#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031808.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_7031808
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 Ho2 N2 O42 P4, 2(H2 O), 2.01(C4 H9 O)'
_chemical_formula_sum            'C98 H210 Cr6 Ho2 N2 O46 P4'
_chemical_formula_weight         2918.41
_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                100.079(3)
_cell_angle_beta                 100.637(3)
_cell_angle_gamma                108.254(3)
_cell_formula_units_Z            1
_cell_length_a                   13.7501(4)
_cell_length_b                   14.0220(5)
_cell_length_c                   23.1827(8)
_cell_measurement_reflns_used    16145
_cell_measurement_temperature    150.04(13)
_cell_measurement_theta_max      29.2950
_cell_measurement_theta_min      3.2360
_cell_volume                     4040.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      150.04(13)
_diffrn_detector_area_resol_mean 10.3705
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details
;
  1 omega  -15.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  -99.0000    0.0000 37

  2 omega  -59.00   35.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  -57.0000   90.0000 94

  3 omega  -17.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  -99.0000    0.0000 70

  4 omega   35.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  178.0000   90.0000 33

  5 omega  -18.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555   57.0000 -120.0000 99
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0120467000
_diffrn_orient_matrix_UB_12      0.0018961000
_diffrn_orient_matrix_UB_13      0.0285456000
_diffrn_orient_matrix_UB_21      0.0544859000
_diffrn_orient_matrix_UB_22      0.0265106000
_diffrn_orient_matrix_UB_23      0.0147861000
_diffrn_orient_matrix_UB_31      -0.0066035000
_diffrn_orient_matrix_UB_32      0.0481556000
_diffrn_orient_matrix_UB_33      -0.0001055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38485
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.717
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.200
_exptl_crystal_description       cube
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.087
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         19167
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0638
_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)+(0.0969P)²+14.0871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15129
_reflns_number_total             19167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01264j2.cif
_cod_data_source_block           Cr6Ho2P4
_cod_depositor_comments
'Adding full bibliography for 7031804--7031808.cif.'
_cod_original_cell_volume        4040.0(2)
_cod_database_code               7031808
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         Cr6Ho2P4C100O50H300N4
_chemical_oxdiff_usercomment     KH-56-6
_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 99.52
_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-C10
 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-C10
 2.5 with sigma of 0.02
 C10-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
 C44-C43
 1.54 with sigma of 0.02
 C43-C44A
 1.54 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
 C4A-C5A \\sim C4A-C6A \\sim C4A-C7A
 with sigma of 0.02
 C4-C5 \\sim C4-C6 \\sim C4-C7
 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
 C10, C1, C2, C9, O4
 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
 C44A, C47A, C46A, C45A, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C4A, C5A, C6A, C3
 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(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C44A)=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)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=1-FVAR(8)
 Sof(C4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(8)
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), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,
 H7AC), C5A(H5AA,H5AB,H5AC)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (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
Ho1 Ho 1.03082(2) 0.56703(2) 0.93395(2) 0.03201(10) Uani 1 1 d . . . .
Cr1 Cr 0.70065(7) 0.22499(7) 0.85113(4) 0.0333(2) Uani 1 1 d D . . .
Cr2 Cr 0.78211(8) 0.43287(7) 0.79031(4) 0.0349(2) Uani 1 1 d . . . .
Cr3 Cr 0.56360(9) 0.23396(8) 0.72228(5) 0.0415(2) Uani 1 1 d . . . .
P63 P 0.79115(12) 0.45479(11) 0.93374(7) 0.0302(3) Uani 1 1 d . . . .
P73 P 0.93948(12) 0.32810(12) 0.83687(7) 0.0349(3) Uani 1 1 d . . . .
O21 O 0.6681(3) 0.4925(3) 0.7873(2) 0.0396(9) Uani 1 1 d . . . .
O60 O 0.7207(3) 0.3416(3) 0.91845(19) 0.0346(9) Uani 1 1 d . . . .
O1 O 0.6842(3) 0.2974(3) 0.78965(19) 0.0370(9) Uani 1 1 d . . . .
O71 O 0.8492(3) 0.2573(3) 0.8565(2) 0.0372(9) Uani 1 1 d . . . .
O32 O 0.8706(4) 0.5753(3) 0.7857(2) 0.0446(10) Uani 1 1 d . . . .
O11 O 0.5493(3) 0.1716(3) 0.8531(2) 0.0435(10) Uani 1 1 d . . . .
O61 O 0.8336(3) 0.4861(3) 0.87994(18) 0.0334(8) Uani 1 1 d . . . .
O72 O 1.0205(3) 0.4055(3) 0.89352(19) 0.0357(9) Uani 1 1 d . . . .
O62 O 0.8925(3) 0.4831(3) 0.98357(18) 0.0318(8) Uani 1 1 d . . . .
O2 O 0.6760(4) 0.0899(3) 0.7954(2) 0.0440(10) Uani 1 1 d . . . .
O3S O 0.7295(3) 0.1568(3) 0.9234(2) 0.0384(9) Uani 1 1 d D . . .
H3S H 0.744(5) 0.1918(15) 0.9613(5) 0.058 Uiso 1 1 d DR . . .
O41 O 1.2036(3) 0.7115(3) 0.9645(2) 0.0389(9) Uani 1 1 d . . . .
O3 O 0.5678(4) 0.0921(4) 0.7113(2) 0.0582(14) Uani 1 1 d . . . .
O70 O 0.9026(4) 0.3847(3) 0.7915(2) 0.0403(10) Uani 1 1 d . . . .
O42 O 1.1698(4) 0.5923(4) 0.8816(2) 0.0467(11) Uani 1 1 d . . . .
O51 O 0.7595(4) 0.4074(4) 0.7013(2) 0.0477(11) Uani 1 1 d . . . .
O22 O 0.5335(4) 0.3616(3) 0.7185(2) 0.0484(11) Uani 1 1 d . . . .
O31 O 0.9936(4) 0.6648(4) 0.8722(2) 0.0466(11) Uani 1 1 d . . . .
C66 C 0.7235(6) 0.5487(6) 1.0250(3) 0.0480(16) Uani 1 1 d . . . .
H66A H 0.6953 0.4810 1.0339 0.072 Uiso 1 1 calc R . . .
H66B H 0.6828 0.5914 1.0373 0.072 Uiso 1 1 calc R . . .
H66C H 0.7980 0.5834 1.0475 0.072 Uiso 1 1 calc R . . .
O12 O 0.4615(4) 0.2037(4) 0.7717(3) 0.0550(13) Uani 1 1 d . . . .
O52 O 0.6409(4) 0.2475(4) 0.6584(2) 0.0548(12) Uani 1 1 d . . . .
