#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031807.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_7031807
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 Dy2 N2 O42 P4, 2(H2 O), 0.62(C4 H10 O), 1.39(C4 H9 O1)'
_chemical_formula_sum            'C98 H210 Cr6 Dy2 N2 O46 P4'
_chemical_formula_weight         2913.55
_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             2014-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                100.096(3)
_cell_angle_beta                 100.639(3)
_cell_angle_gamma                108.186(4)
_cell_formula_units_Z            1
_cell_length_a                   13.7094(6)
_cell_length_b                   14.0352(5)
_cell_length_c                   23.1626(9)
_cell_measurement_reflns_used    7974
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.2440
_cell_measurement_theta_min      3.5340
_cell_volume                     4029.8(3)
_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      150
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega  -45.00   48.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   57.0000   60.0000 93

  2 omega  -91.00    9.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000 -180.0000 100

  3 omega -101.00  -41.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798 -178.0000    0.0000 60

  4 omega  -92.00    3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -57.0000  -90.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0295555000
_diffrn_orient_matrix_UB_12      0.0438581000
_diffrn_orient_matrix_UB_13      0.0245600000
_diffrn_orient_matrix_UB_21      0.0012250000
_diffrn_orient_matrix_UB_22      -0.0329183000
_diffrn_orient_matrix_UB_23      0.0199100000
_diffrn_orient_matrix_UB_31      0.0479434000
_diffrn_orient_matrix_UB_32      -0.0032161000
_diffrn_orient_matrix_UB_33      -0.0059735000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24552
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.990
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71404
_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 greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         16253
_refine_ls_number_restraints     370
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0661
_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)+(0.0945P)²+19.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12604
_reflns_number_total             16253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01264j2.cif
_cod_data_source_block           Cr6Dy2P4
_cod_depositor_comments
'Adding full bibliography for 7031804--7031808.cif.'
_cod_database_code               7031807
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         Cr6Dy2P6O50C100H150
_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 98.62
_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
 C34S-C33S
 2.5 with sigma of 0.02
 C32S-C33S
 1.54 with sigma of 0.02
 C32S-C34S
 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
 C34S-N31S
 2.44 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
 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
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)
Uanis(C10) = Uanis(C1)
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
 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
 C10, C1, C2, C9, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O41T)+Sof(H41T)+Sof(C43T)+Sof(H43T)+Sof(C42T)+Sof(H42A)+Sof(H42B)+
 Sof(C45T)+Sof(H45D)+Sof(H45E)+Sof(H45F)+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(H41T)=Sof(C43T)=Sof(H43T)=Sof(C42T)=Sof(H42A)=Sof(H42B)=
 Sof(C45T)=Sof(H45D)=Sof(H45E)=Sof(H45F)=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)
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(H45D,H45E,H45F), C44T(H44A,H44B,H44C), C25T(H25D,H25E,H25F), C24T(H24A,
 H24B,H24C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C)
6.f Idealised tetrahedral OH refined as rotating group:
 O41T(H41T)
;
_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
Dy1 Dy 1.03052(3) 0.56650(2) 0.93315(2) 0.02135(11) Uani 1 1 d . . . .
Cr1 Cr 0.69917(9) 0.22379(8) 0.85233(5) 0.0244(3) Uani 1 1 d D . . .
Cr2 Cr 0.77927(9) 0.43021(9) 0.79014(5) 0.0244(3) Uani 1 1 d . . . .
Cr3 Cr 0.56367(11) 0.23388(10) 0.72294(6) 0.0334(3) Uani 1 1 d . . . .
P63 P 0.78989(14) 0.45392(12) 0.93397(8) 0.0189(3) Uani 1 1 d . . . .
P73 P 0.93789(15) 0.32599(14) 0.83681(8) 0.0250(4) Uani 1 1 d . . . .
O21 O 0.6649(4) 0.4905(4) 0.7870(2) 0.0296(11) Uani 1 1 d . . . .
O60 O 0.7198(4) 0.3403(3) 0.9197(2) 0.0231(10) Uani 1 1 d . . . .
O1 O 0.6822(4) 0.2970(4) 0.7911(2) 0.0314(12) Uani 1 1 d . . . .
O71 O 0.8482(4) 0.2557(4) 0.8572(2) 0.0269(11) Uani 1 1 d . . . .
O32 O 0.8661(4) 0.5707(4) 0.7833(2) 0.0350(13) Uani 1 1 d . . . .
O11 O 0.5470(4) 0.1716(4) 0.8540(2) 0.0339(12) Uani 1 1 d . . . .
O61 O 0.8322(4) 0.4842(3) 0.8798(2) 0.0219(10) Uani 1 1 d . . . .
O72 O 1.0199(4) 0.4042(4) 0.8930(2) 0.0265(11) Uani 1 1 d . . . .
O62 O 0.8919(4) 0.4834(3) 0.9842(2) 0.0223(10) Uani 1 1 d . . . .
O2 O 0.6733(5) 0.0892(4) 0.7960(2) 0.0361(13) Uani 1 1 d . . . .
O3S O 0.7285(4) 0.1553(4) 0.9245(2) 0.0307(12) Uani 1 1 d D . . .
H3S H 0.747(6) 0.1903(16) 0.9625(5) 0.046 Uiso 1 1 d DR . . .
O41 O 1.2033(4) 0.7128(4) 0.9633(2) 0.0292(11) Uani 1 1 d . . . .
O3 O 0.5703(6) 0.0928(5) 0.7112(3) 0.064(2) Uani 1 1 d . . . .
O70 O 0.9002(4) 0.3822(4) 0.7911(2) 0.0310(12) Uani 1 1 d . . . .
O42 O 1.1719(4) 0.5917(4) 0.8818(2) 0.0358(13) Uani 1 1 d . . . .
O51 O 0.7550(6) 0.4031(6) 0.7008(3) 0.0556(18) Uani 1 1 d . . . .
O22 O 0.5288(5) 0.3595(4) 0.7209(3) 0.0462(16) Uani 1 1 d . . . .
O31 O 0.9920(4) 0.6616(4) 0.8691(3) 0.0386(13) Uani 1 1 d . . . .
