#------------------------------------------------------------------------------
#$Date: 2015-06-12 02:38:52 +0300 (Fri, 12 Jun 2015) $
#$Revision: 139090 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/32/4343291.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_4343291
loop_
_publ_author_name
'Moreno Pineda, Eufemio'
'Heesing, Christian'
'Tuna, Floriana'
'Zheng, Yan-Zhen'
'McInnes, Eric J. L.'
'Schnack, Jürgen'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Copper Lanthanide Phosphonate Cages: Highly Symmetric {Cu3Ln9P6} and
 {Cu6Ln6P6} Clusters with C3v and D3h Symmetry.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              150610150327001
_journal_paper_doi               10.1021/acs.inorgchem.5b00649
_journal_year                    2015
_chemical_formula_moiety         'C99 H189 Cu3 Ho9 O55 P6, C8 H12 Cu1 N4'
_chemical_formula_sum            'C107 H201 Cu4 Ho9 N4 O55 P6'
_chemical_formula_weight         4348.05
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.6225(9)
_cell_length_b                   20.6225(9)
_cell_length_c                   32.8600(19)
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      28.2500
_cell_measurement_theta_min      3.8600
_cell_volume                     12102.7(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -27.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360    0.0000 -150.0000 105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0176199000
_diffrn_orient_matrix_UB_12      -0.0023067000
_diffrn_orient_matrix_UB_13      0.0180463000
_diffrn_orient_matrix_UB_21      0.0294416000
_diffrn_orient_matrix_UB_22      0.0372877000
_diffrn_orient_matrix_UB_23      -0.0030382000
_diffrn_orient_matrix_UB_31      -0.0199305000
_diffrn_orient_matrix_UB_32      0.0135005000
_diffrn_orient_matrix_UB_33      0.0114745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7496
_diffrn_reflns_point_group_measured_fraction_full 0.575
_diffrn_reflns_point_group_measured_fraction_max 0.571
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.359
_diffrn_reflns_theta_min         3.263
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       cube
_exptl_crystal_F_000             6360
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.582
_refine_diff_density_min         -2.379
_refine_diff_density_rms         0.291
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         6291
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0617
_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)+(0.0660P)²+183.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.155
_reflns_friedel_fraction_full    0.159
_reflns_friedel_fraction_max     0.153
_reflns_number_gt                5611
_reflns_number_total             6291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00649_si_009.cif
_cod_data_source_block           Cu3Ho9P6
_cod_original_cell_volume        12102.7(12)
_cod_database_code               4343291
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         Cu3Ho9P6O32C100H100
_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 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24A-C22 = C22-C23A
 1.52 with sigma of 0.02
 C23A-C22 = C22-C25A
 1.52 with sigma of 0.02
 C25A-C22 = C22-C24A
 1.52 with sigma of 0.02
 C24A-C23A
 2.483 with sigma of 0.04
 C23A-C25A
 2.483 with sigma of 0.04
 C25A-C24A
 2.483 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O5P) \\sim Ueq, Uanis(O4P) \\sim Ueq, Uanis(O6P) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1OH) \\sim Ueq, Uanis(O2OH) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6P) = Uanis(C8P) = Uanis(C7P)
Uanis(C1) = Uanis(C11) = Uanis(C6)
Uanis(O6) = Uanis(O5)
Uanis(C5) = Uanis(C4) = Uanis(C3)
Uanis(C25) = Uanis(C24) = Uanis(C23)
Uanis(C24) = Uanis(C24A)
Uanis(C23) = Uanis(C23A)
Uanis(C25) = Uanis(C25A)
Uanis(C24) = Uanis(C24A) = Uanis(C23A) = Uanis(C23) = Uanis(C25A) = Uanis(C25)
4. Rigid body (RIGU) restrains
 C22, C23, C24, C25, C25A, C24A, C23A, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: H2NA(0.33333) H2NB(0.33333) H2NC(0.33333)
6.a Idealised Me refined as rotating group:
 C2P(H2PA,H2PB,H2PC), C3(H3A,H3B,H3C), C3P(H3PA,H3PB,H3PC), C4(H4A,H4B,H4C),
 C4P(H4PA,H4PB,H4PC), C5(H5A,H5B,H5C), C6P(H6PA,H6PB,H6PC), C7P(H7PA,H7PB,H7PC),
  C8(H8A,H8B,H8C), C8P(H8PA,H8PB,H8PC), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C),
 C23A(H23D,H23E,H23F), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C25(H25A,H25B,
 H25C), C25A(H25D,H25E,H25F), C2N(H2NA,H2NB,H2NC), C4N(H4NA,H4NB,H4NC)
;
_olex2_date_sample_data_collection 2014-01-25
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho -0.66619(5) -0.07706(5) -0.03090(3) 0.0155(2) Uani 1 1 d . . . . .
Ho2 Ho -0.58230(5) -0.21121(5) -0.03199(3) 0.0136(2) Uani 1 1 d . . . . .
Ho3 Ho -0.37996(5) -0.11723(5) -0.05425(3) 0.0161(2) Uani 1 1 d . . . . .
Cu1 Cu -0.48181(14) -0.02364(14) -0.01256(9) 0.0210(6) Uani 1 1 d . . . . .
P1 P -0.7221(3) -0.2066(3) -0.09429(17) 0.0170(11) Uani 1 1 d . . . . .
P2 P -0.4879(3) -0.2469(3) 0.02485(16) 0.0155(11) Uani 1 1 d . . . . .
O1 O -0.3022(8) -0.1341(8) -0.0129(4) 0.020(3) Uani 1 1 d . . . . .
O1OH O -0.5776(7) -0.1105(7) 0.0005(4) 0.017(3) Uani 1 1 d . U . . .
O1P O -0.7626(7) -0.1658(8) -0.0778(5) 0.020(3) Uani 1 1 d . . . . .
O2 O -0.7627(8) -0.0544(8) -0.0176(6) 0.029(4) Uani 1 1 d . . . . .
O2OH O -0.4783(8) -0.0906(8) -0.0536(4) 0.019(3) Uani 1 1 d . U . . .
O2P O -0.7715(8) -0.2911(8) -0.0869(4) 0.022(3) Uani 1 1 d . . . . .
O3 O -0.6055(8) 0.0124(8) 0.0166(5) 0.021(3) Uani 1 1 d . . . . .
O3OH O -0.6667 -0.3333 -0.0562(8) 0.020(5) Uani 1 3 d S T P . .
