#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:02:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180220 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/06/7110625.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110625
loop_
_publ_author_name
'Abram, Ulrich'
'Dell’Amico, Daniela Belli'
'Calderazzo, Fausto'
'Porta, Cinzia Della'
'Merigo, Alessandra'
'Englert, Ulli'
'Marchetti, Fabio'
_publ_section_title
;
 Isotypical N,N-dialkylcarbamato lanthanide complexes covering a range of
 11 atomic numbers: direct experimental assessment of the lanthanide
 contraction in trivalent molecular compounds
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2053
_journal_paper_doi               10.1039/a904792a
_journal_year                    1999
_chemical_formula_moiety         'Ho4 (O2 C N i-Pr2)12'
_chemical_formula_sum            'C98 H200 Ho4 N12 O24'
_chemical_formula_weight         2590.42
_chemical_name_systematic
; 
 Dodecakis(N,N-diisopropylcarbamato)tetraholmium(iii) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.130(2)
_cell_length_b                   19.844(2)
_cell_length_c                   23.1310(10)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.029
_cell_measurement_theta_min      9.697
_cell_volume                     12770.3(18)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10120
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         2.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  0.4623
_exptl_absorpt_correction_T_min  0.3425
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0439P)²+99.2485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                6711
_reflns_number_total             8868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904792asup1.cif
_cod_data_source_block           holcar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        12770.3(17)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7110625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ho1 Ho 0.069263(11) 0.802596(18) 0.705264(15) 0.04636(11) Uani 1 1 d .
Ho2 Ho 0.075547(11) 0.689928(17) 0.841681(15) 0.04627(11) Uani 1 1 d .
O11 O 0.06269(16) 0.8034(2) 0.8047(2) 0.0459(11) Uani 1 1 d .
O12 O -0.00051(16) 0.8594(3) 0.8156(2) 0.0540(13) Uani 1 1 d .
C11 C 0.0447(2) 0.8531(4) 0.8274(3) 0.0442(16) Uani 1 1 d .
N1 N 0.0737(2) 0.8995(3) 0.8616(3) 0.0564(16) Uani 1 1 d .
C12 C 0.1264(3) 0.8915(5) 0.8783(4) 0.071(2) Uani 1 1 d .
H12 H 0.1333 0.8573 0.8514 0.093 Uiso 1 1 calc R
C13 C 0.0532(3) 0.9573(5) 0.8871(4) 0.074(3) Uani 1 1 d .
H13 H 0.0807 0.9828 0.9123 0.096 Uiso 1 1 calc R
C14 C 0.1463(4) 0.8662(6) 0.9424(5) 0.102(3) Uiso 1 1 d .
H14A H 0.1536 0.8190 0.9418 0.133 Uiso 1 1 calc R
H14B H 0.1229 0.8727 0.9636 0.133 Uiso 1 1 calc R
H14C H 0.1750 0.8906 0.9625 0.133 Uiso 1 1 calc R
C15 C 0.1508(4) 0.9561(6) 0.8690(5) 0.107(4) Uiso 1 1 d .
H15A H 0.1650 0.9501 0.8368 0.139 Uiso 1 1 calc R
H15B H 0.1754 0.9674 0.9056 0.139 Uiso 1 1 calc R
H15C H 0.1276 0.9918 0.8587 0.139 Uiso 1 1 calc R
C16 C 0.0245(4) 0.9349(5) 0.9289(5) 0.087(3) Uiso 1 1 d .
H16A H 0.0156 0.8885 0.9213 0.114 Uiso 1 1 calc R
H16B H -0.0040 0.9620 0.9216 0.114 Uiso 1 1 calc R
H16C H 0.0437 0.9402 0.9703 0.114 Uiso 1 1 calc R
C17 C 0.0260(4) 1.0049(6) 0.8375(5) 0.105(4) Uiso 1 1 d .
H17A H 0.0169 0.9816 0.7994 0.137 Uiso 1 1 calc R
H17B H 0.0461 1.0425 0.8353 0.137 Uiso 1 1 calc R
H17C H -0.0024 1.0208 0.8463 0.137 Uiso 1 1 calc R
O21 O 0.05987(16) 0.6904(2) 0.7352(2) 0.0479(11) Uani 1 1 d .
