#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:12:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180029 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/23/7032302.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_7032302
loop_
_publ_author_name
'Zangana, Karzan H.'
'Pineda, Eufemio Moreno'
'Vitorica-Yrezabal, Iñigo J'
'McInnes, Eric J. L.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Linking Cr3 triangles through phosphonates and lanthanides: synthetic,
 structural, magnetic and EPR studies.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13242
_journal_page_last               13249
_journal_paper_doi               10.1039/c4dt01264j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C90 H186 Cr6 N2 O42 P4 Tb2, 2(H2 O), 2.01(C4 H9 O)'
_chemical_formula_sum            'C98 H210 Cr6 N2 O46 P4 Tb2'
_chemical_formula_weight         2906.39
_chemical_name_systematic
;
 ?
;
_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     iterative
_audit_creation_date             2014-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                99.776(5)
_cell_angle_beta                 101.128(6)
_cell_angle_gamma                108.202(5)
_cell_formula_units_Z            1
_cell_length_a                   13.9178(11)
_cell_length_b                   14.0369(7)
_cell_length_c                   23.3458(15)
_cell_measurement_reflns_used    7959
_cell_measurement_temperature    210.06(16)
_cell_measurement_theta_max      28.3310
_cell_measurement_theta_min      3.5190
_cell_volume                     4119.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      210.06(16)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details
;
  1 omega  -90.00    3.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -57.0000 -180.0000 93

  2 omega  -92.00    9.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000   90.0000 101

  3 omega -101.00  -41.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798 -178.0000  -90.0000 60

  4 omega  -45.00   49.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   57.0000  -30.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0030395000
_diffrn_orient_matrix_UB_12      -0.0091433000
_diffrn_orient_matrix_UB_13      0.0291477000
_diffrn_orient_matrix_UB_21      0.0321884000
_diffrn_orient_matrix_UB_22      0.0526048000
_diffrn_orient_matrix_UB_23      0.0130696000
_diffrn_orient_matrix_UB_31      -0.0452396000
_diffrn_orient_matrix_UB_32      0.0127394000
_diffrn_orient_matrix_UB_33      0.0009312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26847
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.007
_diffrn_reflns_theta_min         3.018
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         18065
_refine_ls_number_restraints     442
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0664
_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)+(0.0831P)²+12.9165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13855
_reflns_number_total             18065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7031806
_cod_data_source_file            c4dt01264j2.cif
_cod_data_source_block           Cr6Tb2P4
_cod_database_code               7032302
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         Cr6Tb2P4O50C60H100
_chemical_oxdiff_usercomment     kh-11-11
_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 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C8A-C34T
 1.54 with sigma of 0.02
 C33T-C8A
 1.54 with sigma of 0.02
 C33T-C34T
 2.5 with sigma of 0.02
 O3S-H3S
 0.87 with sigma of 0.01
 C9-C2
 1.54 with sigma of 0.02
 C2-C1
 1.54 with sigma of 0.02
 C9-C1
 2.5 with sigma of 0.02
 C9-O4
 1.45 with sigma of 0.02
 C2-O4
 2.4 with sigma of 0.02
 C22T-C23T
 1.54 with sigma of 0.02
 C25T-C23T
 1.54 with sigma of 0.02
 C25T-C22T
 2.5 with sigma of 0.02
 C23T-C24T
 1.54 with sigma of 0.02
 C22T-C24T
 2.5 with sigma of 0.02
 C24T-C25T
 2.5 with sigma of 0.02
 O21T-C22T
 1.45 with sigma of 0.02
 C23T-O21T
 2.4 with sigma of 0.02
 C42T-C43T
 1.54 with sigma of 0.02
 C45T-C43T
 1.54 with sigma of 0.02
 C42T-C45T
 2.5 with sigma of 0.02
 C44T-C43T
 1.54 with sigma of 0.02
 C45T-C44T
 2.5 with sigma of 0.02
 C44T-C42T
 2.5 with sigma of 0.02
 O41T-C42T
 1.45 with sigma of 0.02
 C43T-O41T
 2.4 with sigma of 0.02
 C32S-C33S
 1.54 with sigma of 0.02
 N31T-C8A
 1.45 with sigma of 0.02
 N31S-C32S
 1.45 with sigma of 0.02
 C2-C10
 1.54 with sigma of 0.02
 C9-C10
 2.5 with sigma of 0.02
 C10-C1
 2.5 with sigma of 0.02
 C34S-C33S
 2.5 with sigma of 0.02
 C32S-C34S
 1.54 with sigma of 0.02
 C34S-N31S
 2.44 with sigma of 0.02
 C4S-H3S
 1.920909 with sigma of 0.02
 Cr1-H3S
 2.700384 with sigma of 0.02
 C14-C15 \\sim C14-C16 \\sim C14-C17
 with sigma of 0.02
 C14A-C15A \\sim C14A-C16A \\sim C14A-C17A
 with sigma of 0.02
 C54A-C55A \\sim C54A-C56A \\sim C54A-C57A
 with sigma of 0.02
 C54-C55 \\sim C54-C56 \\sim C54-C57
 with sigma of 0.02
 C57-C55 \\sim C55-C56 \\sim C56-C57
 with sigma of 0.02
 C44-C45 \\sim C44-C46 \\sim C44-C47
 with sigma of 0.02
 C44A-C45A \\sim C44A-C46A \\sim C44A-C47A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C57A \\sim C57 \\sim C56A \\sim C56 \\sim C55A \\sim C55: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C33T \\sim C8A \\sim C34T \\sim C33S \\sim C32S \\sim C34S \\sim N31T \\sim
N31S: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C2) = Uanis(C9)
Uanis(O2S) = Uanis(O41T) = Uanis(O4) = Uanis(O21T)
Uanis(N31S) = Uanis(N31T)
4. Rigid body (RIGU) restrains
 C15, C14, C16, C17, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C15A, C16A, C17A, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C57, C56, C54, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23T, C22T, O21T, C25T, C24T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42T, O41T, C43T, C44T, C45T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8A, C33T, C34T, N31T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C44, C45, C47, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47A, C44A, C43, C45A, C46A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C1, C2, C9, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34T, C8A, C33T, N31T, C32S, C34S, C33S, N31S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O41T)+Sof(C43T)+Sof(H43T)+Sof(C42T)+Sof(H42A)+Sof(H42B)+Sof(C45T)+