O3P O -0.6465(9) -0.1727(9) -0.0702(5) 0.027(4) Uani 1 1 d . . . . .
O4 O -0.4915(8) 0.0316(9) 0.0333(5) 0.028(4) Uani 1 1 d . . . . .
O4P O -0.4622(8) -0.1760(7) -0.0011(4) 0.018(3) Uani 1 1 d . U . . .
O5 O -0.6321(8) 0.0282(8) -0.0759(5) 0.022(2) Uani 1 1 d . . . . .
O5P O -0.4354(7) -0.2785(7) 0.0208(4) 0.014(3) Uani 1 1 d . U . . .
O6 O -0.5472(8) -0.0034(8) -0.0631(4) 0.022(2) Uani 1 1 d . . . . .
O6P O -0.5683(7) -0.3016(7) 0.0100(4) 0.013(3) Uani 1 1 d . U . . .
O7 O -0.3801(8) 0.0593(8) -0.0186(6) 0.030(4) Uani 1 1 d . . . . .
O8 O -0.3175(9) -0.0039(9) -0.0238(6) 0.037(4) Uani 1 1 d . . . . .
O9 O -0.3720(9) -0.0616(10) -0.1178(5) 0.036(4) Uani 1 1 d . . . . .
O10 O -0.2772(9) -0.0741(10) -0.1001(5) 0.039(5) Uani 1 1 d . . . . .
C1 C -0.8309(12) -0.0988(11) -0.0080(7) 0.021(3) Uani 1 1 d . U . . .
C1P C -0.7019(12) -0.1858(12) -0.1491(8) 0.025(5) Uani 1 1 d . . . . .
C2 C -0.8729(13) -0.0633(14) 0.0134(8) 0.033(6) Uani 1 1 d . . . . .
C2P C -0.7760(16) -0.2163(15) -0.1717(8) 0.040(6) Uani 1 1 d . . . . .
H2PA H -0.8059 -0.2692 -0.1671 0.059 Uiso 1 1 calc GR . . . .
H2PB H -0.7666 -0.2070 -0.2003 0.059 Uiso 1 1 calc GR . . . .
H2PC H -0.8022 -0.1919 -0.1619 0.059 Uiso 1 1 calc GR . . . .
C3 C -0.9398(17) -0.0827(18) -0.0136(11) 0.064(6) Uani 1 1 d . . . . .
H3A H -0.9298 -0.0399 -0.0297 0.096 Uiso 1 1 calc GR . . . .
H3B H -0.9831 -0.0968 0.0031 0.096 Uiso 1 1 calc GR . . . .
H3C H -0.9488 -0.1236 -0.0311 0.096 Uiso 1 1 calc GR . . . .
C3P C -0.6586(14) -0.2246(12) -0.1624(7) 0.033(6) Uani 1 1 d . . . . .
H3PA H -0.6160 -0.2091 -0.1450 0.049 Uiso 1 1 calc GR . . . .
H3PB H -0.6421 -0.2111 -0.1900 0.049 Uiso 1 1 calc GR . . . .
H3PC H -0.6906 -0.2779 -0.1605 0.049 Uiso 1 1 calc GR . . . .
C4 C -0.9055(17) -0.1047(18) 0.0526(11) 0.064(6) Uani 1 1 d . . . . .
H4A H -0.9493 -0.1519 0.0468 0.096 Uiso 1 1 calc GR . . . .
H4B H -0.9188 -0.0755 0.0698 0.096 Uiso 1 1 calc GR . . . .
H4C H -0.8691 -0.1131 0.0662 0.096 Uiso 1 1 calc GR . . . .
C4P C -0.6506(15) -0.0967(13) -0.1533(9) 0.040(6) Uani 1 1 d . . . . .
H4PA H -0.6777 -0.0732 -0.1435 0.061 Uiso 1 1 calc GR . . . .
H4PB H -0.6377 -0.0837 -0.1814 0.061 Uiso 1 1 calc GR . . . .
H4PC H -0.6058 -0.0798 -0.1376 0.061 Uiso 1 1 calc GR . . . .
C5 C -0.8252(17) 0.0202(17) 0.0207(12) 0.064(6) Uani 1 1 d . . . . .
H5A H -0.7862 0.0296 0.0397 0.096 Uiso 1 1 calc GR . . . .
H5B H -0.8558 0.0390 0.0315 0.096 Uiso 1 1 calc GR . . . .
H5C H -0.8034 0.0449 -0.0046 0.096 Uiso 1 1 calc GR . . . .
C5P C -0.4835(13) -0.2170(12) 0.0782(7) 0.023(5) Uani 1 1 d . . . . .
C6 C -0.5522(12) 0.0330(11) 0.0407(7) 0.021(3) Uani 1 1 d . U . . .
C6P C -0.5154(12) -0.1660(13) 0.0816(7) 0.025(3) Uani 1 1 d . . . . .
H6PA H -0.4835 -0.1201 0.0675 0.038 Uiso 1 1 calc GR . . . .
H6PB H -0.5186 -0.1556 0.1097 0.038 Uiso 1 1 calc GR . . . .
H6PC H -0.5645 -0.1898 0.0697 0.038 Uiso 1 1 calc GR . . . .
C7 C -0.5562(13) 0.0648(13) 0.0829(7) 0.026(5) Uani 1 1 d . . . . .
C7P C -0.4013(12) -0.1752(13) 0.0912(7) 0.025(3) Uani 1 1 d . . . . .
H7PA H -0.3807 -0.2077 0.0884 0.038 Uiso 1 1 calc GR . . . .
H7PB H -0.3976 -0.1598 0.1191 0.038 Uiso 1 1 calc GR . . . .
H7PC H -0.3739 -0.1320 0.0742 0.038 Uiso 1 1 calc GR . . . .
C8 C -0.565(2) 0.003(2) 0.1131(9) 0.057(9) Uani 1 1 d . . . . .
H8A H -0.6075 -0.0438 0.1055 0.086 Uiso 1 1 calc GR . . . .
H8B H -0.5718 0.0162 0.1401 0.086 Uiso 1 1 calc GR . . . .
H8C H -0.5206 -0.0012 0.1122 0.086 Uiso 1 1 calc GR . . . .
C8P C -0.5307(12) -0.2887(12) 0.1046(7) 0.025(3) Uani 1 1 d . . . . .
H8PA H -0.5825 -0.3114 0.0971 0.038 Uiso 1 1 calc GR . . . .
H8PB H -0.5251 -0.2752 0.1328 0.038 Uiso 1 1 calc GR . . . .