O22 O -0.00500(18) 0.6349(3) 0.6812(2) 0.0564(13) Uani 1 1 d .
C21 C 0.0400(3) 0.6404(4) 0.6998(3) 0.0516(18) Uani 1 1 d .
N2 N 0.0678(2) 0.5954(3) 0.6836(3) 0.0666(19) Uani 1 1 d .
C22 C 0.1204(3) 0.6045(5) 0.7005(5) 0.083(3) Uani 1 1 d .
H22 H 0.1291 0.6384 0.7327 0.108 Uiso 1 1 calc R
C23 C 0.0460(4) 0.5377(5) 0.6437(5) 0.082(3) Uani 1 1 d .
H23 H 0.0729 0.5127 0.6366 0.107 Uiso 1 1 calc R
C24 C 0.1469(4) 0.5412(6) 0.7248(6) 0.114(4) Uiso 1 1 d .
H24A H 0.1540 0.5171 0.6925 0.149 Uiso 1 1 calc R
H24B H 0.1275 0.5137 0.7423 0.149 Uiso 1 1 calc R
H24C H 0.1764 0.5523 0.7551 0.149 Uiso 1 1 calc R
C25 C 0.1348(4) 0.6319(6) 0.6473(6) 0.110(4) Uiso 1 1 d .
H25A H 0.1294 0.5981 0.6163 0.143 Uiso 1 1 calc R
H25B H 0.1682 0.6440 0.6603 0.143 Uiso 1 1 calc R
H25C H 0.1158 0.6711 0.6315 0.143 Uiso 1 1 calc R
C26 C 0.0220(4) 0.4899(6) 0.6764(5) 0.108(4) Uiso 1 1 d .
H26A H 0.0052 0.4556 0.6490 0.140 Uiso 1 1 calc R
H26B H -0.0005 0.5143 0.6916 0.140 Uiso 1 1 calc R
H26C H 0.0459 0.4694 0.7096 0.140 Uiso 1 1 calc R
C27 C 0.0145(4) 0.5592(6) 0.5821(5) 0.099(3) Uiso 1 1 d .
H27A H 0.0258 0.5386 0.5513 0.129 Uiso 1 1 calc R
H27B H 0.0157 0.6073 0.5786 0.129 Uiso 1 1 calc R
H27C H -0.0180 0.5454 0.5771 0.129 Uiso 1 1 calc R
O31 O 0.14630(18) 0.7747(3) 0.7546(3) 0.0631(14) Uani 1 1 d .
O32 O 0.15026(18) 0.7204(3) 0.8398(3) 0.0616(14) Uani 1 1 d .
C31 C 0.1692(3) 0.7481(4) 0.8042(4) 0.059(2) Uani 1 1 d .
N3 N 0.2181(2) 0.7512(4) 0.8201(4) 0.076(2) Uani 1 1 d .
C32 C 0.2427(4) 0.7879(7) 0.7813(6) 0.107(4) Uani 1 1 d .
H32 H 0.2129 0.8050 0.7529 0.140 Uiso 1 1 calc R
C33 C 0.2471(4) 0.7179(6) 0.8782(8) 0.133(6) Uani 1 1 d .
H33 H 0.2777 0.7261 0.8697 0.173 Uiso 1 1 calc R
C34 C 0.2549(7) 0.7464(10) 0.7385(9) 0.192(8) Uiso 1 1 d .
H34A H 0.2356 0.7062 0.7321 0.249 Uiso 1 1 calc R
H34B H 0.2883 0.7344 0.7533 0.249 Uiso 1 1 calc R
H34C H 0.2490 0.7703 0.7009 0.249 Uiso 1 1 calc R
C35 C 0.2604(7) 0.8515(10) 0.8030(9) 0.209(9) Uiso 1 1 d .
H35A H 0.2406 0.8858 0.7785 0.272 Uiso 1 1 calc R
H35B H 0.2928 0.8561 0.8011 0.272 Uiso 1 1 calc R
H35C H 0.2602 0.8563 0.8442 0.272 Uiso 1 1 calc R
C36 C 0.2500(6) 0.6454(9) 0.8704(8) 0.169(6) Uiso 1 1 d .