C66 C 0.7236(7) 0.5493(7) 1.0254(4) 0.0390(19) Uani 1 1 d . . . .
H66A H 0.6959 0.4822 1.0349 0.058 Uiso 1 1 calc R . . .
H66B H 0.6832 0.5923 1.0378 0.058 Uiso 1 1 calc R . . .
H66C H 0.7987 0.5841 1.0472 0.058 Uiso 1 1 calc R . . .
O12 O 0.4597(5) 0.1979(6) 0.7711(3) 0.0564(18) Uani 1 1 d . . . .
O52 O 0.6380(6) 0.2452(6) 0.6579(3) 0.0617(19) Uani 1 1 d . . . .
C3 C 0.6214(7) 0.0510(6) 0.7425(4) 0.0376(19) Uani 1 1 d . . . .
C67 C 0.5951(6) 0.4754(6) 0.9226(4) 0.0331(17) Uani 1 1 d . . . .
H67A H 0.5872 0.4698 0.8791 0.050 Uiso 1 1 calc R . . .
H67B H 0.5524 0.5141 0.9373 0.050 Uiso 1 1 calc R . . .
H67C H 0.5707 0.4059 0.9296 0.050 Uiso 1 1 calc R . . .
C65 C 0.7545(6) 0.6381(6) 0.9418(4) 0.0368(19) Uani 1 1 d . . . .
H65A H 0.8287 0.6751 0.9648 0.055 Uiso 1 1 calc R . . .
H65B H 0.7115 0.6792 0.9526 0.055 Uiso 1 1 calc R . . .
H65C H 0.7501 0.6273 0.8983 0.055 Uiso 1 1 calc R . . .
C23 C 0.5719(6) 0.4516(6) 0.7527(4) 0.0331(17) Uani 1 1 d . . . .
C13 C 0.4649(7) 0.1705(6) 0.8204(4) 0.0394(19) Uani 1 1 d . . . .
C64 C 0.7127(5) 0.5325(5) 0.9569(3) 0.0222(14) Uani 1 1 d . . . .
C74 C 1.0011(7) 0.2445(6) 0.8011(4) 0.0355(18) Uani 1 1 d . . . .
C77 C 1.0249(8) 0.1758(7) 0.8432(5) 0.048(2) Uani 1 1 d . . . .
H77A H 1.0765 0.2197 0.8811 0.072 Uiso 1 1 calc R . . .
H77B H 1.0542 0.1278 0.8230 0.072 Uiso 1 1 calc R . . .
H77C H 0.9591 0.1363 0.8521 0.072 Uiso 1 1 calc R . . .
C24 C 0.5049(8) 0.5197(7) 0.7458(4) 0.045(2) Uani 1 1 d . . . .
C76 C 1.1050(7) 0.3097(7) 0.7897(4) 0.047(2) Uani 1 1 d . . . .
H76A H 1.0918 0.3596 0.7675 0.070 Uiso 1 1 calc R . . .
H76B H 1.1326 0.2643 0.7658 0.070 Uiso 1 1 calc R . . .
H76C H 1.1571 0.3470 0.8287 0.070 Uiso 1 1 calc R . . .
C27 C 0.5609(8) 0.6273(7) 0.7908(4) 0.049(2) Uani 1 1 d . . . .
H27A H 0.5722 0.6192 0.8324 0.074 Uiso 1 1 calc R . . .
H27B H 0.5165 0.6695 0.7855 0.074 Uiso 1 1 calc R . . .
H27C H 0.6296 0.6614 0.7829 0.074 Uiso 1 1 calc R . . .
C37 C 0.8860(10) 0.7308(9) 0.7315(5) 0.068(3) Uani 1 1 d . . . .
H37A H 0.9083 0.6830 0.7054 0.101 Uiso 1 1 calc R . . .
H37B H 0.8999 0.7956 0.7186 0.101 Uiso 1 1 calc R . . .
H37C H 0.8098 0.6993 0.7281 0.101 Uiso 1 1 calc R . . .
C75 C 0.9222(9) 0.1739(8) 0.7404(5) 0.060(3) Uani 1 1 d . . . .
H75A H 0.8563 0.1327 0.7484 0.090 Uiso 1 1 calc R . . .
H75B H 0.9539 0.1275 0.7210 0.090 Uiso 1 1 calc R . . .
H75C H 0.9067 0.2168 0.7135 0.090 Uiso 1 1 calc R . . .
C33 C 0.9337(6) 0.6530(6) 0.8174(4) 0.0326(17) Uani 1 1 d . . . .
C44 C 1.3403(6) 0.7347(6) 0.9072(4) 0.0378(19) Uani 1 1 d . . . .
C53 C 0.7087(9) 0.3282(9) 0.6565(5) 0.057(3) Uani 1 1 d . . . .
C43 C 1.2332(6) 0.6773(6) 0.9176(4) 0.0311(17) Uani 1 1 d . . . .
C26 C 0.3956(8) 0.4649(8) 0.7572(6) 0.066(3) Uani 1 1 d . . . .
H26A H 0.3593 0.3982 0.7272 0.100 Uiso 1 1 calc R . . .
H26B H 0.3523 0.5085 0.7535 0.100 Uiso 1 1 calc R . . .
H26C H 0.4061 0.4535 0.7981 0.100 Uiso 1 1 calc R . . .
C5S C 0.7706(9) 0.0019(8) 0.9380(6) 0.065(3) Uani 1 1 d . . . .
H5S H 0.8146 0.0136 0.9082 0.078 Uiso 1 1 calc R . . .
C4 C 0.6098(9) -0.0590(7) 0.7129(4) 0.056(3) Uani 1 1 d . . . .
C47 C 1.3233(10) 0.7305(11) 0.8387(6) 0.079(4) Uani 1 1 d . . . .
H47A H 1.2961 0.6582 0.8153 0.119 Uiso 1 1 calc R . . .
H47B H 1.3911 0.7673 0.8308 0.119 Uiso 1 1 calc R . . .
H47C H 1.2720 0.7634 0.8267 0.119 Uiso 1 1 calc R . . .