H8PC H -0.5135 -0.3236 0.1000 0.038 Uiso 1 1 calc GR . . . .
C9 C -0.4826(15) 0.1398(16) 0.0905(8) 0.046(7) Uani 1 1 d . . . . .
H9A H -0.4406 0.1321 0.0875 0.069 Uiso 1 1 calc GR . . . .
H9B H -0.4830 0.1571 0.1176 0.069 Uiso 1 1 calc GR . . . .
H9C H -0.4787 0.1764 0.0711 0.069 Uiso 1 1 calc GR . . . .
C10 C -0.6249(15) 0.0733(14) 0.0856(8) 0.036(6) Uani 1 1 d . . . . .
H10A H -0.6218 0.1083 0.0653 0.054 Uiso 1 1 calc GR . . . .
H10B H -0.6274 0.0915 0.1121 0.054 Uiso 1 1 calc GR . . . .
H10C H -0.6690 0.0257 0.0810 0.054 Uiso 1 1 calc GR . . . .
C11 C -0.5646(12) 0.0422(11) -0.0769(7) 0.021(3) Uani 1 1 d . U . . .
C12 C -0.5034(12) 0.1157(11) -0.0958(7) 0.022(5) Uani 1 1 d . . . . .
C13 C -0.4459(14) 0.1025(15) -0.1167(8) 0.039(7) Uani 1 1 d . . . . .
H13A H -0.4168 0.0945 -0.0967 0.058 Uiso 1 1 calc GR . . . .
H13B H -0.4135 0.1455 -0.1329 0.058 Uiso 1 1 calc GR . . . .
H13C H -0.4707 0.0593 -0.1340 0.058 Uiso 1 1 calc GR . . . .
C14 C -0.4673(16) 0.1693(13) -0.0597(9) 0.042(7) Uani 1 1 d . . . . .
H14A H -0.5040 0.1777 -0.0466 0.064 Uiso 1 1 calc GR . . . .
H14B H -0.4268 0.2160 -0.0694 0.064 Uiso 1 1 calc GR . . . .
H14C H -0.4483 0.1475 -0.0406 0.064 Uiso 1 1 calc GR . . . .
C15 C -0.5365(15) 0.1493(17) -0.1251(9) 0.050(8) Uani 1 1 d . . . . .
H15A H -0.5643 0.1136 -0.1461 0.075 Uiso 1 1 calc GR . . . .
H15B H -0.4967 0.1939 -0.1372 0.075 Uiso 1 1 calc GR . . . .
H15C H -0.5691 0.1616 -0.1104 0.075 Uiso 1 1 calc GR . . . .
C16 C -0.3230(11) 0.0535(13) -0.0161(7) 0.024(5) Uani 1 1 d . . . . .
C17 C -0.2473(13) 0.1255(12) -0.0016(8) 0.032(6) Uani 1 1 d . . . . .
C18 C -0.1948(14) 0.1472(15) -0.0372(10) 0.050(8) Uani 1 1 d . . . . .
H18A H -0.1839 0.1080 -0.0428 0.075 Uiso 1 1 calc GR . . . .
H18B H -0.1492 0.1926 -0.0310 0.075 Uiso 1 1 calc GR . . . .
H18C H -0.2178 0.1550 -0.0607 0.075 Uiso 1 1 calc GR . . . .
C19 C -0.2213(16) 0.0999(15) 0.0352(11) 0.055(9) Uani 1 1 d . . . . .
H19A H -0.2565 0.0876 0.0570 0.083 Uiso 1 1 calc GR . . . .
H19B H -0.1730 0.1393 0.0437 0.083 Uiso 1 1 calc GR . . . .
H19C H -0.2179 0.0565 0.0281 0.083 Uiso 1 1 calc GR . . . .
C20 C -0.2644(18) 0.1871(15) 0.0098(11) 0.056(8) Uani 1 1 d . U . . .
H20A H -0.3038 0.1836 -0.0072 0.084 Uiso 1 1 calc GR . . . .
H20B H -0.2203 0.2351 0.0061 0.084 Uiso 1 1 calc GR . . . .
H20C H -0.2798 0.1814 0.0378 0.084 Uiso 1 1 calc GR . . . .
C21 C -0.3055(14) -0.0472(14) -0.1243(8) 0.035(5) Uani 1 1 d . U . . .
C22 C -0.2604(13) -0.0004(14) -0.1604(8) 0.048(5) Uani 1 1 d D U . . .
C23 C -0.318(4) -0.001(4) -0.192(2) 0.049(5) Uani 0.46(5) 1 d . U . A 1
H23A H -0.3622 -0.0494 -0.1922 0.074 Uiso 0.46(5) 1 calc GR . . A 1
H23B H -0.2955 0.0086 -0.2190 0.074 Uiso 0.46(5) 1 calc GR . . A 1
H23C H -0.3297 0.0366 -0.1855 0.074 Uiso 0.46(5) 1 calc GR . . A 1
C23A C -0.294(3) 0.039(3) -0.1834(16) 0.049(5) Uani 0.54(5) 1 d D U . A 2
H23D H -0.3468 0.0049 -0.1875 0.074 Uiso 0.54(5) 1 calc GR . . A 2
H23E H -0.2699 0.0556 -0.2092 0.074 Uiso 0.54(5) 1 calc GR . . A 2
H23F H -0.2879 0.0813 -0.1679 0.074 Uiso 0.54(5) 1 calc GR . . A 2
C24 C -0.225(4) -0.040(4) -0.185(2) 0.049(5) Uani 0.46(5) 1 d . U . A 1
H24A H -0.1905 -0.0454 -0.1678 0.074 Uiso 0.46(5) 1 calc GR . . A 1
H24B H -0.1994 -0.0100 -0.2081 0.074 Uiso 0.46(5) 1 calc GR . . A 1
H24C H -0.2641 -0.0882 -0.1935 0.074 Uiso 0.46(5) 1 calc GR . . A 1
C24A C -0.256(3) -0.057(2) -0.1884(16) 0.049(5) Uani 0.54(5) 1 d D U . A 2
H24D H -0.2135 -0.0617 -0.1810 0.074 Uiso 0.54(5) 1 calc GR . . A 2
H24E H -0.2503 -0.0396 -0.2160 0.074 Uiso 0.54(5) 1 calc GR . . A 2
H24F H -0.3008 -0.1044 -0.1859 0.074 Uiso 0.54(5) 1 calc GR . . A 2
C25 C -0.196(4) 0.076(4) -0.148(2) 0.049(5) Uani 0.46(5) 1 d . U . A 1
H25A H -0.2148 0.1037 -0.1341 0.074 Uiso 0.46(5) 1 calc GR . . A 1
H25B H -0.1679 0.1024 -0.1713 0.074 Uiso 0.46(5) 1 calc GR . . A 1
H25C H -0.1631 0.0685 -0.1295 0.074 Uiso 0.46(5) 1 calc GR . . A 1
C25A C -0.183(2) 0.053(3) -0.1436(16) 0.049(5) Uani 0.54(5) 1 d D U . A 2
H25D H -0.1869 0.0825 -0.1223 0.074 Uiso 0.54(5) 1 calc GR . . A 2
H25E H -0.1518 0.0849 -0.1650 0.074 Uiso 0.54(5) 1 calc GR . . A 2
H25F H -0.1615 0.0245 -0.1328 0.074 Uiso 0.54(5) 1 calc GR . . A 2
Cu2 Cu 0.0000 0.0000 -0.15250(19) 0.0376(13) Uani 1 3 d S T P . .