H36A H 0.2226 0.6306 0.8383 0.220 Uiso 1 1 calc R
H36B H 0.2503 0.6230 0.9073 0.220 Uiso 1 1 calc R
H36C H 0.2789 0.6348 0.8604 0.220 Uiso 1 1 calc R
C37 C 0.2594(8) 0.7576(11) 0.9288(9) 0.207(9) Uiso 1 1 d .
H37A H 0.2441 0.7409 0.9574 0.270 Uiso 1 1 calc R
H37B H 0.2492 0.8031 0.9179 0.270 Uiso 1 1 calc R
H37C H 0.2937 0.7566 0.9467 0.270 Uiso 1 1 calc R
O41 O 0.0318(2) 0.7545(3) 0.6162(2) 0.0665(15) Uani 1 1 d .
O42 O -0.0472(2) 0.7367(3) 0.5865(2) 0.0617(14) Uani 1 1 d .
C41 C -0.0078(3) 0.7473(4) 0.5749(4) 0.061(2) Uani 1 1 d .
N4 N -0.0088(3) 0.7510(5) 0.5166(3) 0.084(2) Uani 1 1 d .
C42 C 0.0344(5) 0.7747(8) 0.5010(6) 0.127(5) Uani 1 1 d .
H42 H 0.0546 0.7898 0.5408 0.165 Uiso 1 1 calc R
C43 C -0.0518(5) 0.7295(8) 0.4665(5) 0.125(5) Uani 1 1 d .
H43 H -0.0381 0.7387 0.4334 0.163 Uiso 1 1 calc R
C44 C 0.0634(6) 0.7195(8) 0.4894(8) 0.154(6) Uiso 1 1 d .
H44A H 0.0626 0.7202 0.4476 0.200 Uiso 1 1 calc R
H44B H 0.0508 0.6775 0.4984 0.200 Uiso 1 1 calc R
H44C H 0.0960 0.7246 0.5145 0.200 Uiso 1 1 calc R
C45 C 0.0299(6) 0.8366(8) 0.4671(7) 0.156(6) Uiso 1 1 d .
H45A H 0.0455 0.8317 0.4362 0.202 Uiso 1 1 calc R
H45B H 0.0447 0.8726 0.4939 0.202 Uiso 1 1 calc R
H45C H -0.0035 0.8466 0.4488 0.202 Uiso 1 1 calc R
C46 C -0.0592(6) 0.6615(9) 0.4549(8) 0.172(7) Uiso 1 1 d .
H46A H -0.0345 0.6441 0.4393 0.224 Uiso 1 1 calc R
H46B H -0.0901 0.6547 0.4257 0.224 Uiso 1 1 calc R
H46C H -0.0582 0.6384 0.4918 0.224 Uiso 1 1 calc R
C47 C -0.0902(5) 0.7790(8) 0.4484(7) 0.142(5) Uiso 1 1 d .
H47A H -0.1064 0.7744 0.4059 0.185 Uiso 1 1 calc R
H47B H -0.0769 0.8235 0.4565 0.185 Uiso 1 1 calc R
H47C H -0.1127 0.7717 0.4709 0.185 Uiso 1 1 calc R
O51 O 0.1037(2) 0.8623(4) 0.6437(3) 0.083(2) Uani 1 1 d .
O52 O 0.0996(2) 0.9120(3) 0.7269(3) 0.0759(17) Uani 1 1 d .
C51 C 0.1131(3) 0.9128(6) 0.6795(5) 0.085(3) Uani 1 1 d .
N5 N 0.1367(3) 0.9655(6) 0.6662(5) 0.121(4) Uani 1 1 d .
C52 C 0.1576(6) 0.9668(11) 0.6150(7) 0.186(10) Uani 1 1 d .
H52 H 0.1766 1.0083 0.6192 0.242 Uiso 1 1 calc R
C53 C 0.1455(6) 1.0226(8) 0.7059(9) 0.175(9) Uani 1 1 d .
H53 H 0.1291 1.0129 0.7363 0.227 Uiso 1 1 calc R
C54 C 0.1907(7) 0.9115(10) 0.6175(9) 0.195(9) Uiso 1 1 d .
