#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:12:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180029 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/23/7032301.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_7032301
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
'C92 H184 Cr6 Gd2 O44 P4, 2(C4 H9 O), H2 O, 2(O)'
_chemical_formula_sum            'C100 H204 Cr6 Gd2 O50 P4'
_chemical_formula_weight         2957.00
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.817(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8020(7)
_cell_length_b                   27.527(2)
_cell_length_c                   19.718(2)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    150.03(18)
_cell_measurement_theta_max      26.1460
_cell_measurement_theta_min      3.4070
_cell_volume                     7452.8(10)
_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      150.03(18)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   14.00   64.00   1.0000   12.6200
omega____ theta____ kappa____ phi______ frames
    -       20.8673  -99.0000  150.0000 50

  2 omega  -12.00   93.00   1.0000   12.6200
omega____ theta____ kappa____ phi______ frames
    -       20.8673   77.0000   30.0000 105

  3 omega  -20.00   63.00   1.0000   12.6200
omega____ theta____ kappa____ phi______ frames
    -       20.8673  -99.0000  -90.0000 83

  4 omega  -84.00   31.00   1.0000   12.6200
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -19.0000   60.0000 115
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0051689000
_diffrn_orient_matrix_UB_12      -0.0107149000
_diffrn_orient_matrix_UB_13      0.0328286000
_diffrn_orient_matrix_UB_21      -0.0050220000
_diffrn_orient_matrix_UB_22      0.0232381000
_diffrn_orient_matrix_UB_23      0.0149413000
_diffrn_orient_matrix_UB_31      -0.0511337000
_diffrn_orient_matrix_UB_32      -0.0033482000
_diffrn_orient_matrix_UB_33      -0.0018730000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2100
_diffrn_reflns_av_unetI/netI     0.2458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27657
_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    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.292
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13614
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0777
_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)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.2048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6450
_reflns_number_total             13614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7031805
_cod_data_source_file            c4dt01264j2.cif
_cod_data_source_block           Cr6Gd2P4
_cod_original_cell_volume        7452.9(11)
_cod_database_code               7032301
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'Cr6 Gd2 O60 C100 H150 P4'
_chemical_oxdiff_usercomment     KH-50-3
_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 99.78
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C52-C48A
 1.54 with sigma of 0.02
 C15A-C16A
 1.54 with sigma of 0.02
 C16A-C17A
 1.54 with sigma of 0.02
 C15A-C17A
 2.5 with sigma of 0.02
 C16A-C19A
 1.54 with sigma of 0.02
 C15A-C19A
 2.5 with sigma of 0.02
 C17A-C19A
 2.5 with sigma of 0.02
 O6A-C3A
 1.54 with sigma of 0.02
 C3A-C2A
 1.54 with sigma of 0.02
 C2A-C1A
 1.54 with sigma of 0.02
 C4A-C2A
 1.54 with sigma of 0.02
 C3A-C1A
 2.5 with sigma of 0.02
 C4A-C3A
 2.5 with sigma of 0.02
 C4A-C1A
 2.5 with sigma of 0.02
 C2A-O6A
 2.5 with sigma of 0.02
 O24-C57
 3 with sigma of 0.02
 C56-C57
 1.54 with sigma of 0.02
 C57-C56
 1.54 with sigma of 0.02
 C57-C58
 2.5 with sigma of 0.02
 C56-C58
 1.54 with sigma of 0.02
 C55-O24
 1.45 with sigma of 0.02
 C57-C55
 2.5 with sigma of 0.02
 C55-C56
 1.54 with sigma of 0.02
 C55-C58
 2.5 with sigma of 0.02
 C16-C17
 1.54 with sigma of 0.02
 C15-C16
 1.54 with sigma of 0.02
 C15-C17
 2.5 with sigma of 0.02
 C19-C16
 1.54 with sigma of 0.02
 C15-C19
 2.5 with sigma of 0.02
 C2-O6
 2.4 with sigma of 0.02
 C2-C4
 1.54 with sigma of 0.02
 C1-C2
 1.54 with sigma of 0.02
 C2-C3
 1.54 with sigma of 0.02
 C3-C2
 1.54 with sigma of 0.02
 C1-C2
 1.54 with sigma of 0.02
 C2-C4
 1.54 with sigma of 0.02
 C4-C1
 2.5 with sigma of 0.02
 C1-C3
 2.5 with sigma of 0.02
 C3-C4
 2.5 with sigma of 0.02
 C38-C40
 1.54 with sigma of 0.02
 C38-C41
 1.54 with sigma of 0.02
 O7-C19
 3 with sigma of 0.02
 O7-C16
 2.4 with sigma of 0.02
 C15A-O7
 1.45 with sigma of 0.02
 C61-C60
 1.54 with sigma of 0.02
 C62-C61
 2.5 with sigma of 0.02
 C60-C62
 1.6 with sigma of 0.02
 C59-C61
 2.5 with sigma of 0.02
 C59-C60
 1.54 with sigma of 0.02
 C59-C60
 1.54 with sigma of 0.02
 C59-C62
 2.5 with sigma of 0.02
 C61-O23
 3 with sigma of 0.02
 O23-C60
 2.4 with sigma of 0.02
 O23-C59
 1.42 with sigma of 0.02
 C30-C36
 1.54 with sigma of 0.02
 C35-C30A
 1.54 with sigma of 0.02
 C6-C9
 1.54 with sigma of 0.02
 C50-C52 \\sim C52-C53 \\sim C50-C53
 with sigma of 0.02
 C48A-C50 \\sim C48A-C52 \\sim C48A-C53
 with sigma of 0.02
 C33-C31 \\sim C35-C33 \\sim C31-C35
 with sigma of 0.02
 C30A-C31 \\sim C30A-C33 \\sim C30A-C35
 with sigma of 0.02
 C16-C17 \\sim C16-C15 \\sim C16-C19
 with sigma of 0.02
 C48-C54 \\sim C48-C49 \\sim C48-C51
 with sigma of 0.02
 C51-C49 \\sim C54-C49 \\sim C54-C51
 with sigma of 0.02
 C2-C1 \\sim C2-C3 \\sim C2-C4
 with sigma of 0.02
 C11-C12 \\sim C11-C14 \\sim C11-C13
 with sigma of 0.02
 C13-C12 \\sim C12-C14 \\sim C14-C13
 with sigma of 0.02
 C8-C7 \\sim C9-C8 \\sim C7-C9
 with sigma of 0.02
 C46-C45 \\sim C44-C45 \\sim C44-C46
 with sigma of 0.02
 C43-C44 \\sim C43-C45 \\sim C43-C46
 with sigma of 0.02
 O6-C3 \\sim O6A-C3A
