C24 C25 119.3(7) . .
C25 C24 H24 120.4 . .
C24 C25 C26 123.7(7) . .
N5 C25 C24 121.3(7) . .
N5 C25 C26 114.9(6) . .
C27 C26 C25 124.6(7) . .
N6 C26 C25 114.6(7) . .
N6 C26 C27 120.7(8) . .
C26 C27 H27 120.3 . .
C26 C27 C28 119.5(8) . .
C28 C27 H27 120.3 . .
C27 C28 H28 120.2 . .
C27 C28 C29 119.7(8) . .
C29 C28 H28 120.2 . .
C28 C29 P6 119.7(7) . .
C30 C29 C28 117.6(8) . .
C30 C29 P6 122.6(6) . .
C29 C30 H30 118.3 . .
N6 C30 C29 123.5(7) . .
N6 C30 H30 118.3 . .
N2 Co1 N1 83.5(3) . .
N2 Co1 N6 94.1(3) . .
N3 Co1 N1 91.7(3) . .
N3 Co1 N2 175.1(3) . .
N3 Co1 N4 84.1(3) . .
N3 Co1 N5 91.9(2) . .
N3 Co1 N6 90.7(3) . .
N4 Co1 N1 88.4(3) . .
N4 Co1 N2 94.6(3) . .
N4 Co1 N5 174.5(3) . .
N4 Co1 N6 92.6(3) . .
N5 Co1 N1 95.5(3) . .
N5 Co1 N2 89.7(2) . .
N5 Co1 N6 83.6(3) . .
N6 Co1 N1 177.4(3) . .
C1 N1 C5 119.1(7) . .
C1 N1 Co1 127.2(5) . .
C5 N1 Co1 113.7(6) . .
C6 N2 Co1 113.8(5) . .
C10 N2 C6 119.6(7) . .
C10 N2 Co1 126.6(6) . .
C11 N3 C15 119.1(6) . .
C11 N3 Co1 126.7(5) . .
C15 N3 Co1 113.4(5) . .
C16 N4 Co1 113.6(5) . .
C20 N4 C16 119.7(6) . .
C20 N4 Co1 126.5(5) . .
C21 N5 Co1 127.2(5) . .
C25 N5 C21 119.0(6) . .
C25 N5 Co1 113.4(5) . .
C26 N6 Co1 112.9(5) . .
C30 N6 C26 118.8(7) . .
C30 N6 Co1 128.2(5) . .
P1 O1 Tb1 150.5(4) . .
P2 O4 Tb1 144.2(5) . 4_656
P2 O5 H5 109.5 . .
P3 O7 Tb1 154.9(4) . .
P3 O8 H8A 109.5 . .
P4 O11 Tb1 166.3(4) . 6_565
P5 O13 H13A 109.5 . .
P5 O14 Tb1 134.6(3) . 7_667
P6 O16 H16 109.5 . .
H19A O19 H19B 107.8 . .
Tb1 O19 H19A 110.9 . .
Tb1 O19 H19B 110.7 . .
H20A O20 H20B 108.9 . .
Tb1 O20 H20A 109.9 . .
Tb1 O20 H20B 109.6 . .
O1 P1 C2 106.2(4) . .
O1 P1 O2 110.4(4) . .
O2 P1 C2 106.1(4) . .
O3 P1 C2 108.7(4) . .
O3 P1 O1 117.0(4) . .
O3 P1 O2 107.9(4) . .
O4 P2 C9 106.9(4) . .
O4 P2 O5 110.1(5) . .
O5 P2 C9 103.3(5) . .
O6 P2 C9 107.0(5) . .
O6 P2 O4 119.6(6) . .
O6 P2 O5 108.6(6) . .
O7 P3 C12 107.1(4) . .
O7 P3 O8 111.5(4) . .
O8 P3 C12 105.3(4) . .
O9 P3 C12 107.2(4) . .
O9 P3 O7 114.1(4) . .
O9 P3 O8 111.2(4) . .
O10 P4 C19 105.5(3) . .
O11 P4 C19 109.2(4) . .
O11 P4 O10 108.4(4) . .
O12 P4 C19 104.2(3) . .
O12 P4 O10 113.6(4) . .
O12 P4 O11 115.4(4) . .
O13 P5 C22 103.8(3) . .
O14 P5 C22 107.4(3) . .
O14 P5 O13 111.0(4) . .
O15 P5 C22 107.2(3) . .
O15 P5 O13 110.8(4) . .
O15 P5 O14 115.8(4) . .
O16 P6 C29 103.4(4) . .
O17 P6 C29 106.6(4) . .
O17 P6 O16 110.7(5) . .
O17 P6 O18 116.9(5) . .
O18 P6 C29 107.3(4) . .