H54A H 0.1744 0.8760 0.5911 0.253 Uiso 1 1 calc R
H54B H 0.2021 0.8949 0.6583 0.253 Uiso 1 1 calc R
H54C H 0.2174 0.9271 0.6049 0.253 Uiso 1 1 calc R
C55 C 0.1150(6) 0.9746(9) 0.5565(8) 0.187(7) Uiso 1 1 d .
H55A H 0.1148 0.9375 0.5299 0.243 Uiso 1 1 calc R
H55B H 0.1184 1.0161 0.5367 0.243 Uiso 1 1 calc R
H55C H 0.0854 0.9753 0.5668 0.243 Uiso 1 1 calc R
C56 C 0.1983(6) 1.0322(9) 0.7411(8) 0.179(7) Uiso 1 1 d .
H56A H 0.2159 0.9922 0.7379 0.233 Uiso 1 1 calc R
H56B H 0.2012 1.0407 0.7829 0.233 Uiso 1 1 calc R
H56C H 0.2111 1.0698 0.7246 0.233 Uiso 1 1 calc R
C57 C 0.1236(8) 1.0857(12) 0.6757(11) 0.243(11) Uiso 1 1 d .
H57A H 0.1156 1.0803 0.6326 0.316 Uiso 1 1 calc R
H57B H 0.1461 1.1221 0.6882 0.316 Uiso 1 1 calc R
H57C H 0.0950 1.0956 0.6866 0.316 Uiso 1 1 calc R
O61 O 0.1008(2) 0.5790(3) 0.8359(3) 0.0743(17) Uani 1 1 d .
O62 O 0.1184(2) 0.6274(4) 0.9250(3) 0.0804(18) Uani 1 1 d .
C61 C 0.1194(3) 0.5756(5) 0.8930(6) 0.075(3) Uani 1 1 d .
N6 N 0.1397(3) 0.5185(4) 0.9205(5) 0.096(3) Uani 1 1 d .
C62 C 0.1362(5) 0.4581(6) 0.8823(8) 0.130(5) Uani 1 1 d .
H62 H 0.1160 0.4705 0.8418 0.169 Uiso 1 1 calc R
C63 C 0.1657(5) 0.5142(8) 0.9856(7) 0.145(6) Uani 1 1 d .
H63 H 0.1778 0.4679 0.9917 0.188 Uiso 1 1 calc R
C64 C 0.1111(6) 0.4003(9) 0.9029(8) 0.182(7) Uiso 1 1 d .
H64A H 0.1068 0.3639 0.8745 0.237 Uiso 1 1 calc R
H64B H 0.0803 0.4151 0.9052 0.237 Uiso 1 1 calc R
H64C H 0.1302 0.3853 0.9421 0.237 Uiso 1 1 calc R
C65 C 0.1851(6) 0.4392(8) 0.8760(7) 0.157(6) Uiso 1 1 d .
H65A H 0.1810 0.4179 0.8375 0.204 Uiso 1 1 calc R
H65B H 0.2010 0.4086 0.9078 0.204 Uiso 1 1 calc R
H65C H 0.2043 0.4791 0.8786 0.204 Uiso 1 1 calc R
C66 C 0.1330(7) 0.5202(10) 1.0239(9) 0.189(8) Uiso 1 1 d .
H66A H 0.1058 0.4910 1.0085 0.245 Uiso 1 1 calc R
H66B H 0.1221 0.5660 1.0233 0.245 Uiso 1 1 calc R
H66C H 0.1499 0.5075 1.0647 0.245 Uiso 1 1 calc R
C67 C 0.2092(6) 0.5568(9) 1.0012(8) 0.172(7) Uiso 1 1 d .
H67A H 0.2261 0.5504 0.9717 0.224 Uiso 1 1 calc R
H67B H 0.2297 0.5445 1.0405 0.224 Uiso 1 1 calc R
H67C H 0.2001 0.6033 1.0015 0.224 Uiso 1 1 calc R
C1H C 0.2714(14) 0.272(2) 0.0205(19) 0.341(19) Uiso 1 1 d .
C2H C 0.3095(18) 0.347(2) 0.087(2) 0.41(2) Uiso 1 1 d .
C3H C 0.2573(19) 0.321(3) 0.060(2) 0.43(3) Uiso 1 1 d .
