#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:02:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180527 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219695.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_7219695
loop_
_publ_author_name
'Zhang, Lina'
'Zhang, Chao'
'Zhang, Bin'
'Du, Chenxia'
'Hou, Hongwei'
_publ_section_title
;
 Two series of pH-dependent lanthanide complexes showing solvent-induced
 single crystal to single crystal transformation, sorption and
 luminescence properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2837
_journal_paper_doi               10.1039/C5CE00263J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C78 H71 Ho2 N3 O25'
_chemical_formula_weight         1780.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.042(3)
_cell_length_b                   29.367(6)
_cell_length_c                   18.456(4)
_cell_measurement_reflns_used    11322
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1123
_cell_measurement_theta_min      2.9012
_cell_volume                     7272(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73874
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         14866
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+15.4132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                13024
_reflns_number_total             14866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00263j2.cif
_cod_data_source_block           Ho-p21c
_cod_depositor_comments
'Adding full bibliography for 7219688--7219700.cif.'
_cod_original_cell_volume        7273(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7219695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.313267(15) 0.755724(7) 0.679560(12) 0.02323(5) Uani 1 1 d . . .
Ho2 Ho 0.173406(15) 0.828645(7) 0.827627(13) 0.02489(6) Uani 1 1 d . . .
O1 O 0.2984(3) 0.68397(11) 0.61254(19) 0.0376(10) Uani 1 1 d . . .
O2 O 0.4123(2) 0.68667(11) 0.72276(18) 0.0335(9) Uani 1 1 d . . .
O4 O 0.6912(3) 0.33413(11) 0.82134(19) 0.0368(10) Uani 1 1 d . . .
O5 O 0.7490(3) 0.37457(11) 0.7412(2) 0.0388(10) Uani 1 1 d . . .
O6 O 0.7281(3) 0.46076(12) 0.7334(2) 0.0587(11) Uani 1 1 d . C .
H6 H 0.7519 0.4358 0.7287 0.088 Uiso 1 1 calc R . .
O7 O 0.1753(3) 0.75084(11) 0.8366(2) 0.0372(10) Uani 1 1 d . . .
O8 O 0.2402(2) 0.71433(11) 0.75692(19) 0.0362(9) Uani 1 1 d . . .
O9 O 0.2466(2) 0.62553(11) 0.7734(2) 0.0448(10) Uani 1 1 d DU . .
O10 O 0.1640(3) 0.89829(12) 0.8921(2) 0.0410(10) Uani 1 1 d . . .
O11 O 0.0613(3) 0.89356(11) 0.7763(2) 0.0395(10) Uani 1 1 d . . .
O12 O -0.0493(3) 0.96085(12) 0.7159(2) 0.0408(10) Uani 1 1 d . . .
H12 H -0.0189 0.9368 0.7182 0.061 Uiso 1 1 calc R . .
O13 O 0.1134(3) 0.80426(13) 0.7058(2) 0.0462(11) Uani 1 1 d . . .
O14 O 0.1419(3) 0.75960(13) 0.6179(2) 0.0443(11) Uani 1 1 d . . .
O16 O 0.3436(2) 0.81720(13) 0.8770(2) 0.0428(11) Uani 1 1 d . . .
O17 O 0.4059(2) 0.77617(12) 0.80065(19) 0.0369(10) Uani 1 1 d U . .
O18 O 0.5909(3) 0.75750(14) 0.8359(2) 0.0508(12) Uani 1 1 d DU . .
O19 O 0.4678(3) 0.76721(14) 0.6595(2) 0.0497(11) Uani 1 1 d U . .
O20W O 0.2869(3) 0.77545(12) 0.54527(19) 0.0435(11) Uani 1 1 d . . .
H20A H 0.3470 0.7796 0.5309 0.065 Uiso 1 1 d R . .
H20B H 0.2517 0.8035 0.5308 0.065 Uiso 1 1 d R . .
O21W O 0.1951(3) 0.80635(12) 0.95843(19) 0.0412(10) Uani 1 1 d . . .
H21A H 0.2384 0.8251 0.9934 0.062 Uiso 1 1 d R . .
H21B H 0.2212 0.7773 0.9687 0.062 Uiso 1 1 d R . .
O22W O 0.0137(3) 0.81268(13) 0.8454(2) 0.0520(12) Uani 1 1 d . . .
H22A H -0.0090 0.7866 0.8255 0.078 Uiso 1 1 d R . .
H22B H -0.0285 0.8336 0.8234 0.078 Uiso 1 1 d R . .
O23 O 0.8334(3) 0.64733(18) 0.3050(3) 0.0818(17) Uani 1 1 d . . .
O24 O 0.2141(8) 0.6369(2) -0.0032(6) 0.160(4) Uiso 0.793(10) 1 d PD A 1
O25 O 0.4241(11) 0.7929(6) 0.4645(9) 0.175(5) Uani 0.519(9) 1 d PU B 1
N1 N 0.6306(3) 0.77201(18) 0.6659(3) 0.0482(14) Uani 1 1 d . . .