 Sof(H45G)+Sof(H45H)+Sof(H45I)+Sof(C44T)+Sof(H44A)+Sof(H44B)+Sof(H44C)]+1*
 [Sof(C22T)+Sof(H22A)+Sof(H22B)+Sof(O21T)+Sof(C23T)+Sof(H23T)+Sof(C25T)+
 Sof(H25D)+Sof(H25E)+Sof(H25F)+Sof(C24T)+Sof(H24A)+Sof(H24B)+Sof(H24C)]+1*
 [Sof(O4)+Sof(C2)+Sof(H2)+Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(H1C)+Sof(C9)+Sof(H9A)+
 Sof(H9B)+Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(H10C)]=1 with esd of 0.001
 Sof(C33T)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C8A)=Sof(H8A)=Sof(C34T)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(N31T)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(N31S)=Sof(H31A)=Sof(H31B)=Sof(C33S)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34S)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C32S)=Sof(H32S)=FVAR(1)
 Sof(C14A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(2)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C54A)=Sof(C57A)=Sof(H57D)=
 Sof(H57E)=Sof(H57F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(3)
 Sof(C54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(3)
 Sof(O41T)=Sof(C43T)=Sof(H43T)=Sof(C42T)=Sof(H42A)=Sof(H42B)=Sof(C45T)=
 Sof(H45G)=Sof(H45H)=Sof(H45I)=Sof(C44T)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(4)
 Sof(C22T)=Sof(H22A)=Sof(H22B)=Sof(O21T)=Sof(C23T)=Sof(H23T)=Sof(C25T)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C24T)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(5)
 Sof(O4)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
 Sof(C44A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(7)
 Sof(C44)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(7)
6.a Free rotating group:
 O2S(H2SA,H2SB)
6.b Rotating group:
 O1S(H1SA,H1SB)
6.c Ternary CH refined with riding coordinates:
 C5S(H5S), C32S(H32S), C8A(H8A), C43T(H43T), C23T(H23T), C2(H2)
6.d Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), N31S(H31A,H31B), N31T(H31C,H31D), C42T(H42A,H42B), C22T(H22A,
 H22B), C9(H9A,H9B)
6.e Me refined with riding coordinates:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C65(H65A,H65B,H65C), C77(H77A,H77B,
 H77C), C76(H76A,H76B,H76C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C75(H75A,
 H75B,H75C), C26(H26A,H26B,H26C), C47(H47A,H47B,H47C), C5(H5A,H5B,H5C),
 C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C6S(H6SA,H6SB,H6SC), C25(H25A,H25B,
 H25C), C45(H45A,H45B,H45C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C), C56(H56A,
 H56B,H56C), C46(H46A,H46B,H46C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C),
 C7S(H7SA,H7SB,H7SC), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C33S(H33A,H33B,
 H33C), C34S(H34A,H34B,H34C), C57(H57A,H57B,H57C), C33T(H33D,H33E,H33F),
 C34T(H34D,H34E,H34F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C15A(H15D,
 H15E,H15F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C55A(H55D,H55E,H55F),
 C45T(H45G,H45H,H45I), C44T(H44A,H44B,H44C), C25T(H25D,H25E,H25F), C24T(H24A,
 H24B,H24C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C45A(H45D,H45E,H45F),
 C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.03028(2) 0.56750(2) 0.93359(2) 0.02689(11) Uani 1 1 d . . . .
Cr1 Cr 0.69981(8) 0.22693(7) 0.85178(5) 0.0284(2) Uani 1 1 d D . . .
Cr2 Cr 0.78094(8) 0.43494(8) 0.79151(5) 0.0284(2) Uani 1 1 d . . . .
Cr3 Cr 0.56286(9) 0.23732(8) 0.72379(5) 0.0384(3) Uani 1 1 d . . . .
P63 P 0.79137(12) 0.45620(11) 0.93390(7) 0.0238(3) Uani 1 1 d . . . .
P73 P 0.93661(13) 0.32808(13) 0.83781(8) 0.0289(4) Uani 1 1 d . . . .
O21 O 0.6686(4) 0.4949(3) 0.7875(2) 0.0347(10) Uani 1 1 d . . . .
O60 O 0.7220(3) 0.3429(3) 0.9189(2) 0.0302(10) Uani 1 1 d . . . .
O1 O 0.6833(3) 0.3004(3) 0.7909(2) 0.0319(10) Uani 1 1 d . . . .
O71 O 0.8468(3) 0.2574(3) 0.8567(2) 0.0315(10) Uani 1 1 d . . . .
O32 O 0.8688(4) 0.5772(4) 0.7873(2) 0.0410(12) Uani 1 1 d . . . .
O11 O 0.5489(4) 0.1756(4) 0.8533(2) 0.0398(11) Uani 1 1 d . . . .
O61 O 0.8326(3) 0.4885(3) 0.88058(19) 0.0263(9) Uani 1 1 d . . . .
O72 O 1.0178(3) 0.4035(3) 0.8942(2) 0.0325(10) Uani 1 1 d . . . .
O62 O 0.8925(3) 0.4842(3) 0.98353(19) 0.0270(9) Uani 1 1 d . . . .
O2 O 0.6728(4) 0.0918(3) 0.7962(2) 0.0401(12) Uani 1 1 d . . . .
O3S O 0.7285(4) 0.1587(3) 0.9237(2) 0.0352(11) Uani 1 1 d D . . .
H3S H 0.741(5) 0.1935(16) 0.9612(6) 0.053 Uiso 1 1 d DR . . .
O41 O 1.2042(4) 0.7111(4) 0.9630(2) 0.0370(11) Uani 1 1 d . . . .
O3 O 0.5658(5) 0.0953(4) 0.7129(3) 0.0578(16) Uani 1 1 d . . . .
O70 O 0.9010(4) 0.3869(4) 0.7938(2) 0.0367(11) Uani 1 1 d . . . .
O42 O 1.1663(4) 0.5925(4) 0.8802(2) 0.0463(13) Uani 1 1 d . . . .
O51 O 0.7578(4) 0.4089(4) 0.7033(2) 0.0482(13) Uani 1 1 d . . . .
O22 O 0.5344(4) 0.3654(4) 0.7201(2) 0.0464(13) Uani 1 1 d . . . .
O31 O 0.9908(4) 0.6675(4) 0.8724(2) 0.0461(13) Uani 1 1 d . . . .
C66 C 0.7236(6) 0.5449(7) 1.0246(4) 0.049(2) Uani 1 1 d . . . .
H66A H 0.6952 0.4761 1.0318 0.074 Uiso 1 1 calc R . . .
H66B H 0.6837 0.5871 1.0375 0.074 Uiso 1 1 calc R . . .
H66C H 0.7974 0.5783 1.0474 0.074 Uiso 1 1 calc R . . .
O12 O 0.4616(4) 0.2072(4) 0.7729(3) 0.0534(14) Uani 1 1 d . . . .
O52 O 0.6394(5) 0.2513(5) 0.6607(3) 0.0562(15) Uani 1 1 d . . . .
C3 C 0.6165(6) 0.0532(6) 0.7436(4) 0.0448(18) Uani 1 1 d . . . .
C67 C 0.6000(6) 0.4797(6) 0.9214(4) 0.0418(17) Uani 1 1 d . . . .
H67A H 0.5940 0.4750 0.8784 0.063 Uiso 1 1 calc R . . .
H67B H 0.5585 0.5193 0.9353 0.063 Uiso 1 1 calc R . . .
H67C H 0.5739 0.4100 0.9277 0.063 Uiso 1 1 calc R . . .
C65 C 0.7585(6) 0.6414(5) 0.9447(4) 0.048(2) Uani 1 1 d . . . .
H65A H 0.8318 0.6763 0.9681 0.072 Uiso 1 1 calc R . . .
H65B H 0.7171 0.6827 0.9566 0.072 Uiso 1 1 calc R . . .
H65C H 0.7542 0.6337 0.9017 0.072 Uiso 1 1 calc R . . .