C4S C 0.6862(7) 0.0472(5) 0.9235(4) 0.0348(18) Uani 1 1 d D . . .
H4SA H 0.6390 0.0082 0.8828 0.042 Uiso 1 1 calc R . . .
H4SB H 0.6428 0.0386 0.9533 0.042 Uiso 1 1 calc R . . .
C5 C 0.6962(10) -0.0919(8) 0.7450(5) 0.066(3) Uani 1 1 d . . . .
H5A H 0.7658 -0.0451 0.7442 0.099 Uiso 1 1 calc R . . .
H5B H 0.6858 -0.1628 0.7242 0.099 Uiso 1 1 calc R . . .
H5C H 0.6929 -0.0889 0.7871 0.099 Uiso 1 1 calc R . . .
C34 C 0.9481(7) 0.7531(6) 0.7971(4) 0.041(2) Uani 1 1 d . . . .
C35 C 0.9072(10) 0.8189(8) 0.8378(5) 0.065(3) Uani 1 1 d . . . .
H35A H 0.9135 0.8831 0.8250 0.098 Uiso 1 1 calc R . . .
H35B H 0.9489 0.8355 0.8798 0.098 Uiso 1 1 calc R . . .
H35C H 0.8324 0.7808 0.8349 0.098 Uiso 1 1 calc R . . .
C16 C 0.3475(13) 0.2195(13) 0.8778(9) 0.063(5) Uani 0.644(17) 1 d . P A 1
H16A H 0.4076 0.2476 0.9139 0.095 Uiso 0.644(17) 1 calc R P A 1
H16B H 0.2810 0.1964 0.8901 0.095 Uiso 0.644(17) 1 calc R P A 1
H16C H 0.3471 0.2733 0.8561 0.095 Uiso 0.644(17) 1 calc R P A 1
C14 C 0.358(3) 0.1268(13) 0.8359(8) 0.049(4) Uani 0.644(17) 1 d . P A 1
C6S C 0.7153(12) -0.1168(8) 0.9268(7) 0.089(4) Uani 1 1 d . . . .
H6SA H 0.6662 -0.1310 0.9527 0.133 Uiso 1 1 calc R . . .
H6SB H 0.7690 -0.1481 0.9364 0.133 Uiso 1 1 calc R . . .
H6SC H 0.6758 -0.1463 0.8841 0.133 Uiso 1 1 calc R . . .
C54 C 0.739(2) 0.3478(19) 0.603(2) 0.086(7) Uani 0.46(2) 1 d . P B 1
C25 C 0.4932(12) 0.5328(10) 0.6812(5) 0.087(4) Uani 1 1 d . . . .
H25A H 0.5637 0.5649 0.6750 0.130 Uiso 1 1 calc R . . .
H25B H 0.4514 0.5771 0.6748 0.130 Uiso 1 1 calc R . . .
H25C H 0.4571 0.4648 0.6524 0.130 Uiso 1 1 calc R . . .
C45 C 1.3848(12) 0.8460(9) 0.9434(8) 0.123(7) Uani 1 1 d . . . .
H45A H 1.3332 0.8794 0.9333 0.184 Uiso 1 1 calc R . . .
H45B H 1.4509 0.8823 0.9336 0.184 Uiso 1 1 calc R . . .
H45C H 1.3993 0.8485 0.9868 0.184 Uiso 1 1 calc R . . .
C55 C 0.781(3) 0.456(2) 0.5934(14) 0.096(8) Uani 0.46(2) 1 d . P B 1
H55A H 0.7279 0.4887 0.5954 0.144 Uiso 0.46(2) 1 calc R P B 1
H55B H 0.7963 0.4515 0.5534 0.144 Uiso 0.46(2) 1 calc R P B 1
H55C H 0.8466 0.4978 0.6249 0.144 Uiso 0.46(2) 1 calc R P B 1
C7 C 0.6207(18) -0.0617(13) 0.6471(5) 0.143(9) Uani 1 1 d . . . .
H7A H 0.5645 -0.0428 0.6248 0.215 Uiso 1 1 calc R . . .
H7B H 0.6143 -0.1316 0.6269 0.215 Uiso 1 1 calc R . . .
H7C H 0.6902 -0.0123 0.6483 0.215 Uiso 1 1 calc R . . .
C56 C 0.825(3) 0.302(3) 0.5996(14) 0.088(8) Uani 0.46(2) 1 d . P B 1
H56A H 0.8885 0.3429 0.6327 0.131 Uiso 0.46(2) 1 calc R P B 1
H56B H 0.8430 0.3033 0.5606 0.131 Uiso 0.46(2) 1 calc R P B 1
H56C H 0.7995 0.2304 0.6031 0.131 Uiso 0.46(2) 1 calc R P B 1
C46 C 1.4135(9) 0.6733(9) 0.9199(7) 0.084(4) Uani 1 1 d . . . .
H46A H 1.4233 0.6685 0.9622 0.126 Uiso 1 1 calc R . . .
H46B H 1.4825 0.7088 0.9129 0.126 Uiso 1 1 calc R . . .
H46C H 1.3814 0.6036 0.8928 0.126 Uiso 1 1 calc R . . .
C6 C 0.5009(12) -0.1294(9) 0.7164(10) 0.138(8) Uani 1 1 d . . . .
H6A H 0.4993 -0.1230 0.7590 0.208 Uiso 1 1 calc R . . .
H6B H 0.4889 -0.2015 0.6972 0.208 Uiso 1 1 calc R . . .
H6C H 0.4451 -0.1086 0.6954 0.208 Uiso 1 1 calc R . . .
O1S O 1.0238(4) 0.6922(4) 1.0160(2) 0.0263(11) Uani 1 1 d . . . .
H1SA H 0.9957 0.7359 1.0041 0.039 Uiso 1 1 d GR . . .
H1SB H 1.0882 0.7280 1.0384 0.039 Uiso 1 1 d GR . . .
O2S O 1.0709(5) 0.5319(5) 0.7551(2) 0.0384(11) Uani 1 1 d . . . .
H2SA H 1.1077 0.5491 0.7915 0.058 Uiso 1 1 d G . . .