N1 N 0.0000 0.0000 -0.2156(14) 0.037(10) Uani 1 3 d S T P . .
N2 N 0.0915(13) -0.0062(13) -0.1335(6) 0.038(5) Uani 1 1 d . . . . .
C1N C 0.0000 0.0000 -0.2487(13) 0.026(9) Uani 1 3 d S T P . .
C2N C 0.0000 0.0000 -0.2923(16) 0.062(15) Uani 1 3 d S T P . .
H2NA H 0.0089 0.0477 -0.3020 0.093 Uiso 0.3333 1 calc GR . . B -1
H2NB H -0.0477 -0.0387 -0.3020 0.093 Uiso 0.3333 1 calc GR . . B -1
H2NC H 0.0387 -0.0089 -0.3020 0.093 Uiso 0.3333 1 calc GR . . B -1
C3N C 0.1409(15) -0.0104(14) -0.1223(7) 0.033(6) Uani 1 1 d . . . . .
C4N C 0.2040(14) -0.0167(14) -0.1103(10) 0.045(7) Uani 1 1 d . . . . .
H4NA H 0.2453 0.0129 -0.1281 0.067 Uiso 1 1 calc GR . . . .
H4NB H 0.1915 -0.0682 -0.1118 0.067 Uiso 1 1 calc GR . . . .
H4NC H 0.2176 0.0009 -0.0828 0.067 Uiso 1 1 calc GR . . . .
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'
Cu Cu 0.3201 1.2651 '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'
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'
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
Cu1 Ho1 Ho2 54.69(4) . .
P1 Ho1 Ho2 59.67(10) . .
P1 Ho1 Cu1 105.50(11) . .
O1OH Ho1 Ho2 33.1(3) . .
O1OH Ho1 Cu1 33.5(3) . .
O1OH Ho1 P1 92.8(3) . .
O1OH Ho1 O3P 64.7(5) . .
O1OH Ho1 C11 98.0(6) . .
O1P Ho1 Ho2 87.0(3) . .
O1P Ho1 Cu1 134.5(3) . .
O1P Ho1 P1 29.3(3) . .
O1P Ho1 O1OH 119.3(4) . .
O1P Ho1 O3P 59.3(5) . .
O1P Ho1 C11 107.0(6) . .
O2 Ho1 Ho2 151.0(4) . .
O2 Ho1 Cu1 146.2(4) . .
O2 Ho1 P1 108.3(4) . .
O2 Ho1 O1OH 144.0(6) . .
O2 Ho1 O1P 79.1(5) . .
O2 Ho1 O3P 137.7(5) . .
O2 Ho1 O5 80.0(5) . .
O2 Ho1 O6 132.2(5) . .
O2 Ho1 C11 105.8(6) . .
O3 Ho1 Ho2 108.8(3) . .
O3 Ho1 Cu1 62.9(3) . .
O3 Ho1 P1 168.0(3) . .
O3 Ho1 O1OH 75.8(5) . .
O3 Ho1 O1P 162.5(5) . .
O3 Ho1 O2 83.4(5) . .
O3 Ho1 O3P 138.0(5) . .
O3 Ho1 O5 84.1(5) . .
O3 Ho1 O6 79.3(5) . .
O3 Ho1 C11 77.7(6) . .
O3P Ho1 Ho2 32.4(3) . .
O3P Ho1 Cu1 76.1(3) . .
O3P Ho1 P1 30.0(4) . .
O3P Ho1 C11 93.9(6) . .
O5 Ho1 Ho2 126.4(3) . .
O5 Ho1 Cu1 92.4(3) . .
O5 Ho1 P1 100.2(4) . .
O5 Ho1 O1OH 125.5(4) . .
O5 Ho1 O1P 92.8(5) . .
O5 Ho1 O3P 107.2(5) . .
O5 Ho1 C11 27.6(6) . .
O5P Ho1 Ho2 74.4(3) 2_455 .
O5P Ho1 Cu1 100.2(3) 2_455 .
O5P Ho1 P1 92.5(3) 2_455 .
O5P Ho1 O1OH 69.8(4) 2_455 .
O5P Ho1 O1P 90.2(5) 2_455 .
O5P Ho1 O2 80.2(5) 2_455 .
O5P Ho1 O3 86.9(5) 2_455 .
O5P Ho1 O3P 92.0(5) 2_455 .
O5P Ho1 O5 159.1(5) 2_455 .
O5P Ho1 O6 141.8(5) 2_455 .
O5P Ho1 C11 162.5(6) 2_455 .
O6 Ho1 Ho2 76.7(3) . .
O6 Ho1 Cu1 41.9(3) . .
O6 Ho1 P1 94.1(4) . .
O6 Ho1 O1OH 72.3(5) . .
O6 Ho1 O1P 112.7(5) . .
O6 Ho1 O3P 76.0(5) . .
O6 Ho1 O5 54.2(5) . .
O6 Ho1 C11 26.9(5) . .
C11 Ho1 Ho2 102.6(4) . .
C11 Ho1 Cu1 65.4(5) . .
C11 Ho1 P1 100.9(5) . .
Ho3 Ho2 Ho2 157.14(3) . 2_455
Cu1 Ho2 Ho2 138.75(5) . 2_455
Cu1 Ho2 Ho3 63.61(5) . .
P2 Ho2 Ho2 111.01(10) . 2_455
P2 Ho2 Ho3 63.68(10) . .
P2 Ho2 Cu1 93.45(11) . .
