#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:11:07 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/23/7232346.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_7232346
loop_
_publ_author_name
'You, Li-Xin'
'Xie, Shi-Yu'
'Xia, Cheng-Cai'
'Wang, Shu-Ju'
'Xiong, Gang'
'He, Yong-Ke'
'Dragutan, Ileana'
'Dragutan, Valerian'
'Fedin, Vladimir P.'
'Sun, Ya-Guang'
_publ_section_title
;
 Unprecedented homochiral 3D lanthanide coordination polymers with
 triple-stranded helical architecture constructed from a rigid achiral
 aryldicarboxylate ligand
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1758
_journal_paper_doi               10.1039/C8CE01242C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C42 H30 Ho2 N6 O14, 4(O)'
_chemical_formula_sum            'C42 H42 Ho2 N6 O18'
_chemical_formula_weight         1248.68
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5720(6)
_cell_length_b                   17.5720(6)
_cell_length_c                   14.5303(11)
_cell_measurement_reflns_used    12973
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4486.6(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 16.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 50.1057
              2theta: 29.8529
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 16.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 50.1057
              2theta: 29.8529
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 16.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 50.1057
              2theta: 29.8529
;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.055979
_diffrn_orient_matrix_UB_12      -0.002442
_diffrn_orient_matrix_UB_13      -0.009952
_diffrn_orient_matrix_UB_21      -0.009744
_diffrn_orient_matrix_UB_22      -0.004415
_diffrn_orient_matrix_UB_23      0.055894
_diffrn_orient_matrix_UB_31      -0.003834
_diffrn_orient_matrix_UB_32      0.068551
_diffrn_orient_matrix_UB_33      0.004746
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45851
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         3.034
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.585
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 4381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0312
_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)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                9855
_reflns_number_total             10325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01242c2.cif
_cod_data_source_block           whlho
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232339--7232346.cif.
;
_cod_original_cell_volume        4486.6(5)
_cod_database_code               7232346
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C23(H23A,H23B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C34(H34), C36(H36), C39(H39), C42(H42), C41(H41), C40(H40),
 C20(H20), C22(H22), C25(H25), N3(H3), C17(H17), C28(H28), C27(H27), C26(H26),
 N5(H5), C8(H8), C3(H3A), C6(H6), C13(H13), C11(H11), C12(H12), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
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
Ho1 Ho 0.46769(2) 0.62064(2) 0.12811(2) 0.01829(8) Uani 1 1 d .
Ho2 Ho 0.90620(2) 0.91270(2) 0.26877(2) 0.02224(8) Uani 1 1 d .
O1 O 0.9414(3) 1.0346(3) 0.2934(4) 0.0330(13) Uani 1 1 d .
O6 O 0.7831(3) 0.9688(3) 0.3056(4) 0.0327(13) Uani 1 1 d .
O4 O 1.0705(4) 1.1376(3) -0.0870(4) 0.0371(14) Uani 1 1 d .
O9 O 0.4091(3) 0.6221(3) 0.2698(4) 0.0302(11) Uani 1 1 d .
O2 O 0.9570(3) 1.1364(3) 0.3795(4) 0.0340(12) Uani 1 1 d .
O12 O 0.3541(3) 0.5299(3) 0.7415(3) 0.0293(12) Uani 1 1 d .
O13 O 0.9216(3) 0.7976(3) 0.1872(4) 0.0397(15) Uani 1 1 d .
O5 O 0.7876(3) 0.8465(3) 0.2748(4) 0.0312(12) Uani 1 1 d .
O3 O 1.0937(4) 1.0343(3) -0.0057(4) 0.0399(15) Uani 1 1 d .
O8 O 0.4575(3) 0.7611(3) 0.1401(4) 0.0297(12) Uani 1 1 d .
O7 O 0.5601(3) 0.7041(3) 0.1901(4) 0.0285(12) Uani 1 1 d .
O14 O 0.3586(3) 0.6609(3) 0.0525(4) 0.0281(12) Uani 1 1 d .
O11 O 0.4370(3) 0.4636(3) 0.6599(4) 0.0302(12) Uani 1 1 d .