C23 C 0.5766(6) 0.4575(5) 0.7523(3) 0.0372(16) Uani 1 1 d . . . .
C13 C 0.4675(6) 0.1784(6) 0.8214(4) 0.0451(18) Uani 1 1 d . . . .
C64 C 0.7153(5) 0.5343(5) 0.9570(3) 0.0299(14) Uani 1 1 d . . . .
C74 C 0.9974(6) 0.2465(6) 0.8011(4) 0.0437(18) Uani 1 1 d . . . .
C77 C 1.0225(8) 0.1785(7) 0.8429(5) 0.062(3) Uani 1 1 d . . . .
H77A H 1.0738 0.2227 0.8804 0.092 Uiso 1 1 calc R . . .
H77B H 1.0515 0.1311 0.8228 0.092 Uiso 1 1 calc R . . .
H77C H 0.9582 0.1385 0.8519 0.092 Uiso 1 1 calc R . . .
C24 C 0.5115(6) 0.5264(6) 0.7443(4) 0.0469(19) Uani 1 1 d . . . .
C76 C 1.0984(7) 0.3120(7) 0.7893(4) 0.059(2) Uani 1 1 d . . . .
H76A H 1.0841 0.3615 0.7670 0.088 Uiso 1 1 calc R . . .
H76B H 1.1255 0.2670 0.7655 0.088 Uiso 1 1 calc R . . .
H76C H 1.1506 0.3497 0.8278 0.088 Uiso 1 1 calc R . . .
C27 C 0.5650(7) 0.6316(6) 0.7907(4) 0.057(2) Uani 1 1 d . . . .
H27A H 0.5749 0.6206 0.8315 0.086 Uiso 1 1 calc R . . .
H27B H 0.5208 0.6737 0.7860 0.086 Uiso 1 1 calc R . . .
H27C H 0.6333 0.6676 0.7844 0.086 Uiso 1 1 calc R . . .
C37 C 0.8840(10) 0.7359(9) 0.7351(5) 0.096(4) Uani 1 1 d . . . .
H37A H 0.9060 0.6886 0.7092 0.144 Uiso 1 1 calc R . . .
H37B H 0.8962 0.8004 0.7220 0.144 Uiso 1 1 calc R . . .
H37C H 0.8093 0.7036 0.7322 0.144 Uiso 1 1 calc R . . .
C75 C 0.9157(8) 0.1754(8) 0.7420(5) 0.076(3) Uani 1 1 d . . . .
H75A H 0.8517 0.1357 0.7514 0.114 Uiso 1 1 calc R . . .
H75B H 0.9446 0.1278 0.7221 0.114 Uiso 1 1 calc R . . .
H75C H 0.8992 0.2180 0.7151 0.114 Uiso 1 1 calc R . . .
C33 C 0.9340(6) 0.6596(5) 0.8210(3) 0.0364(15) Uani 1 1 d . . . .
C44 C 1.333(3) 0.7327(17) 0.9035(7) 0.051(3) Uani 0.705(14) 1 d . P A 1
C53 C 0.7104(7) 0.3331(7) 0.6598(4) 0.050(2) Uani 1 1 d . . . .
C43 C 1.2292(6) 0.6760(6) 0.9168(4) 0.0406(16) Uani 1 1 d . . . .
C26 C 0.4032(7) 0.4705(8) 0.7526(5) 0.075(3) Uani 1 1 d . . . .
H26A H 0.3690 0.4044 0.7222 0.113 Uiso 1 1 calc R . . .
H26B H 0.3602 0.5137 0.7481 0.113 Uiso 1 1 calc R . . .
H26C H 0.4112 0.4577 0.7930 0.113 Uiso 1 1 calc R . . .
C5S C 0.7641(9) 0.0030(8) 0.9384(7) 0.092(4) Uani 1 1 d . . . .
H5S H 0.8027 0.0090 0.9065 0.110 Uiso 1 1 calc R . . .
C4 C 0.6048(8) -0.0582(6) 0.7138(4) 0.066(3) Uani 1 1 d . . . .
C47 C 1.3142(11) 0.7325(13) 0.8361(7) 0.076(4) Uani 0.705(14) 1 d . P A 1
H47A H 1.2847 0.6609 0.8117 0.114 Uiso 0.705(14) 1 calc R P A 1
H47B H 1.3807 0.7686 0.8278 0.114 Uiso 0.705(14) 1 calc R P A 1
H47C H 1.2649 0.7678 0.8261 0.114 Uiso 0.705(14) 1 calc R P A 1
C4S C 0.6827(7) 0.0501(5) 0.9229(4) 0.0467(19) Uani 1 1 d D . . .
H4SA H 0.6361 0.0117 0.8823 0.056 Uiso 1 1 calc R . . .
H4SB H 0.6394 0.0431 0.9521 0.056 Uiso 1 1 calc R . . .
C5 C 0.6914(9) -0.0898(7) 0.7457(5) 0.076(3) Uani 1 1 d . . . .
H5A H 0.7595 -0.0427 0.7445 0.114 Uiso 1 1 calc R . . .
H5B H 0.6814 -0.1606 0.7255 0.114 Uiso 1 1 calc R . . .
H5C H 0.6894 -0.0863 0.7877 0.114 Uiso 1 1 calc R . . .
C34 C 0.9472(7) 0.7594(6) 0.8001(4) 0.050(2) Uani 1 1 d . . . .
C35 C 0.9046(11) 0.8233(9) 0.8406(6) 0.097(4) Uani 1 1 d . . . .
H35A H 0.9103 0.8879 0.8285 0.145 Uiso 1 1 calc R . . .
H35B H 0.9451 0.8391 0.8825 0.145 Uiso 1 1 calc R . . .
H35C H 0.8308 0.7841 0.8369 0.145 Uiso 1 1 calc R . . .
C16 C 0.3544(17) 0.2283(17) 0.8784(13) 0.080(6) Uani 0.493(18) 1 d . P B 1
H16A H 0.4142 0.2559 0.9141 0.120 Uiso 0.493(18) 1 calc R P B 1
H16B H 0.2891 0.2068 0.8908 0.120 Uiso 0.493(18) 1 calc R P B 1
H16C H 0.3548 0.2819 0.8564 0.120 Uiso 0.493(18) 1 calc R P B 1
C14 C 0.362(3) 0.1350(17) 0.8376(11) 0.061(5) Uani 0.493(18) 1 d . P B 1
C6S C 0.7029(11) -0.1155(8) 0.9281(8) 0.114(5) Uani 1 1 d . . . .
H6SA H 0.6555 -0.1258 0.9544 0.171 Uiso 1 1 calc R . . .
H6SB H 0.7527 -0.1504 0.9374 0.171 Uiso 1 1 calc R . . .
H6SC H 0.6620 -0.1444 0.8859 0.171 Uiso 1 1 calc R . . .
C54 C 0.737(2) 0.3452(18) 0.6082(17) 0.087(7) Uani 0.451(19) 1 d . P C 1
C25 C 0.5023(12) 0.5424(10) 0.6818(5) 0.103(5) Uani 1 1 d . . . .
H25A H 0.5725 0.5741 0.6766 0.155 Uiso 1 1 calc R . . .