 with sigma of 0.02
 C30-C32 \\sim C30-C34 \\sim C30-C36
 with sigma of 0.02
 C6-C7 \\sim C6-C8 \\sim C6-C9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C15A \\sim C15 \\sim C16 \\sim C16A \\sim C19A \\sim C19 \\sim C17 \\sim C17A:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4A \\sim C1 \\sim C2 \\sim C1A \\sim C3 \\sim O6 \\sim O6A \\sim C4 \\sim C3A:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1B \\sim O1C: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(O6A) = Uanis(O6)
Uanis(O1C) = Uanis(O23)
Uanis(O1B) = Uanis(O24)
4. Rigid body (RIGU) restrains
 C4A, C2A, C1A, C3A, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C2, C1, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, O6, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C15, C16, C17, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C48, C54, C51, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C48A, C47, C50, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15A, C16A, C17A, C19A, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C59, C61, C62, O23, C55, O24, C56, C58, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, C32, C34, C36, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C30A, C33, C35, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O24, C55, C57, C58, C56, O1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1B, O23, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C30A)=1-FVAR(1)
 Sof(C30)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C48A)=1-FVAR(2)
 Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16A)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(3)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(3)
 Sof(O6A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(4)
 Sof(O6)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(4)
 Sof(O24)=Sof(C55)=Sof(HI)=Sof(HJ)=Sof(C56)=Sof(HK)=Sof(C57)=Sof(HL)=Sof(HM)=
 Sof(HN)=Sof(C58)=Sof(HO)=Sof(HP)=Sof(HQ)=Sof(O1C)=1-FVAR(5)
 Sof(O23)=Sof(C59)=Sof(H)=Sof(HA)=Sof(C60)=Sof(HB)=Sof(C61)=Sof(HC)=Sof(HD)=
 Sof(HE)=Sof(C62)=Sof(HF)=Sof(HG)=Sof(HH)=Sof(O1B)=FVAR(5)
 Fixed Sof: O1A(0.5) H1AD(0.5) H1AE(0.5)
6.a Free rotating group:
 O1A(H1AD,H1AE)
6.b Rotating group:
 O12(H12A,H12B)
6.c Ternary CH refined with riding coordinates:
 C2(H2), C16(H16), C60(HB), C56(HK), C16A(H16A), C2A(H2A)
6.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C15(H15A,H15B), C59(H,HA), C55(HI,HJ), C15A(H15C,H15D), C3A(H3AA,
 H3AB)
6.e Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C12(H12C,H12D,H12E), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C61(HC,HD,HE), C62(HF,HG,HH), C57(HL,HM,HN), C58(HO,HP,HQ), C19A(H19D,
 H19E,H19F), C17A(H17D,H17E,H17F), C1A(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC)
;
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.42878(3) 0.51101(2) 0.08176(3) 0.03048(17) Uani 1 1 d . . . .
Cr1 Cr 0.55536(9) 0.75537(7) 0.11185(10) 0.0417(5) Uani 1 1 d . . . .
Cr2 Cr 0.64462(9) 0.66157(6) 0.03887(9) 0.0339(5) Uani 1 1 d . . . .
Cr3 Cr 0.44908(9) 0.65087(6) 0.13174(9) 0.0307(4) Uani 1 1 d . . . .
P1 P 0.62221(15) 0.57814(11) 0.15159(15) 0.0343(7) Uani 1 1 d . . . .
P2 P 0.54050(15) 0.40000(10) 0.01630(14) 0.0278(7) Uani 1 1 d . . . .
O1 O 0.5491(3) 0.6884(2) 0.0932(3) 0.0334(18) Uani 1 1 d . . . .
O2 O 0.6981(4) 0.7596(3) 0.1251(4) 0.059(2) Uani 1 1 d . . . .
O3 O 0.7598(4) 0.6914(3) 0.0910(4) 0.047(2) Uani 1 1 d . . . .
O4 O 0.5527(5) 0.7746(3) 0.0155(4) 0.054(2) Uani 1 1 d . . . .
O5 O 0.6427(4) 0.7167(3) -0.0251(4) 0.044(2) Uani 1 1 d . . . .
O6 O 0.5635(18) 0.8335(10) 0.1206(13) 0.080(6) Uani 0.713(12) 1 d D P A 1
O7 O 0.7372(4) 0.6271(3) -0.0247(4) 0.0416(19) Uani 1 1 d D . . .
O8 O 0.3474(5) 0.4362(3) 0.1198(4) 0.050(2) Uani 1 1 d . . . .
O9 O 0.4414(5) 0.4769(3) 0.1950(4) 0.057(2) Uani 1 1 d . . . .
O10 O 0.5252(3) 0.4545(2) 0.0281(3) 0.0320(17) Uani 1 1 d . . . .
O11 O 0.4513(4) 0.3696(2) 0.0266(3) 0.0337(18) Uani 1 1 d . . . .
O12 O 0.3143(4) 0.4851(2) -0.0118(4) 0.0390(19) Uani 1 1 d . . . .
H12A H 0.2987 0.4545 -0.0072 0.058 Uiso 1 1 d GR . . .
H12B H 0.3400 0.4881 -0.0505 0.058 Uiso 1 1 d GR . . .
O13 O 0.5857(4) 0.5287(3) 0.1224(3) 0.0382(18) Uani 1 1 d . . . .
O14 O 0.5411(4) 0.6061(3) 0.1805(3) 0.0393(19) Uani 1 1 d . . . .
O15 O 0.6680(4) 0.6055(2) 0.0980(3) 0.0368(18) Uani 1 1 d . . . .
O16 O 0.3029(4) 0.5462(3) 0.1299(4) 0.042(2) Uani 1 1 d . . . .
O17 O 0.3370(4) 0.6197(3) 0.1733(4) 0.042(2) Uani 1 1 d . . . .
O18 O 0.4295(3) 0.6021(2) 0.0568(3) 0.0279(16) Uani 1 1 d . . . .
O19 O 0.4536(4) 0.6894(3) 0.2161(4) 0.050(2) Uani 1 1 d . . . .
O20 O 0.5612(5) 0.7496(3) 0.2105(4) 0.058(2) Uani 1 1 d . . . .
O21 O 0.3439(4) 0.6933(3) 0.0877(4) 0.041(2) Uani 1 1 d . . . .
O22 O 0.4156(4) 0.7665(3) 0.1033(4) 0.043(2) Uani 1 1 d . . . .
C1 C 0.5694(17) 0.9105(9) 0.2751(11) 0.167(11) Uani 0.713(12) 1 d D P A 1
H1A H 0.5307 0.9361 0.2532 0.250 Uiso 0.713(12) 1 calc R P A 1
H1B H 0.6231 0.9243 0.3034 0.250 Uiso 0.713(12) 1 calc R P A 1
H1C H 0.5302 0.8915 0.3026 0.250 Uiso 0.713(12) 1 calc R P A 1
C2 C 0.6082(13) 0.8781(8) 0.2210(9) 0.134(7) Uani 0.713(12) 1 d D P A 1
H2 H 0.6457 0.8513 0.2435 0.160 Uiso 0.713(12) 1 calc R P A 1
C3 C 0.5223(11) 0.8574(7) 0.1755(10) 0.104(6) Uani 0.713(12) 1 d D P A 1
H3A H 0.4862 0.8345 0.2006 0.125 Uiso 0.713(12) 1 calc R P A 1
H3B H 0.4786 0.8831 0.1583 0.125 Uiso 0.713(12) 1 calc R P A 1
C4 C 0.6739(13) 0.9077(8) 0.1799(11) 0.137(9) Uani 0.713(12) 1 d D P A 1
H4A H 0.6374 0.9339 0.1577 0.206 Uiso 0.713(12) 1 calc R P A 1
H4B H 0.6989 0.8873 0.1462 0.206 Uiso 0.713(12) 1 calc R P A 1
H4C H 0.7270 0.9206 0.2097 0.206 Uiso 0.713(12) 1 calc R P A 1
C5 C 0.7672(6) 0.7301(4) 0.1219(7) 0.050(3) Uani 1 1 d . . . .