O18 P6 O16 111.0(4) . .
O18A P6 C29 104(2) . .
O18A P6 O16A 126(3) . .
O18A P6 O17A 107(3) . .
O16A P6 C29 108.5(18) . .
O16A P6 O17A 107(2) . .
O17A P6 C29 102.3(17) . .
O1 Tb1 O4 85.3(2) . 4_646
O1 Tb1 O7 109.4(2) . .
O1 Tb1 O11 92.8(2) . 6_566
O1 Tb1 O14 163.2(2) . 7_667
O1 Tb1 O19 73.0(2) . .
O1 Tb1 O20 91.3(3) . .
O4 Tb1 O19 140.6(3) 4_646 .
O7 Tb1 O4 149.7(3) . 4_646
O7 Tb1 O11 78.0(2) . 6_566
O7 Tb1 O14 87.5(2) . 7_667
O7 Tb1 O19 69.7(3) . .
O7 Tb1 O20 127.6(3) . .
O11 Tb1 O4 74.9(2) 6_566 4_646
O11 Tb1 O14 90.7(2) 6_566 7_667
O11 Tb1 O19 137.1(3) 6_566 .
O11 Tb1 O20 150.6(4) 6_566 .
O14 Tb1 O4 79.7(2) 7_667 4_646
O14 Tb1 O19 114.6(3) 7_667 .
O14 Tb1 O20 77.8(3) 7_667 .
O20 Tb1 O4 76.5(4) . 4_646
O20 Tb1 O19 71.7(4) . .
H22A O22 H22B 109.3 . .
H28A O28 H28B 109.4 . .
H25A O25 H25B 109.4 . .
H24A O24 H24B 109.5 . .
H23A O23 H23B 112.9 . .
H27A O27 H27B 109.5 . .
H21A O21 H21B 109.5 . .
H24C O24A H24D 109.5 . .
H28C O28A H28D 109.5 . .
P6 O17A H17A 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9500 .
C1 C2 1.377(11) .
C1 N1 1.358(10) .
C2 C3 1.396(12) .
C2 P1 1.817(8) .
C3 H3 0.9500 .
C3 C4 1.387(13) .
C4 H4 0.9500 .
C4 C5 1.389(12) .
C5 C6 1.460(12) .
C5 N1 1.358(9) .
C6 C7 1.372(12) .
C6 N2 1.366(11) .
C7 H7 0.9500 .
C7 C8 1.397(15) .
C8 H8 0.9500 .
C8 C9 1.362(15) .
C9 C10 1.378(11) .
C9 P2 1.816(9) .
C10 H10 0.9500 .
C10 N2 1.340(11) .
C11 H11 0.9500 .
C11 C12 1.394(11) .
C11 N3 1.337(9) .
C12 C13 1.389(10) .
C12 P3 1.818(8) .
C13 H13 0.9500 .
C13 C14 1.392(10) .
C14 H14 0.9500 .
C14 C15 1.379(10) .
C15 C16 1.464(10) .
C15 N3 1.363(9) .
C16 C17 1.371(10) .
C16 N4 1.368(9) .
C17 H17 0.9500 .
C17 C18 1.393(11) .
C18 H18 0.9500 .
C18 C19 1.378(11) .
C19 C20 1.400(10) .
C19 P4 1.814(8) .
C20 H20 0.9500 .
C20 N4 1.333(9) .
C21 H21 0.9500 .
C21 C22 1.389(10) .
C21 N5 1.344(10) .
C22 C23 1.380(11) .
C22 P5 1.817(8) .
C23 H23 0.9500 .
C23 C24 1.371(11) .
C24 H24 0.9500 .
C24 C25 1.389(10) .
C25 C26 1.457(11) .
C25 N5 1.340(10) .
C26 C27 1.376(13) .
C26 N6 1.349(10) .
C27 H27 0.9500 .
C27 C28 1.381(13) .
C28 H28 0.9500 .
C28 C29 1.390(12) .
C29 C30 1.358(12) .
C29 P6 1.825(8) .
C30 H30 0.9500 .
C30 N6 1.344(10) .
Co1 N1 1.950(7) .
Co1 N2 1.943(6) .
Co1 N3 1.926(6) .
Co1 N4 1.930(6) .
Co1 N5 1.937(6) .
Co1 N6 1.947(7) .
O1 P1 1.501(6) .
O1 Tb1 2.241(6) .
O2 P1 1.537(7) .
O3 P1 1.496(7) .
O4 P2 1.491(7) .
O4 Tb1 2.431(7) 4_656
O5 H5 0.8400 .
O5 P2 1.586(9) .
O6 P2 1.421(10) .
O7 P3 1.503(7) .
O7 Tb1 2.279(7) .
O8 H8A 0.8400 .