O1OH Ho2 Ho2 107.6(3) . 2_455
O1OH Ho2 Ho3 95.3(3) . .
O1OH Ho2 Cu1 32.9(3) . .
O1OH Ho2 P2 101.0(4) . .
O1OH Ho2 O2OH 66.1(5) . .
O1OH Ho2 O2P 135.9(5) . 3_445
O1OH Ho2 O3OH 142.6(4) . .
O1OH Ho2 O4P 87.7(5) . .
O1OH Ho2 O6P 75.7(4) . 2_455
O1OH Ho2 O6P 117.3(5) . .
O2OH Ho2 Ho2 154.2(3) . 2_455
O2OH Ho2 Ho3 38.8(3) . .
O2OH Ho2 Cu1 34.2(3) . .
O2OH Ho2 P2 94.8(3) . .
O2OH Ho2 O6P 141.5(5) . 2_455
O2OH Ho2 O6P 124.2(4) . .
O2P Ho2 Ho2 109.0(4) 3_445 2_455
O2P Ho2 Ho3 50.5(4) 3_445 .
O2P Ho2 Cu1 104.3(4) 3_445 .
O2P Ho2 P2 88.1(4) 3_445 .
O2P Ho2 O2OH 70.2(5) 3_445 .
O2P Ho2 O3OH 75.4(6) 3_445 .
O2P Ho2 O4P 79.0(5) 3_445 .
O2P Ho2 O6P 146.3(5) 3_445 2_455
O2P Ho2 O6P 92.0(5) 3_445 .
O3OH Ho2 Ho2 35.3(3) . 2_455
O3OH Ho2 Ho3 121.8(3) . .
O3OH Ho2 Cu1 166.9(4) . .
O3OH Ho2 P2 99.7(4) . .
O3OH Ho2 O2OH 142.1(7) . .
O3OH Ho2 O4P 123.7(4) . .
O3OH Ho2 O6P 70.9(5) . 2_455
O3OH Ho2 O6P 71.6(5) . .
O3P Ho2 Ho2 73.0(4) . 2_455
O3P Ho2 Ho3 114.6(4) . .
O3P Ho2 Cu1 80.5(4) . .
O3P Ho2 P2 173.6(4) . .
O3P Ho2 O1OH 72.9(5) . .
O3P Ho2 O2OH 81.3(5) . .
O3P Ho2 O2P 95.2(5) . 3_445
O3P Ho2 O3OH 86.4(5) . .
O3P Ho2 O4P 145.5(5) . .
O3P Ho2 O6P 82.6(5) . 2_455
O3P Ho2 O6P 154.4(5) . .
O4P Ho2 Ho2 141.1(3) . 2_455
O4P Ho2 Ho3 37.8(3) . .
O4P Ho2 Cu1 68.4(3) . .
O4P Ho2 P2 30.1(3) . .
O4P Ho2 O2OH 64.7(5) . .
O4P Ho2 O6P 120.5(5) . 2_455
O4P Ho2 O6P 60.1(4) . .
O6P Ho2 Ho2 81.3(3) . 2_455
O6P Ho2 Ho2 38.1(3) 2_455 2_455
O6P Ho2 Ho3 88.8(3) . .
O6P Ho2 Ho3 157.8(3) 2_455 .
O6P Ho2 Cu1 121.4(3) . .
O6P Ho2 Cu1 108.4(3) 2_455 .
O6P Ho2 P2 97.6(3) 2_455 .
O6P Ho2 P2 30.3(3) . .
O6P Ho2 O6P 77.9(6) . 2_455
P1 Ho3 Ho2 62.45(10) 3_445 .
O1 Ho3 Ho2 120.2(4) . .
O1 Ho3 P1 104.6(4) . 3_445
O1 Ho3 O1P 80.0(5) . 3_445
O1 Ho3 O2OH 142.5(5) . .
O1 Ho3 O2P 127.8(4) . 3_445
O1 Ho3 O4P 81.7(5) . .
O1 Ho3 O8 79.1(6) . .
O1 Ho3 O9 136.8(5) . .
O1 Ho3 O10 82.6(5) . .
O1 Ho3 C21 109.4(6) . .
O1P Ho3 Ho2 86.1(3) 3_445 .
O1P Ho3 P1 27.8(3) 3_445 3_445
O1P Ho3 O2P 56.5(4) 3_445 3_445
O1P Ho3 C21 92.4(7) 3_445 .
O2OH Ho3 Ho2 40.6(3) . .
O2OH Ho3 P1 91.8(3) . 3_445
O2OH Ho3 O1P 119.5(5) . 3_445
O2OH Ho3 O2P 63.2(4) . 3_445
O2OH Ho3 O10 128.9(5) . .
O2OH Ho3 C21 101.9(6) . .
O2P Ho3 Ho2 39.5(3) 3_445 .
O2P Ho3 P1 28.7(3) 3_445 3_445
O4P Ho3 Ho2 40.0(3) . .
O4P Ho3 P1 80.2(4) . 3_445
O4P Ho3 O1P 89.3(5) . 3_445
O4P Ho3 O2OH 67.9(5) . .
O4P Ho3 O2P 71.4(4) . 3_445
O4P Ho3 O9 141.5(5) . .
O4P Ho3 O10 163.2(5) . .
O4P Ho3 C21 168.9(6) . .
O8 Ho3 Ho2 111.4(4) . .
O8 Ho3 P1 173.8(4) . 3_445
O8 Ho3 O1P 157.6(5) . 3_445
O8 Ho3 O2OH 82.3(5) . .
O8 Ho3 O2P 145.5(5) . 3_445
O8 Ho3 O4P 95.5(6) . .
O8 Ho3 O9 91.4(7) . .
O8 Ho3 O10 87.4(7) . .
O8 Ho3 C21 87.0(8) . .
O9 Ho3 Ho2 102.6(4) . .
O9 Ho3 P1 89.3(5) . 3_445
O9 Ho3 O1P 98.4(6) . 3_445
O9 Ho3 O2OH 75.6(5) . .
O9 Ho3 O2P 81.6(5) . 3_445
O9 Ho3 O10 54.7(6) . .
O9 Ho3 C21 27.5(6) . .
O10 Ho3 Ho2 152.0(4) . .
O10 Ho3 P1 98.0(5) . 3_445
O10 Ho3 O1P 82.1(6) . 3_445
O10 Ho3 O2P 114.5(5) . 3_445
O10 Ho3 C21 27.4(6) . .
C21 Ho3 Ho2 129.2(5) . .