N2 N 0.7303(4) 0.58850(19) 0.3074(3) 0.0650(17) Uani 1 1 d . . .
N3 N 0.1409(4) 0.57687(17) 0.0230(3) 0.094(2) Uiso 1 1 d D A .
C1 C 0.3699(3) 0.66508(16) 0.6620(3) 0.0295(12) Uani 1 1 d . . .
C2 C 0.4057(3) 0.61845(16) 0.6493(3) 0.0294(12) Uani 1 1 d . . .
C3 C 0.3562(4) 0.59481(17) 0.5858(3) 0.0369(14) Uani 1 1 d . . .
H3 H 0.3013 0.6078 0.5508 0.044 Uiso 1 1 calc R . .
C4 C 0.3876(4) 0.55080(17) 0.5727(3) 0.0361(14) Uani 1 1 d . . .
C5 C 0.3355(4) 0.5261(2) 0.5063(3) 0.0475(17) Uani 1 1 d . . .
H5 H 0.2834 0.5400 0.4698 0.057 Uiso 1 1 calc R . .
C6 C 0.3613(5) 0.4823(2) 0.4957(4) 0.0579(19) Uani 1 1 d . . .
H6A H 0.3239 0.4655 0.4543 0.070 Uiso 1 1 calc R . .
C7 C 0.4439(5) 0.46332(19) 0.5474(3) 0.0543(18) Uani 1 1 d . . .
H7 H 0.4628 0.4339 0.5391 0.065 Uiso 1 1 calc R . .
C8 C 0.4979(4) 0.48615(17) 0.6096(3) 0.0429(15) Uani 1 1 d . . .
H8 H 0.5533 0.4721 0.6425 0.051 Uiso 1 1 calc R . .
C9 C 0.4722(4) 0.53093(17) 0.6260(3) 0.0360(13) Uani 1 1 d . . .
C10 C 0.5250(4) 0.55628(16) 0.6911(3) 0.0333(13) Uani 1 1 d . . .
C12 C 0.6196(4) 0.53815(15) 0.7454(3) 0.0349(13) Uani 1 1 d . . .
H12A H 0.6461 0.5613 0.7835 0.042 Uiso 1 1 calc R . .
H12B H 0.6677 0.5338 0.7176 0.042 Uiso 1 1 calc R . .
C13 C 0.6122(3) 0.49380(15) 0.7863(3) 0.0296(12) Uani 1 1 d . C .
C14 C 0.5477(4) 0.49053(16) 0.8321(3) 0.0393(14) Uani 1 1 d . . .
C15 C 0.4794(8) 0.5277(4) 0.8376(6) 0.0373(17) Uani 0.498(5) 1 d PU C 1
H15 H 0.4869 0.5561 0.8175 0.045 Uiso 0.498(5) 1 calc PR C 1
C16 C 0.4061(10) 0.5219(4) 0.8710(7) 0.058(3) Uani 0.498(5) 1 d P C 1
H16 H 0.3712 0.5472 0.8800 0.069 Uiso 0.498(5) 1 calc PR C 1
C17 C 0.3826(10) 0.4799(5) 0.8916(7) 0.064(2) Uani 0.498(5) 1 d PU C 1
H17 H 0.3271 0.4761 0.9087 0.077 Uiso 0.498(5) 1 calc PR C 1
C18 C 0.4404(10) 0.4430(5) 0.8872(7) 0.058(2) Uani 0.498(5) 1 d PU C 1
H18A H 0.4292 0.4153 0.9079 0.069 Uiso 0.498(5) 1 calc PR C 1
C19 C 0.5173(8) 0.4462(4) 0.8517(6) 0.0325(17) Uani 0.498(5) 1 d PU C 1
C20 C 0.5883(4) 0.41028(19) 0.8496(3) 0.0512(17) Uani 1 1 d . . .
H20 H 0.5900 0.3844 0.8789 0.061 Uiso 0.498(5) 1 calc PR C 1
H20C H 0.5686 0.3818 0.8618 0.061 Uiso 0.502(5) 1 calc PR C 2
C21 C 0.6526(4) 0.41288(16) 0.8068(3) 0.0322(13) Uani 1 1 d . C .
C22 C 0.6650(4) 0.45632(16) 0.7760(3) 0.0325(13) Uani 1 1 d . . .
C23 C 0.7003(4) 0.37053(16) 0.7879(3) 0.0309(13) Uani 1 1 d . . .
C24 C 0.1864(4) 0.71649(16) 0.8019(3) 0.0320(13) Uani 1 1 d . . .
C25 C 0.1311(4) 0.67461(15) 0.8112(3) 0.0281(12) Uani 1 1 d . . .
C26 C 0.0456(4) 0.67861(17) 0.8321(3) 0.0353(13) Uani 1 1 d . . .
H26 H 0.0252 0.7073 0.8430 0.042 Uiso 1 1 calc R . .
C27 C -0.0125(4) 0.64011(17) 0.8375(3) 0.0367(14) Uani 1 1 d . . .
C28 C -0.1012(4) 0.6445(2) 0.8591(3) 0.0542(17) Uani 1 1 d . . .