C19 C 0.5226(4) 0.7653(4) 0.1737(5) 0.0217(14) Uani 1 1 d .
C15 C 0.7501(4) 0.9077(4) 0.2802(5) 0.0254(15) Uani 1 1 d .
O10 O 0.5077(3) 0.5919(3) 0.3569(4) 0.0306(13) Uani 1 1 d .
C29 C 0.4377(4) 0.6044(4) 0.3450(5) 0.0220(15) Uani 1 1 d .
C30 C 0.3853(4) 0.5981(4) 0.4279(5) 0.0203(14) Uani 1 1 d .
C32 C 0.3619(4) 0.5564(4) 0.5822(4) 0.0196(14) Uani 1 1 d .
C31 C 0.4092(4) 0.5605(4) 0.5058(5) 0.0219(14) Uani 1 1 d .
H31 H 0.456977 0.537760 0.507341 0.026 Uiso 1 1 calc R
C34 C 0.2898(4) 0.5917(5) 0.5800(5) 0.0264(16) Uani 1 1 d .
H34 H 0.258540 0.590481 0.631681 0.032 Uiso 1 1 calc R
C36 C 0.3135(4) 0.6306(4) 0.4248(5) 0.0271(16) Uani 1 1 d .
H36 H 0.297107 0.654430 0.371121 0.032 Uiso 1 1 calc R
C35 C 0.2657(4) 0.6281(5) 0.5007(5) 0.0287(17) Uani 1 1 d .
N1 N 0.1924(4) 0.6601(5) 0.4945(5) 0.048(2) Uani 1 1 d .
H1 H 0.168313 0.639106 0.449652 0.058 Uiso 1 1 d R
C39 C 0.1726(6) 0.7022(6) 0.7353(7) 0.051(3) Uani 1 1 d .
H39 H 0.162867 0.652122 0.752311 0.061 Uiso 1 1 calc R
C38 C 0.1673(5) 0.7237(6) 0.6443(6) 0.041(2) Uani 1 1 d .
C42 C 0.1821(6) 0.7987(6) 0.6241(8) 0.054(3) Uani 1 1 d .
H42 H 0.178484 0.815444 0.563574 0.065 Uiso 1 1 calc R
C37 C 0.1422(5) 0.6665(6) 0.5723(6) 0.043(2) Uani 1 1 d .
H37A H 0.137864 0.616946 0.601197 0.051 Uiso 1 1 calc R
H37B H 0.092093 0.680760 0.550367 0.051 Uiso 1 1 calc R
N2 N 0.2086(5) 0.8282(5) 0.7816(6) 0.051(2) Uani 1 1 d .
C41 C 0.2024(7) 0.8497(7) 0.6928(8) 0.061(3) Uani 1 1 d .
H41 H 0.212035 0.900096 0.677072 0.073 Uiso 1 1 calc R
C40 C 0.1925(6) 0.7556(6) 0.8015(7) 0.052(3) Uani 1 1 d .
H40 H 0.194830 0.740181 0.862629 0.063 Uiso 1 1 calc R
C21 C 0.5575(5) 0.9782(4) 0.1955(7) 0.0307(17) Uani 1 1 d .
C18 C 0.5596(4) 0.8400(4) 0.1955(5) 0.0215(14) Uani 1 1 d .
C20 C 0.5225(5) 0.9074(4) 0.1770(6) 0.0312(18) Uani 1 1 d .
H20 H 0.473770 0.906309 0.152032 0.037 Uiso 1 1 calc R
C16 C 0.6695(4) 0.9094(4) 0.2475(5) 0.0261(16) Uani 1 1 d .
C22 C 0.6322(5) 0.9776(4) 0.2299(5) 0.0295(17) Uani 1 1 d .
H22 H 0.657068 1.023405 0.240963 0.035 Uiso 1 1 calc R
C25 C 0.5615(6) 1.1337(5) 0.3414(7) 0.049(3) Uani 1 1 d .
H25 H 0.541382 1.085239 0.349900 0.059 Uiso 1 1 calc R
N3 N 0.5151(5) 1.0439(4) 0.1810(6) 0.051(2) Uani 1 1 d .