C6 C 0.8666(7) 0.7471(4) 0.1530(6) 0.057(4) Uani 1 1 d D . . .
C7 C 0.9390(6) 0.7067(4) 0.1591(6) 0.073(5) Uani 1 1 d . . . .
H7A H 0.9164 0.6814 0.1869 0.110 Uiso 1 1 calc R . . .
H7B H 1.0004 0.7187 0.1797 0.110 Uiso 1 1 calc R . . .
H7C H 0.9470 0.6941 0.1146 0.110 Uiso 1 1 calc R . . .
C8 C 0.8566(8) 0.7682(5) 0.2216(7) 0.111(7) Uani 1 1 d . . . .
H8A H 0.8098 0.7941 0.2174 0.166 Uiso 1 1 calc R . . .
H8B H 0.9184 0.7806 0.2407 0.166 Uiso 1 1 calc R . . .
H8C H 0.8350 0.7435 0.2510 0.166 Uiso 1 1 calc R . . .
C9 C 0.8990(8) 0.7854(5) 0.1064(7) 0.112(7) Uani 1 1 d D . . .
H9A H 0.9049 0.7715 0.0623 0.169 Uiso 1 1 calc R . . .
H9B H 0.9610 0.7980 0.1248 0.169 Uiso 1 1 calc R . . .
H9C H 0.8521 0.8112 0.1021 0.169 Uiso 1 1 calc R . . .
C10 C 0.6015(7) 0.7571(4) -0.0300(6) 0.046(3) Uani 1 1 d . . . .
C11 C 0.6053(7) 0.7871(4) -0.0928(7) 0.065(4) Uani 1 1 d . . . .
C12 C 0.5097(9) 0.8115(5) -0.1139(9) 0.149(9) Uani 1 1 d . . . .
H12C H 0.4600 0.7874 -0.1231 0.223 Uiso 1 1 calc R . . .
H12D H 0.5151 0.8305 -0.1542 0.223 Uiso 1 1 calc R . . .
H12E H 0.4930 0.8324 -0.0778 0.223 Uiso 1 1 calc R . . .
C13 C 0.6821(10) 0.8248(5) -0.0744(8) 0.136(8) Uani 1 1 d . . . .
H13A H 0.6643 0.8438 -0.0368 0.204 Uiso 1 1 calc R . . .
H13B H 0.6878 0.8456 -0.1129 0.204 Uiso 1 1 calc R . . .
H13C H 0.7434 0.8090 -0.0618 0.204 Uiso 1 1 calc R . . .
C14 C 0.6335(9) 0.7578(5) -0.1532(7) 0.101(6) Uani 1 1 d . . . .
H14A H 0.6957 0.7428 -0.1415 0.152 Uiso 1 1 calc R . . .
H14B H 0.6371 0.7790 -0.1916 0.152 Uiso 1 1 calc R . . .
H14C H 0.5853 0.7332 -0.1647 0.152 Uiso 1 1 calc R . . .
C15 C 0.8302(8) 0.6442(6) -0.0434(13) 0.057(5) Uani 0.738(16) 1 d D P B 1
H15A H 0.8433 0.6763 -0.0246 0.068 Uiso 0.738(16) 1 calc R P B 1
H15B H 0.8278 0.6464 -0.0926 0.068 Uiso 0.738(16) 1 calc R P B 1
C16 C 0.9114(7) 0.6098(5) -0.0169(10) 0.072(5) Uani 0.738(16) 1 d D P B 1
H16 H 0.9082 0.6041 0.0319 0.087 Uiso 0.738(16) 1 calc R P B 1
C17 C 1.0091(8) 0.6343(7) -0.0278(12) 0.095(7) Uani 0.738(16) 1 d D P B 1
H17A H 1.0106 0.6416 -0.0753 0.143 Uiso 0.738(16) 1 calc R P B 1
H17B H 1.0617 0.6127 -0.0132 0.143 Uiso 0.738(16) 1 calc R P B 1
H17C H 1.0158 0.6638 -0.0017 0.143 Uiso 0.738(16) 1 calc R P B 1
C19 C 0.9041(10) 0.5616(5) -0.0544(11) 0.101(8) Uani 0.738(16) 1 d D P B 1
H19A H 0.8420 0.5470 -0.0496 0.151 Uiso 0.738(16) 1 calc R P B 1
H19B H 0.9551 0.5404 -0.0356 0.151 Uiso 0.738(16) 1 calc R P B 1
H19C H 0.9105 0.5669 -0.1019 0.151 Uiso 0.738(16) 1 calc R P B 1
C21 C 0.7159(6) 0.5669(4) 0.2211(6) 0.047(3) Uani 1 1 d . . . .
C22 C 0.7493(8) 0.6158(5) 0.2525(7) 0.080(5) Uani 1 1 d . . . .
H22A H 0.7755 0.6355 0.2185 0.120 Uiso 1 1 calc R . . .
H22B H 0.7986 0.6104 0.2897 0.120 Uiso 1 1 calc R . . .
H22C H 0.6949 0.6321 0.2689 0.120 Uiso 1 1 calc R . . .
C23 C 0.8000(7) 0.5405(5) 0.1932(7) 0.077(5) Uani 1 1 d . . . .
H23A H 0.7771 0.5105 0.1726 0.116 Uiso 1 1 calc R . . .
H23B H 0.8498 0.5339 0.2297 0.116 Uiso 1 1 calc R . . .
H23C H 0.8264 0.5605 0.1596 0.116 Uiso 1 1 calc R . . .
C24 C 0.6758(8) 0.5345(5) 0.2752(6) 0.073(4) Uani 1 1 d . . . .
H24A H 0.6213 0.5503 0.2925 0.110 Uiso 1 1 calc R . . .
H24B H 0.7258 0.5290 0.3119 0.110 Uiso 1 1 calc R . . .
H24C H 0.6552 0.5040 0.2550 0.110 Uiso 1 1 calc R . . .
C25 C 0.6403(5) 0.3782(4) 0.0778(5) 0.032(3) Uani 1 1 d . . . .
C26 C 0.6312(6) 0.4012(4) 0.1467(5) 0.041(3) Uani 1 1 d . . . .