H25B H 0.4625 0.5880 0.6758 0.155 Uiso 1 1 calc R . . .
H25C H 0.4660 0.4755 0.6523 0.155 Uiso 1 1 calc R . . .
C45 C 1.3821(12) 0.8452(10) 0.9426(9) 0.076(5) Uani 0.705(14) 1 d . P A 1
H45A H 1.3334 0.8815 0.9337 0.115 Uiso 0.705(14) 1 calc R P A 1
H45B H 1.4482 0.8808 0.9337 0.115 Uiso 0.705(14) 1 calc R P A 1
H45C H 1.3956 0.8445 0.9853 0.115 Uiso 0.705(14) 1 calc R P A 1
C55 C 0.782(3) 0.455(2) 0.5972(13) 0.102(8) Uani 0.451(19) 1 d . P C 1
H55A H 0.7306 0.4897 0.5990 0.153 Uiso 0.451(19) 1 calc R P C 1
H55B H 0.7957 0.4490 0.5575 0.153 Uiso 0.451(19) 1 calc R P C 1
H55C H 0.8469 0.4961 0.6284 0.153 Uiso 0.451(19) 1 calc R P C 1
C7 C 0.6100(18) -0.0603(12) 0.6485(6) 0.168(9) Uani 1 1 d . . . .
H7A H 0.5532 -0.0412 0.6278 0.252 Uiso 1 1 calc R . . .
H7B H 0.6025 -0.1300 0.6278 0.252 Uiso 1 1 calc R . . .
H7C H 0.6776 -0.0109 0.6484 0.252 Uiso 1 1 calc R . . .
C56 C 0.822(2) 0.298(3) 0.6003(13) 0.099(8) Uani 0.451(19) 1 d . P C 1
H56A H 0.8860 0.3365 0.6325 0.148 Uiso 0.451(19) 1 calc R P C 1
H56B H 0.8360 0.3016 0.5612 0.148 Uiso 0.451(19) 1 calc R P C 1
H56C H 0.7964 0.2253 0.6024 0.148 Uiso 0.451(19) 1 calc R P C 1
C46 C 1.4071(10) 0.6711(12) 0.9163(9) 0.077(5) Uani 0.705(14) 1 d . P A 1
H46A H 1.4190 0.6678 0.9585 0.115 Uiso 0.705(14) 1 calc R P A 1
H46B H 1.4742 0.7058 0.9082 0.115 Uiso 0.705(14) 1 calc R P A 1
H46C H 1.3745 0.6008 0.8902 0.115 Uiso 0.705(14) 1 calc R P A 1
C6 C 0.4994(11) -0.1255(8) 0.7181(11) 0.182(11) Uani 1 1 d . . . .
H6A H 0.4991 -0.1182 0.7606 0.273 Uiso 1 1 calc R . . .
H6B H 0.4861 -0.1979 0.6993 0.273 Uiso 1 1 calc R . . .
H6C H 0.4446 -0.1040 0.6973 0.273 Uiso 1 1 calc R . . .
O1S O 1.0274(4) 0.6939(3) 1.0166(2) 0.0362(11) Uani 1 1 d . . . .
H1SA H 1.0011 0.7392 1.0046 0.054 Uiso 1 1 d GR . . .
H1SB H 1.0916 0.7283 1.0400 0.054 Uiso 1 1 d GR . . .
O2S O 1.0663(5) 0.5364(5) 0.7538(3) 0.0531(12) Uani 1 1 d . . . .
H2SA H 1.1020 0.5628 0.7904 0.080 Uiso 1 1 d G . . .
H2SB H 1.0020 0.5287 0.7509 0.080 Uiso 1 1 d G . . .
N31S N 0.417(3) 0.172(3) 0.653(3) 0.056(4) Uani 0.452(18) 1 d D P D 1
H31A H 0.3642 0.1902 0.6712 0.068 Uiso 0.452(18) 1 calc R P D 1
H31B H 0.4274 0.2113 0.6223 0.068 Uiso 0.452(18) 1 calc R P D 1
C36 C 1.0639(9) 0.8170(9) 0.8100(7) 0.118(6) Uani 1 1 d . . . .
H36A H 1.0929 0.7736 0.7866 0.177 Uiso 1 1 calc R . . .
H36B H 1.0995 0.8331 0.8529 0.177 Uiso 1 1 calc R . . .
H36C H 1.0743 0.8814 0.7969 0.177 Uiso 1 1 calc R . . .
C7S C 0.8403(13) 0.0428(11) 0.9924(11) 0.203(13) Uani 1 1 d . . . .
H7SA H 0.8731 0.1179 0.9988 0.304 Uiso 1 1 calc R . . .
H7SB H 0.8936 0.0110 0.9915 0.304 Uiso 1 1 calc R . . .
H7SC H 0.8084 0.0279 1.0254 0.304 Uiso 1 1 calc R . . .
C15 C 0.3646(19) 0.047(2) 0.8675(14) 0.089(7) Uani 0.493(18) 1 d . P B 1
H15A H 0.3781 -0.0062 0.8404 0.133 Uiso 0.493(18) 1 calc R P B 1
H15B H 0.2969 0.0159 0.8760 0.133 Uiso 0.493(18) 1 calc R P B 1
H15C H 0.4202 0.0735 0.9052 0.133 Uiso 0.493(18) 1 calc R P B 1
C17 C 0.2683(15) 0.099(2) 0.7820(11) 0.078(6) Uani 0.493(18) 1 d . P B 1
H17A H 0.2674 0.1575 0.7646 0.116 Uiso 0.493(18) 1 calc R P B 1
H17B H 0.2032 0.0717 0.7939 0.116 Uiso 0.493(18) 1 calc R P B 1
H17C H 0.2744 0.0445 0.7521 0.116 Uiso 0.493(18) 1 calc R P B 1
C33S C 0.399(3) 0.042(3) 0.5601(16) 0.160(14) Uani 0.452(18) 1 d D P D 1
H33A H 0.3819 0.0875 0.5353 0.240 Uiso 0.452(18) 1 calc R P D 1
H33B H 0.3593 -0.0303 0.5385 0.240 Uiso 0.452(18) 1 calc R P D 1
H33C H 0.4739 0.0549 0.5687 0.240 Uiso 0.452(18) 1 calc R P D 1
C34S C 0.248(2) 0.027(3) 0.6061(18) 0.159(14) Uani 0.452(18) 1 d D P D 1
H34A H 0.2258 0.0365 0.6433 0.239 Uiso 0.452(18) 1 calc R P D 1
H34B H 0.2201 -0.0471 0.5856 0.239 Uiso 0.452(18) 1 calc R P D 1
H34C H 0.2223 0.0655 0.5797 0.239 Uiso 0.452(18) 1 calc R P D 1
C57 C 0.646(2) 0.286(3) 0.5494(11) 0.106(9) Uani 0.451(19) 1 d . P C 1
H57A H 0.6276 0.2113 0.5447 0.159 Uiso 0.451(19) 1 calc R P C 1
H57B H 0.6696 0.3050 0.5146 0.159 Uiso 0.451(19) 1 calc R P C 1
H57C H 0.5847 0.3049 0.5521 0.159 Uiso 0.451(19) 1 calc R P C 1