H2SB H 1.0309 0.5671 0.7517 0.058 Uiso 1 1 d G . . .
N31S N 0.415(2) 0.167(2) 0.6493(19) 0.069(5) Uani 0.551(18) 1 d D P C 1
H31A H 0.3594 0.1829 0.6665 0.083 Uiso 0.551(18) 1 calc R P C 1
H31B H 0.4260 0.2060 0.6180 0.083 Uiso 0.551(18) 1 calc R P C 1
C36 C 1.0669(9) 0.8089(9) 0.8042(6) 0.077(4) Uani 1 1 d . . . .
H36A H 1.0941 0.7633 0.7801 0.115 Uiso 1 1 calc R . . .
H36B H 1.1052 0.8267 0.8470 0.115 Uiso 1 1 calc R . . .
H36C H 1.0773 0.8723 0.7900 0.115 Uiso 1 1 calc R . . .
C7S C 0.8422(11) 0.0455(10) 0.9980(7) 0.096(5) Uani 1 1 d . . . .
H7SA H 0.8752 0.1206 1.0045 0.145 Uiso 1 1 calc R . . .
H7SB H 0.8974 0.0148 1.0017 0.145 Uiso 1 1 calc R . . .
H7SC H 0.8024 0.0307 1.0285 0.145 Uiso 1 1 calc R . . .
C15 C 0.3593(13) 0.0397(14) 0.8674(10) 0.069(5) Uani 0.644(17) 1 d . P A 1
H15A H 0.3727 -0.0146 0.8408 0.104 Uiso 0.644(17) 1 calc R P A 1
H15B H 0.2905 0.0105 0.8763 0.104 Uiso 0.644(17) 1 calc R P A 1
H15C H 0.4155 0.0675 0.9054 0.104 Uiso 0.644(17) 1 calc R P A 1
C17 C 0.2628(11) 0.0868(14) 0.7796(8) 0.063(5) Uani 0.644(17) 1 d . P A 1
H17A H 0.2600 0.1440 0.7612 0.094 Uiso 0.644(17) 1 calc R P A 1
H17B H 0.1969 0.0584 0.7917 0.094 Uiso 0.644(17) 1 calc R P A 1
H17C H 0.2709 0.0324 0.7500 0.094 Uiso 0.644(17) 1 calc R P A 1
C33S C 0.418(2) 0.044(3) 0.5627(14) 0.143(11) Uani 0.551(18) 1 d D P C 1
H33A H 0.4072 0.0921 0.5383 0.215 Uiso 0.551(18) 1 calc R P C 1
H33B H 0.3836 -0.0271 0.5379 0.215 Uiso 0.551(18) 1 calc R P C 1
H33C H 0.4947 0.0591 0.5772 0.215 Uiso 0.551(18) 1 calc R P C 1
C34S C 0.2495(17) 0.0204(19) 0.5945(13) 0.126(10) Uani 0.551(18) 1 d D P C 1
H34A H 0.2181 0.0297 0.6288 0.190 Uiso 0.551(18) 1 calc R P C 1
H34B H 0.2225 -0.0531 0.5732 0.190 Uiso 0.551(18) 1 calc R P C 1
H34C H 0.2305 0.0604 0.5665 0.190 Uiso 0.551(18) 1 calc R P C 1
C57 C 0.645(3) 0.285(3) 0.5480(13) 0.108(9) Uani 0.46(2) 1 d . P B 1
H57A H 0.6292 0.2110 0.5449 0.162 Uiso 0.46(2) 1 calc R P B 1
H57B H 0.6641 0.3016 0.5112 0.162 Uiso 0.46(2) 1 calc R P B 1
H57C H 0.5832 0.3029 0.5527 0.162 Uiso 0.46(2) 1 calc R P B 1
C32S C 0.3703(18) 0.0581(17) 0.6178(10) 0.101(7) Uani 0.551(18) 1 d D P C 1
H32S H 0.3898 0.0161 0.6455 0.121 Uiso 0.551(18) 1 calc R P C 1
C33T C 0.534(3) 0.065(4) 0.582(3) 0.210(19) Uani 0.449(18) 1 d D P C 2
H33D H 0.5248 -0.0024 0.5904 0.315 Uiso 0.449(18) 1 calc R P C 2
H33E H 0.6010 0.1166 0.6082 0.315 Uiso 0.449(18) 1 calc R P C 2
H33F H 0.5357 0.0606 0.5392 0.315 Uiso 0.449(18) 1 calc R P C 2
C8A C 0.441(3) 0.098(3) 0.5933(17) 0.126(9) Uani 0.449(18) 1 d D P C 2
H8A H 0.4245 0.1302 0.5591 0.151 Uiso 0.449(18) 1 calc R P C 2
C34T C 0.341(3) 0.001(3) 0.581(2) 0.174(15) Uani 0.449(18) 1 d D P C 2
H34D H 0.2820 0.0078 0.5534 0.261 Uiso 0.449(18) 1 calc R P C 2
H34E H 0.3232 -0.0070 0.6194 0.261 Uiso 0.449(18) 1 calc R P C 2
H34F H 0.3555 -0.0602 0.5626 0.261 Uiso 0.449(18) 1 calc R P C 2
N31T N 0.446(3) 0.175(3) 0.647(2) 0.069(5) Uani 0.449(18) 1 d D P C 2
H31C H 0.3809 0.1437 0.6605 0.083 Uiso 0.449(18) 1 calc R P C 2
H31D H 0.4381 0.2348 0.6329 0.083 Uiso 0.449(18) 1 calc R P C 2
C14A C 0.365(5) 0.143(3) 0.8438(16) 0.062(7) Uani 0.356(17) 1 d . P A 2
C16A C 0.321(3) 0.233(3) 0.837(2) 0.076(8) Uani 0.356(17) 1 d . P A 2
H16D H 0.3751 0.2995 0.8609 0.114 Uiso 0.356(17) 1 calc R P A 2
H16E H 0.2572 0.2213 0.8528 0.114 Uiso 0.356(17) 1 calc R P A 2