H26A H 0.6354 0.4359 0.1430 0.061 Uiso 1 1 calc R . . .
H26B H 0.6828 0.3897 0.1790 0.061 Uiso 1 1 calc R . . .
H26C H 0.5695 0.3925 0.1619 0.061 Uiso 1 1 calc R . . .
C27 C 0.7371(5) 0.3917(4) 0.0522(6) 0.049(3) Uani 1 1 d . . . .
H27A H 0.7420 0.3767 0.0088 0.073 Uiso 1 1 calc R . . .
H27B H 0.7896 0.3807 0.0842 0.073 Uiso 1 1 calc R . . .
H27C H 0.7409 0.4264 0.0475 0.073 Uiso 1 1 calc R . . .
C28 C 0.6327(6) 0.3224(4) 0.0820(6) 0.047(3) Uani 1 1 d . . . .
H28A H 0.5702 0.3136 0.0955 0.070 Uiso 1 1 calc R . . .
H28B H 0.6829 0.3103 0.1150 0.070 Uiso 1 1 calc R . . .
H28C H 0.6404 0.3085 0.0382 0.070 Uiso 1 1 calc R . . .
C29 C 0.3844(7) 0.4414(5) 0.1811(6) 0.049(3) Uani 1 1 d . . . .
C30 C 0.3510(19) 0.4080(16) 0.234(2) 0.061(6) Uani 0.438(17) 1 d D P C 1
C31 C 0.4272(17) 0.4151(9) 0.2972(11) 0.094(8) Uani 0.562(17) 1 d . P C 2
H31A H 0.4926 0.4076 0.2882 0.141 Uiso 0.562(17) 1 calc R P C 2
H31B H 0.4094 0.3953 0.3340 0.141 Uiso 0.562(17) 1 calc R P C 2
H31C H 0.4233 0.4488 0.3093 0.141 Uiso 0.562(17) 1 calc R P C 2
C32 C 0.429(2) 0.3703(12) 0.2524(19) 0.080(9) Uani 0.438(17) 1 d . P C 1
H32A H 0.4371 0.3507 0.2131 0.120 Uiso 0.438(17) 1 calc R P C 1
H32B H 0.4106 0.3500 0.2885 0.120 Uiso 0.438(17) 1 calc R P C 1
H32C H 0.4896 0.3863 0.2670 0.120 Uiso 0.438(17) 1 calc R P C 1
C33 C 0.3724(14) 0.3539(8) 0.2100(12) 0.066(6) Uani 0.562(17) 1 d . P C 2
H33A H 0.3327 0.3489 0.1677 0.099 Uiso 0.562(17) 1 calc R P C 2
H33B H 0.3537 0.3314 0.2435 0.099 Uiso 0.562(17) 1 calc R P C 2
H33C H 0.4396 0.3489 0.2032 0.099 Uiso 0.562(17) 1 calc R P C 2
C34 C 0.2531(17) 0.3853(12) 0.2107(15) 0.065(8) Uani 0.438(17) 1 d . P C 1
H34A H 0.2048 0.4103 0.2032 0.098 Uiso 0.438(17) 1 calc R P C 1
H34B H 0.2347 0.3633 0.2449 0.098 Uiso 0.438(17) 1 calc R P C 1
H34C H 0.2579 0.3679 0.1690 0.098 Uiso 0.438(17) 1 calc R P C 1
C35 C 0.2540(14) 0.4126(9) 0.2487(14) 0.090(8) Uani 0.562(17) 1 d D P C 2
H35A H 0.2447 0.4457 0.2619 0.135 Uiso 0.562(17) 1 calc R P C 2
H35B H 0.2394 0.3913 0.2849 0.135 Uiso 0.562(17) 1 calc R P C 2
H35C H 0.2114 0.4054 0.2084 0.135 Uiso 0.562(17) 1 calc R P C 2
C36 C 0.333(2) 0.4369(11) 0.2978(15) 0.075(8) Uani 0.438(17) 1 d D P C 1
H36A H 0.3907 0.4545 0.3138 0.113 Uiso 0.438(17) 1 calc R P C 1
H36B H 0.3160 0.4150 0.3327 0.113 Uiso 0.438(17) 1 calc R P C 1
H36C H 0.2804 0.4593 0.2868 0.113 Uiso 0.438(17) 1 calc R P C 1
C37 C 0.5083(7) 0.7212(5) 0.2422(8) 0.061(4) Uani 1 1 d . . . .
C38 C 0.5093(8) 0.7293(5) 0.3179(7) 0.064(4) Uani 1 1 d D . . .
C39 C 0.5956(9) 0.7608(6) 0.3458(8) 0.119(7) Uani 1 1 d . . . .
H39A H 0.6552 0.7453 0.3367 0.179 Uiso 1 1 calc R . . .
H39B H 0.5947 0.7647 0.3941 0.179 Uiso 1 1 calc R . . .
H39C H 0.5910 0.7920 0.3241 0.179 Uiso 1 1 calc R . . .
C40 C 0.5060(14) 0.6813(6) 0.3550(9) 0.154(9) Uani 1 1 d D . . .
H40A H 0.4480 0.6640 0.3385 0.231 Uiso 1 1 calc R . . .
H40B H 0.5059 0.6872 0.4030 0.231 Uiso 1 1 calc R . . .
H40C H 0.5621 0.6623 0.3471 0.231 Uiso 1 1 calc R . . .
C41 C 0.4152(10) 0.7553(7) 0.3282(9) 0.160(10) Uani 1 1 d D . . .
H41A H 0.4134 0.7860 0.3050 0.239 Uiso 1 1 calc R . . .
H41B H 0.4116 0.7606 0.3760 0.239 Uiso 1 1 calc R . . .
H41C H 0.3609 0.7358 0.3101 0.239 Uiso 1 1 calc R . . .
C42 C 0.3430(7) 0.7390(4) 0.0863(6) 0.041(3) Uani 1 1 d . . . .
C43 C 0.2465(6) 0.7651(4) 0.0670(5) 0.045(3) Uani 1 1 d . . . .
C44 C 0.2609(7) 0.7981(4) 0.0072(7) 0.089(5) Uani 1 1 d . . . .
H44A H 0.3135 0.8202 0.0197 0.133 Uiso 1 1 calc R . . .
H44B H 0.2023 0.8162 -0.0052 0.133 Uiso 1 1 calc R . . .
H44C H 0.2761 0.7788 -0.0309 0.133 Uiso 1 1 calc R . . .
C45 C 0.1655(6) 0.7290(4) 0.0447(6) 0.057(4) Uani 1 1 d . . . .
H45A H 0.1822 0.7113 0.0055 0.085 Uiso 1 1 calc R . . .
H45B H 0.1056 0.7462 0.0332 0.085 Uiso 1 1 calc R . . .
H45C H 0.1577 0.7067 0.0812 0.085 Uiso 1 1 calc R . . .
C46 C 0.2207(7) 0.7948(5) 0.1267(7) 0.121(8) Uani 1 1 d . . . .