C32S C 0.368(2) 0.066(2) 0.6214(13) 0.110(8) Uani 0.452(18) 1 d D P D 1
H32S H 0.3918 0.0235 0.6475 0.132 Uiso 0.452(18) 1 calc R P D 1
C33T C 0.512(3) 0.055(3) 0.583(2) 0.25(2) Uani 0.548(18) 1 d D P D 2
H33D H 0.5032 -0.0104 0.5943 0.380 Uiso 0.548(18) 1 calc R P D 2
H33E H 0.5810 0.1062 0.6054 0.380 Uiso 0.548(18) 1 calc R P D 2
H33F H 0.5069 0.0441 0.5395 0.380 Uiso 0.548(18) 1 calc R P D 2
C8A C 0.426(2) 0.095(2) 0.5968(15) 0.142(9) Uani 0.548(18) 1 d D P D 2
H8A H 0.4150 0.1298 0.5634 0.170 Uiso 0.548(18) 1 calc R P D 2
C34T C 0.321(2) -0.001(3) 0.5767(18) 0.197(15) Uani 0.548(18) 1 d D P D 2
H34D H 0.2674 0.0146 0.5500 0.295 Uiso 0.548(18) 1 calc R P D 2
H34E H 0.2979 -0.0157 0.6123 0.295 Uiso 0.548(18) 1 calc R P D 2
H34F H 0.3327 -0.0608 0.5553 0.295 Uiso 0.548(18) 1 calc R P D 2
N31T N 0.435(3) 0.176(3) 0.649(2) 0.056(4) Uani 0.548(18) 1 d D P D 2
H31C H 0.3723 0.1491 0.6642 0.068 Uiso 0.548(18) 1 calc R P D 2
H31D H 0.4276 0.2354 0.6331 0.068 Uiso 0.548(18) 1 calc R P D 2
C14A C 0.372(4) 0.1490(19) 0.8436(12) 0.075(6) Uani 0.507(18) 1 d . P B 2
C16A C 0.318(2) 0.232(2) 0.8376(15) 0.097(7) Uani 0.507(18) 1 d . P B 2
H16D H 0.3677 0.3007 0.8599 0.146 Uiso 0.507(18) 1 calc R P B 2
H16E H 0.2567 0.2149 0.8542 0.146 Uiso 0.507(18) 1 calc R P B 2
H16F H 0.2950 0.2309 0.7950 0.146 Uiso 0.507(18) 1 calc R P B 2
C17A C 0.299(2) 0.038(2) 0.8020(15) 0.114(9) Uani 0.507(18) 1 d . P B 2
H17D H 0.2832 0.0424 0.7599 0.171 Uiso 0.507(18) 1 calc R P B 2
H17E H 0.2335 0.0154 0.8141 0.171 Uiso 0.507(18) 1 calc R P B 2
H17F H 0.3348 -0.0110 0.8063 0.171 Uiso 0.507(18) 1 calc R P B 2
C15A C 0.3956(17) 0.139(2) 0.9105(12) 0.094(7) Uani 0.507(18) 1 d . P B 2
H15D H 0.4292 0.0875 0.9137 0.142 Uiso 0.507(18) 1 calc R P B 2
H15E H 0.3298 0.1167 0.9223 0.142 Uiso 0.507(18) 1 calc R P B 2
H15F H 0.4424 0.2059 0.9372 0.142 Uiso 0.507(18) 1 calc R P B 2
C56A C 0.725(3) 0.226(2) 0.5679(14) 0.156(16) Uani 0.549(19) 1 d . P C 2
H56D H 0.7744 0.2033 0.5929 0.234 Uiso 0.549(19) 1 calc R P C 2
H56E H 0.7381 0.2231 0.5280 0.234 Uiso 0.549(19) 1 calc R P C 2
H56F H 0.6531 0.1804 0.5637 0.234 Uiso 0.549(19) 1 calc R P C 2
C54A C 0.7390(15) 0.3341(14) 0.5970(8) 0.059(6) Uani 0.549(19) 1 d . P C 2
C57A C 0.673(3) 0.390(3) 0.5709(15) 0.153(13) Uani 0.549(19) 1 d . P C 2
H57D H 0.5990 0.3492 0.5653 0.229 Uiso 0.549(19) 1 calc R P C 2
H57E H 0.6854 0.3989 0.5319 0.229 Uiso 0.549(19) 1 calc R P C 2
H57F H 0.6915 0.4576 0.5983 0.229 Uiso 0.549(19) 1 calc R P C 2
C55A C 0.850(2) 0.400(3) 0.6115(11) 0.140(15) Uani 0.549(19) 1 d . P C 2
H55D H 0.8601 0.4689 0.6346 0.210 Uiso 0.549(19) 1 calc R P C 2
H55E H 0.8709 0.4048 0.5741 0.210 Uiso 0.549(19) 1 calc R P C 2
H55F H 0.8924 0.3691 0.6354 0.210 Uiso 0.549(19) 1 calc R P C 2
O41T O 0.3413(15) 0.2878(15) 0.5761(7) 0.0531(12) Uani 0.290(7) 1 d D P . .
C43T C 0.329(3) 0.285(2) 0.4699(9) 0.097(10) Uani 0.290(7) 1 d D P . .
H43T H 0.3516 0.2242 0.4697 0.117 Uiso 0.290(7) 1 calc R P . .
C42T C 0.365(2) 0.3450(19) 0.5329(9) 0.069(7) Uani 0.290(7) 1 d D P . .
H42A H 0.4422 0.3802 0.5430 0.083 Uiso 0.290(7) 1 calc R P . .
H42B H 0.3340 0.3995 0.5366 0.083 Uiso 0.290(7) 1 calc R P . .
C45T C 0.381(3) 0.341(2) 0.4274(12) 0.093(10) Uani 0.290(7) 1 d D P . .
H45G H 0.3628 0.4023 0.4258 0.140 Uiso 0.290(7) 1 calc R P . .
H45H H 0.3573 0.2942 0.3870 0.140 Uiso 0.290(7) 1 calc R P . .
H45I H 0.4576 0.3616 0.4420 0.140 Uiso 0.290(7) 1 calc R P . .
C44T C 0.212(3) 0.241(4) 0.4429(16) 0.144(18) Uani 0.290(7) 1 d D P . .
H44A H 0.1784 0.2012 0.4690 0.216 Uiso 0.290(7) 1 calc R P . .
H44B H 0.1961 0.1952 0.4029 0.216 Uiso 0.290(7) 1 calc R P . .
H44C H 0.1857 0.2972 0.4394 0.216 Uiso 0.290(7) 1 calc R P . .
C22T C 0.2093(16) 0.5987(15) 0.6582(11) 0.075(6) Uani 0.384(7) 1 d D P . .
H22A H 0.2580 0.5936 0.6330 0.090 Uiso 0.384(7) 1 calc R P . .
H22B H 0.2515 0.6428 0.6987 0.090 Uiso 0.384(7) 1 calc R P . .
O21T O 0.1530(11) 0.4987(11) 0.6634(6) 0.0531(12) Uani 0.384(7) 1 d D P . .