H28 H -0.1219 0.6732 0.8695 0.065 Uiso 1 1 calc R . .
C29 C -0.1556(5) 0.6077(2) 0.8647(4) 0.0654(19) Uani 1 1 d . . .
H29 H -0.2140 0.6111 0.8783 0.079 Uiso 1 1 calc R . .
C30 C -0.1248(4) 0.5644(2) 0.8502(3) 0.0537(17) Uani 1 1 d . . .
H30 H -0.1624 0.5391 0.8550 0.064 Uiso 1 1 calc R . .
C31 C -0.0403(4) 0.55843(18) 0.8292(3) 0.0416(15) Uani 1 1 d . . .
H31 H -0.0210 0.5292 0.8199 0.050 Uiso 1 1 calc R . .
C32 C 0.0190(4) 0.59666(17) 0.8213(3) 0.0353(14) Uani 1 1 d . . .
C33 C 0.1065(4) 0.59178(16) 0.7976(3) 0.0336(13) Uani 1 1 d . . .
C34 C 0.1611(3) 0.63026(16) 0.7944(3) 0.0307(12) Uani 1 1 d . . .
C35 C 0.1384(4) 0.54572(16) 0.7746(3) 0.0359(14) Uani 1 1 d . . .
H35A H 0.2005 0.5496 0.7623 0.043 Uiso 1 1 calc R . .
H35B H 0.1511 0.5253 0.8176 0.043 Uiso 1 1 calc R . .
C36 C -0.0625(3) 1.02358(16) 0.7928(3) 0.0333(13) Uani 1 1 d . . .
C37 C -0.0321(4) 1.04570(17) 0.8645(3) 0.0384(14) Uani 1 1 d . . .
C38 C -0.0775(4) 1.08677(17) 0.8799(3) 0.0446(15) Uani 1 1 d . . .
H38 H -0.1314 1.0989 0.8427 0.054 Uiso 1 1 calc R . .
C39 C -0.0431(5) 1.10826(19) 0.9475(3) 0.0552(18) Uani 1 1 d . . .
H39 H -0.0740 1.1350 0.9556 0.066 Uiso 1 1 calc R . .
C40 C 0.0369(5) 1.0916(2) 1.0054(3) 0.0548(18) Uani 1 1 d . . .
H40 H 0.0616 1.1078 1.0503 0.066 Uiso 1 1 calc R . .
C41 C 0.0791(4) 1.0503(2) 0.9950(3) 0.0515(18) Uani 1 1 d . . .
H41 H 0.1303 1.0380 1.0342 0.062 Uiso 1 1 calc R . .
C42 C 0.0446(4) 1.02671(18) 0.9249(3) 0.0420(15) Uani 1 1 d . . .
C43 C 0.0834(4) 0.98453(18) 0.9138(3) 0.0400(15) Uani 1 1 d . . .
H43 H 0.1325 0.9716 0.9539 0.048 Uiso 1 1 calc R . .
C44 C 0.0525(4) 0.96121(16) 0.8467(3) 0.0333(13) Uani 1 1 d . . .
C45 C -0.0202(3) 0.98184(15) 0.7848(3) 0.0301(12) Uani 1 1 d . . .
C46 C 0.0948(4) 0.91556(16) 0.8389(3) 0.0339(13) Uani 1 1 d . . .
C47 C 0.0855(4) 0.78560(16) 0.6432(3) 0.0310(13) Uani 1 1 d . . .
C48 C -0.0178(4) 0.79354(17) 0.5924(3) 0.0306(13) Uani 1 1 d . . .
C49 C -0.0672(4) 0.83091(17) 0.6055(3) 0.0345(13) Uani 1 1 d . . .
H49 H -0.0377 0.8494 0.6471 0.041 Uiso 1 1 calc R . .
C50 C -0.1625(4) 0.84227(19) 0.5572(3) 0.0377(14) Uani 1 1 d . . .
C51 C -0.2075(4) 0.8846(2) 0.5631(4) 0.0542(17) Uani 1 1 d . . .
H51 H -0.1766 0.9052 0.6010 0.065 Uiso 1 1 calc R . .
C52 C -0.2968(4) 0.8945(2) 0.5120(4) 0.064(2) Uani 1 1 d . . .
H52 H -0.3254 0.9228 0.5146 0.077 Uiso 1 1 calc R . .
C53 C -0.3464(4) 0.8643(2) 0.4567(4) 0.063(2) Uani 1 1 d . . .
H53 H -0.4081 0.8721 0.4236 0.075 Uiso 1 1 calc R . .
C54 C -0.3053(4) 0.8231(2) 0.4501(3) 0.0479(17) Uani 1 1 d . . .
H54 H -0.3399 0.8027 0.4131 0.058 Uiso 1 1 calc R . .
C55 C -0.2098(3) 0.81089(18) 0.4994(3) 0.0312(13) Uani 1 1 d . . .
C56 C -0.1607(3) 0.76998(16) 0.4884(3) 0.0260(12) Uani 1 1 d . . .