H3 H 0.466238 1.040402 0.180106 0.061 Uiso 1 1 calc R
C24 C 0.5707(5) 1.1619(5) 0.2531(7) 0.044(2) Uani 1 1 d .
C23 C 0.5495(7) 1.1178(5) 0.1672(7) 0.055(3) Uani 1 1 d .
H23A H 0.514546 1.148665 0.131432 0.066 Uiso 1 1 calc R
H23B H 0.595120 1.111041 0.130550 0.066 Uiso 1 1 calc R
C17 C 0.6335(4) 0.8400(4) 0.2315(5) 0.0244(15) Uani 1 1 d .
H17 H 0.658107 0.794384 0.244591 0.029 Uiso 1 1 calc R
N4 N 0.6130(5) 1.2456(5) 0.4094(6) 0.054(2) Uani 1 1 d .
C28 C 0.6019(6) 1.2345(5) 0.2457(7) 0.046(2) Uani 1 1 d .
H28 H 0.609040 1.256656 0.188246 0.055 Uiso 1 1 calc R
C27 C 0.6220(6) 1.2733(6) 0.3245(8) 0.052(3) Uani 1 1 d .
H27 H 0.643136 1.321541 0.318145 0.063 Uiso 1 1 calc R
C26 C 0.5821(7) 1.1768(6) 0.4170(8) 0.060(3) Uani 1 1 d .
H26 H 0.573973 1.156918 0.475479 0.072 Uiso 1 1 calc R
C33 C 0.3857(4) 0.5133(4) 0.6663(5) 0.0204(14) Uani 1 1 d .
C1 C 0.9630(4) 1.1022(4) 0.3043(5) 0.0236(15) Uani 1 1 d .
C5 C 1.0740(4) 1.1025(4) -0.0131(5) 0.0251(16) Uani 1 1 d .
N5 N 1.0614(5) 1.3382(4) 0.1739(6) 0.049(2) Uani 1 1 d .
H5 H 1.038219 1.362426 0.216930 0.059 Uiso 1 1 calc R
C2 C 0.9999(4) 1.1431(4) 0.2272(5) 0.0218(14) Uani 1 1 d .
C4 C 1.0522(4) 1.1446(4) 0.0731(5) 0.0224(14) Uani 1 1 d .
C8 C 1.0151(4) 1.2214(4) 0.2352(5) 0.0259(16) Uani 1 1 d .
H8 H 1.003110 1.246822 0.289426 0.031 Uiso 1 1 calc R
C3 C 1.0204(4) 1.1046(4) 0.1463(5) 0.0243(15) Uani 1 1 d .
H3A H 1.012794 1.052319 0.141650 0.029 Uiso 1 1 calc R
C6 C 1.0646(4) 1.2225(4) 0.0798(5) 0.0252(16) Uani 1 1 d .
H6 H 1.083944 1.249171 0.029780 0.030 Uiso 1 1 calc R
C7 C 1.0478(5) 1.2610(4) 0.1625(5) 0.0275(16) Uani 1 1 d .
C10 C 1.1340(6) 1.4556(5) 0.1558(7) 0.041(2) Uani 1 1 d .
N6 N 1.1716(6) 1.5977(5) 0.2238(6) 0.057(2) Uani 1 1 d .
C13 C 1.2239(6) 1.5465(7) 0.2040(8) 0.061(3) Uani 1 1 d .
H13 H 1.274701 1.559461 0.212557 0.073 Uiso 1 1 calc R
C11 C 1.0779(6) 1.5073(6) 0.1773(8) 0.051(3) Uani 1 1 d .
H11 H 1.026794 1.495224 0.169596 0.061 Uiso 1 1 calc R
C9 C 1.1139(7) 1.3787(5) 0.1149(8) 0.060(3) Uani 1 1 d .
H9A H 1.091067 1.385787 0.054717 0.072 Uiso 1 1 calc R
H9B H 1.159906 1.348789 0.107116 0.072 Uiso 1 1 calc R
C12 C 1.1000(7) 1.5783(6) 0.2110(8) 0.055(3) Uani 1 1 d .
H12 H 1.062300 1.613635 0.225016 0.066 Uiso 1 1 calc R
C14 C 1.2077(6) 1.4764(6) 0.1721(8) 0.056(3) Uani 1 1 d .