C23T C 0.137(2) 0.6485(17) 0.6305(12) 0.099(8) Uani 0.384(7) 1 d D P . .
H23T H 0.0825 0.6435 0.6534 0.119 Uiso 0.384(7) 1 calc R P . .
C25T C 0.197(3) 0.7619(16) 0.6388(19) 0.161(16) Uani 0.384(7) 1 d D P . .
H25D H 0.2531 0.7873 0.6763 0.241 Uiso 0.384(7) 1 calc R P . .
H25E H 0.1495 0.8005 0.6408 0.241 Uiso 0.384(7) 1 calc R P . .
H25F H 0.2275 0.7715 0.6048 0.241 Uiso 0.384(7) 1 calc R P . .
C24T C 0.080(3) 0.596(3) 0.5659(13) 0.149(14) Uani 0.384(7) 1 d D P . .
H24A H 0.1310 0.5859 0.5436 0.223 Uiso 0.384(7) 1 calc R P . .
H24B H 0.0448 0.6382 0.5484 0.223 Uiso 0.384(7) 1 calc R P . .
H24C H 0.0286 0.5281 0.5634 0.223 Uiso 0.384(7) 1 calc R P . .
O4 O 0.1806(12) 0.3261(12) 0.6128(8) 0.0531(12) Uani 0.330(7) 1 d D P E 2
C2 C 0.067(2) 0.1440(14) 0.5834(13) 0.101(9) Uani 0.330(7) 1 d D P E 2
H2 H 0.0920 0.1404 0.5460 0.121 Uiso 0.330(7) 1 calc R P E 2
C1 C -0.048(2) 0.078(2) 0.5713(14) 0.099(10) Uani 0.330(7) 1 d D P E 2
H1A H -0.0682 0.0821 0.6093 0.149 Uiso 0.330(7) 1 calc R P E 2
H1B H -0.0586 0.0057 0.5533 0.149 Uiso 0.330(7) 1 calc R P E 2
H1C H -0.0909 0.1028 0.5436 0.149 Uiso 0.330(7) 1 calc R P E 2
C9 C 0.092(2) 0.2522(14) 0.6174(15) 0.101(9) Uani 0.330(7) 1 d D P E 2
H9A H 0.0312 0.2729 0.6037 0.121 Uiso 0.330(7) 1 calc R P E 2
H9B H 0.0992 0.2529 0.6605 0.121 Uiso 0.330(7) 1 calc R P E 2
C10 C 0.126(3) 0.098(3) 0.632(2) 0.168(16) Uani 0.330(7) 1 d D P E 2
H10A H 0.1155 0.0258 0.6142 0.252 Uiso 0.330(7) 1 calc R P E 2
H10B H 0.0963 0.1002 0.6674 0.252 Uiso 0.330(7) 1 calc R P E 2
H10C H 0.2007 0.1391 0.6454 0.252 Uiso 0.330(7) 1 calc R P E 2
C44A C 1.337(8) 0.731(5) 0.9098(16) 0.063(7) Uani 0.295(14) 1 d . P A 2
C45A C 1.335(3) 0.839(3) 0.900(2) 0.074(8) Uani 0.295(14) 1 d . P A 2
H45D H 1.2783 0.8273 0.8640 0.111 Uiso 0.295(14) 1 calc R P A 2
H45E H 1.4021 0.8784 0.8936 0.111 Uiso 0.295(14) 1 calc R P A 2
H45F H 1.3228 0.8770 0.9351 0.111 Uiso 0.295(14) 1 calc R P A 2
C46A C 1.422(2) 0.767(3) 0.9728(16) 0.076(9) Uani 0.295(14) 1 d . P A 2
H46D H 1.4042 0.8142 1.0014 0.115 Uiso 0.295(14) 1 calc R P A 2
H46E H 1.4911 0.8029 0.9676 0.115 Uiso 0.295(14) 1 calc R P A 2
H46F H 1.4228 0.7066 0.9882 0.115 Uiso 0.295(14) 1 calc R P A 2
C47A C 1.350(3) 0.654(3) 0.8565(19) 0.086(10) Uani 0.295(14) 1 d . P A 2
H47D H 1.3446 0.5881 0.8674 0.129 Uiso 0.295(14) 1 calc R P A 2
H47E H 1.4188 0.6843 0.8492 0.129 Uiso 0.295(14) 1 calc R P A 2
H47F H 1.2948 0.6409 0.8199 0.129 Uiso 0.295(14) 1 calc R P 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'
Cr Cr 0.3209 0.6236 '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
P63 Tb1 Tb1 60.88(3) . 2_767
O61 Tb1 Tb1 88.36(9) . 2_767
O61 Tb1 P63 28.47(10) . .
O61 Tb1 C43 142.80(19) . .
O72 Tb1 Tb1 78.42(12) . 2_767
O72 Tb1 P63 83.19(11) . .
O72 Tb1 O61 80.68(14) . .
O72 Tb1 O62 85.16(15) . .
O72 Tb1 O62 75.57(15) . 2_767
O72 Tb1 O41 119.70(16) . .
O72 Tb1 O42 76.88(16) . .
O72 Tb1 O31 120.57(18) . .
O72 Tb1 C43 98.81(18) . .
O72 Tb1 O1S 149.26(17) . .
O62 Tb1 Tb1 33.91(10) . 2_767
O62 Tb1 Tb1 36.43(10) 2_767 2_767
O62 Tb1 P63 27.90(10) . .
O62 Tb1 P63 96.84(10) 2_767 .
O62 Tb1 O61 122.82(14) 2_767 .
O62 Tb1 O61 56.32(14) . .
O62 Tb1 O62 70.33(16) 2_767 .
O62 Tb1 O41 83.03(15) 2_767 .
O62 Tb1 O42 100.39(17) 2_767 .
O62 Tb1 C43 92.33(19) 2_767 .
O62 Tb1 C43 160.8(2) . .
O62 Tb1 O1S 79.05(15) 2_767 .
O41 Tb1 Tb1 113.33(11) . 2_767
O41 Tb1 P63 155.89(11) . .
O41 Tb1 O61 151.93(15) . .
O41 Tb1 O62 137.90(15) . .
O41 Tb1 C43 26.30(18) . .
O42 Tb1 Tb1 134.81(14) . 2_767
O42 Tb1 P63 149.35(13) . .
O42 Tb1 O61 123.62(16) . .
O42 Tb1 O62 161.48(16) . .
O42 Tb1 O41 52.48(16) . .
O42 Tb1 C43 26.19(19) . .
O31 Tb1 Tb1 147.86(14) . 2_767
O31 Tb1 P63 93.80(14) . .
O31 Tb1 O61 71.35(16) . .
O31 Tb1 O62 161.74(17) . 2_767
O31 Tb1 O62 116.78(17) . .
O31 Tb1 O41 81.21(18) . .
O31 Tb1 O42 77.1(2) . .
O31 Tb1 C43 77.4(2) . .
O31 Tb1 O1S 87.61(18) . .
C43 Tb1 Tb1 128.28(17) . 2_767
C43 Tb1 P63 170.83(17) . .
O1S Tb1 Tb1 70.86(11) . 2_767
O1S Tb1 P63 82.89(12) . .