C21 Ho3 P1 96.3(6) . 3_445
C21 Ho3 O2P 100.5(6) . 3_445
Ho2 Cu1 Ho1 69.93(5) . .
O1OH Cu1 Ho1 44.8(4) . .
O1OH Cu1 Ho2 40.0(4) . .
O1OH Cu1 O2OH 83.2(6) . .
O1OH Cu1 O4 90.8(6) . .
O1OH Cu1 O6 84.8(6) . .
O1OH Cu1 O7 171.3(7) . .
O2OH Cu1 Ho1 94.5(4) . .
O2OH Cu1 Ho2 44.6(4) . .
O2OH Cu1 O4 172.4(7) . .
O2OH Cu1 O6 82.0(6) . .
O4 Cu1 Ho1 84.4(4) . .
O4 Cu1 Ho2 128.5(5) . .
O4 Cu1 O6 102.1(6) . .
O6 Cu1 Ho1 43.9(3) . .
O6 Cu1 Ho2 89.5(4) . .
O7 Cu1 Ho1 142.9(5) . .
O7 Cu1 Ho2 139.0(4) . .
O7 Cu1 O2OH 98.4(6) . .
O7 Cu1 O4 86.9(6) . .
O7 Cu1 O6 103.8(6) . .
Ho1 P1 Ho3 84.70(14) . 2_455
O1P P1 Ho1 51.0(5) . .
O1P P1 Ho3 46.4(5) . 2_455
O1P P1 O3P 105.6(8) . .
O1P P1 C1P 109.5(9) . .
O2P P1 Ho1 128.2(6) . .
O2P P1 Ho3 62.9(6) . 2_455
O2P P1 O1P 109.2(9) . .
O2P P1 O3P 112.0(8) . .
O2P P1 C1P 111.2(9) . .
O3P P1 Ho1 54.7(6) . .
O3P P1 Ho3 125.1(7) . 2_455
O3P P1 C1P 109.2(10) . .
C1P P1 Ho1 120.5(7) . .
C1P P1 Ho3 123.9(7) . 2_455
O4P P2 Ho2 52.3(5) . .
O4P P2 O6P 104.7(8) . .
O4P P2 C5P 105.8(9) . .
O5P P2 Ho2 136.7(6) . .
O5P P2 O4P 112.2(8) . .
O5P P2 O6P 113.2(8) . .
O5P P2 C5P 107.4(9) . .
O6P P2 Ho2 53.2(5) . .
O6P P2 C5P 113.5(9) . .
C5P P2 Ho2 115.7(7) . .
C1 O1 Ho3 144.9(14) 3_445 .
Ho2 O1OH Ho1 110.7(6) . .
Cu1 O1OH Ho1 101.7(6) . .
Cu1 O1OH Ho2 107.2(6) . .
Ho3 O1P Ho1 122.1(6) 2_455 .
P1 O1P Ho1 99.7(7) . .
P1 O1P Ho3 105.8(7) . 2_455
C1 O2 Ho1 131.0(12) . .
Ho3 O2OH Ho2 100.7(5) . .
Cu1 O2OH Ho2 101.2(6) . .
Cu1 O2OH Ho3 120.7(7) . .
Ho2 O2P Ho3 90.0(5) 2_455 2_455
P1 O2P Ho2 134.4(8) . 2_455
P1 O2P Ho3 88.4(7) . 2_455
C6 O3 Ho1 138.8(13) . .
Ho2 O3OH Ho2 109.3(6) . 3_445
Ho2 O3OH Ho2 109.3(6) 2_455 .
Ho2 O3OH Ho2 109.3(6) 2_455 3_445
Ho2 O3P Ho1 109.9(6) . .
P1 O3P Ho1 95.3(7) . .
P1 O3P Ho2 139.3(9) . .
C6 O4 Cu1 122.7(14) . .
Ho3 O4P Ho2 102.2(5) . .
P2 O4P Ho2 97.6(7) . .
P2 O4P Ho3 136.9(8) . .
C11 O5 Ho1 90.6(12) . .
P2 O5P Ho1 132.3(8) . 3_445
Cu1 O6 Ho1 94.2(5) . .
C11 O6 Ho1 92.8(12) . .
C11 O6 Cu1 144.3(15) . .
Ho2 O6P Ho2 103.0(5) . 3_445
P2 O6P Ho2 96.5(6) . .
P2 O6P Ho2 135.7(7) . 3_445
C16 O7 Cu1 124.5(15) . .
C16 O8 Ho3 141.4(15) . .
C21 O9 Ho3 93.9(15) . .
C21 O10 Ho3 92.4(15) . .
O1 C1 O2 126.1(19) 2_455 .
O1 C1 C2 117.3(18) 2_455 .
O2 C1 C2 116.6(18) . .
C2P C1P P1 108.3(16) . .
C2P C1P C3P 112(2) . .
C2P C1P C4P 112.4(19) . .
C3P C1P P1 106.2(16) . .
C3P C1P C4P 110.6(19) . .
C4P C1P P1 107.0(17) . .
C3 C2 C1 105(2) . .
C3 C2 C5 112(2) . .
C4 C2 C1 108(2) . .
C4 C2 C3 105(2) . .
C4 C2 C5 111(3) . .
C5 C2 C1 114.1(19) . .
C6P C5P P2 109.8(15) . .
C6P C5P C7P 109.6(17) . .
C6P C5P C8P 109.8(19) . .
C7P C5P P2 108.0(16) . .
C7P C5P C8P 111.6(18) . .
C8P C5P P2 107.9(14) . .
O3 C6 O4 125(2) . .
O3 C6 C7 119.2(18) . .
O4 C6 C7 115.7(19) . .
C8 C7 C6 103.4(18) . .
C8 C7 C9 112(2) . .
C9 C7 C6 109(2) . .
C10 C7 C6 110.5(19) . .
C10 C7 C8 109(2) . .
C10 C7 C9 112(2) . .
O5 C11 Ho1 61.7(10) . .
O5 C11 C12 119.8(18) . .
O6 C11 Ho1 60.3(11) . .
O6 C11 O5 121.0(19) . .
O6 C11 C12 119.2(18) . .
C12 C11 Ho1 170.6(16) . .
C13 C12 C11 109.8(17) . .
C13 C12 C14 110(2) . .
C13 C12 C15 111(2) . .
C14 C12 C11 105.0(19) . .
C15 C12 C11 111.7(18) . .
C15 C12 C14 109(2) . .
O7 C16 O8 127(2) . .
O7 C16 C17 118(2) . .