C3 C 0.6196(6) 0.0498(5) 0.7423(3) 0.0484(16) Uani 1 1 d . . . .
C67 C 0.5974(5) 0.4776(5) 0.9220(3) 0.0437(15) Uani 1 1 d . . . .
H67A H 0.5904 0.4724 0.8786 0.066 Uiso 1 1 calc R . . .
H67B H 0.5552 0.5168 0.9365 0.066 Uiso 1 1 calc R . . .
H67C H 0.5720 0.4078 0.9286 0.066 Uiso 1 1 calc R . . .
C65 C 0.7562(6) 0.6391(5) 0.9427(4) 0.0490(17) Uani 1 1 d . . . .
H65A H 0.8301 0.6758 0.9658 0.073 Uiso 1 1 calc R . . .
H65B H 0.7134 0.6801 0.9540 0.073 Uiso 1 1 calc R . . .
H65C H 0.7516 0.6292 0.8993 0.073 Uiso 1 1 calc R . . .
C23 C 0.5758(5) 0.4535(5) 0.7515(3) 0.0409(14) Uani 1 1 d . . . .
C13 C 0.4668(5) 0.1736(5) 0.8202(4) 0.0458(15) Uani 1 1 d . . . .
C64 C 0.7146(5) 0.5336(4) 0.9569(3) 0.0359(13) Uani 1 1 d . . . .
C74 C 1.0020(5) 0.2464(5) 0.8012(3) 0.0457(15) Uani 1 1 d . . . .
C77 C 1.0277(7) 0.1793(6) 0.8436(4) 0.059(2) Uani 1 1 d . . . .
H77A H 1.0793 0.2243 0.8812 0.089 Uiso 1 1 calc R . . .
H77B H 1.0574 0.1317 0.8236 0.089 Uiso 1 1 calc R . . .
H77C H 0.9627 0.1393 0.8530 0.089 Uiso 1 1 calc R . . .
C24 C 0.5100(6) 0.5224(5) 0.7445(4) 0.0522(17) Uani 1 1 d . . . .
C76 C 1.1052(6) 0.3117(6) 0.7895(4) 0.060(2) Uani 1 1 d . . . .
H76A H 1.0917 0.3614 0.7672 0.090 Uiso 1 1 calc R . . .
H76B H 1.1325 0.2662 0.7655 0.090 Uiso 1 1 calc R . . .
H76C H 1.1575 0.3492 0.8283 0.090 Uiso 1 1 calc R . . .
C27 C 0.5633(6) 0.6288(5) 0.7901(4) 0.057(2) Uani 1 1 d . . . .
H27A H 0.5742 0.6195 0.8314 0.086 Uiso 1 1 calc R . . .
H27B H 0.5179 0.6701 0.7850 0.086 Uiso 1 1 calc R . . .
H27C H 0.6319 0.6648 0.7829 0.086 Uiso 1 1 calc R . . .
C37 C 0.8886(8) 0.7345(7) 0.7343(5) 0.079(3) Uani 1 1 d . . . .
H37A H 0.9111 0.6868 0.7084 0.119 Uiso 1 1 calc R . . .
H37B H 0.9024 0.7994 0.7214 0.119 Uiso 1 1 calc R . . .
H37C H 0.8126 0.7028 0.7308 0.119 Uiso 1 1 calc R . . .
C75 C 0.9230(7) 0.1769(7) 0.7408(4) 0.068(2) Uani 1 1 d . . . .
H75A H 0.8574 0.1353 0.7489 0.103 Uiso 1 1 calc R . . .
H75B H 0.9543 0.1307 0.7208 0.103 Uiso 1 1 calc R . . .
H75C H 0.9073 0.2205 0.7144 0.103 Uiso 1 1 calc R . . .
C33 C 0.9362(5) 0.6572(5) 0.8210(3) 0.0428(14) Uani 1 1 d . . . .
C44 C 1.3382(8) 0.7319(7) 0.9065(5) 0.044(3) Uani 0.724(13) 1 d D P A 1
C53 C 0.7117(6) 0.3293(7) 0.6572(3) 0.0549(18) Uani 1 1 d . . . .
C43 C 1.2321(5) 0.6760(5) 0.9182(3) 0.0415(14) Uani 1 1 d D . . .
C26 C 0.4000(6) 0.4672(7) 0.7544(5) 0.075(3) Uani 1 1 d . . . .
H26A H 0.3646 0.4006 0.7242 0.113 Uiso 1 1 calc R . . .
H26B H 0.3569 0.5108 0.7502 0.113 Uiso 1 1 calc R . . .
H26C H 0.4088 0.4552 0.7952 0.113 Uiso 1 1 calc R . . .
C5S C 0.7660(7) 0.0005(7) 0.9350(6) 0.075(3) Uani 1 1 d . . . .
H5S H 0.8081 0.0097 0.9042 0.090 Uiso 1 1 calc R . . .
C4 C 0.601(2) -0.061(3) 0.7153(12) 0.055(5) Uani 0.60(6) 1 d . P B 1
C47 C 1.3215(10) 0.7317(11) 0.8389(6) 0.071(4) Uani 0.724(13) 1 d . P A 1
H47A H 1.2928 0.6600 0.8142 0.107 Uiso 0.724(13) 1 calc R P A 1
H47B H 1.3895 0.7684 0.8312 0.107 Uiso 0.724(13) 1 calc R P A 1
H47C H 1.2717 0.7666 0.8282 0.107 Uiso 0.724(13) 1 calc R P A 1
C4S C 0.6849(6) 0.0486(5) 0.9225(3) 0.0471(16) Uani 1 1 d D . . .
H4SA H 0.6358 0.0105 0.8822 0.056 Uiso 1 1 calc R . . .
H4SB H 0.6432 0.0414 0.9530 0.056 Uiso 1 1 calc R . . .
C5 C 0.699(4) -0.088(3) 0.744(2) 0.088(12) Uani 0.60(6) 1 d . P B 1
H5A H 0.7626 -0.0442 0.7355 0.132 Uiso 0.60(6) 1 calc R P B 1
H5B H 0.6862 -0.1610 0.7271 0.132 Uiso 0.60(6) 1 calc R P B 1
H5C H 0.7083 -0.0753 0.7882 0.132 Uiso 0.60(6) 1 calc R P B 1
C34 C 0.9507(6) 0.7573(5) 0.8004(4) 0.0518(17) Uani 1 1 d . . . .
C35 C 0.9075(9) 0.8220(7) 0.8410(5) 0.080(3) Uani 1 1 d . . . .
H35A H 0.9138 0.8867 0.8287 0.121 Uiso 1 1 calc R . . .