O1S Tb1 O61 99.14(15) . .
O1S Tb1 O62 70.03(14) . .
O1S Tb1 O41 73.39(16) . .
O1S Tb1 O42 125.14(16) . .
O1S Tb1 C43 99.28(19) . .
O60 Cr1 O11 87.29(19) . .
O60 Cr1 O2 168.1(2) . .
O60 Cr1 O3S 80.88(18) . .
O1 Cr1 O60 95.00(19) . .
O1 Cr1 O71 92.7(2) . .
O1 Cr1 O11 96.6(2) . .
O1 Cr1 O2 96.5(2) . .
O1 Cr1 O3S 174.78(19) . .
O71 Cr1 O60 95.21(18) . .
O71 Cr1 O11 170.2(2) . .
O71 Cr1 O2 87.2(2) . .
O71 Cr1 O3S 84.56(19) . .
O11 Cr1 O3S 86.4(2) . .
O2 Cr1 O11 88.4(2) . .
O2 Cr1 O3S 87.77(19) . .
O21 Cr2 O32 83.3(2) . .
O21 Cr2 O61 92.24(18) . .
O1 Cr2 O21 91.28(19) . .
O1 Cr2 O32 173.9(2) . .
O1 Cr2 O61 96.88(18) . .
O1 Cr2 O70 93.9(2) . .
O1 Cr2 O51 95.8(2) . .
O61 Cr2 O32 86.16(19) . .
O70 Cr2 O21 174.7(2) . .
O70 Cr2 O32 91.4(2) . .
O70 Cr2 O61 88.29(19) . .
O51 Cr2 O21 90.6(2) . .
O51 Cr2 O32 81.5(2) . .
O51 Cr2 O61 166.9(2) . .
O51 Cr2 O70 87.7(2) . .
O1 Cr3 O3 96.4(2) . .
O1 Cr3 O22 95.5(2) . .
O1 Cr3 O12 95.1(2) . .
O1 Cr3 O52 96.4(2) . .
O1 Cr3 N31S 174.0(11) . .
O1 Cr3 N31T 176.7(16) . .
O3 Cr3 N31S 87.0(16) . .
O3 Cr3 N31T 86.2(14) . .
O22 Cr3 O3 168.1(2) . .
O22 Cr3 O12 87.9(2) . .
O22 Cr3 O52 92.3(2) . .
O22 Cr3 N31S 81.2(16) . .
O22 Cr3 N31T 82.0(14) . .
O12 Cr3 O3 91.2(3) . .
O12 Cr3 O52 168.4(3) . .
O12 Cr3 N31S 79.9(15) . .
O12 Cr3 N31T 86.8(12) . .
O52 Cr3 O3 86.2(3) . .
O52 Cr3 N31S 88.7(15) . .
O52 Cr3 N31T 81.7(12) . .
O60 P63 Tb1 132.00(17) . .
O60 P63 O61 113.0(2) . .
O60 P63 O62 113.5(3) . .
O60 P63 C64 108.1(3) . .
O61 P63 Tb1 52.64(16) . .
O61 P63 C64 109.6(3) . .
O62 P63 Tb1 50.22(16) . .
O62 P63 O61 102.7(2) . .
O62 P63 C64 109.7(3) . .
C64 P63 Tb1 119.9(2) . .
O71 P73 O72 108.9(3) . .
O71 P73 O70 113.4(3) . .
O71 P73 C74 107.2(3) . .
O72 P73 C74 108.4(3) . .
O70 P73 O72 110.5(3) . .
O70 P73 C74 108.3(3) . .
C23 O21 Cr2 128.0(4) . .
P63 O60 Cr1 131.3(3) . .
Cr1 O1 Cr2 125.1(2) . .
Cr3 O1 Cr1 117.9(2) . .
Cr3 O1 Cr2 117.0(2) . .
P73 O71 Cr1 141.0(3) . .
C33 O32 Cr2 139.9(5) . .
C13 O11 Cr1 133.1(5) . .
Cr2 O61 Tb1 121.31(18) . .
P63 O61 Tb1 98.9(2) . .
P63 O61 Cr2 133.8(3) . .
P73 O72 Tb1 126.3(3) . .
Tb1 O62 Tb1 109.67(16) 2_767 .
P63 O62 Tb1 101.9(2) . .
P63 O62 Tb1 143.3(2) . 2_767
C3 O2 Cr1 129.9(5) . .
C4S O3S Cr1 126.4(4) . .
C43 O41 Tb1 92.7(4) . .
C3 O3 Cr3 133.9(5) . .
P73 O70 Cr2 125.6(3) . .
C43 O42 Tb1 95.8(4) . .
C53 O51 Cr2 135.8(6) . .
C23 O22 Cr3 133.3(5) . .
C33 O31 Tb1 140.8(5) . .
C13 O12 Cr3 131.0(5) . .
C53 O52 Cr3 125.1(5) . .
O2 C3 O3 126.0(7) . .
O2 C3 C4 117.4(7) . .
O3 C3 C4 116.6(7) . .
O21 C23 C24 120.1(6) . .
O22 C23 O21 124.3(6) . .
O22 C23 C24 115.6(6) . .
O11 C13 O12 124.8(7) . .
O11 C13 C14 119.5(10) . .
O11 C13 C14A 117.0(11) . .
O12 C13 C14 115.5(9) . .
O12 C13 C14A 118.2(10) . .
C66 C64 P63 108.7(5) . .
C67 C64 P63 109.3(4) . .
C67 C64 C66 109.2(6) . .
C65 C64 P63 109.7(5) . .
C65 C64 C66 110.1(6) . .
C65 C64 C67 109.9(6) . .
C77 C74 P73 108.3(5) . .
C77 C74 C75 108.8(8) . .
C76 C74 P73 110.9(5) . .
C76 C74 C77 109.4(7) . .
C76 C74 C75 112.0(7) . .
C75 C74 P73 107.3(6) . .
C23 C24 C27 110.6(6) . .
C23 C24 C26 108.0(7) . .
C26 C24 C27 110.0(7) . .
C25 C24 C23 107.7(7) . .
C25 C24 C27 109.7(8) . .
C25 C24 C26 110.8(9) . .
O32 C33 O31 124.5(6) . .
O32 C33 C34 118.5(7) . .
O31 C33 C34 117.1(7) . .
C43 C44 C47 109.7(17) . .
C43 C44 C45 110.0(17) . .
C43 C44 C46 107.8(16) . .
C47 C44 C45 110.1(19) . .
C47 C44 C46 107.4(18) . .
C45 C44 C46 111.7(19) . .
O51 C53 O52 125.1(8) . .
O51 C53 C54 114.4(13) . .
O51 C53 C54A 119.7(10) . .
O52 C53 C54 120.5(12) . .
O52 C53 C54A 115.3(9) . .
O41 C43 Tb1 61.0(4) . .
O41 C43 O42 118.9(6) . .
O41 C43 C44 121.9(8) . .
O41 C43 C44A 118.7(13) . .
O42 C43 Tb1 58.0(3) . .
O42 C43 C44 119.2(7) . .
O42 C43 C44A 122.2(13) . .
C44 C43 Tb1 176.5(7) . .