H46A H 0.2144 0.7738 0.1649 0.182 Uiso 1 1 calc R . . .
H46B H 0.1601 0.8113 0.1147 0.182 Uiso 1 1 calc R . . .
H46C H 0.2710 0.8182 0.1386 0.182 Uiso 1 1 calc R . . .
C47 C 0.2838(6) 0.5828(4) 0.1639(6) 0.038(3) Uani 1 1 d . . . .
C48 C 0.195(2) 0.5807(6) 0.2038(12) 0.047(5) Uani 0.535(14) 1 d . P D 1
C49 C 0.2288(14) 0.5706(8) 0.2797(11) 0.075(7) Uani 0.535(14) 1 d . P D 1
H49A H 0.2613 0.5397 0.2838 0.113 Uiso 0.535(14) 1 calc R P D 1
H49B H 0.1732 0.5700 0.3052 0.113 Uiso 0.535(14) 1 calc R P D 1
H49C H 0.2728 0.5957 0.2971 0.113 Uiso 0.535(14) 1 calc R P D 1
C50 C 0.1663(16) 0.5381(8) 0.2257(13) 0.063(7) Uani 0.465(14) 1 d . P D 2
H50A H 0.1552 0.5124 0.1928 0.095 Uiso 0.465(14) 1 calc R P D 2
H50B H 0.1114 0.5407 0.2517 0.095 Uiso 0.465(14) 1 calc R P D 2
H50C H 0.2238 0.5311 0.2557 0.095 Uiso 0.465(14) 1 calc R P D 2
C51 C 0.1240(13) 0.5400(8) 0.1767(13) 0.072(7) Uani 0.535(14) 1 d . P D 1
H51A H 0.1097 0.5434 0.1283 0.108 Uiso 0.535(14) 1 calc R P D 1
H51B H 0.0648 0.5427 0.1982 0.108 Uiso 0.535(14) 1 calc R P D 1
H51C H 0.1532 0.5089 0.1870 0.108 Uiso 0.535(14) 1 calc R P D 1
C52 C 0.1069(13) 0.5908(9) 0.1262(11) 0.061(7) Uani 0.465(14) 1 d D P D 2
H52A H 0.1186 0.6208 0.1035 0.091 Uiso 0.465(14) 1 calc R P D 2
H52B H 0.0420 0.5909 0.1397 0.091 Uiso 0.465(14) 1 calc R P D 2
H52C H 0.1140 0.5641 0.0958 0.091 Uiso 0.465(14) 1 calc R P D 2
C53 C 0.1760(18) 0.6287(8) 0.2358(13) 0.059(7) Uani 0.465(14) 1 d . P D 2
H53A H 0.2353 0.6305 0.2657 0.089 Uiso 0.465(14) 1 calc R P D 2
H53B H 0.1218 0.6253 0.2623 0.089 Uiso 0.465(14) 1 calc R P D 2
H53C H 0.1684 0.6579 0.2090 0.089 Uiso 0.465(14) 1 calc R P D 2
C54 C 0.1398(15) 0.6295(7) 0.1979(13) 0.066(7) Uani 0.535(14) 1 d . P D 1
H54A H 0.1796 0.6545 0.2203 0.099 Uiso 0.535(14) 1 calc R P D 1
H54B H 0.0804 0.6266 0.2191 0.099 Uiso 0.535(14) 1 calc R P D 1
H54C H 0.1248 0.6377 0.1507 0.099 Uiso 0.535(14) 1 calc R P D 1
O23 O 0.514(2) 0.5464(11) 0.4096(13) 0.239(12) Uani 0.566(10) 1 d D P E 1
C59 C 0.423(2) 0.5543(16) 0.4395(14) 0.210(17) Uani 0.566(10) 1 d D P E 1
H H 0.3840 0.5250 0.4368 0.252 Uiso 0.566(10) 1 calc R P E 1
HA H 0.3859 0.5802 0.4157 0.252 Uiso 0.566(10) 1 calc R P E 1
C60 C 0.452(2) 0.5684(11) 0.5136(13) 0.180(13) Uani 0.566(10) 1 d D P E 1
HB H 0.4984 0.5444 0.5339 0.216 Uiso 0.566(10) 1 calc R P E 1
C61 C 0.499(2) 0.6179(10) 0.5191(16) 0.187(15) Uani 0.566(10) 1 d D P E 1
HC H 0.4617 0.6403 0.4896 0.280 Uiso 0.566(10) 1 calc R P E 1
HD H 0.5639 0.6157 0.5059 0.280 Uiso 0.566(10) 1 calc R P E 1
HE H 0.5016 0.6292 0.5653 0.280 Uiso 0.566(10) 1 calc R P E 1
C62 C 0.360(2) 0.5670(12) 0.5533(14) 0.160(13) Uani 0.566(10) 1 d D P E 1
HF H 0.3379 0.5340 0.5562 0.240 Uiso 0.566(10) 1 calc R P E 1
HG H 0.3093 0.5863 0.5299 0.240 Uiso 0.566(10) 1 calc R P E 1
HH H 0.3761 0.5796 0.5984 0.240 Uiso 0.566(10) 1 calc R P E 1
O24 O -0.012(2) 0.4046(12) 0.472(2) 0.258(13) Uani 0.434(10) 1 d D P E 2
C55 C 0.078(2) 0.4190(18) 0.513(2) 0.219(18) Uani 0.434(10) 1 d D P E 2
HI H 0.1004 0.3924 0.5432 0.262 Uiso 0.434(10) 1 calc R P E 2
HJ H 0.0649 0.4465 0.5418 0.262 Uiso 0.434(10) 1 calc R P E 2
C56 C 0.161(3) 0.4332(14) 0.467(2) 0.225(16) Uani 0.434(10) 1 d D P E 2
HK H 0.1714 0.4084 0.4330 0.270 Uiso 0.434(10) 1 calc R P E 2
C57 C 0.129(2) 0.4826(17) 0.435(3) 0.25(3) Uani 0.434(10) 1 d D P E 2
HL H 0.0668 0.4789 0.4090 0.373 Uiso 0.434(10) 1 calc R P E 2
HM H 0.1761 0.4935 0.4061 0.373 Uiso 0.434(10) 1 calc R P E 2
HN H 0.1236 0.5060 0.4707 0.373 Uiso 0.434(10) 1 calc R P E 2
C58 C 0.2522(18) 0.4414(15) 0.518(2) 0.158(16) Uani 0.434(10) 1 d D P E 2
HO H 0.2423 0.4693 0.5457 0.236 Uiso 0.434(10) 1 calc R P E 2
HP H 0.3078 0.4467 0.4933 0.236 Uiso 0.434(10) 1 calc R P E 2
HQ H 0.2633 0.4133 0.5466 0.236 Uiso 0.434(10) 1 calc R P E 2
O1A O 0.4408(12) 0.5544(6) 0.2907(8) 0.054(4) Uani 0.5 1 d . P . .
H1AD H 0.4102 0.5779 0.3066 0.081 Uiso 0.5 1 d G P . .