C58 C -0.2137(3) 0.73457(18) 0.4303(3) 0.0313(13) Uani 1 1 d . . .
H58A H -0.1662 0.7113 0.4272 0.038 Uiso 1 1 calc R . .
H58B H -0.2371 0.7491 0.3810 0.038 Uiso 1 1 calc R . .
C59 C 0.6981(3) 0.78813(16) 0.9478(3) 0.0281(12) Uani 1 1 d . . .
C60 C 0.7129(3) 0.81741(17) 1.0120(3) 0.0289(12) Uani 1 1 d . . .
C61 C 0.8083(4) 0.82889(17) 1.0607(3) 0.0358(14) Uani 1 1 d . . .
H61 H 0.8644 0.8169 1.0507 0.043 Uiso 1 1 calc R . .
C62 C 0.8206(4) 0.8570(2) 1.1220(3) 0.0464(17) Uani 1 1 d . . .
H62 H 0.8844 0.8640 1.1525 0.056 Uiso 1 1 calc R . .
C63 C 0.7372(4) 0.8754(2) 1.1388(3) 0.0454(16) Uani 1 1 d . . .
H63 H 0.7454 0.8938 1.1812 0.054 Uiso 1 1 calc R . .
C64 C 0.6433(4) 0.86584(19) 1.0921(3) 0.0434(16) Uani 1 1 d . . .
H64 H 0.5882 0.8784 1.1028 0.052 Uiso 1 1 calc R . .
C65 C 0.6291(4) 0.83749(17) 1.0284(3) 0.0301(13) Uani 1 1 d . . .
C66 C 0.5338(4) 0.82976(16) 0.9793(3) 0.0324(13) Uani 1 1 d . . .
H66 H 0.4792 0.8425 0.9907 0.039 Uiso 1 1 calc R . .
C67 C 0.5181(3) 0.80376(18) 0.9144(3) 0.0317(13) Uani 1 1 d . . .
C68 C 0.6032(3) 0.78302(17) 0.8992(3) 0.0301(13) Uani 1 1 d . . .
C69 C 0.4141(3) 0.79893(17) 0.8601(3) 0.0321(13) Uani 1 1 d U . .
C70 C 0.5519(4) 0.7509(2) 0.6713(3) 0.0519(17) Uani 1 1 d U . .
H70 H 0.5597 0.7204 0.6855 0.062 Uiso 1 1 calc R . .
C71 C 0.7285(5) 0.7513(3) 0.6853(5) 0.078(3) Uani 1 1 d . . .
H71A H 0.7739 0.7687 0.7247 0.116 Uiso 1 1 calc R . .
H71B H 0.7518 0.7508 0.6413 0.116 Uiso 1 1 calc R . .
H71C H 0.7248 0.7207 0.7026 0.116 Uiso 1 1 calc R . .
C72 C 0.6241(6) 0.8188(3) 0.6442(6) 0.112(3) Uani 1 1 d . . .
H72A H 0.6087 0.8210 0.5901 0.168 Uiso 1 1 calc R . .
H72B H 0.6867 0.8335 0.6676 0.168 Uiso 1 1 calc R . .
H72C H 0.5726 0.8333 0.6603 0.168 Uiso 1 1 calc R . .
C73 C 0.8083(5) 0.6077(3) 0.2939(4) 0.069(2) Uani 1 1 d . . .
H73 H 0.8480 0.5891 0.2741 0.083 Uiso 1 1 calc R . .
C74 C 0.7084(6) 0.5402(3) 0.2960(6) 0.107(3) Uani 1 1 d U . .
H74A H 0.7448 0.5277 0.2640 0.161 Uiso 1 1 calc R . .
H74B H 0.6383 0.5361 0.2723 0.161 Uiso 1 1 calc R . .
H74C H 0.7277 0.5249 0.3441 0.161 Uiso 1 1 calc R . .
C75 C 0.6646(7) 0.6138(3) 0.3375(6) 0.132(3) Uani 1 1 d U . .
H75A H 0.6793 0.6077 0.3907 0.198 Uiso 1 1 calc R . .
H75B H 0.5970 0.6052 0.3121 0.198 Uiso 1 1 calc R . .
H75C H 0.6730 0.6458 0.3300 0.198 Uiso 1 1 calc R . .
C76 C 0.1547(8) 0.6222(2) 0.0153(6) 0.159(5) Uiso 1 1 d D . .
H76 H 0.1097 0.6421 0.0269 0.190 Uiso 0.793(10) 1 calc PR A 1
H76A H 0.2011 0.6288 -0.0102 0.190 Uiso 0.207(10) 1 calc PR A 2
C77 C 0.1963(6) 0.5414(2) 0.0004(5) 0.121(4) Uiso 1 1 d D . .
H77A H 0.2369 0.5542 -0.0281 0.182 Uiso 1 1 calc R A .
H77B H 0.1510 0.5197 -0.0305 0.182 Uiso 1 1 calc R . .
H77C H 0.2380 0.5264 0.0447 0.182 Uiso 1 1 calc R . .