C44A C43 Tb1 177.2(13) . .
C4S C5S C6S 106.0(9) . .
C7S C5S C4S 121.2(13) . .
C7S C5S C6S 111.8(11) . .
C5 C4 C3 111.9(7) . .
C5 C4 C7 109.6(10) . .
C7 C4 C3 106.7(8) . .
C6 C4 C3 105.0(9) . .
C6 C4 C5 110.7(10) . .
C6 C4 C7 112.9(13) . .
O3S C4S C5S 112.3(7) . .
C37 C34 C33 110.8(7) . .
C35 C34 C37 109.0(9) . .
C35 C34 C33 106.4(7) . .
C35 C34 C36 109.1(10) . .
C36 C34 C37 113.3(9) . .
C36 C34 C33 108.0(7) . .
C16 C14 C13 105(2) . .
C16 C14 C17 106(2) . .
C15 C14 C13 109(2) . .
C15 C14 C16 114(3) . .
C15 C14 C17 111(2) . .
C17 C14 C13 112(2) . .
C53 C54 C55 121(2) . .
C53 C54 C56 110(2) . .
C53 C54 C57 115(2) . .
C55 C54 C57 102(2) . .
C56 C54 C55 104(2) . .
C56 C54 C57 103(2) . .
C32S N31S Cr3 126(4) . .
N31S C32S C33S 112(4) . .
N31S C32S C34S 114.1(19) . .
C34S C32S C33S 107.0(16) . .
C33T C8A C34T 106.9(16) . .
N31T C8A C33T 128(3) . .
N31T C8A C34T 115(2) . .
C8A N31T Cr3 123(3) . .
C13 C14A C16A 109(2) . .
C13 C14A C17A 106(2) . .
C13 C14A C15A 113(2) . .
C16A C14A C17A 111(3) . .
C15A C14A C16A 110(3) . .
C15A C14A C17A 108(3) . .
C56A C54A C53 107.3(16) . .
C57A C54A C53 100.5(16) . .
C57A C54A C56A 122(3) . .
C55A C54A C53 106.1(14) . .
C55A C54A C56A 110(2) . .
C55A C54A C57A 109(3) . .
C42T C43T C45T 114.3(17) . .
C42T C43T C44T 116.1(19) . .
C44T C43T C45T 109.2(17) . .
O41T C42T C43T 115.9(17) . .
O21T C22T C23T 111.6(15) . .
C22T C23T C25T 109.4(17) . .
C24T C23T C22T 113.3(17) . .
C24T C23T C25T 112.0(17) . .
C1 C2 C10 103.3(15) . .
C9 C2 C1 112.7(15) . .
C9 C2 C10 102.4(15) . .
O4 C9 C2 116.9(16) . .
C43 C44A C45A 105(4) . .
C43 C44A C46A 110(5) . .
C43 C44A C47A 105(4) . .
C45A C44A C46A 101(4) . .
C45A C44A C47A 118(5) . .
C47A C44A C46A 118(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb1 3.9902(6) 2_767
Tb1 P63 3.2039(16) .
Tb1 O61 2.577(4) .
Tb1 O72 2.269(4) .
Tb1 O62 2.516(4) .
Tb1 O62 2.364(4) 2_767
Tb1 O41 2.496(5) .
Tb1 O42 2.429(5) .
Tb1 O31 2.275(5) .
Tb1 C43 2.851(7) .
Tb1 O1S 2.411(5) .
Cr1 O60 1.958(4) .
Cr1 O1 1.911(5) .
Cr1 O71 1.931(5) .
Cr1 O11 2.007(5) .
Cr1 O2 1.989(4) .
Cr1 O3S 2.104(5) .
Cr2 O21 1.989(5) .
Cr2 O1 1.948(4) .
Cr2 O32 2.020(5) .
Cr2 O61 1.990(4) .
Cr2 O70 1.983(5) .
Cr2 O51 1.972(5) .
Cr3 O1 1.908(5) .
Cr3 O3 1.981(5) .
Cr3 O22 1.969(5) .
Cr3 O12 1.974(6) .
Cr3 O52 1.979(6) .
Cr3 N31S 2.17(6) .
Cr3 N31T 2.07(5) .
P63 O60 1.518(4) .
P63 O61 1.546(4) .
P63 O62 1.532(4) .
P63 C64 1.832(6) .
P73 O71 1.526(5) .
P73 O72 1.528(5) .
P73 O70 1.527(5) .
P73 C74 1.821(7) .
O21 C23 1.271(8) .
O32 C33 1.242(9) .
O11 C13 1.245(9) .
O62 Tb1 2.364(4) 2_767
O2 C3 1.247(9) .
O3S C4S 1.452(8) .
O41 C43 1.265(8) .
O3 C3 1.253(9) .
O42 C43 1.265(9) .
O51 C53 1.239(10) .
O22 C23 1.269(8) .
O31 C33 1.268(9) .
C66 C64 1.538(10) .
O12 C13 1.262(10) .
O52 C53 1.266(10) .
C3 C4 1.543(10) .
C67 C64 1.534(10) .
C65 C64 1.533(9) .
C23 C24 1.528(9) .
C13 C14 1.55(5) .
C13 C14A 1.48(5) .
C74 C77 1.542(12) .
C74 C76 1.525(11) .
C74 C75 1.552(12) .
C24 C27 1.540(11) .
C24 C26 1.534(13) .
C24 C25 1.499(13) .
C37 C34 1.523(13) .
C33 C34 1.529(9) .
C44 C43 1.54(4) .
C44 C47 1.542(19) .
C44 C45 1.546(19) .
C44 C46 1.55(2) .
C53 C54 1.35(4) .
C53 C54A 1.59(2) .
C43 C44A 1.51(12) .
C5S C4S 1.497(13) .
C5S C6S 1.566(14) .
C5S C7S 1.38(2) .
C4 C5 1.517(13) .
C4 C7 1.534(16) .
C4 C6 1.509(18) .
C34 C35 1.520(14) .
C34 C36 1.522(13) .
C16 C14 1.53(3) .
C14 C15 1.53(2) .
C14 C17 1.54(2) .
C54 C55 1.56(3) .
C54 C56 1.55(3) .
C54 C57 1.57(3) .
N31S C32S 1.428(19) .
C33S C32S 1.585(19) .
C34S C32S 1.523(18) .
C33T C8A 1.542(18) .
C8A C34T 1.561(18) .
C8A N31T 1.479(19) .
C14A C16A 1.58(3) .
C14A C17A 1.58(3) .
C14A C15A 1.57(3) .
C56A C54A 1.49(2) .
C54A C57A 1.49(2) .
C54A C55A 1.46(2) .
O41T C42T 1.420(17) .
C43T C42T 1.466(17) .
C43T C45T 1.518(17) .
C43T C44T 1.509(19) .
C22T O21T 1.417(16) .
C22T C23T 1.506(17) .
C23T C25T 1.507(18) .
C23T C24T 1.496(18) .
O4 C9 1.379(16) .
C2 C1 1.517(17) .
C2 C9 1.487(16) .
C2 C10 1.621(19) .
C44A C45A 1.58(4) .
C44A C46A 1.59(4) .
C44A C47A 1.58(4) .