H14 H 1.246848 1.441985 0.161200 0.067 Uiso 1 1 calc R
O15 O 0.8210(5) 0.7036(5) 0.3869(7) 0.086(3) Uani 1 1 d .
O17 O 0.7679(6) 0.9189(6) 0.6428(9) 0.109(4) Uani 1 1 d .
O16 O 0.7491(5) 0.8028(7) 0.5271(9) 0.109(4) Uani 1 1 d .
O18 O 0.6479(5) 1.0194(6) 0.6270(9) 0.110(4) Uani 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'
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
O9 Ho1 O12 168.1(2) . 4_564
O9 Ho1 O8 83.9(2) . .
O9 Ho1 O7 87.70(19) . .
O9 Ho1 O14 92.90(19) . .
O9 Ho1 C19 86.1(2) . .
O12 Ho1 O8 84.4(2) 4_564 .
O12 Ho1 O7 83.28(19) 4_564 .
O12 Ho1 O14 85.71(19) 4_564 .
O12 Ho1 C19 82.3(2) 4_564 .
O8 Ho1 C19 26.42(18) . .
O7 Ho1 O8 53.58(16) . .
O7 Ho1 C19 27.18(19) . .
O14 Ho1 O8 70.74(17) . .
O14 Ho1 O7 123.94(18) . .
O14 Ho1 C19 96.87(19) . .
O11 Ho1 O9 98.9(2) 3_664 .
O11 Ho1 O12 87.2(2) 3_664 4_564
O11 Ho1 O8 133.15(18) 3_664 .
O11 Ho1 O7 79.69(18) 3_664 .
O11 Ho1 O14 154.16(19) 3_664 .
O11 Ho1 C19 106.7(2) 3_664 .
O10 Ho1 O9 85.7(2) 2_654 .
O10 Ho1 O12 105.7(2) 2_654 4_564
O10 Ho1 O8 147.99(19) 2_654 .
O10 Ho1 O7 155.79(18) 2_654 .
O10 Ho1 O14 79.69(18) 2_654 .
O10 Ho1 O11 78.39(19) 2_654 3_664
O10 Ho1 C19 170.9(2) 2_654 .
O1 Ho2 O6 79.89(19) . .
O1 Ho2 O4 99.8(2) . 3_775
O1 Ho2 O2 84.7(2) . 2_754
O1 Ho2 O13 149.5(2) . .
O1 Ho2 O5 134.0(2) . .
O1 Ho2 O3 78.5(2) . 4_575
O1 Ho2 C15 107.1(2) . .
O6 Ho2 C15 27.64(19) . .
O4 Ho2 O6 96.5(2) 3_775 .
O4 Ho2 O13 96.2(2) 3_775 .
O4 Ho2 O5 86.3(2) 3_775 .
O4 Ho2 C15 96.3(2) 3_775 .
O2 Ho2 O6 76.5(2) 2_754 .
O2 Ho2 O4 171.0(2) 2_754 3_775
O2 Ho2 O13 83.4(2) 2_754 .
O2 Ho2 O5 85.0(2) 2_754 .
O2 Ho2 C15 74.8(2) 2_754 .
O13 Ho2 O6 123.98(19) . .
O13 Ho2 O5 72.60(19) . .
O13 Ho2 C15 96.7(2) . .
O5 Ho2 O6 54.15(17) . .
O5 Ho2 C15 27.33(19) . .
O3 Ho2 O6 158.4(2) 4_575 .
O3 Ho2 O4 87.0(2) 4_575 3_775
O3 Ho2 O2 101.6(2) 4_575 2_754
O3 Ho2 O13 76.5(2) 4_575 .
O3 Ho2 O5 147.4(2) 4_575 .
O3 Ho2 C15 172.8(2) 4_575 .
C1 O1 Ho2 177.6(5) . .
C15 O6 Ho2 89.9(4) . .
C5 O4 Ho2 125.9(5) . 3_774
C29 O9 Ho1 127.1(5) . .
C1 O2 Ho2 130.0(5) . 4_575
C33 O12 Ho1 123.5(5) . 2_655
C15 O5 Ho2 92.5(4) . .