O8 P3 1.545(6) .
O9 P3 1.499(7) .
O10 P4 1.546(6) .
O11 P4 1.510(6) .
O11 Tb1 2.284(6) 6_565
O12 P4 1.506(7) .
O13 H13A 0.8400 .
O13 P5 1.562(6) .
O14 P5 1.510(6) .
O14 Tb1 2.304(6) 7_667
O15 P5 1.488(6) .
O16 H16 0.8400 .
O16 P6 1.537(7) .
O17 P6 1.506(8) .
O18 P6 1.514(7) .
O19 H19A 0.9024 .
O19 H19B 0.9012 .
O19 Tb1 2.526(8) .
O20 H20A 0.8812 .
O20 H20B 0.8800 .
O20 Tb1 2.382(8) .
P6 O18A 1.33(5) .
P6 O16A 1.42(4) .
P6 O17A 1.81(5) .
Tb1 O4 2.431(7) 4_646
Tb1 O11 2.284(6) 6_566
Tb1 O14 2.304(6) 7_667
O22 H22A 0.8688 .
O22 H22B 0.8724 .
O28 H28A 0.8708 .
O28 H28B 0.8687 .
O25 H25A 0.8712 .
O25 H25B 0.8710 .
O24 H24A 0.8703 .
O24 H24B 0.8701 .
O23 H23A 0.8697 .
O23 H23B 0.8657 .
O27 H27A 0.8696 .
O27 H27B 0.8700 .
O21 H21A 0.8695 .
O21 H21B 0.8698 .
O26 O26 0.89(5) 2_655
O24A H24C 0.8699 .
O24A H24D 0.8706 .
O28A H28C 0.8697 .
O28A H28D 0.8704 .
O17A H17A 0.8395 .
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
C1 C2 C3 C4 -2.2(12) .
C1 C2 P1 O1 -32.1(7) .
C1 C2 P1 O2 85.4(7) .
C1 C2 P1 O3 -158.8(6) .
C2 C1 N1 C5 1.1(11) .
C2 C1 N1 Co1 177.3(6) .
C2 C3 C4 C5 1.9(14) .
C3 C2 P1 O1 149.8(7) .
C3 C2 P1 O2 -92.7(8) .
C3 C2 P1 O3 23.1(8) .
C3 C4 C5 C6 -179.4(8) .
C3 C4 C5 N1 -0.1(13) .
C4 C5 C6 C7 -4.9(14) .
C4 C5 C6 N2 177.0(8) .
C4 C5 N1 C1 -1.4(11) .
C4 C5 N1 Co1 -178.1(7) .
C5 C6 C7 C8 179.2(10) .
C5 C6 N2 C10 -179.8(7) .
C5 C6 N2 Co1 2.2(9) .
C6 C5 N1 C1 177.9(7) .
C6 C5 N1 Co1 1.2(9) .
C6 C7 C8 C9 2.5(18) .
C7 C6 N2 C10 2.0(12) .
C7 C6 N2 Co1 -175.9(8) .
C7 C8 C9 C10 -1.4(17) .
C7 C8 C9 P2 179.3(9) .
C8 C9 C10 N2 0.5(13) .
C8 C9 P2 O4 -33.5(10) .
C8 C9 P2 O5 -149.6(9) .
C8 C9 P2 O6 95.8(10) .
C9 C10 N2 C6 -0.8(12) .
C9 C10 N2 Co1 176.8(6) .
C10 C9 P2 O4 147.3(7) .
C10 C9 P2 O5 31.1(9) .
C10 C9 P2 O6 -83.5(9) .
C11 C12 C13 C14 0.3(12) .
C11 C12 P3 O7 -93.3(7) .
C11 C12 P3 O8 147.9(7) .
C11 C12 P3 O9 29.5(8) .
C12 C11 N3 C15 3.9(12) .
C12 C11 N3 Co1 -165.1(6) .
C12 C13 C14 C15 1.5(12) .
C13 C12 P3 O7 81.5(8) .
C13 C12 P3 O8 -37.3(8) .
C13 C12 P3 O9 -155.7(7) .
C13 C14 C15 C16 177.0(7) .
C13 C14 C15 N3 -0.8(11) .
C14 C15 C16 C17 12.3(12) .
C14 C15 C16 N4 -169.2(7) .
C14 C15 N3 C11 -1.9(11) .
C14 C15 N3 Co1 168.5(6) .
C15 C16 C17 C18 177.1(7) .
C15 C16 N4 C20 -179.3(7) .
C15 C16 N4 Co1 -3.7(8) .
C16 C15 N3 C11 -179.8(7) .
C16 C15 N3 Co1 -9.4(8) .
C16 C17 C18 C19 1.9(12) .
C17 C16 N4 C20 -0.8(11) .