O8 C16 C17 115.2(18) . .
C18 C17 C16 105(2) . .
C18 C17 C19 113(2) . .
C18 C17 C20 112(2) . .
C19 C17 C16 105.4(19) . .
C19 C17 C20 111(2) . .
C20 C17 C16 109(2) . .
O9 C21 Ho3 58.6(12) . .
O9 C21 C22 122(2) . .
O10 C21 Ho3 60.1(13) . .
O10 C21 O9 118(2) . .
O10 C21 C22 120(2) . .
C22 C21 Ho3 174(2) . .
C21 C22 C23 107(3) . .
C21 C22 C24 112(3) . .
C21 C22 C24A 104(3) . .
C21 C22 C25 113(3) . .
C23A C22 C21 115(3) . .
C23A C22 C24A 109(2) . .
C23A C22 C25A 113(2) . .
C24 C22 C23 101(4) . .
C25 C22 C23 117(4) . .
C25 C22 C24 106(4) . .
C25A C22 C21 105(3) . .
C25A C22 C24A 109(2) . .
N2 Cu2 N1 107.7(6) 3 .
N2 Cu2 N1 107.7(6) . .
N2 Cu2 N1 107.7(6) 2 .
N2 Cu2 N2 111.2(6) 2 3
N2 Cu2 N2 111.2(6) 2 .
N2 Cu2 N2 111.2(6) 3 .
C1N N1 Cu2 180.0 . .
C3N N2 Cu2 178(2) . .
N1 C1N C2N 180.0 . .
N2 C3N C4N 177(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 Ho2 3.9286(12) .
Ho1 Cu1 3.442(3) .
Ho1 P1 3.119(6) .
Ho1 O1OH 2.479(14) .
Ho1 O1P 2.458(14) .
Ho1 O2 2.303(14) .
Ho1 O3 2.258(14) .
Ho1 O3P 2.555(15) .
Ho1 O5 2.423(14) .
Ho1 O5P 2.241(13) 2_455
Ho1 O6 2.391(14) .
Ho1 C11 2.75(2) .
Ho2 Ho2 3.8684(15) 2_455
Ho2 Ho3 3.6900(12) .
Ho2 Cu1 3.413(3) .
Ho2 P2 3.041(5) .
Ho2 O1OH 2.294(14) .
Ho2 O2OH 2.441(14) .
Ho2 O2P 2.349(14) 3_445
Ho2 O3OH 2.371(9) .
Ho2 O3P 2.239(14) .
Ho2 O4P 2.428(13) .
Ho2 O6P 2.491(13) 2_455
Ho2 O6P 2.451(14) .
Ho3 P1 3.196(5) 3_445
Ho3 O1 2.256(15) .
Ho3 O1P 2.404(14) 3_445
Ho3 O2OH 2.352(15) .
Ho3 O2P 2.846(16) 3_445
Ho3 O4P 2.312(15) .
Ho3 O8 2.262(15) .
Ho3 O9 2.347(16) .
Ho3 O10 2.381(16) .
Ho3 C21 2.74(3) .
Cu1 O1OH 1.938(13) .
Cu1 O2OH 1.957(14) .
Cu1 O4 1.959(15) .
Cu1 O6 2.305(15) .
Cu1 O7 1.944(15) .
P1 Ho3 3.195(5) 2_455
P1 O1P 1.550(14) .
P1 O2P 1.535(14) .
P1 O3P 1.567(16) .
P1 C1P 1.85(2) .
P2 O4P 1.539(15) .
P2 O5P 1.524(13) .
P2 O6P 1.545(14) .
P2 C5P 1.85(2) .
O1 C1 1.25(2) 3_445
O1P Ho3 2.404(14) 2_455
O2 C1 1.27(3) .
O2P Ho2 2.349(14) 2_455
O2P Ho3 2.846(16) 2_455
O3 C6 1.24(3) .
O3OH Ho2 2.371(9) 2_455
O3OH Ho2 2.372(9) 3_445
O4 C6 1.29(3) .
O5 C11 1.28(3) .
O5P Ho1 2.241(13) 3_445
O6 C11 1.25(2) .
O6P Ho2 2.491(13) 3_445
O7 C16 1.24(3) .
O8 C16 1.27(3) .
O9 C21 1.27(3) .
O10 C21 1.26(3) .
C1 O1 1.25(2) 2_455
C1 C2 1.55(3) .
C1P C2P 1.52(3) .
C1P C3P 1.53(3) .
C1P C4P 1.60(3) .
C2 C3 1.52(4) .
C2 C4 1.50(4) .
C2 C5 1.52(4) .
C5P C6P 1.50(3) .
C5P C7P 1.53(3) .
C5P C8P 1.56(3) .
C6 C7 1.56(3) .
C7 C8 1.55(4) .
C7 C9 1.55(3) .
C7 C10 1.51(3) .
C11 C12 1.54(3) .
C12 C13 1.51(3) .
C12 C14 1.54(3) .
C12 C15 1.53(3) .
C16 C17 1.60(3) .
C17 C18 1.50(4) .
C17 C19 1.52(4) .
C17 C20 1.52(4) .
C21 C22 1.52(3) .
C22 C23 1.57(7) .
C22 C23A 1.513(15) .
C22 C24 1.55(8) .
C22 C24A 1.521(15) .
C22 C25 1.52(7) .
C22 C25A 1.517(15) .
Cu2 N1 2.07(5) .
Cu2 N2 2.05(2) .
Cu2 N2 2.05(2) 3
Cu2 N2 2.05(2) 2
N1 C1N 1.09(5) .
N2 C3N 1.13(3) .
C1N C2N 1.43(6) .
C3N C4N 1.43(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ho1 P1 O1P Ho3 -127.4(9) . 2_455
Ho1 P1 O2P Ho2 -30.7(16) . 2_455
Ho1 P1 O2P Ho3 57.7(7) . 2_455
Ho1 P1 O3P Ho2 129.2(17) . .
Ho1 P1 C1P C2P -118.0(14) . .
Ho1 P1 C1P C3P 121.6(14) . .
Ho1 P1 C1P C4P 3.5(18) . .
Ho1 O2 C1 O1 -18(4) . 2_455
Ho1 O2 C1 C2 159.0(16) . .
Ho1 O3 C6 O4 36(3) . .
Ho1 O3 C6 C7 -145.0(17) . .
Ho1 O5 C11 O6 12(2) . .
Ho1 O5 C11 C12 -169.3(18) . .
Ho1 O6 C11 O5 -12(2) . .