H16F H 0.3027 0.2338 0.7946 0.114 Uiso 0.356(17) 1 calc R P A 2
C17A C 0.295(3) 0.030(3) 0.8040(19) 0.090(9) Uani 0.356(17) 1 d . P A 2
H17D H 0.2772 0.0313 0.7612 0.135 Uiso 0.356(17) 1 calc R P A 2
H17E H 0.2290 0.0056 0.8169 0.135 Uiso 0.356(17) 1 calc R P A 2
H17F H 0.3340 -0.0168 0.8090 0.135 Uiso 0.356(17) 1 calc R P A 2
C15A C 0.396(2) 0.139(3) 0.9123(15) 0.071(8) Uani 0.356(17) 1 d . P A 2
H15D H 0.4297 0.0878 0.9158 0.107 Uiso 0.356(17) 1 calc R P A 2
H15E H 0.3316 0.1205 0.9271 0.107 Uiso 0.356(17) 1 calc R P A 2
H15F H 0.4453 0.2076 0.9367 0.107 Uiso 0.356(17) 1 calc R P A 2
C56A C 0.738(3) 0.223(2) 0.5701(16) 0.132(14) Uani 0.54(2) 1 d . P B 2
H56D H 0.7902 0.2077 0.5985 0.199 Uiso 0.54(2) 1 calc R P B 2
H56E H 0.7570 0.2213 0.5313 0.199 Uiso 0.54(2) 1 calc R P B 2
H56F H 0.6674 0.1708 0.5637 0.199 Uiso 0.54(2) 1 calc R P B 2
C54A C 0.7368(19) 0.3274(17) 0.5958(12) 0.057(7) Uani 0.54(2) 1 d . P B 2
C57A C 0.673(4) 0.383(3) 0.5667(15) 0.148(15) Uani 0.54(2) 1 d . P B 2
H57D H 0.5969 0.3440 0.5598 0.222 Uiso 0.54(2) 1 calc R P B 2
H57E H 0.6886 0.3909 0.5278 0.222 Uiso 0.54(2) 1 calc R P B 2
H57F H 0.6906 0.4522 0.5934 0.222 Uiso 0.54(2) 1 calc R P B 2
C55A C 0.849(3) 0.397(3) 0.6092(14) 0.143(16) Uani 0.54(2) 1 d . P B 2
H55D H 0.8566 0.4659 0.6324 0.214 Uiso 0.54(2) 1 calc R P B 2
H55E H 0.8686 0.4028 0.5711 0.214 Uiso 0.54(2) 1 calc R P B 2
H55F H 0.8945 0.3691 0.6330 0.214 Uiso 0.54(2) 1 calc R P B 2
O41T O 0.3445(15) 0.2823(14) 0.5724(7) 0.0384(11) Uani 0.310(7) 1 d D P . .
H41T H 0.2879 0.2828 0.5812 0.058 Uiso 0.310(7) 1 calc GR P . .
C43T C 0.338(2) 0.281(2) 0.4666(8) 0.072(8) Uani 0.310(7) 1 d D P . .
H43T H 0.3679 0.2243 0.4667 0.086 Uiso 0.310(7) 1 calc R P . .
C42T C 0.366(2) 0.3435(18) 0.5300(8) 0.053(6) Uani 0.310(7) 1 d D P . .
H42A H 0.4428 0.3864 0.5419 0.063 Uiso 0.310(7) 1 calc R P . .
H42B H 0.3259 0.3910 0.5318 0.063 Uiso 0.310(7) 1 calc R P . .
C45T C 0.387(3) 0.346(2) 0.4252(11) 0.068(9) Uani 0.310(7) 1 d D P . .
H45D H 0.3631 0.4056 0.4270 0.103 Uiso 0.310(7) 1 calc R P . .
H45E H 0.3633 0.3037 0.3834 0.103 Uiso 0.310(7) 1 calc R P . .
H45F H 0.4643 0.3710 0.4389 0.103 Uiso 0.310(7) 1 calc R P . .
C44T C 0.219(2) 0.231(3) 0.4381(15) 0.104(14) Uani 0.310(7) 1 d D P . .
H44A H 0.1847 0.1914 0.4644 0.157 Uiso 0.310(7) 1 calc R P . .
H44B H 0.2053 0.1850 0.3983 0.157 Uiso 0.310(7) 1 calc R P . .
H44C H 0.1890 0.2855 0.4334 0.157 Uiso 0.310(7) 1 calc R P . .
C22T C 0.2146(14) 0.6084(14) 0.6606(9) 0.047(4) Uani 0.393(8) 1 d D P . .
H22A H 0.2654 0.6106 0.6350 0.057 Uiso 0.393(8) 1 calc R P . .
H22B H 0.2545 0.6526 0.7017 0.057 Uiso 0.393(8) 1 calc R P . .
O21T O 0.1627(11) 0.5022(10) 0.6636(6) 0.0384(11) Uani 0.393(8) 1 d D P . .
C23T C 0.1298(14) 0.6483(13) 0.6335(9) 0.046(5) Uani 0.393(8) 1 d D P . .
H23T H 0.0752 0.6392 0.6573 0.055 Uiso 0.393(8) 1 calc R P . .
C25T C 0.186(2) 0.7642(14) 0.6395(15) 0.095(9) Uani 0.393(8) 1 d D P . .
H25D H 0.2433 0.7938 0.6768 0.142 Uiso 0.393(8) 1 calc R P . .
H25E H 0.1344 0.7994 0.6410 0.142 Uiso 0.393(8) 1 calc R P . .
H25F H 0.2150 0.7733 0.6045 0.142 Uiso 0.393(8) 1 calc R P . .
C24T C 0.076(3) 0.594(2) 0.5679(10) 0.102(10) Uani 0.393(8) 1 d D P . .
H24A H 0.1296 0.5850 0.5466 0.153 Uiso 0.393(8) 1 calc R P . .
H24B H 0.0400 0.6353 0.5493 0.153 Uiso 0.393(8) 1 calc R P . .
H24C H 0.0243 0.5258 0.5651 0.153 Uiso 0.393(8) 1 calc R P . .