C5 O3 Ho2 160.8(6) . 2_754
C19 O8 Ho1 91.1(4) . .
C19 O7 Ho1 95.5(4) . .
C33 O11 Ho1 172.1(5) . 3_665
O8 C19 Ho1 62.4(4) . .
O8 C19 O7 119.7(6) . .
O8 C19 C18 122.2(6) . .
O7 C19 Ho1 57.4(3) . .
O7 C19 C18 118.1(6) . .
C18 C19 Ho1 174.4(5) . .
O6 C15 Ho2 62.4(4) . .
O6 C15 C16 120.5(7) . .
O5 C15 Ho2 60.2(4) . .
O5 C15 O6 119.8(7) . .
O5 C15 C16 119.4(6) . .
C16 C15 Ho2 157.8(5) . .
C29 O10 Ho1 162.4(5) . 4_565
O9 C29 O10 123.9(7) . .
O9 C29 C30 118.0(6) . .
O10 C29 C30 118.0(6) . .
C31 C30 C29 120.2(6) . .
C31 C30 C36 120.1(6) . .
C36 C30 C29 119.7(6) . .
C31 C32 C34 119.8(6) . .
C31 C32 C33 120.7(6) . .
C34 C32 C33 119.4(6) . .
C30 C31 C32 120.0(6) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C32 C34 H34 120.1 . .
C35 C34 C32 119.8(6) . .
C35 C34 H34 120.1 . .
C30 C36 H36 119.6 . .
C35 C36 C30 120.8(7) . .
C35 C36 H36 119.6 . .
C34 C35 C36 119.5(6) . .
C34 C35 N1 121.2(7) . .
C36 C35 N1 119.3(7) . .
C35 N1 H1 109.2 . .
C35 N1 C37 122.7(7) . .
C37 N1 H1 109.1 . .
C38 C39 H39 120.1 . .
C38 C39 C40 119.8(10) . .
C40 C39 H39 120.1 . .
C39 C38 C37 120.0(9) . .
C42 C38 C39 117.0(10) . .
C42 C38 C37 122.9(9) . .
C38 C42 H42 119.5 . .
C38 C42 C41 121.0(11) . .
C41 C42 H42 119.5 . .
N1 C37 C38 114.6(8) . .
N1 C37 H37A 108.6 . .
N1 C37 H37B 108.6 . .
C38 C37 H37A 108.6 . .
C38 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C40 N2 C41 117.1(10) . .
C42 C41 H41 119.1 . .
N2 C41 C42 121.8(11) . .
N2 C41 H41 119.1 . .
C39 C40 H40 118.4 . .
N2 C40 C39 123.3(9) . .
N2 C40 H40 118.4 . .
C22 C21 C20 117.9(7) . .
N3 C21 C20 117.9(7) . .
N3 C21 C22 124.1(7) . .
C20 C18 C19 120.4(6) . .
C20 C18 C17 120.8(7) . .
C17 C18 C19 118.8(6) . .
C21 C20 H20 119.6 . .
C18 C20 C21 120.9(7) . .
C18 C20 H20 119.6 . .
C22 C16 C15 121.4(7) . .
C22 C16 C17 120.7(7) . .
C17 C16 C15 117.8(7) . .
C21 C22 H22 119.6 . .
C16 C22 C21 120.8(7) . .
C16 C22 H22 119.6 . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C26 C25 C24 120.6(9) . .
C21 N3 H3 118.6 . .
C21 N3 C23 122.9(9) . .
C23 N3 H3 118.6 . .
C25 C24 C23 123.4(8) . .
C25 C24 C28 116.4(9) . .
C28 C24 C23 120.2(9) . .
N3 C23 C24 116.6(9) . .
N3 C23 H23A 108.1 . .
N3 C23 H23B 108.1 . .
C24 C23 H23A 108.1 . .
C24 C23 H23B 108.1 . .
H23A C23 H23B 107.3 . .
C18 C17 H17 120.6 . .
C16 C17 C18 118.9(7) . .
C16 C17 H17 120.6 . .
C26 N4 C27 117.1(9) . .
C24 C28 H28 120.3 . .