H1AE H 0.4589 0.5624 0.2523 0.081 Uiso 0.5 1 d G P . .
C48A C 0.180(2) 0.5855(7) 0.1891(12) 0.049(6) Uani 0.465(14) 1 d D P D 2
C30A C 0.3587(14) 0.4053(13) 0.234(2) 0.069(6) Uani 0.562(17) 1 d D P C 2
C15A C 0.8396(15) 0.6389(14) -0.029(3) 0.053(8) Uani 0.262(16) 1 d D P B 2
H15C H 0.8649 0.6564 0.0117 0.063 Uiso 0.262(16) 1 calc R P B 2
H15D H 0.8453 0.6597 -0.0680 0.063 Uiso 0.262(16) 1 calc R P B 2
C16A C 0.900(2) 0.5927(14) -0.036(2) 0.060(9) Uani 0.262(16) 1 d D P B 2
H16A H 0.8639 0.5703 -0.0675 0.072 Uiso 0.262(16) 1 calc R P B 2
C19A C 0.919(3) 0.5685(17) 0.034(2) 0.087(13) Uani 0.262(16) 1 d D P B 2
H19D H 0.8820 0.5846 0.0663 0.131 Uiso 0.262(16) 1 calc R P B 2
H19E H 0.9874 0.5708 0.0500 0.131 Uiso 0.262(16) 1 calc R P B 2
H19F H 0.9007 0.5349 0.0310 0.131 Uiso 0.262(16) 1 calc R P B 2
C17A C 0.996(2) 0.6056(18) -0.063(2) 0.064(12) Uani 0.262(16) 1 d D P B 2
H17D H 0.9975 0.5927 -0.1078 0.097 Uiso 0.262(16) 1 calc R P B 2
H17E H 1.0491 0.5919 -0.0333 0.097 Uiso 0.262(16) 1 calc R P B 2
H17F H 1.0034 0.6403 -0.0639 0.097 Uiso 0.262(16) 1 calc R P B 2
O6A O 0.550(5) 0.825(3) 0.131(4) 0.080(6) Uani 0.287(12) 1 d D P A 2
C3A C 0.611(2) 0.8581(16) 0.175(3) 0.102(9) Uani 0.287(12) 1 d D P A 2
H3AA H 0.6478 0.8791 0.1474 0.122 Uiso 0.287(12) 1 calc R P A 2
H3AB H 0.6579 0.8393 0.2047 0.122 Uiso 0.287(12) 1 calc R P A 2
C2A C 0.550(3) 0.8894(15) 0.219(2) 0.147(13) Uani 0.287(12) 1 d D P A 2
H2A H 0.5912 0.9072 0.2541 0.176 Uiso 0.287(12) 1 calc R P A 2
C1A C 0.478(4) 0.855(2) 0.251(3) 0.155(18) Uani 0.287(12) 1 d D P A 2
H1AA H 0.4296 0.8436 0.2162 0.233 Uiso 0.287(12) 1 calc R P A 2
H1AB H 0.4476 0.8717 0.2855 0.233 Uiso 0.287(12) 1 calc R P A 2
H1AC H 0.5135 0.8272 0.2709 0.233 Uiso 0.287(12) 1 calc R P A 2
C4A C 0.485(4) 0.9241(19) 0.173(3) 0.20(2) Uani 0.287(12) 1 d D P A 2
H4AA H 0.5257 0.9473 0.1525 0.297 Uiso 0.287(12) 1 calc R P A 2
H4AB H 0.4416 0.9408 0.1995 0.297 Uiso 0.287(12) 1 calc R P A 2
H4AC H 0.4489 0.9058 0.1375 0.297 Uiso 0.287(12) 1 calc R P A 2
O1B O -0.118(2) 0.5632(12) 0.527(2) 0.258(13) Uani 0.566(10) 1 d . P E 1
O1C O 0.398(4) 0.571(2) 0.462(2) 0.239(12) Uani 0.434(10) 1 d . P E 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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P2 Gd1 Gd1 61.18(5) 3_665 3_665
O8 Gd1 Gd1 113.04(18) . 3_665
O8 Gd1 P2 155.6(2) . 3_665
O8 Gd1 O10 137.2(2) . 3_665
O8 Gd1 O18 151.33(19) . .
O8 Gd1 C29 26.4(3) . .
O9 Gd1 Gd1 133.92(18) . 3_665
O9 Gd1 P2 149.6(2) . 3_665
O9 Gd1 O8 52.6(3) . .
O9 Gd1 O10 161.26(19) . 3_665
O9 Gd1 O12 125.0(2) . .
O9 Gd1 O18 124.0(3) . .
O9 Gd1 C29 26.2(3) . .
O10 Gd1 Gd1 36.18(16) . 3_665
O10 Gd1 Gd1 33.89(14) 3_665 3_665
O10 Gd1 P2 96.83(17) . 3_665
O10 Gd1 P2 28.34(15) 3_665 3_665
O10 Gd1 O8 83.3(2) . .
O10 Gd1 O9 99.6(3) . .
O10 Gd1 O10 70.1(2) . 3_665
O10 Gd1 O12 79.5(2) . .
O10 Gd1 O18 123.1(2) . .
O10 Gd1 O18 57.0(2) 3_665 .
O10 Gd1 C29 160.0(3) 3_665 .
O10 Gd1 C29 92.0(3) . .
O12 Gd1 Gd1 71.02(15) . 3_665
O12 Gd1 P2 83.11(17) . 3_665
O12 Gd1 O8 72.9(3) . .
O12 Gd1 O10 69.8(2) . 3_665
O12 Gd1 O18 99.1(2) . .
O12 Gd1 C29 99.0(3) . .
O13 Gd1 Gd1 77.80(17) . 3_665
O13 Gd1 P2 82.45(18) . 3_665
O13 Gd1 O8 120.7(2) . .
O13 Gd1 O9 77.4(2) . .
O13 Gd1 O10 84.7(2) . 3_665
O13 Gd1 O10 75.0(2) . .
O13 Gd1 O12 148.8(2) . .
O13 Gd1 O18 80.6(2) . .
O13 Gd1 C29 99.5(3) . .
O16 Gd1 Gd1 149.31(19) . 3_665
O16 Gd1 P2 94.56(18) . 3_665
O16 Gd1 O8 80.8(2) . .
O16 Gd1 O9 76.5(3) . .
O16 Gd1 O10 118.0(2) . 3_665
O16 Gd1 O10 162.4(2) . .
O16 Gd1 O12 88.7(2) . .
O16 Gd1 O13 119.9(2) . .
O16 Gd1 O18 71.3(2) . .
O16 Gd1 C29 76.9(3) . .
O18 Gd1 Gd1 88.97(14) . 3_665
O18 Gd1 P2 28.69(15) . 3_665
O18 Gd1 C29 142.8(3) . .
C29 Gd1 Gd1 127.7(3) . 3_665
C29 Gd1 P2 171.1(2) . 3_665
O1 Cr1 O2 96.3(3) . .