C8H C 0.424(3) 0.286(4) 0.222(3) 0.59(5) Uiso 1 1 d .
C9H C 0.486(5) 0.264(3) 0.246(8) 0.56(5) Uiso 1 1 d .
C10H C 0.446(3) 0.225(3) 0.263(3) 0.41(3) Uiso 1 1 d .
C11H C 0.3986(19) 0.193(2) 0.271(2) 0.43(3) Uiso 1 1 d .
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'
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.1750
-1.00 0.00 0.00 0.1750
1.00 1.00 1.00 0.4000
-1.00 -1.00 -1.00 0.4000
1.00 -1.00 -1.00 0.4150
-1.00 1.00 1.00 0.4150
1.00 1.00 -1.00 0.2300
-1.00 -1.00 1.00 0.2300
1.00 -1.00 1.00 0.2400
-1.00 1.00 -1.00 0.2400
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
O12 Ho1 O41 81.7(2) 2_556 .
O12 Ho1 O31 158.1(2) 2_556 .
O41 Ho1 O31 119.9(2) . .
O12 Ho1 O51 97.8(2) 2_556 .
O41 Ho1 O51 80.4(2) . .
O31 Ho1 O51 83.6(2) . .
O12 Ho1 O52 80.5(2) 2_556 .
O41 Ho1 O52 130.0(2) . .
O31 Ho1 O52 82.1(2) . .
O51 Ho1 O52 56.5(3) . .
O12 Ho1 O11 83.11(17) 2_556 .
O41 Ho1 O11 137.75(18) . .
O31 Ho1 O11 82.28(18) . .
O51 Ho1 O11 140.8(2) . .
O52 Ho1 O11 85.4(2) . .
O12 Ho1 O21 111.38(17) 2_556 .
O41 Ho1 O21 78.57(19) . .
O31 Ho1 O21 78.85(18) . .
O51 Ho1 O21 140.7(2) . .
O52 Ho1 O21 151.2(2) . .
O11 Ho1 O21 70.86(16) . .
O12 Ho1 C51 89.8(3) 2_556 .
O41 Ho1 C51 106.1(3) . .
O31 Ho1 C51 81.1(2) . .
O51 Ho1 C51 28.3(3) . .
O52 Ho1 C51 28.2(3) . .
O11 Ho1 C51 113.0(3) . .
O21 Ho1 C51 158.8(2) . .
O12 Ho1 Ho2 107.14(13) 2_556 .
O41 Ho1 Ho2 113.63(15) . .
O31 Ho1 Ho2 69.15(14) . .
O51 Ho1 Ho2 152.68(16) . .
O52 Ho1 Ho2 116.26(18) . .
O11 Ho1 Ho2 36.82(11) . .
O21 Ho1 Ho2 36.10(11) . .
C51 Ho1 Ho2 138.5(2) . .
O22 Ho2 O42 82.20(19) 2_556 2_556
O22 Ho2 O32 159.9(2) 2_556 .
O42 Ho2 O32 117.7(2) 2_556 .
O22 Ho2 O62 99.5(2) 2_556 .
O42 Ho2 O62 80.4(2) 2_556 .
O32 Ho2 O62 82.8(2) . .
O22 Ho2 O61 79.1(2) 2_556 .
O42 Ho2 O61 128.2(2) 2_556 .
O32 Ho2 O61 86.0(2) . .
O62 Ho2 O61 56.2(2) . .
O22 Ho2 O21 82.88(17) 2_556 .
O42 Ho2 O21 139.66(18) 2_556 .
O32 Ho2 O21 82.51(18) . .
O62 Ho2 O21 139.1(2) . .
O61 Ho2 O21 84.9(2) . .
O22 Ho2 O11 109.67(17) 2_556 .
O42 Ho2 O11 79.89(18) 2_556 .
O32 Ho2 O11 78.02(17) . .
O62 Ho2 O11 141.9(2) . .
O61 Ho2 O11 151.9(2) . .
O21 Ho2 O11 70.34(16) . .
O22 Ho2 C61 88.6(2) 2_556 .
O42 Ho2 C61 104.5(3) 2_556 .
O32 Ho2 C61 84.3(2) . .
O62 Ho2 C61 28.1(3) . .
O61 Ho2 C61 28.1(3) . .