O4 O 0.1859(13) 0.3262(13) 0.6115(8) 0.0384(11) Uani 0.300(7) 1 d D P D 2
C2 C 0.0532(16) 0.1574(15) 0.5655(9) 0.044(4) Uani 0.300(7) 1 d D P D 2
H2 H 0.0381 0.1834 0.5286 0.053 Uiso 0.300(7) 1 calc R P D 2
C1 C -0.0458(19) 0.075(2) 0.5721(15) 0.066(6) Uani 0.300(7) 1 d D P D 2
H1A H -0.0518 0.0912 0.6139 0.099 Uiso 0.300(7) 1 calc R P D 2
H1B H -0.0398 0.0069 0.5622 0.099 Uiso 0.300(7) 1 calc R P D 2
H1C H -0.1091 0.0754 0.5444 0.099 Uiso 0.300(7) 1 calc R P D 2
C9 C 0.1045(19) 0.2448(15) 0.6230(9) 0.044(4) Uani 0.300(7) 1 d D P D 2
H9A H 0.0504 0.2711 0.6353 0.053 Uiso 0.300(7) 1 calc R P D 2
H9B H 0.1354 0.2190 0.6563 0.053 Uiso 0.300(7) 1 calc R P D 2
C10 C 0.134(2) 0.097(2) 0.5622(15) 0.066(6) Uani 0.300(7) 1 d D P D 2
H10A H 0.0977 0.0295 0.5332 0.099 Uiso 0.300(7) 1 calc R P D 2
H10B H 0.1593 0.0874 0.6024 0.099 Uiso 0.300(7) 1 calc R P D 2
H10C H 0.1944 0.1376 0.5492 0.099 Uiso 0.300(7) 1 calc R P D 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'
Dy Dy -0.1892 4.4098 '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 Dy1 Dy1 60.75(3) . 2_767
O61 Dy1 Dy1 88.28(10) . 2_767
O61 Dy1 P63 28.66(10) . .
O61 Dy1 C43 143.49(19) . .
O72 Dy1 Dy1 79.15(12) . 2_767
O72 Dy1 P63 83.39(13) . .
O72 Dy1 O61 79.92(16) . .
O72 Dy1 O62 85.77(16) . .
O72 Dy1 O62 76.08(17) . 2_767
O72 Dy1 O41 120.65(17) . .
O72 Dy1 O42 76.26(18) . .
O72 Dy1 O31 118.2(2) . .
O72 Dy1 C43 98.8(2) . .
O72 Dy1 O1S 149.88(17) . .
O62 Dy1 Dy1 33.59(10) . 2_767
O62 Dy1 Dy1 36.39(11) 2_767 2_767
O62 Dy1 P63 28.13(11) . .
O62 Dy1 P63 96.65(12) 2_767 .
O62 Dy1 O61 122.51(15) 2_767 .
O62 Dy1 O61 56.72(15) . .
O62 Dy1 O62 69.98(18) 2_767 .
O62 Dy1 O41 83.31(16) 2_767 .
O62 Dy1 O42 98.90(18) 2_767 .
O62 Dy1 C43 159.7(2) . .
O62 Dy1 C43 91.8(2) 2_767 .
O62 Dy1 O1S 79.38(16) 2_767 .
O41 Dy1 Dy1 113.08(11) . 2_767
O41 Dy1 P63 154.80(12) . .
O41 Dy1 O61 151.84(16) . .
O41 Dy1 O62 136.86(16) . .
O41 Dy1 C43 26.61(19) . .
O42 Dy1 Dy1 133.44(14) . 2_767
O42 Dy1 P63 150.48(14) . .
O42 Dy1 O61 124.70(17) . .
O42 Dy1 O62 160.86(17) . .
O42 Dy1 O41 52.75(17) . .
O42 Dy1 C43 26.1(2) . .
O31 Dy1 Dy1 149.54(15) . 2_767
O31 Dy1 P63 94.75(15) . .
O31 Dy1 O61 71.94(17) . .
O31 Dy1 O62 162.75(19) . 2_767
O31 Dy1 O62 118.33(18) . .
O31 Dy1 O41 80.87(19) . .
O31 Dy1 O42 76.8(2) . .
O31 Dy1 C43 77.0(2) . .
O31 Dy1 O1S 89.38(19) . .
C43 Dy1 Dy1 127.65(16) . 2_767
C43 Dy1 P63 171.53(16) . .
O1S Dy1 Dy1 70.73(11) . 2_767
O1S Dy1 P63 82.37(13) . .
O1S Dy1 O61 99.20(16) . .
O1S Dy1 O62 69.47(16) . .
O1S Dy1 O41 72.82(17) . .
O1S Dy1 O42 125.11(18) . .
O1S Dy1 C43 99.1(2) . .
O60 Cr1 O11 87.2(2) . .
O60 Cr1 O2 168.7(2) . .
O60 Cr1 O3S 81.5(2) . .
O1 Cr1 O60 94.6(2) . .
O1 Cr1 O71 92.6(2) . .
O1 Cr1 O11 96.6(2) . .
O1 Cr1 O2 96.3(2) . .
O1 Cr1 O3S 175.0(2) . .
O71 Cr1 O60 95.3(2) . .
O71 Cr1 O11 170.2(2) . .
O71 Cr1 O2 87.3(2) . .
O71 Cr1 O3S 84.6(2) . .
O11 Cr1 O3S 86.5(2) . .
O2 Cr1 O11 88.4(2) . .
O2 Cr1 O3S 87.8(2) . .
O21 Cr2 O32 83.1(2) . .
O1 Cr2 O21 91.5(2) . .
O1 Cr2 O32 173.5(2) . .
O1 Cr2 O61 96.1(2) . .
O1 Cr2 O70 93.8(2) . .
O1 Cr2 O51 96.4(3) . .
O61 Cr2 O21 92.3(2) . .
O61 Cr2 O32 87.6(2) . .
O70 Cr2 O21 174.6(2) . .
O70 Cr2 O32 91.6(2) . .
O70 Cr2 O61 88.5(2) . .
O70 Cr2 O51 87.4(2) . .
O51 Cr2 O21 90.7(2) . .