O1 Cr1 O4 94.5(3) . .
O1 Cr1 O6 173.3(7) . .
O1 Cr1 O20 96.4(3) . .
O1 Cr1 O22 96.4(3) . .
O1 Cr1 O6A 175(2) . .
O2 Cr1 O4 91.9(3) . .
O2 Cr1 O6 83.5(7) . .
O4 Cr1 O6 78.8(7) . .
O20 Cr1 O2 86.1(3) . .
O20 Cr1 O4 169.0(3) . .
O20 Cr1 O6 90.3(7) . .
O20 Cr1 O6A 84(2) . .
O22 Cr1 O2 167.2(3) . .
O22 Cr1 O4 87.3(3) . .
O22 Cr1 O6 83.9(7) . .
O22 Cr1 O20 92.3(3) . .
O22 Cr1 O6A 79(2) . .
O6A Cr1 O2 88(2) . .
O6A Cr1 O4 86(2) . .
O1 Cr2 O3 96.4(3) . .
O1 Cr2 O5 95.5(3) . .
O1 Cr2 O7 173.8(2) . .
O1 Cr2 O11 94.6(2) . 3_665
O1 Cr2 O15 93.0(3) . .
O3 Cr2 O7 89.6(3) . .
O5 Cr2 O3 88.3(3) . .
O5 Cr2 O7 86.3(3) . .
O11 Cr2 O3 168.5(3) 3_665 .
O11 Cr2 O5 87.2(3) 3_665 .
O11 Cr2 O7 79.6(2) 3_665 .
O15 Cr2 O3 86.7(3) . .
O15 Cr2 O5 170.6(2) . .
O15 Cr2 O7 85.7(3) . .
O15 Cr2 O11 96.2(3) . 3_665
O1 Cr3 O14 94.3(3) . .
O1 Cr3 O17 173.0(3) . .
O1 Cr3 O18 96.7(3) . .
O1 Cr3 O19 94.6(3) . .
O1 Cr3 O21 91.9(3) . .
O14 Cr3 O17 91.1(3) . .
O14 Cr3 O18 88.4(3) . .
O14 Cr3 O19 87.8(3) . .
O14 Cr3 O21 173.7(3) . .
O18 Cr3 O17 87.8(3) . .
O18 Cr3 O21 91.9(3) . .
O19 Cr3 O17 81.2(3) . .
O19 Cr3 O18 168.3(3) . .
O19 Cr3 O21 90.7(3) . .
O21 Cr3 O17 82.6(3) . .
O13 P1 C21 108.2(5) . .
O14 P1 O13 111.2(3) . .
O14 P1 C21 107.4(5) . .
O15 P1 O13 109.1(4) . .
O15 P1 O14 113.2(4) . .
O15 P1 C21 107.5(4) . .
O10 P2 Gd1 50.8(3) . 3_665
O10 P2 O18 103.5(4) . 3_665
O10 P2 C25 108.9(4) . .
O11 P2 Gd1 131.8(3) . 3_665
O11 P2 O10 113.0(3) . .
O11 P2 O18 113.8(4) . 3_665
O11 P2 C25 107.2(4) . .
O18 P2 Gd1 52.8(2) 3_665 3_665
O18 P2 C25 110.5(4) 3_665 .
C25 P2 Gd1 121.0(3) . 3_665
Cr1 O1 Cr2 117.6(3) . .
Cr1 O1 Cr3 117.8(3) . .
Cr2 O1 Cr3 124.6(3) . .
C5 O2 Cr1 135.2(7) . .
C5 O3 Cr2 129.7(6) . .
C10 O4 Cr1 128.4(8) . .
C10 O5 Cr2 135.3(7) . .
C3 O6 Cr1 119.7(19) . .
C15 O7 Cr2 127.7(9) . .
C15A O7 Cr2 126(2) . .
C29 O8 Gd1 92.5(7) . .
C29 O9 Gd1 96.6(7) . .
Gd1 O10 Gd1 109.9(2) . 3_665
P2 O10 Gd1 100.9(3) . 3_665
P2 O10 Gd1 143.4(3) . .
P2 O11 Cr2 131.1(4) . 3_665
P1 O13 Gd1 125.6(4) . .
P1 O14 Cr3 127.1(4) . .
P1 O15 Cr2 140.5(4) . .
C47 O16 Gd1 140.9(6) . .
C47 O17 Cr3 138.3(7) . .
Cr3 O18 Gd1 121.4(3) . .
P2 O18 Gd1 98.5(3) 3_665 .
P2 O18 Cr3 133.6(4) 3_665 .
C37 O19 Cr3 134.5(8) . .
C37 O20 Cr1 124.9(8) . .
C42 O21 Cr3 126.9(7) . .
C42 O22 Cr1 132.6(6) . .
C3 C2 C1 108.9(13) . .
C4 C2 C1 109.3(13) . .
C4 C2 C3 111.0(13) . .
O6 C3 C2 105.8(14) . .
O2 C5 C6 116.1(10) . .
O3 C5 O2 124.1(10) . .
O3 C5 C6 119.6(9) . .
C7 C6 C5 112.0(9) . .
C7 C6 C8 109.9(9) . .
C7 C6 C9 109.5(8) . .
C8 C6 C5 108.9(9) . .
C8 C6 C9 110.1(9) . .
C9 C6 C5 106.4(10) . .
O4 C10 C11 116.3(11) . .
O5 C10 O4 123.6(11) . .
O5 C10 C11 120.1(11) . .
C10 C11 C12 111.9(10) . .
C10 C11 C13 105.3(11) . .
C10 C11 C14 113.0(11) . .
C12 C11 C14 107.9(10) . .
C13 C11 C12 109.7(10) . .
C13 C11 C14 109.0(9) . .
O7 C15 C16 110.6(11) . .
C15 C16 C17 107.7(11) . .
C19 C16 C15 111.5(13) . .
C19 C16 C17 109.3(14) . .
C22 C21 P1 108.6(8) . .
C22 C21 C24 110.2(11) . .
C23 C21 P1 108.6(8) . .
C23 C21 C22 110.9(9) . .
C23 C21 C24 108.4(11) . .
C24 C21 P1 110.1(7) . .
C26 C25 P2 109.3(6) . .
C26 C25 C27 110.6(8) . .
C26 C25 C28 110.7(9) . .
C27 C25 P2 109.0(7) . .
C27 C25 C28 109.1(8) . .
C28 C25 P2 108.0(6) . .
O8 C29 Gd1 61.0(6) . .
O8 C29 C30 118.3(14) . .
O8 C29 C30A 119.1(13) . .
O9 C29 Gd1 57.2(6) . .
O9 C29 O8 118.2(11) . .
O9 C29 C30 123.2(14) . .
O9 C29 C30A 122.7(12) . .
C30 C29 Gd1 173.6(11) . .
C30A C29 Gd1 178.5(10) . .
C29 C30 C32 109(3) . .
C29 C30 C34 111(3) . .
C29 C30 C36 110(3) . .