H35B H 0.9479 0.8381 0.8832 0.121 Uiso 1 1 calc R . . .
H35C H 0.8328 0.7831 0.8372 0.121 Uiso 1 1 calc R . . .
C16 C 0.3513(12) 0.2241(11) 0.8790(9) 0.071(4) Uani 0.597(15) 1 d . P C 1
H16A H 0.4111 0.2520 0.9151 0.106 Uiso 0.597(15) 1 calc R P C 1
H16B H 0.2848 0.2016 0.8911 0.106 Uiso 0.597(15) 1 calc R P C 1
H16C H 0.3517 0.2780 0.8571 0.106 Uiso 0.597(15) 1 calc R P C 1
C14 C 0.361(2) 0.1315(12) 0.8377(8) 0.053(4) Uani 0.597(15) 1 d . P C 1
C6S C 0.7106(10) -0.1169(7) 0.9268(6) 0.098(4) Uani 1 1 d . . . .
H6SA H 0.6617 -0.1283 0.9529 0.147 Uiso 1 1 calc R . . .
H6SB H 0.7639 -0.1479 0.9378 0.147 Uiso 1 1 calc R . . .
H6SC H 0.6710 -0.1492 0.8843 0.147 Uiso 1 1 calc R . . .
C54 C 0.748(2) 0.3476(16) 0.598(3) 0.077(6) Uani 0.446(18) 1 d . P D 1
C25 C 0.4994(11) 0.5359(9) 0.6797(5) 0.097(4) Uani 1 1 d . . . .
H25A H 0.5700 0.5680 0.6738 0.145 Uiso 1 1 calc R . . .
H25B H 0.4580 0.5804 0.6731 0.145 Uiso 1 1 calc R . . .
H25C H 0.4634 0.4680 0.6508 0.145 Uiso 1 1 calc R . . .
C45 C 1.3884(10) 0.8434(9) 0.9474(7) 0.072(4) Uani 0.724(13) 1 d . P A 1
H45A H 1.3410 0.8816 0.9386 0.109 Uiso 0.724(13) 1 calc R P A 1
H45B H 1.4567 0.8785 0.9396 0.109 Uiso 0.724(13) 1 calc R P A 1
H45C H 1.3993 0.8410 0.9900 0.109 Uiso 0.724(13) 1 calc R P A 1
C55 C 0.788(2) 0.4593(19) 0.5955(11) 0.089(7) Uani 0.446(18) 1 d . P D 1
H55A H 0.7313 0.4877 0.5973 0.134 Uiso 0.446(18) 1 calc R P D 1
H55B H 0.8088 0.4642 0.5577 0.134 Uiso 0.446(18) 1 calc R P D 1
H55C H 0.8488 0.4987 0.6301 0.134 Uiso 0.446(18) 1 calc R P D 1
C7 C 0.593(5) -0.079(3) 0.6456(9) 0.110(15) Uani 0.60(6) 1 d . P B 1
H7A H 0.5325 -0.0627 0.6258 0.165 Uiso 0.60(6) 1 calc R P B 1
H7B H 0.5816 -0.1519 0.6284 0.165 Uiso 0.60(6) 1 calc R P B 1
H7C H 0.6580 -0.0343 0.6389 0.165 Uiso 0.60(6) 1 calc R P B 1
C56 C 0.834(2) 0.302(2) 0.6005(11) 0.091(7) Uani 0.446(18) 1 d . P D 1
H56A H 0.8953 0.3467 0.6339 0.137 Uiso 0.446(18) 1 calc R P D 1
H56B H 0.8546 0.2980 0.5622 0.137 Uiso 0.446(18) 1 calc R P D 1
H56C H 0.8076 0.2327 0.6072 0.137 Uiso 0.446(18) 1 calc R P D 1
C46 C 1.4123(8) 0.6712(10) 0.9208(6) 0.064(3) Uani 0.724(13) 1 d . P A 1
H46A H 1.4229 0.6691 0.9635 0.097 Uiso 0.724(13) 1 calc R P A 1
H46B H 1.4808 0.7057 0.9131 0.097 Uiso 0.724(13) 1 calc R P A 1
H46C H 1.3802 0.6004 0.8950 0.097 Uiso 0.724(13) 1 calc R P A 1
C6 C 0.498(2) -0.1274(17) 0.730(2) 0.112(12) Uani 0.60(6) 1 d . P B 1
H6A H 0.5077 -0.1129 0.7741 0.167 Uiso 0.60(6) 1 calc R P B 1
H6B H 0.4837 -0.2012 0.7138 0.167 Uiso 0.60(6) 1 calc R P B 1
H6C H 0.4383 -0.1096 0.7114 0.167 Uiso 0.60(6) 1 calc R P B 1
O1S O 1.0243(3) 0.6924(3) 1.0160(2) 0.0380(9) Uani 1 1 d . . . .
H1SA H 1.0869 0.7450 1.0339 0.057 Uiso 1 1 d GR . . .
H1SB H 1.0063 0.6623 1.0454 0.057 Uiso 1 1 d GR . . .
O2S O 1.0712(4) 0.5359(4) 0.7544(2) 0.0524(10) Uani 1 1 d . . . .
H2SA H 1.0130 0.5444 0.7554 0.079 Uiso 1 1 d G . . .
H2SB H 1.1151 0.5651 0.7887 0.079 Uiso 1 1 d G . . .
N31S N 0.419(2) 0.168(2) 0.6503(19) 0.061(3) Uani 0.560(16) 1 d D P E 1
H31A H 0.3633 0.1834 0.6677 0.073 Uiso 0.560(16) 1 calc R P E 1
H31B H 0.4296 0.2079 0.6194 0.073 Uiso 0.560(16) 1 calc R P E 1
C36 C 1.0686(8) 0.8134(8) 0.8082(6) 0.097(4) Uani 1 1 d . . . .
H36A H 1.0962 0.7683 0.7841 0.145 Uiso 1 1 calc R . . .
H36B H 1.1062 0.8307 0.8510 0.145 Uiso 1 1 calc R . . .
H36C H 1.0792 0.8772 0.7943 0.145 Uiso 1 1 calc R . . .
C7S C 0.8407(10) 0.0450(9) 0.9953(7) 0.111(5) Uani 1 1 d . . . .
H7SA H 0.8735 0.1202 1.0017 0.167 Uiso 1 1 calc R . . .
H7SB H 0.8958 0.0142 0.9981 0.167 Uiso 1 1 calc R . . .
H7SC H 0.8027 0.0302 1.0264 0.167 Uiso 1 1 calc R . . .