O51 Cr2 O32 80.2(3) . .
O51 Cr2 O61 167.0(3) . .
O1 Cr3 O3 96.3(2) . .
O1 Cr3 O22 95.8(2) . .
O1 Cr3 O12 94.7(3) . .
O1 Cr3 O52 99.3(3) . .
O1 Cr3 N31S 173.8(8) . .
O1 Cr3 N31T 175.2(17) . .
O3 Cr3 N31S 87.4(9) . .
O3 Cr3 N31T 85.6(14) . .
O22 Cr3 O3 167.8(3) . .
O22 Cr3 O52 94.9(3) . .
O22 Cr3 N31S 80.5(9) . .
O22 Cr3 N31T 82.4(13) . .
O12 Cr3 O3 90.4(3) . .
O12 Cr3 O22 87.3(3) . .
O12 Cr3 O52 165.6(3) . .
O12 Cr3 N31S 80.2(11) . .
O12 Cr3 N31T 89.6(14) . .
O52 Cr3 O3 84.5(3) . .
O52 Cr3 N31S 86.1(11) . .
O52 Cr3 N31T 76.6(14) . .
O60 P63 Dy1 132.58(19) . .
O60 P63 O61 112.9(3) . .
O60 P63 O62 113.4(3) . .
O60 P63 C64 108.2(3) . .
O61 P63 Dy1 52.53(19) . .
O61 P63 C64 110.1(3) . .
O62 P63 Dy1 50.50(18) . .
O62 P63 O61 102.9(3) . .
O62 P63 C64 109.3(3) . .
C64 P63 Dy1 119.2(2) . .
O71 P73 O72 108.8(3) . .
O71 P73 O70 113.7(3) . .
O71 P73 C74 107.0(3) . .
O72 P73 O70 110.5(3) . .
O72 P73 C74 108.2(3) . .
O70 P73 C74 108.4(3) . .
C23 O21 Cr2 127.3(5) . .
P63 O60 Cr1 130.6(3) . .
Cr1 O1 Cr2 125.9(3) . .
Cr3 O1 Cr1 118.6(3) . .
Cr3 O1 Cr2 115.4(3) . .
P73 O71 Cr1 140.6(3) . .
C33 O32 Cr2 138.1(5) . .
C13 O11 Cr1 132.5(5) . .
Cr2 O61 Dy1 122.2(2) . .
P63 O61 Dy1 98.8(2) . .
P63 O61 Cr2 134.0(3) . .
P73 O72 Dy1 127.4(3) . .
Dy1 O62 Dy1 110.02(18) 2_767 .
P63 O62 Dy1 101.4(2) . .
P63 O62 Dy1 143.3(3) . 2_767
C3 O2 Cr1 131.2(5) . .
C4S O3S Cr1 127.1(5) . .
C43 O41 Dy1 93.0(4) . .
C3 O3 Cr3 133.8(6) . .
P73 O70 Cr2 124.8(3) . .
C43 O42 Dy1 96.3(4) . .
C53 O51 Cr2 137.2(7) . .
C23 O22 Cr3 132.6(5) . .
C33 O31 Dy1 141.9(5) . .
C13 O12 Cr3 132.2(6) . .
C53 O52 Cr3 123.6(7) . .
O2 C3 O3 125.3(7) . .
O2 C3 C4 118.4(7) . .
O3 C3 C4 116.1(7) . .
O21 C23 C24 119.4(7) . .
O22 C23 O21 125.2(7) . .
O22 C23 C24 115.4(7) . .
O11 C13 O12 125.1(8) . .
O11 C13 C14 119.4(9) . .
O11 C13 C14A 116.4(13) . .
O12 C13 C14 115.4(9) . .
O12 C13 C14A 118.3(12) . .
C66 C64 P63 109.5(5) . .
C66 C64 C67 109.4(6) . .
C66 C64 C65 109.5(6) . .
C67 C64 P63 109.1(5) . .
C67 C64 C65 109.9(6) . .
C65 C64 P63 109.4(5) . .
C77 C74 P73 108.8(5) . .
C77 C74 C75 109.0(8) . .
C76 C74 P73 111.2(6) . .
C76 C74 C77 109.2(7) . .
C76 C74 C75 110.5(8) . .
C75 C74 P73 108.1(6) . .
C23 C24 C27 111.0(7) . .
C23 C24 C26 108.8(7) . .
C27 C24 C26 110.2(8) . .
C25 C24 C23 106.4(8) . .
C25 C24 C27 109.0(9) . .
C25 C24 C26 111.4(9) . .
O32 C33 O31 125.4(7) . .
O32 C33 C34 118.5(7) . .
O31 C33 C34 116.0(7) . .
C43 C44 C47 107.8(8) . .
C43 C44 C46 108.4(7) . .
C45 C44 C43 111.2(7) . .
C45 C44 C47 109.6(10) . .
C45 C44 C46 114.3(11) . .
C46 C44 C47 105.3(9) . .
O51 C53 O52 123.8(10) . .
O51 C53 C54 112.2(15) . .
O51 C53 C54A 121.4(13) . .
O52 C53 C54 124.0(14) . .
O52 C53 C54A 114.7(12) . .
O41 C43 Dy1 60.4(4) . .
O41 C43 C44 121.3(7) . .
O42 C43 Dy1 57.6(4) . .
O42 C43 O41 117.9(7) . .
O42 C43 C44 120.8(7) . .
C44 C43 Dy1 178.2(6) . .
C4S C5S C6S 108.0(9) . .
C7S C5S C4S 115.9(10) . .
C7S C5S C6S 110.8(10) . .
C3 C4 C7 107.4(9) . .
C3 C4 C6 106.2(9) . .
C5 C4 C3 112.4(8) . .
C5 C4 C7 107.5(10) . .
C5 C4 C6 109.5(11) . .
C6 C4 C7 113.9(13) . .
O3S C4S C5S 113.1(7) . .
C37 C34 C33 110.9(8) . .
C37 C34 C36 110.3(9) . .
C33 C34 C36 108.4(7) . .
C35 C34 C37 109.5(8) . .
C35 C34 C33 107.6(7) . .