C32 C30 C34 112(3) . .
C32 C30 C36 110(3) . .
C34 C30 C36 105(3) . .
O19 C37 O20 125.9(14) . .
O19 C37 C38 117.5(12) . .
O20 C37 C38 116.5(12) . .
C37 C38 C39 111.6(11) . .
C37 C38 C40 110.5(12) . .
C37 C38 C41 106.3(11) . .
C40 C38 C39 112.4(12) . .
C40 C38 C41 106.3(14) . .
C41 C38 C39 109.4(12) . .
O21 C42 O22 125.7(9) . .
O21 C42 C43 118.9(9) . .
O22 C42 C43 115.3(9) . .
C42 C43 C45 111.0(8) . .
C44 C43 C42 107.2(8) . .
C44 C43 C45 108.3(8) . .
C46 C43 C42 109.3(9) . .
C46 C43 C44 110.1(9) . .
C46 C43 C45 110.8(7) . .
O16 C47 O17 125.2(9) . .
O16 C47 C48 118.1(10) . .
O16 C47 C48A 117.2(10) . .
O17 C47 C48 116.4(11) . .
O17 C47 C48A 117.1(11) . .
C47 C48 C49 109.3(16) . .
C47 C48 C51 111.5(17) . .
C47 C48 C54 110.3(18) . .
C49 C48 C51 108.7(16) . .
C54 C48 C49 109.1(16) . .
C54 C48 C51 108.0(15) . .
O23 C59 C60 106.2(16) . .
C59 C60 C62 109.5(16) . .
C61 C60 C59 111.3(17) . .
C61 C60 C62 110.8(16) . .
O24 C55 C56 112(3) . .
C57 C56 C55 104.8(16) . .
C58 C56 C55 104.7(18) . .
C58 C56 C57 108.6(18) . .
C50 C48A C47 105.8(19) . .
C50 C48A C52 111.6(16) . .
C52 C48A C47 107(2) . .
C53 C48A C47 109(2) . .
C53 C48A C50 112.2(18) . .
C53 C48A C52 111.0(16) . .
C29 C30A C35 110(2) . .
C31 C30A C29 106(2) . .
C31 C30A C33 110(2) . .
C31 C30A C35 111(2) . .
C33 C30A C29 110(2) . .
C33 C30A C35 110(2) . .
O7 C15A C16A 111(2) . .
C15A C16A C19A 109.1(19) . .
C17A C16A C15A 109.9(18) . .
C17A C16A C19A 109.7(18) . .
C3A O6A Cr1 134(6) . .
O6A C3A C2A 111.7(19) . .
C3A C2A C1A 107.1(17) . .
C3A C2A C4A 109.6(19) . .
C4A C2A C1A 105.4(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd1 3.9893(10) 3_665
Gd1 P2 3.176(3) 3_665
Gd1 O8 2.497(7) .
Gd1 O9 2.412(8) .
Gd1 O10 2.366(6) .
Gd1 O10 2.505(6) 3_665
Gd1 O12 2.413(6) .
Gd1 O13 2.285(5) .
Gd1 O16 2.279(6) .
Gd1 O18 2.557(6) .
Gd1 C29 2.851(12) .
Cr1 O1 1.881(6) .
Cr1 O2 1.964(6) .
Cr1 O4 1.968(9) .
Cr1 O6 2.16(3) .
Cr1 O20 1.946(9) .
Cr1 O22 1.944(6) .
Cr1 O6A 1.95(7) .
Cr2 O1 1.928(6) .
Cr2 O3 1.981(7) .
Cr2 O5 1.972(8) .
Cr2 O7 2.105(6) .
Cr2 O11 1.952(6) 3_665
Cr2 O15 1.941(7) .
Cr3 O1 1.939(6) .
Cr3 O14 1.952(7) .
Cr3 O17 2.014(6) .
Cr3 O18 1.993(7) .
Cr3 O19 1.970(7) .
Cr3 O21 1.993(7) .
P1 O13 1.541(7) .
P1 O14 1.516(7) .
P1 O15 1.490(7) .
P1 C21 1.814(10) .
P2 Gd1 3.176(3) 3_665
P2 O10 1.535(7) .
P2 O11 1.520(6) .
P2 O18 1.542(7) 3_665
P2 C25 1.841(9) .
O2 C5 1.259(11) .
O3 C5 1.228(12) .
O4 C10 1.270(13) .
O5 C10 1.249(12) .
O6 C3 1.43(2) .
O7 C15 1.449(14) .
O7 C15A 1.461(19) .
O8 C29 1.271(13) .
O9 C29 1.267(13) .
O10 Gd1 2.505(6) 3_665
O11 Cr2 1.952(6) 3_665
O16 C47 1.252(12) .
O17 C47 1.256(11) .
O18 P2 1.542(7) 3_665
O19 C37 1.233(13) .
O20 C37 1.276(14) .
O21 C42 1.256(12) .
O22 C42 1.274(11) .
C1 C2 1.528(11) .
C2 C3 1.524(10) .
C2 C4 1.514(11) .
C5 C6 1.519(13) .
C6 C7 1.492(11) .
C6 C8 1.492(12) .
C6 C9 1.497(10) .
C10 C11 1.494(16) .
C11 C12 1.502(12) .
C11 C13 1.501(12) .
C11 C14 1.521(12) .
C15 C16 1.518(12) .
C16 C17 1.542(11) .
C16 C19 1.518(12) .
C21 C22 1.531(15) .
C21 C23 1.520(14) .
C21 C24 1.536(15) .
C25 C26 1.516(13) .
C25 C27 1.522(11) .
C25 C28 1.543(13) .
C29 C30 1.50(6) .
C29 C30A 1.51(5) .
C30 C32 1.51(2) .
C30 C34 1.52(2) .
C30 C36 1.521(17) .
C31 C30A 1.50(2) .
C33 C30A 1.51(2) .
C35 C30A 1.514(16) .
C37 C38 1.508(17) .
C38 C39 1.528(15) .
C38 C40 1.513(14) .
C38 C41 1.514(13) .
C42 C43 1.528(12) .
C43 C44 1.519(12) .
C43 C45 1.528(10) .
C43 C46 1.504(11) .
C47 C48 1.52(3) .
C47 C48A 1.57(4) .
C48 C49 1.55(2) .
C48 C51 1.55(2) .
C48 C54 1.55(2) .
C50 C48A 1.51(2) .
C52 C48A 1.524(15) .
C53 C48A 1.51(2) .
O23 C59 1.454(19) .
C59 C60 1.525(14) .
C60 C61 1.513(19) .
C60 C62 1.553(17) .
O24 C55 1.47(2) .
C55 C56 1.58(2) .
C56 C57 1.547(14) .
C56 C58 1.54(2) .
C15A C16A 1.53(2) .
C16A C19A 1.54(2) .
C16A C17A 1.522(19) .
O6A C3A 1.477(17) .
C3A C2A 1.533(19) .
C2A C1A 1.56(2) .
C2A C4A 1.54(2) .