C15 C 0.3623(12) 0.0443(13) 0.8691(9) 0.074(5) Uani 0.597(15) 1 d . P C 1
H15A H 0.3754 -0.0101 0.8424 0.111 Uiso 0.597(15) 1 calc R P C 1
H15B H 0.2937 0.0152 0.8781 0.111 Uiso 0.597(15) 1 calc R P C 1
H15C H 0.4185 0.0721 0.9070 0.111 Uiso 0.597(15) 1 calc R P C 1
C17 C 0.2653(10) 0.0903(13) 0.7816(7) 0.070(4) Uani 0.597(15) 1 d . P C 1
H17A H 0.2620 0.1472 0.7629 0.105 Uiso 0.597(15) 1 calc R P C 1
H17B H 0.2000 0.0621 0.7941 0.105 Uiso 0.597(15) 1 calc R P C 1
H17C H 0.2732 0.0356 0.7523 0.105 Uiso 0.597(15) 1 calc R P C 1
C33S C 0.426(2) 0.046(2) 0.5640(12) 0.138(9) Uani 0.560(16) 1 d D P E 1
H33A H 0.3910 0.0666 0.5299 0.208 Uiso 0.560(16) 1 calc R P E 1
H33B H 0.4193 -0.0262 0.5512 0.208 Uiso 0.560(16) 1 calc R P E 1
H33C H 0.5014 0.0904 0.5774 0.208 Uiso 0.560(16) 1 calc R P E 1
C34S C 0.2549(14) 0.0216(19) 0.5906(12) 0.146(10) Uani 0.560(16) 1 d D P E 1
H34A H 0.2193 0.0338 0.6225 0.220 Uiso 0.560(16) 1 calc R P E 1
H34B H 0.2294 -0.0528 0.5715 0.220 Uiso 0.560(16) 1 calc R P E 1
H34C H 0.2393 0.0588 0.5600 0.220 Uiso 0.560(16) 1 calc R P E 1
C57 C 0.651(2) 0.284(2) 0.5465(10) 0.102(8) Uani 0.446(18) 1 d . P D 1
H57A H 0.6369 0.2099 0.5439 0.153 Uiso 0.446(18) 1 calc R P D 1
H57B H 0.6643 0.2989 0.5083 0.153 Uiso 0.446(18) 1 calc R P D 1
H57C H 0.5903 0.3010 0.5539 0.153 Uiso 0.446(18) 1 calc R P D 1
C32S C 0.3731(14) 0.0604(14) 0.6178(9) 0.103(6) Uani 0.560(16) 1 d D P E 1
H32S H 0.3893 0.0170 0.6455 0.124 Uiso 0.560(16) 1 calc R P E 1
C33T C 0.535(3) 0.069(4) 0.597(2) 0.215(19) Uani 0.440(16) 1 d D P E 2
H33D H 0.5166 0.0016 0.6070 0.322 Uiso 0.440(16) 1 calc R P E 2
H33E H 0.5966 0.1195 0.6282 0.322 Uiso 0.440(16) 1 calc R P E 2
H33F H 0.5527 0.0620 0.5576 0.322 Uiso 0.440(16) 1 calc R P E 2
C8A C 0.440(2) 0.106(2) 0.5935(15) 0.134(9) Uani 0.440(16) 1 d D P E 2
H8A H 0.4494 0.1523 0.5648 0.160 Uiso 0.440(16) 1 calc R P E 2
C34T C 0.338(3) 0.016(3) 0.560(2) 0.196(16) Uani 0.440(16) 1 d D P E 2
H34D H 0.3446 -0.0152 0.5202 0.293 Uiso 0.440(16) 1 calc R P E 2
H34E H 0.2785 0.0402 0.5546 0.293 Uiso 0.440(16) 1 calc R P E 2
H34F H 0.3257 -0.0367 0.5835 0.293 Uiso 0.440(16) 1 calc R P E 2
N31T N 0.437(3) 0.174(3) 0.649(2) 0.061(3) Uani 0.440(16) 1 d D P E 2
H31C H 0.3761 0.1345 0.6624 0.073 Uiso 0.440(16) 1 calc R P E 2
H31D H 0.4216 0.2332 0.6371 0.073 Uiso 0.440(16) 1 calc R P E 2
C14A C 0.369(4) 0.145(2) 0.8435(14) 0.076(6) Uani 0.403(15) 1 d . P C 2
C16A C 0.320(2) 0.234(2) 0.8375(16) 0.087(7) Uani 0.403(15) 1 d . P C 2
H16D H 0.3727 0.3020 0.8604 0.131 Uiso 0.403(15) 1 calc R P C 2
H16E H 0.2571 0.2208 0.8537 0.131 Uiso 0.403(15) 1 calc R P C 2
H16F H 0.2994 0.2345 0.7947 0.131 Uiso 0.403(15) 1 calc R P C 2
C17A C 0.299(2) 0.030(3) 0.8014(17) 0.115(9) Uani 0.403(15) 1 d . P C 2
H17D H 0.2834 0.0325 0.7588 0.172 Uiso 0.403(15) 1 calc R P C 2
H17E H 0.2330 0.0035 0.8132 0.172 Uiso 0.403(15) 1 calc R P C 2
H17F H 0.3394 -0.0162 0.8065 0.172 Uiso 0.403(15) 1 calc R P C 2
C15A C 0.3984(19) 0.140(3) 0.9128(12) 0.088(7) Uani 0.403(15) 1 d . P C 2
H15D H 0.4324 0.0881 0.9160 0.132 Uiso 0.403(15) 1 calc R P C 2
H15E H 0.3337 0.1195 0.9269 0.132 Uiso 0.403(15) 1 calc R P C 2
H15F H 0.4472 0.2077 0.9379 0.132 Uiso 0.403(15) 1 calc R P C 2
C56A C 0.742(3) 0.2216(18) 0.5706(12) 0.133(12) Uani 0.554(18) 1 d . P D 2
H56D H 0.7932 0.2053 0.5988 0.199 Uiso 0.554(18) 1 calc R P D 2
H56E H 0.7629 0.2227 0.5324 0.199 Uiso 0.554(18) 1 calc R P D 2
H56F H 0.6715 0.1687 0.5627 0.199 Uiso 0.554(18) 1 calc R P D 2
C54A C 0.7396(16) 0.3282(12) 0.5984(18) 0.065(6) Uani 0.554(18) 1 d . P D 2
C57A C 0.674(3) 0.383(3) 0.5663(13) 0.150(12) Uani 0.554(18) 1 d . P D 2
H57D H 0.5988 0.3451 0.5610 0.225 Uiso 0.554(18) 1 calc R P D 2
H57E H 0.6885 0.3855 0.5266 0.225 Uiso 0.554(18) 1 calc R P D 2
H57F H 0.6938 0.4539 0.5909 0.225 Uiso 0.554(18) 1 calc R P D 2
C55A C 0.8534(19) 0.400(3) 0.6074(11) 0.140(14) Uani 0.554(18) 1 d . P D 2
H55D H 0.8621 0.4704 0.6275 0.211 Uiso 0.554(18) 1 calc R P D 2
H55E H 0.8696 0.3986 0.5679 0.211 Uiso 0.554(18) 1 calc R P D 2
H55F H 0.9017 0.3756 0.6326 0.211 Uiso 0.554(18) 1 calc R P D 2
O41T O 0.3444(16) 0.2838(16) 0.5726(8) 0.0524(10) Uani 0.255(7) 1 d D P . .