C78 C 0.0671(6) 0.5656(3) 0.0599(5) 0.150(5) Uiso 1 1 d D . .
H78A H 0.0996 0.5560 0.1110 0.225 Uiso 1 1 calc R A .
H78B H 0.0257 0.5414 0.0328 0.225 Uiso 1 1 calc R . .
H78C H 0.0268 0.5919 0.0607 0.225 Uiso 1 1 calc R . .
C16A C 0.4546(10) 0.5264(5) 0.9063(8) 0.058(3) Uani 0.502(5) 1 d P C 2
H16A H 0.4224 0.5520 0.9175 0.069 Uiso 0.502(5) 1 calc PR C 2
C17A C 0.4484(10) 0.4854(5) 0.9418(8) 0.064(2) Uani 0.502(5) 1 d PU C 2
H17A H 0.4094 0.4835 0.9746 0.077 Uiso 0.502(5) 1 calc PR C 2
C18A C 0.4990(10) 0.4473(5) 0.9294(7) 0.058(2) Uani 0.502(5) 1 d PU C 2
H18B H 0.4983 0.4206 0.9564 0.069 Uiso 0.502(5) 1 calc PR C 2
C19A C 0.5513(8) 0.4493(4) 0.8757(6) 0.0325(17) Uani 0.502(5) 1 d PU C 2
C15A C 0.5072(9) 0.5298(4) 0.8552(7) 0.0373(17) Uani 0.502(5) 1 d PU C 2
H15A H 0.5164 0.5581 0.8355 0.045 Uiso 0.502(5) 1 calc PR C 2
O25A O 0.3827(12) 0.8403(7) 0.4661(10) 0.175(5) Uani 0.481(9) 1 d PU B 2
O15 O -0.0108(2) 0.72891(12) 0.5118(2) 0.0414(10) Uani 1 1 d U . .
H15B H 0.0388 0.7237 0.5475 0.062 Uiso 1 1 calc R . .
O3 O 0.5430(3) 0.62318(11) 0.7641(2) 0.0425(11) Uani 1 1 d DU . .
C57 C -0.0628(3) 0.76431(16) 0.5302(3) 0.0272(12) Uani 1 1 d . . .
C11 C 0.4914(4) 0.59938(16) 0.7017(3) 0.0310(13) Uani 1 1 d . . .
H3A H 0.5117(12) 0.6468(4) 0.763(3) 0.07(2) Uiso 1 1 d D . .
H9 H 0.2767(12) 0.6485(5) 0.767(2) 0.08(2) Uiso 1 1 d D . .
H18 H 0.5316(7) 0.7612(17) 0.813(2) 0.07(2) Uiso 1 1 d D . .
O24A O 0.1195(13) 0.6551(3) 0.0346(13) 0.160(4) Uiso 0.207(10) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O4 Ho1 O17 75.73(12) 2_656 .
O4 Ho1 O19 83.06(14) 2_656 .
O17 Ho1 O19 80.27(14) . .
O4 Ho1 O8 120.64(13) 2_656 .
O17 Ho1 O8 76.51(12) . .
O19 Ho1 O8 140.46(13) . .
O4 Ho1 O14 85.75(12) 2_656 .
O17 Ho1 O14 131.47(14) . .
O19 Ho1 O14 141.94(14) . .
O8 Ho1 O14 75.41(13) . .
O4 Ho1 O1 150.27(12) 2_656 .
O17 Ho1 O1 131.30(12) . .
O19 Ho1 O1 89.38(14) . .
O8 Ho1 O1 82.62(12) . .
O14 Ho1 O1 82.67(12) . .
O4 Ho1 O2 147.10(11) 2_656 .
O17 Ho1 O2 78.29(12) . .
O19 Ho1 O2 72.92(13) . .
O8 Ho1 O2 71.33(12) . .
O14 Ho1 O2 126.91(12) . .
O1 Ho1 O2 53.31(11) . .
O4 Ho1 O20W 76.24(12) 2_656 .
O17 Ho1 O20W 141.88(13) . .
O19 Ho1 O20W 71.15(14) . .
O8 Ho1 O20W 140.90(12) . .
O14 Ho1 O20W 70.87(14) . .
O1 Ho1 O20W 74.10(12) . .
O2 Ho1 O20W 115.04(12) . .
O4 Ho1 C1 161.69(14) 2_656 .
O17 Ho1 C1 105.01(13) . .
O19 Ho1 C1 79.11(14) . .
O8 Ho1 C1 76.63(13) . .
O14 Ho1 C1 105.90(13) . .
O1 Ho1 C1 26.59(12) . .
O2 Ho1 C1 26.76(12) . .
O20W Ho1 C1 93.99(13) . .
O13 Ho2 O7 75.55(13) . .
O13 Ho2 O16 112.46(14) . .
O7 Ho2 O16 80.68(13) . .
O13 Ho2 O5 74.93(13) . 2_656
O7 Ho2 O5 128.26(13) . 2_656
O16 Ho2 O5 72.81(13) . 2_656
O13 Ho2 O10 134.72(12) . .