C17 C16 N4 Co1 174.8(6) .
C17 C18 C19 C20 -0.4(11) .
C17 C18 C19 P4 -179.7(6) .
C18 C19 C20 N4 -1.7(12) .
C18 C19 P4 O10 152.9(6) .
C18 C19 P4 O11 -90.8(7) .
C18 C19 P4 O12 33.0(7) .
C19 C20 N4 C16 2.3(11) .
C19 C20 N4 Co1 -172.7(6) .
C20 C19 P4 O10 -26.3(8) .
C20 C19 P4 O11 89.9(7) .
C20 C19 P4 O12 -146.3(7) .
C21 C22 C23 C24 -1.7(11) .
C21 C22 P5 O13 153.3(6) .
C21 C22 P5 O14 -89.1(7) .
C21 C22 P5 O15 36.0(7) .
C22 C21 N5 C25 3.2(10) .
C22 C21 N5 Co1 -169.0(5) .
C22 C23 C24 C25 1.8(12) .
C23 C22 P5 O13 -25.0(7) .
C23 C22 P5 O14 92.6(7) .
C23 C22 P5 O15 -142.3(6) .
C23 C24 C25 C26 176.9(7) .
C23 C24 C25 N5 0.6(12) .
C24 C25 C26 C27 13.9(13) .
C24 C25 C26 N6 -168.1(7) .
C24 C25 N5 C21 -3.1(11) .
C24 C25 N5 Co1 170.2(6) .
C25 C26 C27 C28 179.9(9) .
C25 C26 N6 C30 176.1(7) .
C25 C26 N6 Co1 -6.1(8) .
C26 C25 N5 C21 -179.7(6) .
C26 C25 N5 Co1 -6.4(8) .
C26 C27 C28 C29 2.6(16) .
C27 C26 N6 C30 -5.8(12) .
C27 C26 N6 Co1 172.0(7) .
C27 C28 C29 C30 -3.2(14) .
C27 C28 C29 P6 -178.7(8) .
C28 C29 C30 N6 -0.7(13) .
C28 C29 P6 O16 -153.3(8) .
C28 C29 P6 O17 90.0(8) .
C28 C29 P6 O18 -36.0(9) .
C28 C29 P6 O18A 49(3) .
C28 C29 P6 O16A -87(2) .
C28 C29 P6 O17A 159.7(19) .
C29 C30 N6 C26 5.2(12) .
C29 C30 N6 Co1 -172.2(6) .
C30 C29 P6 O16 31.4(8) .
C30 C29 P6 O17 -85.3(8) .
C30 C29 P6 O18 148.8(7) .
C30 C29 P6 O18A -126(3) .
C30 C29 P6 O16A 97(2) .
C30 C29 P6 O17A -15.5(19) .
N1 C1 C2 C3 0.7(11) .
N1 C1 C2 P1 -177.5(6) .
N1 C5 C6 C7 175.8(9) .
N1 C5 C6 N2 -2.3(10) .
N2 C6 C7 C8 -2.8(15) .
N3 C11 C12 C13 -3.1(12) .
N3 C11 C12 P3 172.1(6) .
N3 C15 C16 C17 -169.8(7) .
N3 C15 C16 N4 8.7(9) .
N4 C16 C17 C18 -1.3(11) .
N5 C21 C22 C23 -0.8(11) .
N5 C21 C22 P5 -179.1(5) .
N5 C25 C26 C27 -169.7(8) .
N5 C25 C26 N6 8.3(10) .
N6 C26 C27 C28 2.0(14) .
P1 C2 C3 C4 175.9(7) .
P2 C9 C10 N2 179.8(6) .
P3 C12 C13 C14 -174.6(7) .
P4 C19 C20 N4 177.5(6) .
P5 C22 C23 C24 176.6(6) .
P6 C29 C30 N6 174.7(6) .
Tb1 O1 P1 C2 -107.9(8) .
Tb1 O1 P1 O2 137.5(7) .
Tb1 O1 P1 O3 13.7(10) .
Tb1 O4 P2 C9 -73.4(8) 4_656
Tb1 O4 P2 O5 38.1(9) 4_656
Tb1 O4 P2 O6 165.0(7) 4_656
Tb1 O7 P3 C12 -20.5(10) .
Tb1 O7 P3 O8 94.2(10) .
Tb1 O7 P3 O9 -138.9(9) .
Tb1 O11 P4 C19 100.4(16) 6_565
Tb1 O11 P4 O10 -145.1(16) 6_565
Tb1 O11 P4 O12 -16.4(18) 6_565
Tb1 O14 P5 C22 -133.6(5) 7_667
Tb1 O14 P5 O13 -20.8(6) 7_667
Tb1 O14 P5 O15 106.6(5) 7_667