C43T C 0.324(3) 0.281(3) 0.4659(9) 0.112(12) Uani 0.255(7) 1 d D P . .
H43T H 0.3470 0.2197 0.4647 0.135 Uiso 0.255(7) 1 calc R P . .
C42T C 0.362(3) 0.342(2) 0.5292(10) 0.075(7) Uani 0.255(7) 1 d D P . .
H42A H 0.4393 0.3807 0.5378 0.089 Uiso 0.255(7) 1 calc R P . .
H42B H 0.3271 0.3936 0.5340 0.089 Uiso 0.255(7) 1 calc R P . .
C45T C 0.375(4) 0.339(3) 0.4225(13) 0.109(12) Uani 0.255(7) 1 d D P . .
H45G H 0.3548 0.3999 0.4219 0.163 Uiso 0.255(7) 1 calc R P . .
H45H H 0.3508 0.2929 0.3817 0.163 Uiso 0.255(7) 1 calc R P . .
H45I H 0.4524 0.3613 0.4363 0.163 Uiso 0.255(7) 1 calc R P . .
C44T C 0.205(3) 0.238(5) 0.4406(18) 0.16(2) Uani 0.255(7) 1 d D P . .
H44A H 0.1714 0.1998 0.4676 0.247 Uiso 0.255(7) 1 calc R P . .
H44B H 0.1862 0.1916 0.4003 0.247 Uiso 0.255(7) 1 calc R P . .
H44C H 0.1792 0.2955 0.4377 0.247 Uiso 0.255(7) 1 calc R P . .
C22T C 0.2175(13) 0.6083(13) 0.6602(9) 0.063(4) Uani 0.403(7) 1 d D P . .
H22A H 0.2673 0.6083 0.6343 0.076 Uiso 0.403(7) 1 calc R P . .
H22B H 0.2585 0.6530 0.7010 0.076 Uiso 0.403(7) 1 calc R P . .
O21T O 0.1641(10) 0.5035(9) 0.6642(5) 0.0524(10) Uani 0.403(7) 1 d D P . .
C23T C 0.1342(14) 0.6494(13) 0.6331(8) 0.066(5) Uani 0.403(7) 1 d D P . .
H23T H 0.0775 0.6375 0.6553 0.079 Uiso 0.403(7) 1 calc R P . .
C25T C 0.190(2) 0.7661(13) 0.6424(14) 0.119(10) Uani 0.403(7) 1 d D P . .
H25D H 0.2471 0.7931 0.6800 0.178 Uiso 0.403(7) 1 calc R P . .
H25E H 0.1393 0.8011 0.6450 0.178 Uiso 0.403(7) 1 calc R P . .
H25F H 0.2205 0.7786 0.6081 0.178 Uiso 0.403(7) 1 calc R P . .
C24T C 0.085(2) 0.597(2) 0.5665(9) 0.104(8) Uani 0.403(7) 1 d D P . .
H24A H 0.1407 0.5890 0.5469 0.156 Uiso 0.403(7) 1 calc R P . .
H24B H 0.0512 0.6395 0.5474 0.156 Uiso 0.403(7) 1 calc R P . .
H24C H 0.0323 0.5286 0.5620 0.156 Uiso 0.403(7) 1 calc R P . .
O4 O 0.1875(11) 0.3299(10) 0.6108(6) 0.0524(10) Uani 0.345(7) 1 d D P F 2
C2 C 0.0527(14) 0.1624(12) 0.5650(7) 0.059(3) Uani 0.345(7) 1 d D P F 2
H2 H 0.1060 0.1354 0.5512 0.071 Uiso 0.345(7) 1 calc R P F 2
C1 C -0.0316(18) 0.0719(13) 0.5742(9) 0.068(6) Uani 0.345(7) 1 d D P F 2
H1A H -0.0377 0.0873 0.6160 0.102 Uiso 0.345(7) 1 calc R P F 2
H1B H -0.0126 0.0100 0.5664 0.102 Uiso 0.345(7) 1 calc R P F 2
H1C H -0.0996 0.0595 0.5461 0.102 Uiso 0.345(7) 1 calc R P F 2
C9 C 0.1113(14) 0.2464(13) 0.6231(7) 0.059(3) Uani 0.345(7) 1 d D P F 2
H9A H 0.0604 0.2714 0.6404 0.071 Uiso 0.345(7) 1 calc R P F 2
H9B H 0.1469 0.2179 0.6532 0.071 Uiso 0.345(7) 1 calc R P F 2
C10 C 0.0105(19) 0.2085(18) 0.5159(8) 0.070(6) Uani 0.345(7) 1 d D P F 2
H10A H 0.0690 0.2648 0.5105 0.105 Uiso 0.345(7) 1 calc R P F 2
H10B H -0.0422 0.2359 0.5278 0.105 Uiso 0.345(7) 1 calc R P F 2
H10C H -0.0224 0.1547 0.4778 0.105 Uiso 0.345(7) 1 calc R P F 2
C45A C 1.340(3) 0.839(3) 0.8996(19) 0.066(7) Uani 0.276(13) 1 d . P A 2
H45D H 1.2837 0.8253 0.8630 0.099 Uiso 0.276(13) 1 calc R P A 2
H45E H 1.4083 0.8790 0.8937 0.099 Uiso 0.276(13) 1 calc R P A 2
H45F H 1.3256 0.8791 0.9341 0.099 Uiso 0.276(13) 1 calc R P A 2
C44A C 1.3428(17) 0.7358(19) 0.9122(13) 0.059(7) Uani 0.276(13) 1 d D P A 2
C46A C 1.423(2) 0.761(3) 0.9737(15) 0.067(7) Uani 0.276(13) 1 d . P A 2
H46D H 1.4035 0.8021 1.0050 0.101 Uiso 0.276(13) 1 calc R P A 2
H46E H 1.4942 0.8005 0.9709 0.101 Uiso 0.276(13) 1 calc R P A 2
H46F H 1.4231 0.6962 0.9842 0.101 Uiso 0.276(13) 1 calc R P A 2
C47A C 1.364(2) 0.660(3) 0.8638(16) 0.067(8) Uani 0.276(13) 1 d . P A 2