O7 Ho2 O10 144.98(13) . .
O16 Ho2 O10 97.50(13) . .
O5 Ho2 O10 83.07(13) 2_656 .
O13 Ho2 O22W 89.11(15) . .
O7 Ho2 O22W 77.71(13) . .
O16 Ho2 O22W 144.37(14) . .
O5 Ho2 O22W 142.28(13) 2_656 .
O10 Ho2 O22W 84.75(13) . .
O13 Ho2 O21W 143.02(13) . .
O7 Ho2 O21W 70.37(12) . .
O16 Ho2 O21W 75.98(14) . .
O5 Ho2 O21W 138.96(12) 2_656 .
O10 Ho2 O21W 75.25(12) . .
O22W Ho2 O21W 70.23(13) . .
O13 Ho2 O11 81.68(13) . .
O7 Ho2 O11 142.03(12) . .
O16 Ho2 O11 136.70(13) . .
O5 Ho2 O11 72.11(13) 2_656 .
O10 Ho2 O11 53.78(11) . .
O22W Ho2 O11 71.88(13) . .
O21W Ho2 O11 117.82(12) . .
O13 Ho2 C46 108.66(14) . .
O7 Ho2 C46 153.69(14) . .
O16 Ho2 C46 118.96(14) . .
O5 Ho2 C46 76.81(14) 2_656 .
O10 Ho2 C46 26.60(13) . .
O22W Ho2 C46 76.42(14) . .
O21W Ho2 C46 96.21(14) . .
O11 Ho2 C46 27.20(13) . .
C1 O1 Ho1 94.7(3) . .
C1 O2 Ho1 93.0(3) . .
C23 O4 Ho1 148.4(3) . 2_646
C23 O5 Ho2 139.2(3) . 2_646
C24 O7 Ho2 141.4(4) . .
C24 O8 Ho1 145.4(3) . .
C46 O10 Ho2 95.7(3) . .
C46 O11 Ho2 91.1(3) . .
C47 O13 Ho2 171.8(3) . .
C47 O14 Ho1 120.6(3) . .
C69 O16 Ho2 140.3(3) . .
C69 O17 Ho1 149.4(3) . .
C70 O19 Ho1 143.5(4) . .
C70 N1 C72 119.9(6) . .
C70 N1 C71 123.2(6) . .
C72 N1 C71 116.8(6) . .
C73 N2 C75 121.4(7) . .
C73 N2 C74 122.8(7) . .
C75 N2 C74 115.7(7) . .
C76 N3 C77 125.2(7) . .
C76 N3 C78 114.8(7) . .
C77 N3 C78 120.0(6) . .
O1 C1 O2 118.8(4) . .
O1 C1 C2 121.2(4) . .
O2 C1 C2 120.1(4) . .
O1 C1 Ho1 58.7(2) . .
O2 C1 Ho1 60.3(2) . .
C2 C1 Ho1 175.3(4) . .
C3 C2 C11 120.0(4) . .
C3 C2 C1 119.3(4) . .
C11 C2 C1 120.6(4) . .
C2 C3 C4 120.6(5) . .
C3 C4 C9 119.7(5) . .
C3 C4 C5 120.5(5) . .
C9 C4 C5 119.8(5) . .
C6 C5 C4 120.8(5) . .
C5 C6 C7 118.9(6) . .
C8 C7 C6 122.1(5) . .
C7 C8 C9 121.8(5) . .
C8 C9 C10 124.3(5) . .
C8 C9 C4 116.4(5) . .
C10 C9 C4 119.3(5) . .
C11 C10 C9 119.0(4) . .
C11 C10 C12 119.9(4) . .
C9 C10 C12 121.0(4) . .
C10 C12 C13 117.1(4) . .
C22 C13 C14 119.8(4) . .
C22 C13 C12 119.9(5) . .
C14 C13 C12 120.2(4) . .
C15A C14 C13 120.9(7) . .
C15A C14 C19A 117.9(8) . .
C13 C14 C19A 117.8(6) . .
C15A C14 C19 119.1(8) . .
C13 C14 C19 119.9(6) . .
C13 C14 C15 122.4(6) . .
C19A C14 C15 119.8(8) . .
C19 C14 C15 113.7(8) . .
C16 C15 C14 122.3(10) . .
C15 C16 C17 121.2(13) . .
C16 C17 C18 120.3(13) . .
C17 C18 C19 121.2(12) . .
C18 C19 C14 119.6(10) . .
C18 C19 C20 125.6(10) . .
C14 C19 C20 112.9(8) . .
C21 C20 C19A 121.9(7) . .
C21 C20 C19 123.2(6) . .
C20 C21 C22 117.4(5) . .
C20 C21 C23 120.2(5) . .
C22 C21 C23 122.2(5) . .
O6 C22 C13 118.5(4) . .
O6 C22 C21 119.7(4) . .
C13 C22 C21 121.8(5) . .
O5 C23 O4 124.8(5) . .
O5 C23 C21 116.9(4) . .
O4 C23 C21 118.3(5) . .
O7 C24 O8 124.7(5) . .