C27 C28 C24 119.4(10) . .
C27 C28 H28 120.3 . .
N4 C27 C28 123.8(9) . .
N4 C27 H27 118.1 . .
C28 C27 H27 118.1 . .
C25 C26 H26 118.7 . .
N4 C26 C25 122.6(10) . .
N4 C26 H26 118.7 . .
O12 C33 O11 122.7(7) . .
O12 C33 C32 117.9(6) . .
O11 C33 C32 119.4(6) . .
O1 C1 O2 122.6(7) . .
O1 C1 C2 119.7(7) . .
O2 C1 C2 117.7(7) . .
O4 C5 O3 124.4(7) . .
O4 C5 C4 117.6(7) . .
O3 C5 C4 118.0(7) . .
C7 N5 H5 119.3 . .
C7 N5 C9 121.3(7) . .
C9 N5 H5 119.3 . .
C8 C2 C1 119.7(7) . .
C3 C2 C1 120.8(6) . .
C3 C2 C8 119.5(7) . .
C3 C4 C5 119.3(6) . .
C6 C4 C5 120.2(6) . .
C6 C4 C3 120.5(6) . .
C2 C8 H8 119.8 . .
C7 C8 C2 120.4(7) . .
C7 C8 H8 119.8 . .
C2 C3 H3A 120.0 . .
C4 C3 C2 119.9(7) . .
C4 C3 H3A 120.0 . .
C4 C6 H6 120.0 . .
C4 C6 C7 120.0(7) . .
C7 C6 H6 120.0 . .
N5 C7 C8 118.0(7) . .
N5 C7 C6 122.4(7) . .
C8 C7 C6 119.6(7) . .
C11 C10 C9 120.7(9) . .
C14 C10 C11 117.5(9) . .
C14 C10 C9 121.8(10) . .
C12 N6 C13 117.3(9) . .
N6 C13 H13 118.2 . .
N6 C13 C14 123.5(10) . .
C14 C13 H13 118.2 . .
C10 C11 H11 120.9 . .
C10 C11 C12 118.2(10) . .
C12 C11 H11 120.9 . .
N5 C9 C10 110.7(8) . .
N5 C9 H9A 109.5 . .
N5 C9 H9B 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
N6 C12 C11 123.1(10) . .
N6 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
C10 C14 H14 119.8 . .
C13 C14 C10 120.4(11) . .
C13 C14 H14 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O9 2.303(5) .
Ho1 O12 2.309(5) 4_564
Ho1 O8 2.481(5) .
Ho1 O7 2.367(5) .
Ho1 O14 2.320(5) .
Ho1 O11 2.281(5) 3_664
Ho1 C19 2.798(7) .
Ho1 O10 2.266(5) 2_654
Ho2 O1 2.258(5) .
Ho2 O6 2.437(6) .
Ho2 O4 2.311(5) 3_775
Ho2 O2 2.293(6) 2_754
Ho2 O13 2.360(6) .
Ho2 O5 2.388(5) .
Ho2 O3 2.281(6) 4_575
Ho2 C15 2.749(7) .
O1 C1 1.256(9) .
O6 C15 1.275(9) .
O4 C5 1.239(9) .
O9 C29 1.242(9) .
O2 C1 1.252(10) .
O12 C33 1.261(9) .
O5 C15 1.263(9) .
O3 C5 1.252(9) .
O8 C19 1.245(8) .
O7 C19 1.284(8) .
O11 C33 1.260(9) .
C19 C18 1.500(10) .
C15 C16 1.495(10) .
O10 C29 1.261(9) .
C29 C30 1.519(9) .
C30 C31 1.377(9) .
C30 C36 1.387(10) .
C32 C31 1.388(9) .
C32 C34 1.411(9) .
C32 C33 1.497(9) .
C31 H31 0.9300 .
C34 H34 0.9300 .
C34 C35 1.385(10) .
C36 H36 0.9300 .
C36 C35 1.387(10) .
C35 N1 1.408(9) .
N1 H1 0.8599 .
N1 C37 1.438(11) .
C39 H39 0.9300 .
C39 C38 1.378(13) .
C39 C40 1.389(14) .
C38 C42 1.375(14) .