Ho1 O6 C11 C12 169.2(18) . .
Ho2 P2 O4P Ho3 -117.1(13) . .
Ho2 P2 O5P Ho1 -10.8(15) . 3_445
Ho2 P2 O6P Ho2 116.2(12) . 3_445
Ho2 P2 C5P C6P -11.7(18) . .
Ho2 P2 C5P C7P -131.2(12) . .
Ho2 P2 C5P C8P 108.0(13) . .
Ho3 P1 O1P Ho1 127.4(9) 2_455 .
Ho3 P1 O2P Ho2 -88.4(12) 2_455 2_455
Ho3 P1 O3P Ho1 -50.5(8) 2_455 .
Ho3 P1 O3P Ho2 78.7(15) 2_455 .
Ho3 P1 C1P C2P -12.5(18) 2_455 .
Ho3 P1 C1P C3P -132.9(13) 2_455 .
Ho3 P1 C1P C4P 108.9(15) 2_455 .
Ho3 O8 C16 O7 14(4) . .
Ho3 O8 C16 C17 -165.9(19) . .
Ho3 O9 C21 O10 9(3) . .
Ho3 O9 C21 C22 -173(2) . .
Ho3 O10 C21 O9 -8(3) . .
Ho3 O10 C21 C22 173(2) . .
Cu1 O4 C6 O3 -14(3) . .
Cu1 O4 C6 C7 167.4(14) . .
Cu1 O6 C11 Ho1 -101(2) . .
Cu1 O6 C11 O5 -113(2) . .
Cu1 O6 C11 C12 68(3) . .
Cu1 O7 C16 O8 27(4) . .
Cu1 O7 C16 C17 -152.5(16) . .
O1 C1 C2 C3 -60(3) 2_455 .
O1 C1 C2 C4 52(3) 2_455 .
O1 C1 C2 C5 176(3) 2_455 .
O1P P1 O2P Ho2 -85.7(13) . 2_455
O1P P1 O2P Ho3 2.7(8) . 2_455
O1P P1 O3P Ho1 -3.3(9) . .
O1P P1 O3P Ho2 125.9(14) . .
O1P P1 C1P C2P -62.5(17) . .
O1P P1 C1P C3P 177.1(14) . .
O1P P1 C1P C4P 59.0(17) . .
O2 C1 C2 C3 122(2) . .
O2 C1 C2 C4 -126(2) . .
O2 C1 C2 C5 -1(3) . .
O2P P1 O1P Ho1 124.1(7) . .
O2P P1 O1P Ho3 -3.4(10) . 2_455
O2P P1 O3P Ho1 -122.1(8) . .
O2P P1 O3P Ho2 7.1(18) . .
O2P P1 C1P C2P 58.3(17) . .
O2P P1 C1P C3P -62.1(17) . .
O2P P1 C1P C4P 179.8(14) . .
O3 C6 C7 C8 110(2) . .
O3 C6 C7 C9 -131(2) . .
O3 C6 C7 C10 -7(3) . .
O3P P1 O1P Ho1 3.5(9) . .
O3P P1 O1P Ho3 -123.9(8) . 2_455
O3P P1 O2P Ho2 30.8(16) . 2_455
O3P P1 O2P Ho3 119.3(8) . 2_455
O3P P1 C1P C2P -177.6(15) . .
O3P P1 C1P C3P 62.0(17) . .
O3P P1 C1P C4P -56.2(17) . .
O4 C6 C7 C8 -71(3) . .
O4 C6 C7 C9 48(3) . .
O4 C6 C7 C10 172.2(19) . .
O4P P2 O5P Ho1 -68.8(12) . 3_445
O4P P2 O6P Ho2 -9.6(8) . .
O4P P2 O6P Ho2 106.6(11) . 3_445
O4P P2 C5P C6P 43.6(18) . .
O4P P2 C5P C7P -75.9(15) . .
O4P P2 C5P C8P 163.3(13) . .
O5 C11 C12 C13 -145(2) . .
O5 C11 C12 C14 97(2) . .
O5 C11 C12 C15 -21(3) . .
O5P P2 O4P Ho2 132.8(7) . .
O5P P2 O4P Ho3 15.7(15) . .
O5P P2 O6P Ho2 -132.0(7) . .
O5P P2 O6P Ho2 -15.8(14) . 3_445
O5P P2 C5P C6P 163.6(14) . .
O5P P2 C5P C7P 44.1(16) . .
O5P P2 C5P C8P -76.7(15) . .
O6 C11 C12 C13 34(3) . .
O6 C11 C12 C14 -84(2) . .
O6 C11 C12 C15 158(2) . .
O6P P2 O4P Ho2 9.7(8) . .
O6P P2 O4P Ho3 -107.4(12) . .
O6P P2 O5P Ho1 49.4(12) . 3_445
O6P P2 C5P C6P -70.6(17) . .
O6P P2 C5P C7P 169.9(13) . .
O6P P2 C5P C8P 49.1(16) . .
O7 C16 C17 C18 -116(2) . .
O7 C16 C17 C19 124(2) . .
O7 C16 C17 C20 5(3) . .
O8 C16 C17 C18 64(3) . .
O8 C16 C17 C19 -56(3) . .
O8 C16 C17 C20 -175(2) . .
O9 C21 C22 C23 -20(5) . .
O9 C21 C22 C23A 10(4) . .
O9 C21 C22 C24 -130(4) . .
O9 C21 C22 C24A -109(3) . .
O9 C21 C22 C25 111(4) . .
O9 C21 C22 C25A 136(3) . .
O10 C21 C22 C23 159(4) . .
O10 C21 C22 C23A -171(3) . .
O10 C21 C22 C24 49(5) . .
O10 C21 C22 C24A 70(4) . .
O10 C21 C22 C25 -70(5) . .
O10 C21 C22 C25A -45(4) . .
C1P P1 O1P Ho1 -113.9(9) . .
C1P P1 O1P Ho3 118.6(9) . 2_455
C1P P1 O2P Ho2 153.3(12) . 2_455
C1P P1 O2P Ho3 -118.2(8) . 2_455
C1P P1 O3P Ho1 114.3(8) . .
C1P P1 O3P Ho2 -116.5(15) . .
C5P P2 O4P Ho2 -110.5(8) . .
C5P P2 O4P Ho3 132.4(12) . .
C5P P2 O5P Ho1 175.4(10) . 3_445
C5P P2 O6P Ho2 105.3(8) . .
C5P P2 O6P Ho2 -138.5(11) . 3_445