O7 C24 C25 117.8(5) . .
O8 C24 C25 117.5(4) . .
C26 C25 C34 118.5(4) . .
C26 C25 C24 119.4(4) . .
C34 C25 C24 122.0(5) . .
C25 C26 C27 121.5(5) . .
C32 C27 C26 119.0(5) . .
C32 C27 C28 119.7(5) . .
C26 C27 C28 121.3(5) . .
C29 C28 C27 121.0(6) . .
C28 C29 C30 120.1(6) . .
C31 C30 C29 121.2(6) . .
C30 C31 C32 120.6(5) . .
C27 C32 C33 120.4(5) . .
C27 C32 C31 117.4(5) . .
C33 C32 C31 122.1(5) . .
C34 C33 C32 118.1(5) . .
C34 C33 C35 120.2(5) . .
C32 C33 C35 121.6(4) . .
O9 C34 C33 118.3(4) . .
O9 C34 C25 119.4(4) . .
C33 C34 C25 122.3(5) . .
C36 C35 C33 114.5(4) 2_546 .
C45 C36 C37 118.8(4) . .
C45 C36 C35 120.5(5) . 2_556
C37 C36 C35 120.7(4) . 2_556
C42 C37 C36 120.2(5) . .
C42 C37 C38 117.1(5) . .
C36 C37 C38 122.7(5) . .
C39 C38 C37 121.1(5) . .
C38 C39 C40 122.1(6) . .
C41 C40 C39 118.9(5) . .
C40 C41 C42 120.5(5) . .
C43 C42 C37 118.3(5) . .
C43 C42 C41 121.6(5) . .
C37 C42 C41 120.0(5) . .
C44 C43 C42 123.0(5) . .
C43 C44 C45 118.3(4) . .
C43 C44 C46 120.6(4) . .
C45 C44 C46 121.1(4) . .
O12 C45 C36 118.6(4) . .
O12 C45 C44 120.2(4) . .
C36 C45 C44 121.2(5) . .
O10 C46 O11 119.3(4) . .
O10 C46 C44 121.5(5) . .
O11 C46 C44 119.2(4) . .
O10 C46 Ho2 57.7(2) . .
O11 C46 Ho2 61.7(2) . .
C44 C46 Ho2 178.5(4) . .
O13 C47 O14 123.0(4) . .
O13 C47 C48 119.9(5) . .
O14 C47 C48 117.1(4) . .
C49 C48 C57 120.2(4) . .
C49 C48 C47 117.8(4) . .
C57 C48 C47 121.9(4) . .
C48 C49 C50 121.1(5) . .
C49 C50 C51 121.4(5) . .
C49 C50 C55 117.9(5) . .
C51 C50 C55 120.6(5) . .
C52 C51 C50 118.5(6) . .
C51 C52 C53 122.5(6) . .
C54 C53 C52 120.3(6) . .
C53 C54 C55 120.6(5) . .
C50 C55 C54 117.4(5) . .
C50 C55 C56 120.9(4) . .
C54 C55 C56 121.5(5) . .
C57 C56 C55 117.8(4) . .
C57 C56 C58 120.9(4) . .
C55 C56 C58 121.2(4) . .
C56 C58 C59 114.2(4) . 4_475
C68 C59 C60 118.9(4) . .
C68 C59 C58 120.3(4) . 4_676
C60 C59 C58 120.7(4) . 4_676
C61 C60 C65 116.9(5) . .
C61 C60 C59 123.3(5) . .
C65 C60 C59 119.8(4) . .
C62 C61 C60 122.3(5) . .
C61 C62 C63 120.2(5) . .
C64 C63 C62 119.4(5) . .
C63 C64 C65 121.3(5) . .
C66 C65 C64 120.7(5) . .
C66 C65 C60 119.3(4) . .
C64 C65 C60 120.0(4) . .
C67 C66 C65 121.9(5) . .
C66 C67 C68 118.3(4) . .
C66 C67 C69 120.1(4) . .
C68 C67 C69 121.6(4) . .
O18 C68 C59 118.3(4) . .
O18 C68 C67 120.0(4) . .
C59 C68 C67 121.7(4) . .
O16 C69 O17 124.9(4) . .
O16 C69 C67 118.5(5) . .
O17 C69 C67 116.6(4) . .
O19 C70 N1 126.4(6) . .
O23 C73 N2 126.3(7) . .
O24 C76 O24A 101.5(10) . .
O24 C76 N3 124.8(10) . .
O24A C76 N3 133.0(11) . .
C15A C16A C17A 120.8(13) . .
C18A C17A C16A 121.2(13) . .
C17A C18A C19A 119.1(12) . .
C18A C19A C20 122.3(10) . .
C18A C19A C14 119.4(10) . .
C20 C19A C14 116.7(9) . .
C16A C15A C14 120.1(11) . .
O15 C57 C56 118.1(4) . .
O15 C57 C48 121.0(4) . .
C56 C57 C48 120.8(4) . .
O3 C11 C10 118.1(4) . .
O3 C11 C2 120.6(4) . .