C38 C37 1.516(14) .
C42 H42 0.9300 .
C42 C41 1.388(16) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
N2 C41 1.350(14) .
N2 C40 1.338(13) .
C41 H41 0.9300 .
C40 H40 0.9300 .
C21 C20 1.413(11) .
C21 C22 1.405(11) .
C21 N3 1.390(10) .
C18 C20 1.379(10) .
C18 C17 1.399(10) .
C20 H20 0.9300 .
C16 C22 1.390(11) .
C16 C17 1.393(10) .
C22 H22 0.9300 .
C25 H25 0.9300 .
C25 C24 1.385(14) .
C25 C26 1.383(14) .
N3 H3 0.8600 .
N3 C23 1.447(12) .
C24 C23 1.515(13) .
C24 C28 1.393(12) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C17 H17 0.9300 .
N4 C27 1.336(14) .
N4 C26 1.329(13) .
C28 H28 0.9300 .
C28 C27 1.378(14) .
C27 H27 0.9300 .
C26 H26 0.9300 .
C1 C2 1.481(10) .
C5 C4 1.505(10) .
N5 H5 0.8600 .
N5 C7 1.387(10) .
N5 C9 1.446(11) .
C2 C8 1.406(10) .
C2 C3 1.404(10) .
C4 C3 1.393(10) .
C4 C6 1.388(10) .
C8 H8 0.9300 .
C8 C7 1.390(10) .
C3 H3A 0.9300 .
C6 H6 0.9300 .
C6 C7 1.410(10) .
C10 C11 1.376(14) .
C10 C9 1.518(12) .
C10 C14 1.367(14) .
N6 C13 1.317(14) .
N6 C12 1.318(14) .
C13 H13 0.9300 .
C13 C14 1.346(15) .
C11 H11 0.9300 .
C11 C12 1.395(14) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C12 H12 0.9300 .
C14 H14 0.9300 .
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
Ho1 O9 C29 O10 9.7(11) .
Ho1 O9 C29 C30 -170.9(4) .
Ho1 O12 C33 O11 -3.8(10) 2_655
Ho1 O12 C33 C32 177.9(4) 2_655
Ho1 O8 C19 O7 -3.3(7) .
Ho1 O8 C19 C18 176.3(6) .
Ho1 O7 C19 O8 3.5(7) .
Ho1 O7 C19 C18 -176.2(5) .
Ho1 O10 C29 O9 -103.4(16) 4_565
Ho1 O10 C29 C30 77.3(18) 4_565
Ho2 O6 C15 O5 19.0(7) .
Ho2 O6 C15 C16 -154.8(6) .
Ho2 O4 C5 O3 2.8(11) 3_774
Ho2 O4 C5 C4 -176.5(5) 3_774
Ho2 O2 C1 O1 2.5(11) 4_575
Ho2 O2 C1 C2 -175.1(5) 4_575
Ho2 O5 C15 O6 -19.4(7) .
Ho2 O5 C15 C16 154.4(6) .
Ho2 O3 C5 O4 -109.4(17) 2_754
Ho2 O3 C5 C4 70(2) 2_754
Ho2 C15 C16 C22 -80.8(16) .
Ho2 C15 C16 C17 96.7(14) .
O1 C1 C2 C8 171.7(7) .
O1 C1 C2 C3 -8.8(11) .
O6 C15 C16 C22 10.4(11) .
O6 C15 C16 C17 -172.1(7) .
O4 C5 C4 C3 149.6(7) .
O4 C5 C4 C6 -31.2(11) .
O9 C29 C30 C31 163.3(7) .
O9 C29 C30 C36 -17.0(10) .
O2 C1 C2 C8 -10.5(11) .
O2 C1 C2 C3 169.0(7) .
O5 C15 C16 C22 -163.5(7) .
O5 C15 C16 C17 14.0(11) .
O3 C5 C4 C3 -29.7(11) .
O3 C5 C4 C6 149.5(7) .
O8 C19 C18 C20 -1.3(11) .
O8 C19 C18 C17 -178.8(7) .
O7 C19 C18 C20 178.3(7) .
O7 C19 C18 C17 0.8(10) .