H47D H 1.3608 0.5970 0.8772 0.101 Uiso 0.276(13) 1 calc R P A 2
H47E H 1.4346 0.6929 0.8579 0.101 Uiso 0.276(13) 1 calc R P A 2
H47F H 1.3105 0.6425 0.8255 0.101 Uiso 0.276(13) 1 calc R P A 2
C6A C 0.506(3) -0.132(2) 0.6973(19) 0.071(7) Uani 0.40(6) 1 d . P B 2
H6AA H 0.4894 -0.1350 0.7365 0.106 Uiso 0.40(6) 1 calc R P B 2
H6AB H 0.4973 -0.2014 0.6751 0.106 Uiso 0.40(6) 1 calc R P B 2
H6AC H 0.4572 -0.1061 0.6737 0.106 Uiso 0.40(6) 1 calc R P B 2
C7A C 0.652(3) -0.042(3) 0.6501(17) 0.073(7) Uani 0.40(6) 1 d . P B 2
H7AA H 0.6028 -0.0175 0.6262 0.109 Uiso 0.40(6) 1 calc R P B 2
H7AB H 0.6518 -0.1071 0.6262 0.109 Uiso 0.40(6) 1 calc R P B 2
H7AC H 0.7240 0.0104 0.6609 0.109 Uiso 0.40(6) 1 calc R P B 2
C5A C 0.693(4) -0.098(5) 0.746(3) 0.061(8) Uani 0.40(6) 1 d . P B 2
H5AA H 0.7651 -0.0473 0.7576 0.091 Uiso 0.40(6) 1 calc R P B 2
H5AB H 0.6915 -0.1643 0.7229 0.091 Uiso 0.40(6) 1 calc R P B 2
H5AC H 0.6692 -0.1084 0.7827 0.091 Uiso 0.40(6) 1 calc R P B 2
C4A C 0.619(3) -0.059(4) 0.708(2) 0.061(6) Uani 0.40(6) 1 d . P B 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'
Ho Ho -0.2175 4.6783 '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 Ho1 Ho1 60.99(3) . 2_767
O61 Ho1 Ho1 88.67(9) . 2_767
O61 Ho1 P63 28.78(10) . .
O61 Ho1 C43 142.92(17) . .
O72 Ho1 Ho1 79.19(11) . 2_767
O72 Ho1 P63 83.56(11) . .
O72 Ho1 O61 80.25(14) . .
O72 Ho1 O62 76.29(14) . 2_767
O72 Ho1 O62 85.69(14) . .
O72 Ho1 O41 119.98(15) . .
O72 Ho1 O42 75.99(15) . .
O72 Ho1 O31 119.22(17) . .
O72 Ho1 C43 98.18(16) . .
O72 Ho1 O1S 150.37(15) . .
O62 Ho1 Ho1 33.78(9) . 2_767
O62 Ho1 Ho1 36.38(10) 2_767 2_767
O62 Ho1 P63 96.92(10) 2_767 .
O62 Ho1 P63 28.10(9) . .
O62 Ho1 O61 56.81(13) . .
O62 Ho1 O61 123.01(13) 2_767 .
O62 Ho1 O62 70.17(15) 2_767 .
O62 Ho1 O41 82.80(14) 2_767 .
O62 Ho1 O42 99.76(16) 2_767 .
O62 Ho1 C43 160.23(18) . .
O62 Ho1 C43 91.81(17) 2_767 .
O62 Ho1 O1S 79.53(14) 2_767 .
O41 Ho1 Ho1 112.89(10) . 2_767
O41 Ho1 P63 155.26(10) . .
O41 Ho1 O61 151.96(14) . .
O41 Ho1 O62 137.25(13) . .
O41 Ho1 C43 26.84(17) . .
O42 Ho1 Ho1 134.12(12) . 2_767
O42 Ho1 P63 149.58(12) . .
O42 Ho1 O61 123.58(15) . .
O42 Ho1 O62 160.90(15) . .
O42 Ho1 O41 53.05(15) . .
O42 Ho1 C43 26.21(17) . .
O31 Ho1 Ho1 148.99(13) . 2_767
O31 Ho1 P63 94.56(12) . .
O31 Ho1 O61 71.87(15) . .
O31 Ho1 O62 117.97(15) . .
O31 Ho1 O62 161.74(16) . 2_767
O31 Ho1 O41 80.84(16) . .
O31 Ho1 O42 76.65(18) . .
O31 Ho1 C43 77.08(18) . .
O31 Ho1 O1S 87.96(17) . .
C43 Ho1 Ho1 127.74(14) . 2_767
C43 Ho1 P63 171.26(14) . .
O1S Ho1 Ho1 71.19(11) . 2_767
O1S Ho1 P63 82.62(11) . .
O1S Ho1 O61 99.21(13) . .
O1S Ho1 O62 70.06(14) . .
O1S Ho1 O41 72.97(15) . .
O1S Ho1 O42 125.33(15) . .
O1S Ho1 C43 99.44(17) . .
O60 Cr1 O11 87.19(18) . .
O60 Cr1 O2 168.29(19) . .
O60 Cr1 O3S 81.35(17) . .
O1 Cr1 O60 95.05(18) . .
O1 Cr1 O71 92.57(19) . .
O1 Cr1 O11 97.32(19) . .
O1 Cr1 O2 96.30(19) . .
O1 Cr1 O3S 175.10(18) . .
O71 Cr1 O60 95.15(18) . .
O71 Cr1 O11 169.61(19) . .
O71 Cr1 O2 87.22(19) . .
O71 Cr1 O3S 84.49(18) . .
O11 Cr1 O3S 85.86(19) . .
O2 Cr1 O11 88.52(19) . .
O2 Cr1 O3S 87.49(18) . .
O21 Cr2 O32 83.47(19) . .
O1 Cr2 O21 91.47(18) . .
O1 Cr2 O32 174.05(19) . .
O1 Cr2 O61 96.72(18) . .
O1 Cr2 O70 93.42(18) . .
O1 Cr2 O51 96.1(2) . .
O61 Cr2 O21 91.97(17) . .
O61 Cr2 O32 86.60(18) . .
O70 Cr2 O21 174.97(19) . .
O70 Cr2 O32 91.6(2) . .
O70 Cr2 O61 88.66(17) . .
O70 Cr2 O51 87.34(19) . .