O21 Ho2 C61 112.4(3) . .
O11 Ho2 C61 161.7(2) . .
O22 Ho2 Ho1 105.82(13) 2_556 .
O42 Ho2 Ho1 115.29(14) 2_556 .
O32 Ho2 Ho1 68.94(14) . .
O62 Ho2 Ho1 151.57(16) . .
O61 Ho2 Ho1 116.21(17) . .
O21 Ho2 Ho1 36.17(12) . .
O11 Ho2 Ho1 36.21(11) . .
C61 Ho2 Ho1 138.9(2) . .
C11 O11 Ho1 123.9(4) . .
C11 O11 Ho2 127.4(4) . .
Ho1 O11 Ho2 106.97(18) . .
C11 O12 Ho1 143.9(5) . 2_556
O12 C11 O11 120.2(6) . .
O12 C11 N1 119.5(6) . .
O11 C11 N1 120.2(6) . .
C11 N1 C12 120.3(6) . .
C11 N1 C13 120.4(6) . .
C12 N1 C13 119.1(6) . .
N1 C12 C14 111.1(8) . .
N1 C12 C15 111.6(8) . .
C14 C12 C15 111.2(9) . .
N1 C13 C17 111.1(8) . .
N1 C13 C16 112.9(8) . .
C17 C13 C16 113.6(8) . .
C21 O21 Ho2 124.2(4) . .
C21 O21 Ho1 126.7(4) . .
Ho2 O21 Ho1 107.73(19) . .
C21 O22 Ho2 145.8(5) . 2_556
O22 C21 O21 120.2(7) . .
O22 C21 N2 120.3(7) . .
O21 C21 N2 119.5(7) . .
C21 N2 C22 120.9(7) . .
C21 N2 C23 120.4(7) . .
C22 N2 C23 118.4(7) . .
N2 C22 C24 112.2(9) . .
N2 C22 C25 110.2(8) . .
C24 C22 C25 111.8(9) . .
N2 C23 C27 113.4(8) . .
N2 C23 C26 110.3(9) . .
C27 C23 C26 114.1(9) . .
C31 O31 Ho1 137.7(5) . .
C31 O32 Ho2 138.1(5) . .
O32 C31 O31 124.6(7) . .
O32 C31 N3 118.3(8) . .
O31 C31 N3 117.1(8) . .
C31 N3 C32 120.6(8) . .
C31 N3 C33 119.0(8) . .
C32 N3 C33 120.4(8) . .
C35 C32 C34 129.3(15) . .
C35 C32 N3 114.7(13) . .
C34 C32 N3 113.7(13) . .
C37 C33 C36 131.7(16) . .
C37 C33 N3 116.4(13) . .
C36 C33 N3 111.1(13) . .
C41 O41 Ho1 145.7(5) . .
C41 O42 Ho2 140.5(5) . 2_556
O42 C41 O41 122.5(7) . .
O42 C41 N4 118.0(8) . .
O41 C41 N4 119.5(8) . .
C41 N4 C42 119.6(9) . .
C41 N4 C43 121.7(9) . .
C42 N4 C43 118.6(10) . .
C45 C42 C44 120.3(12) . .
C45 C42 N4 117.1(11) . .
C44 C42 N4 112.6(13) . .
C46 C43 C47 122.9(15) . .
C46 C43 N4 118.3(13) . .
C47 C43 N4 115.3(12) . .
C51 O51 Ho1 93.0(6) . .
C51 O52 Ho1 91.2(7) . .
O52 C51 O51 119.2(9) . .
O52 C51 N5 121.4(13) . .
O51 C51 N5 119.4(12) . .
O52 C51 Ho1 60.6(5) . .
O51 C51 Ho1 58.7(5) . .
N5 C51 Ho1 176.9(10) . .
C51 N5 C53 118.5(13) . .
C51 N5 C52 123.9(14) . .
C53 N5 C52 117.5(11) . .
C54 C52 N5 112.3(13) . .
C54 C52 C55 118(2) . .
N5 C52 C55 106.6(14) . .
N5 C53 C57 113.3(17) . .
N5 C53 C56 113.6(16) . .
C57 C53 C56 111.8(15) . .
C61 O61 Ho2 92.0(6) . .