C19 C18 C20 C21 -178.7(8) .
C19 C18 C17 C16 176.7(7) .
C15 C16 C22 C21 177.3(8) .
C15 C16 C17 C18 -176.1(7) .
O10 C29 C30 C31 -17.3(10) .
O10 C29 C30 C36 162.4(7) .
C29 C30 C31 C32 178.4(6) .
C29 C30 C36 C35 -177.6(7) .
C30 C36 C35 C34 -0.9(13) .
C30 C36 C35 N1 -178.4(8) .
C32 C34 C35 C36 -1.1(13) .
C32 C34 C35 N1 176.3(8) .
C31 C30 C36 C35 2.2(12) .
C31 C32 C34 C35 1.9(12) .
C31 C32 C33 O12 158.4(7) .
C31 C32 C33 O11 -20.0(10) .
C34 C32 C31 C30 -0.7(11) .
C34 C32 C33 O12 -23.2(10) .
C34 C32 C33 O11 158.3(7) .
C34 C35 N1 C37 8.7(14) .
C36 C30 C31 C32 -1.3(11) .
C36 C35 N1 C37 -173.8(9) .
C35 N1 C37 C38 69.2(12) .
C39 C38 C42 C41 0.8(14) .
C39 C38 C37 N1 -127.8(9) .
C38 C39 C40 N2 -1.2(16) .
C38 C42 C41 N2 0.1(16) .
C42 C38 C37 N1 55.2(11) .
C37 C38 C42 C41 177.8(9) .
C41 N2 C40 C39 2.1(16) .
C40 C39 C38 C42 -0.2(14) .
C40 C39 C38 C37 -177.4(9) .
C40 N2 C41 C42 -1.5(16) .
C21 N3 C23 C24 -84.2(13) .
C20 C21 C22 C16 -1.8(13) .
C20 C21 N3 C23 -158.7(9) .
C20 C18 C17 C16 -0.8(11) .
C22 C21 C20 C18 2.5(13) .
C22 C21 N3 C23 23.1(15) .
C22 C16 C17 C18 1.4(11) .
C25 C24 C23 N3 2.7(15) .
C25 C24 C28 C27 0.5(15) .
N3 C21 C20 C18 -175.8(8) .
N3 C21 C22 C16 176.4(9) .
C24 C25 C26 N4 -1.8(18) .
C24 C28 C27 N4 -0.5(17) .
C23 C24 C28 C27 -178.9(10) .
C17 C18 C20 C21 -1.2(12) .
C17 C16 C22 C21 -0.1(12) .
C28 C24 C23 N3 -178.0(9) .
C27 N4 C26 C25 1.8(17) .
C26 C25 C24 C23 180.0(11) .
C26 C25 C24 C28 0.6(16) .
C26 N4 C27 C28 -0.6(17) .
C33 C32 C31 C30 177.7(6) .
C33 C32 C34 C35 -176.4(7) .
C1 C2 C8 C7 -178.3(7) .
C1 C2 C3 C4 177.4(7) .
C5 C4 C3 C2 179.9(7) .
C5 C4 C6 C7 -176.6(7) .
C2 C8 C7 N5 179.9(8) .
C2 C8 C7 C6 1.1(12) .
C4 C6 C7 N5 177.9(8) .
C4 C6 C7 C8 -3.5(12) .
C8 C2 C3 C4 -3.1(11) .
C3 C2 C8 C7 2.1(11) .
C3 C4 C6 C7 2.5(12) .
C6 C4 C3 C2 0.8(11) .
C7 N5 C9 C10 -165.5(9) .
C10 C11 C12 N6 -0.6(17) .
N6 C13 C14 C10 2.0(19) .
C13 N6 C12 C11 -0.5(17) .
C11 C10 C9 N5 -56.2(14) .
C11 C10 C14 C13 -3.1(17) .
C9 N5 C7 C8 161.9(10) .
C9 N5 C7 C6 -19.4(15) .
C9 C10 C11 C12 -177.2(10) .
C9 C10 C14 C13 176.5(11) .
C12 N6 C13 C14 -0.2(18) .
C14 C10 C11 C12 2.4(15) .
C14 C10 C9 N5 124.2(11) .