C35 C34 C36 110.1(9) . .
C13 C14 C16 105.3(15) . .
C13 C14 C17 112.5(17) . .
C15 C14 C13 109.6(17) . .
C15 C14 C16 112.0(19) . .
C15 C14 C17 110.1(18) . .
C17 C14 C16 107.3(18) . .
C53 C54 C55 123(3) . .
C53 C54 C56 105(2) . .
C53 C54 C57 109(3) . .
C55 C54 C57 106(2) . .
C56 C54 C55 107(2) . .
C56 C54 C57 107(2) . .
C32S N31S Cr3 123(2) . .
N31S C32S C33S 108(3) . .
N31S C32S C34S 112.1(15) . .
C34S C32S C33S 108.6(15) . .
C33T C8A C34T 109.1(18) . .
N31T C8A C33T 125(3) . .
N31T C8A C34T 109(3) . .
C8A N31T Cr3 126(3) . .
C13 C14A C16A 105(3) . .
C13 C14A C17A 104(3) . .
C13 C14A C15A 110(3) . .
C17A C14A C16A 118(4) . .
C15A C14A C16A 111(3) . .
C15A C14A C17A 109(3) . .
C56A C54A C53 108(2) . .
C56A C54A C57A 128(3) . .
C57A C54A C53 103(2) . .
C55A C54A C53 106.7(18) . .
C55A C54A C56A 105(3) . .
C55A C54A C57A 105(3) . .
C42T C43T C45T 111.6(16) . .
C42T C43T C44T 113.5(18) . .
C44T C43T C45T 107.4(16) . .
O41T C42T C43T 113.4(16) . .
O21T C22T C23T 108.5(13) . .
C22T C23T C25T 106.7(14) . .
C24T C23T C22T 112.8(15) . .
C24T C23T C25T 109.6(15) . .
C1 C2 C10 102.9(15) . .
C9 C2 C1 111.2(15) . .
C9 C2 C10 105.5(15) . .
O4 C9 C2 109.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy1 3.9730(6) 2_767
Dy1 P63 3.1874(17) .
Dy1 O61 2.560(5) .
Dy1 O72 2.253(5) .
Dy1 O62 2.509(5) .
Dy1 O62 2.339(5) 2_767
Dy1 O41 2.483(5) .
Dy1 O42 2.422(5) .
Dy1 O31 2.259(5) .
Dy1 C43 2.853(8) .
Dy1 O1S 2.405(5) .
Cr1 O60 1.960(5) .
Cr1 O1 1.913(5) .
Cr1 O71 1.927(5) .
Cr1 O11 1.994(5) .
Cr1 O2 1.985(5) .
Cr1 O3S 2.105(5) .
Cr2 O21 1.997(5) .
Cr2 O1 1.934(5) .
Cr2 O32 2.011(5) .
Cr2 O61 1.990(5) .
Cr2 O70 1.973(5) .
Cr2 O51 1.982(6) .
Cr3 O1 1.892(5) .
Cr3 O3 1.984(6) .
Cr3 O22 1.971(5) .
Cr3 O12 1.967(7) .
Cr3 O52 1.972(8) .
Cr3 N31S 2.21(3) .
Cr3 N31T 1.99(4) .
P63 O60 1.522(5) .
P63 O61 1.547(5) .
P63 O62 1.533(5) .
P63 C64 1.830(6) .
P73 O71 1.526(5) .
P73 O72 1.533(5) .
P73 O70 1.535(5) .
P73 C74 1.816(8) .
O21 C23 1.262(9) .
O32 C33 1.248(10) .
O11 C13 1.240(10) .
O62 Dy1 2.339(5) 2_767
O2 C3 1.238(10) .
O3S C4S 1.440(8) .
O41 C43 1.280(9) .
O3 C3 1.256(10) .
O42 C43 1.265(9) .
O51 C53 1.236(12) .
O22 C23 1.262(9) .
O31 C33 1.274(9) .
C66 C64 1.534(10) .
O12 C13 1.262(11) .
O52 C53 1.271(13) .
C3 C4 1.522(11) .
C67 C64 1.540(10) .
C65 C64 1.542(10) .
C23 C24 1.526(11) .
C13 C14 1.54(4) .
C13 C14A 1.53(8) .
C74 C77 1.548(12) .
C74 C76 1.531(12) .
C74 C75 1.551(13) .
C24 C27 1.544(12) .
C24 C26 1.550(15) .
C24 C25 1.525(15) .
C37 C34 1.525(13) .
C33 C34 1.526(10) .
C44 C43 1.525(10) .
C44 C47 1.548(14) .
C44 C45 1.507(14) .
C44 C46 1.534(14) .
C53 C54 1.42(5) .
C53 C54A 1.52(3) .
C5S C4S 1.498(12) .
C5S C6S 1.551(14) .
C5S C7S 1.446(18) .
C4 C5 1.518(13) .
C4 C7 1.552(17) .
C4 C6 1.539(19) .
C34 C35 1.504(14) .
C34 C36 1.534(14) .
C16 C14 1.55(2) .
C14 C15 1.532(19) .
C14 C17 1.544(19) .
C54 C55 1.52(3) .
C54 C56 1.52(3) .
C54 C57 1.53(3) .
N31S C32S 1.448(18) .
C33S C32S 1.550(18) .
C34S C32S 1.528(17) .
C33T C8A 1.539(19) .
C8A C34T 1.539(19) .
C8A N31T 1.477(19) .
C14A C16A 1.59(3) .
C14A C17A 1.58(3) .
C14A C15A 1.58(3) .
C56A C54A 1.49(2) .
C54A C57A 1.50(2) .
C54A C55A 1.48(3) .
O41T C42T 1.426(17) .
C43T C42T 1.484(17) .
C43T C45T 1.537(17) .
C43T C44T 1.529(19) .
C22T O21T 1.459(16) .
C22T C23T 1.522(16) .
C23T C25T 1.535(17) .
C23T C24T 1.503(17) .
O4 C9 1.429(17) .
C2 C1 1.534(17) .
C2 C9 1.521(16) .
C2 C10 1.592(18) .