C61 O62 Ho2 92.8(6) . .
O62 C61 O61 119.0(8) . .
O62 C61 N6 119.1(11) . .
O61 C61 N6 121.8(11) . .
O62 C61 Ho2 59.1(4) . .
O61 C61 Ho2 59.9(4) . .
N6 C61 Ho2 176.8(8) . .
C61 N6 C63 123.5(12) . .
C61 N6 C62 117.2(11) . .
C63 N6 C62 119.2(10) . .
N6 C62 C64 112.5(13) . .
N6 C62 C65 110.9(12) . .
C64 C62 C65 113.5(12) . .
N6 C63 C67 111.2(12) . .
N6 C63 C66 112.2(12) . .
C67 C63 C66 117.6(17) . .
C3H C1H C1H 115(5) . 7
C1H C3H C2H 93(4) . .
C10H C8H C9H 54(5) . .
C9H C9H C10H 140(10) 2_655 .
C9H C9H C8H 164(10) 2_655 .
C10H C9H C8H 56(6) . .
C9H C10H C8H 70(6) . .
C9H C10H C11H 169(9) . .
C8H C10H C11H 99(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O12 2.223(5) 2_556
Ho1 O41 2.239(6) .
Ho1 O31 2.264(5) .
Ho1 O51 2.298(6) .
Ho1 O52 2.342(6) .
Ho1 O11 2.364(4) .
Ho1 O21 2.371(5) .
Ho1 C51 2.687(10) .
Ho1 Ho2 3.8271(5) .
Ho2 O22 2.247(5) 2_556
Ho2 O42 2.262(5) 2_556
Ho2 O32 2.272(5) .
Ho2 O62 2.321(6) .
Ho2 O61 2.338(6) .
Ho2 O21 2.367(5) .
Ho2 O11 2.398(5) .
Ho2 C61 2.701(9) .
O11 C11 1.299(8) .
O12 C11 1.271(8) .
O12 Ho1 2.223(5) 2_556
C11 N1 1.338(9) .
N1 C12 1.475(10) .
N1 C13 1.492(10) .
C12 C14 1.510(13) .
C12 C15 1.513(13) .
C13 C17 1.517(14) .
C13 C16 1.520(13) .
O21 C21 1.308(8) .
O22 C21 1.258(8) .
O22 Ho2 2.247(5) 2_556
C21 N2 1.331(9) .
N2 C22 1.475(11) .
N2 C23 1.491(11) .
C22 C24 1.495(14) .
C22 C25 1.514(14) .
C23 C27 1.510(14) .
C23 C26 1.510(14) .
O31 C31 1.261(10) .
O32 C31 1.246(10) .
C31 N3 1.363(9) .
N3 C32 1.491(13) .
N3 C33 1.510(15) .
C32 C35 1.40(2) .
C32 C34 1.414(19) .
C33 C37 1.37(2) .
C33 C36 1.455(19) .
O41 C41 1.270(10) .
O42 C41 1.269(9) .
O42 Ho2 2.262(5) 2_556
C41 N4 1.344(10) .
N4 C42 1.485(14) .
N4 C43 1.495(14) .
C42 C45 1.441(18) .
C42 C44 1.456(18) .
C43 C46 1.38(2) .
C43 C47 1.452(17) .
O51 C51 1.278(13) .
O52 C51 1.270(12) .
C51 N5 1.337(12) .
N5 C53 1.43(2) .
N5 C52 1.48(2) .
C52 C54 1.45(2) .
C52 C55 1.55(2) .
C53 C57 1.48(2) .
C53 C56 1.52(2) .
O61 C61 1.273(12) .
O62 C61 1.272(12) .
C61 N6 1.347(11) .
N6 C63 1.473(17) .
N6 C62 1.475(17) .
C62 C64 1.509(18) .
C62 C65 1.523(17) .
C63 C67 1.476(19) .
C63 C66 1.49(2) .
C1H C3H 1.47(6) .
C1H C1H 1.59(7) 7
C2H C3H 1.55(6) .
C8H C10H 1.57(8) .
C8H C9H 1.79(14) .
C9H C9H 0.8(3) 2_655
C9H C10H 1.54(13) .
C10H C11H 1.58(7) .