C10 C11 C2 121.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O4 2.303(3) 2_656
Ho1 O17 2.309(3) .
Ho1 O19 2.330(4) .
Ho1 O8 2.331(4) .
Ho1 O14 2.341(3) .
Ho1 O1 2.421(3) .
Ho1 O2 2.456(3) .
Ho1 O20W 2.465(4) .
Ho1 C1 2.824(5) .
Ho2 O13 2.272(4) .
Ho2 O7 2.291(3) .
Ho2 O16 2.317(3) .
Ho2 O5 2.331(4) 2_656
Ho2 O10 2.389(3) .
Ho2 O22W 2.406(4) .
Ho2 O21W 2.432(3) .
Ho2 O11 2.476(3) .
Ho2 C46 2.813(5) .
O1 C1 1.269(5) .
O2 C1 1.273(6) .
O4 C23 1.259(6) .
O4 Ho1 2.303(3) 2_646
O5 C23 1.255(6) .
O5 Ho2 2.331(4) 2_646
O6 C22 1.353(6) .
O7 C24 1.229(6) .
O8 C24 1.279(6) .
O9 C34 1.372(6) .
O10 C46 1.266(6) .
O11 C46 1.286(6) .
O12 C45 1.362(6) .
O13 C47 1.234(6) .
O14 C47 1.283(6) .
O16 C69 1.243(6) .
O17 C69 1.261(6) .
O18 C68 1.356(6) .
O19 C70 1.234(7) .
O23 C73 1.216(9) .
O24 C76 1.080(14) .
N1 C70 1.297(8) .
N1 C72 1.426(9) .
N1 C71 1.450(8) .
N2 C73 1.319(9) .
N2 C75 1.420(10) .
N2 C74 1.452(9) .
N3 C76 1.359(7) .
N3 C77 1.434(7) .
N3 C78 1.437(7) .
C1 C2 1.500(6) .
C2 C3 1.362(7) .
C2 C11 1.419(6) .
C3 C4 1.409(7) .
C4 C9 1.426(7) .
C4 C5 1.426(7) .
C5 C6 1.366(8) .
C6 C7 1.383(8) .
C7 C8 1.352(8) .
C8 C9 1.419(7) .
C9 C10 1.421(7) .
C10 C11 1.385(7) .
C10 C12 1.506(6) .
C12 C13 1.524(7) .
C13 C22 1.372(7) .
C13 C14 1.412(8) .
C14 C15A 1.406(13) .
C14 C19A 1.446(12) .
C14 C19 1.450(12) .
C14 C15 1.477(13) .
C15 C16 1.357(18) .
C16 C17 1.362(19) .
C17 C18 1.370(19) .
C18 C19 1.422(18) .
C19 C20 1.459(12) .
C20 C21 1.366(8) .
C20 C19A 1.401(13) .
C21 C22 1.428(7) .
C21 C23 1.501(7) .
C24 C25 1.491(7) .
C25 C26 1.371(7) .
C25 C34 1.431(6) .
C26 C27 1.414(7) .
C27 C32 1.411(7) .
C27 C28 1.421(8) .
C28 C29 1.345(9) .
C29 C30 1.394(9) .
C30 C31 1.364(8) .
C31 C32 1.430(7) .
C32 C33 1.428(7) .
C33 C34 1.376(7) .
C33 C35 1.524(7) .
C35 C36 1.524(7) 2_546
C36 C45 1.389(7) .
C36 C37 1.423(7) .
C36 C35 1.524(7) 2_556
C37 C42 1.415(7) .
C37 C38 1.431(7) .
C38 C39 1.355(8) .
C39 C40 1.391(8) .
C40 C41 1.386(8) .
C41 C42 1.421(8) .
C42 C43 1.392(7) .
C43 C44 1.370(7) .
C44 C45 1.424(7) .
C44 C46 1.490(7) .
C47 C48 1.495(6) .
C48 C49 1.357(7) .
C48 C57 1.424(6) .
C49 C50 1.412(7) .
C50 C51 1.413(8) .
C50 C55 1.418(7) .
C51 C52 1.359(8) .
C52 C53 1.377(9) .
C53 C54 1.362(9) .
C54 C55 1.427(7) .
C55 C56 1.430(7) .
C56 C57 1.374(6) .
C56 C58 1.522(6) .
C58 C59 1.523(7) 4_475
C59 C68 1.378(6) .
C59 C60 1.428(7) .
C59 C58 1.523(7) 4_676
C60 C61 1.415(6) .
C60 C65 1.427(7) .
C61 C62 1.370(8) .
C62 C63 1.405(8) .
C63 C64 1.375(7) .
C64 C65 1.406(7) .
C65 C66 1.396(6) .
C66 C67 1.383(7) .
C67 C68 1.440(7) .
C67 C69 1.515(6) .
C76 O24A 1.185(9) .
C16A C15A 1.362(19) .
C16A C17A 1.386(19) .
C17A C18A 1.382(19) .
C18A C19A 1.398(18) .
O15 C57 1.369(6) .
O3 C11 1.359(6) .