O51 Cr2 O21 90.95(19) . .
O51 Cr2 O32 80.9(2) . .
O51 Cr2 O61 166.8(2) . .
O1 Cr3 O3 96.24(19) . .
O1 Cr3 O22 95.71(19) . .
O1 Cr3 O12 94.8(2) . .
O1 Cr3 O52 96.9(2) . .
O1 Cr3 N31S 175.0(8) . .
O1 Cr3 N31T 176.7(17) . .
O3 Cr3 N31S 86.8(11) . .
O3 Cr3 N31T 86.5(15) . .
O22 Cr3 O3 168.1(2) . .
O22 Cr3 O52 92.5(2) . .
O22 Cr3 N31S 81.3(11) . .
O22 Cr3 N31T 81.5(15) . .
O12 Cr3 O3 91.4(2) . .
O12 Cr3 O22 87.7(2) . .
O12 Cr3 O52 168.2(2) . .
O12 Cr3 N31S 81.1(10) . .
O12 Cr3 N31T 87.0(13) . .
O52 Cr3 O3 85.9(2) . .
O52 Cr3 N31S 87.3(10) . .
O52 Cr3 N31T 81.4(13) . .
O60 P63 Ho1 132.65(16) . .
O60 P63 O61 112.6(2) . .
O60 P63 O62 113.8(2) . .
O60 P63 C64 108.2(3) . .
O61 P63 Ho1 52.78(16) . .
O61 P63 C64 109.8(3) . .
O62 P63 Ho1 50.21(16) . .
O62 P63 O61 102.8(2) . .
O62 P63 C64 109.5(3) . .
C64 P63 Ho1 119.1(2) . .
O71 P73 O72 108.5(2) . .
O71 P73 O70 113.5(3) . .
O71 P73 C74 106.8(3) . .
O72 P73 C74 108.5(3) . .
O70 P73 O72 110.8(3) . .
O70 P73 C74 108.5(3) . .
C23 O21 Cr2 126.7(4) . .
P63 O60 Cr1 131.0(3) . .
Cr1 O1 Cr2 125.0(2) . .
Cr3 O1 Cr1 118.2(2) . .
Cr3 O1 Cr2 116.8(2) . .
P73 O71 Cr1 140.8(3) . .
C33 O32 Cr2 138.1(4) . .
C13 O11 Cr1 132.1(5) . .
Cr2 O61 Ho1 122.09(18) . .
P63 O61 Ho1 98.4(2) . .
P63 O61 Cr2 134.2(2) . .
P73 O72 Ho1 127.3(2) . .
Ho1 O62 Ho1 109.83(15) 2_767 .
P63 O62 Ho1 143.5(2) . 2_767
P63 O62 Ho1 101.7(2) . .
C3 O2 Cr1 130.1(4) . .
C4S O3S Cr1 126.6(4) . .
C43 O41 Ho1 92.6(4) . .
C3 O3 Cr3 134.1(5) . .
P73 O70 Cr2 124.9(3) . .
C43 O42 Ho1 95.9(4) . .
C53 O51 Cr2 134.8(5) . .
C23 O22 Cr3 132.6(4) . .
C33 O31 Ho1 141.3(4) . .
C13 O12 Cr3 131.1(4) . .
C53 O52 Cr3 124.8(5) . .
O2 C3 O3 125.2(6) . .
O2 C3 C4 117.9(11) . .
O2 C3 C4A 118.7(17) . .
O3 C3 C4 116.4(11) . .
O3 C3 C4A 115.8(17) . .
O21 C23 C24 118.7(6) . .
O22 C23 O21 125.6(6) . .
O22 C23 C24 115.7(6) . .
O11 C13 O12 125.3(6) . .
O11 C13 C14 118.4(8) . .
O11 C13 C14A 116.3(11) . .
O12 C13 C14 116.2(7) . .
O12 C13 C14A 118.2(10) . .
C66 C64 P63 109.8(4) . .
C66 C64 C67 109.0(5) . .
C67 C64 P63 109.2(4) . .
C65 C64 P63 109.9(4) . .
C65 C64 C66 109.6(6) . .
C65 C64 C67 109.3(5) . .
C77 C74 P73 109.0(5) . .
C77 C74 C75 110.4(7) . .
C76 C74 P73 111.1(5) . .
C76 C74 C77 108.6(6) . .
C76 C74 C75 110.2(7) . .
C75 C74 P73 107.6(5) . .
C23 C24 C27 111.9(6) . .
C23 C24 C26 108.6(6) . .
C23 C24 C25 106.3(7) . .
C27 C24 C26 109.4(7) . .
C25 C24 C27 109.8(7) . .
C25 C24 C26 110.7(8) . .
O32 C33 O31 125.7(6) . .
O32 C33 C34 117.6(6) . .
O31 C33 C34 116.8(6) . .
C43 C44 C47 109.2(8) . .
C43 C44 C45 110.2(8) . .
C43 C44 C46 108.4(8) . .
C47 C44 C45 111.4(10) . .
C47 C44 C46 108.0(10) . .
C45 C44 C46 109.5(10) . .
O51 C53 O52 125.5(7) . .
O51 C53 C54 111.5(10) . .
O51 C53 C54A 119.8(9) . .
O52 C53 C54 123.0(10) . .
O52 C53 C54A 114.7(9) . .
O41 C43 Ho1 60.6(3) . .
O41 C43 C44 122.0(7) . .
O41 C43 C44A 117.8(12) . .
O42 C43 Ho1 57.9(3) . .
O42 C43 O41 118.4(5) . .
O42 C43 C44 119.6(6) . .
O42 C43 C44A 123.7(11) . .
C44 C43 Ho1 177.2(6) . .
C44A C43 Ho1 177.9(12) . .
C4S C5S C6S 109.4(8) . .
C7S C5S C4S 115.0(9) . .
C7S C5S C6S 109.1(9) . .
C3 C4 C5 109(2) . .
C3 C4 C7 110.0(18) . .
C3 C4 C6 106.6(16) . .
C5 C4 C7 107(3) . .
C5 C4 C6 111(3) . .
C7 C4 C6 113(2) . .
O3S C4S C5S 113.3(6) . .
C33 C34 C37 111.0(6) . .
C35 C34 C37 109.2(7) . .
C35 C34 C33 106.8(6) . .
C35 C34 C36 110.6(8) . .
C36 C34 C37 110.8(8) . .
C36 C34 C33 108.4(6) . .
C13 C14 C17 111.5(16) . .
C16 C14 C13 106.2(14) . .
C16 C14 C17 107.5(17) . .
C15 C14 C13 109.8(16) . .
C15 C14 C16 112.5(18) . .
C15 C14 C17 109.4(17) . .
C55 C54 C53 114(3) . .
C55 C54 C56 112(2) . .
C55 C54 C57 112(2) . .
C56 C54 C53 102(3) . .
C56 C54 C57 112(2) . .
C57 C54 C53 105(3) . .
C32S N31S Cr3 124(3) . .
N31S C32S C33S 108(2) . .
N31S C32S C34S 114.6(17) . .
C34S C32S C33S 107.1(13) . .
C34T C8A C33T 109.2(17) . .
N31T C8A C33T 117(3) . .
N31T C8A C34T 117(3) . .
C8A N31T Cr3 121(3) . .
C13 C14A C16A 106(3) . .
C13 C14A C17A 103(3) . .
C13 C14A C15A 111(3) . .
C16A C14A C17A 117(3) . .
C15A C14A C16A 111(3) . .
C15A C14A C17A 109(3) . .
C53 C54A C56A 110(2) . .
C53 C54A C57A 105(2) . .
C53 C54A C55A 111(2) . .
C57A C54A C56A 125(3) . .
C55A C54A C56A 102(2) . .
C55A C54A C57A 103(3) . .
C42T C43T C45T 113.3(18) . .
C42T C43T C44T 115(2) . .
C44T C43T C45T 108.8(17) . .
O41T C42T C43T 115.1(18) . .
O21T C22T C23T 108.4(12) . .
C22T C23T C25T 106.6(13) . .
C24T C23T C22T 111.6(14) . .
C24T C23T C25T 110.6(14) . .
C1 C2 C9 112.8(13) . .
C1 C2 C10 112.8(14) . .
C9 C2 C10 110.1(13) . .
O4 C9 C2 109.6(12) . .
C43 C44A C45A 106.6(18) . .
C43 C44A C46A 108.4(19) . .
C43 C44A C47A 104.8(17) . .
C45A C44A C46A 108(3) . .
C45A C44A C47A 119(3) . .
C47A C44A C46A 110(2) . .
C6A C4A C3 104(3) . .
C7A C4A C3 106(3) . .
C7A C4A C6A 115(3) . .
C5A C4A C3 112(4) . .
C5A C4A C6A 109(4) . .
C5A C4A C7A 112(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 Ho1 3.9504(5) 2_767
Ho1 P63 3.1748(15) .
Ho1 O61 2.556(4) .
Ho1 O72 2.244(4) .
Ho1 O62 2.491(4) .
Ho1 O62 2.335(4) 2_767
Ho1 O41 2.472(4) .
Ho1 O42 2.415(5) .
Ho1 O31 2.247(4) .
Ho1 C43 2.836(6) .
Ho1 O1S 2.389(4) .
Cr1 O60 1.962(4) .
Cr1 O1 1.909(4) .
Cr1 O71 1.923(4) .
Cr1 O11 1.991(4) .
Cr1 O2 1.988(4) .
Cr1 O3S 2.106(4) .
Cr2 O21 1.991(4) .
Cr2 O1 1.950(4) .
Cr2 O32 2.019(5) .
Cr2 O61 1.990(4) .
Cr2 O70 1.973(4) .
Cr2 O51 1.980(5) .
Cr3 O1 1.901(4) .
Cr3 O3 1.981(5) .
Cr3 O22 1.971(5) .
Cr3 O12 1.964(5) .
Cr3 O52 1.978(6) .
Cr3 N31S 2.16(4) .
Cr3 N31T 2.03(5) .
P63 O60 1.515(4) .
P63 O61 1.545(4) .
P63 O62 1.527(4) .
P63 C64 1.830(6) .
P73 O71 1.526(4) .
P73 O72 1.532(5) .
P73 O70 1.530(5) .
P73 C74 1.812(6) .
O21 C23 1.271(8) .
O32 C33 1.246(8) .
O11 C13 1.256(8) .
O62 Ho1 2.335(4) 2_767
O2 C3 1.250(8) .
O3S C4S 1.442(7) .
O41 C43 1.282(7) .
O3 C3 1.265(8) .
O42 C43 1.259(8) .
O51 C53 1.258(9) .
O22 C23 1.266(8) .
O31 C33 1.265(8) .
C66 C64 1.533(9) .
O12 C13 1.265(9) .
O52 C53 1.259(10) .
C3 C4 1.49(3) .
C3 C4A 1.60(6) .
C67 C64 1.540(9) .
C65 C64 1.528(9) .
C23 C24 1.526(9) .
C13 C14 1.54(4) .
C13 C14A 1.51(6) .
C74 C77 1.542(11) .
C74 C76 1.530(10) .
C74 C75 1.545(11) .
C24 C27 1.535(10) .
C24 C26 1.548(12) .
C24 C25 1.533(13) .
C37 C34 1.535(12) .
C33 C34 1.527(9) .
C44 C43 1.524(11) .
C44 C47 1.541(12) .
C44 C45 1.544(12) .
C44 C46 1.546(12) .
C53 C54 1.58(6) .
C53 C54A 1.48(4) .
C43 C44A 1.54(2) .
C5S C4S 1.484(11) .
C5S C6S 1.542(12) .
C5S C7S 1.471(16) .
C4 C5 1.57(2) .
C4 C7 1.57(2) .
C4 C6 1.57(2) .
C34 C35 1.519(13) .
C34 C36 1.524(12) .
C16 C14 1.531(19) .
C14 C15 1.530(17) .
C14 C17 1.547(18) .
C54 C55 1.50(3) .
C54 C56 1.50(3) .
C54 C57 1.51(3) .
N31S C32S 1.436(18) .
C33S C32S 1.570(18) .
C34S C32S 1.511(16) .
C33T C8A 1.553(19) .
C8A C34T 1.524(19) .
C8A N31T 1.47(2) .
C14A C16A 1.62(3) .
C14A C17A 1.62(3) .
C14A C15A 1.60(3) .
C56A C54A 1.53(2) .
C54A C57A 1.53(2) .
C54A C55A 1.52(2) .
O41T C42T 1.412(18) .
C43T C42T 1.468(18) .
C43T C45T 1.532(18) .
C43T C44T 1.522(19) .
C22T O21T 1.450(15) .
C22T C23T 1.521(15) .
C23T C25T 1.531(16) .
C23T C24T 1.511(17) .
O4 C9 1.418(16) .
C2 C1 1.504(16) .
C2 C9 1.517(15) .
C2 C10 1.517(17) .
C45A C44A 1.54(2) .
C44A C46A 1.54(2) .
C44A C47A 1.54(2) .
C6A C4A 1.52(3) .
C7A C4A 1.52(3) .
C5A C4A 1.52(3) .
