#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:05:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059458.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_7059458
loop_
_publ_author_name
'Gao, Wei'
'Zhou, Ai-Mei'
'Wei, Han'
'Wang, Cui-Li'
'Liu, Jie-Ping'
'Zhang, Xiu-Mei'
_publ_section_title
;
 Water-stable LnIII-based coordination polymers displaying slow magnetic
 relaxation and luminescence sensing properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6747
_journal_page_last               6759
_journal_paper_doi               10.1039/D0NJ00828A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C42 H34 Ho2 N4 O19'
_chemical_formula_weight         1228.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.070(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.010(5)
_cell_length_b                   13.588(4)
_cell_length_c                   23.465(5)
_cell_measurement_reflns_used    8701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.33
_cell_volume                     4278(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26645
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.071
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2399
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0281
_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)+(0.0222P)²+1.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8202
_reflns_number_total             9801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00828a2.cif
_cod_data_source_block           6
_cod_depositor_comments
;Adding full bibliography for 7059455--7059460.cif.

 Adding full bibliography for 7059455--7059460.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059458
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.753
loop_
_space_group_symop_operation_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_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 -0.00011(2) 0.10184(2) 0.15817(2) 0.01753(5) Uani 1 1 d . . . . .
Ho2 Ho 0.18166(2) 0.32379(2) 0.25561(2) 0.01973(5) Uani 1 1 d . . . . .
O1 O 0.27066(18) 0.20078(19) 0.34521(13) 0.0297(6) Uani 1 1 d . . . . .
O2 O 0.11799(18) 0.15756(18) 0.26767(12) 0.0263(6) Uani 1 1 d . . . . .
O3 O -0.01282(19) -0.1549(2) 0.31247(14) 0.0393(7) Uani 1 1 d . . . . .
O4 O 0.09804(19) -0.25583(19) 0.39261(14) 0.0334(6) Uani 1 1 d . . . . .
O5 O 0.40537(18) -0.0442(2) 0.53312(13) 0.0384(7) Uani 1 1 d . . . . .
O6 O 0.1661(2) 0.49236(19) 0.26641(15) 0.0378(7) Uani 1 1 d . . . . .
O7 O 0.07710(19) 0.59568(18) 0.28518(13) 0.0291(6) Uani 1 1 d . . . . .
O8 O 0.02608(19) 0.93320(18) 0.18952(14) 0.0303(6) Uani 1 1 d . . . . .
O9 O 0.1490(2) 1.00198(19) 0.18959(15) 0.0378(7) Uani 1 1 d . . . . .
O10 O 0.3761(2) 0.7128(2) 0.22286(17) 0.0487(9) Uani 1 1 d . . . . .
O11 O 0.11034(18) 0.19881(18) 0.14678(13) 0.0253(6) Uani 1 1 d . . . . .
O12 O 0.27015(19) 0.2204(2) 0.22343(13) 0.0310(6) Uani 1 1 d . . . . .
O13 O 0.16044(18) -0.0231(2) -0.07934(12) 0.0294(6) Uani 1 1 d . . . . .
O14 O 0.05495(19) -0.0395(2) -0.04750(13) 0.0338(6) Uani 1 1 d . . . . .
O15 O 0.40535(19) 0.2393(2) 0.07548(15) 0.0378(7) Uani 1 1 d . . . . .
O16 O 0.1408(2) 0.3422(2) 0.33952(14) 0.0338(7) Uani 1 1 d . . . . .
H16A H 0.0871 0.3704 0.3225 0.051 Uiso 1 1 calc R U . . .
H16C H 0.173(4) 0.375(4) 0.364(2) 0.051 Uiso 1 1 d . U . . .
O17 O 0.1954(3) 0.3998(2) 0.16879(17) 0.0523(9) Uani 1 1 d . . . . .
H17A H 0.1501 0.4397 0.1478 0.078 Uiso 1 1 calc R U . . .
H17B H 0.253(4) 0.418(4) 0.176(3) 0.078 Uiso 1 1 d . U . . .
O18 O 0.3383(2) 0.3847(2) 0.32919(17) 0.0419(8) Uani 1 1 d . . . . .
H18A H 0.3355 0.4447 0.3316 0.063 Uiso 1 1 calc R U . . .
H18C H 0.389(4) 0.354(4) 0.340(3) 0.063 Uiso 1 1 d . U . . .
O19 O 0.9020(6) 0.0348(5) 0.4224(3) 0.164(3) Uani 1 1 d . . . . .
N1 N 0.3648(4) 0.0354(3) 0.6653(2) 0.0675(13) Uani 1 1 d . . . . .
N2 N 0.5924(2) 0.0598(3) 0.10085(18) 0.0420(9) Uani 1 1 d . . . . .
N3 N 0.4857(3) 0.8115(3) 0.13662(19) 0.0459(10) Uani 1 1 d . . . . .
N4 N 1.0084(4) 0.1561(4) 0.4525(2) 0.0762(15) Uani 1 1 d . . . . .
C1 C 0.2000(3) 0.1426(3) 0.32481(18) 0.0225(7) Uani 1 1 d . . . . .
C2 C 0.2102(3) 0.0565(3) 0.36830(17) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.1346(3) -0.0128(3) 0.34781(17) 0.0229(7) Uani 1 1 d . . . . .
H3B H 0.0740 -0.0051 0.3065 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1495(3) -0.0935(3) 0.38914(18) 0.0225(7) Uani 1 1 d . . . . .
C5 C 0.2383(3) -0.1012(3) 0.45274(18) 0.0259(8) Uani 1 1 d . . . . .
H5A H 0.2480 -0.1533 0.4814 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3122(3) -0.0311(3) 0.47302(18) 0.0272(8) Uani 1 1 d . . . . .
C7 C 0.2994(3) 0.0468(3) 0.43138(18) 0.0282(8) Uani 1 1 d . . . . .
H7A H 0.3501 0.0926 0.4453 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0720(3) -0.1737(3) 0.36348(18) 0.0242(8) Uani 1 1 d . . . . .
C9 C 0.4199(3) -0.0229(3) 0.59512(19) 0.0345(9) Uani 1 1 d . . . . .
C10 C 0.5130(3) -0.0431(4) 0.6511(2) 0.0518(13) Uani 1 1 d . . . . .
H10A H 0.5623 -0.0700 0.6463 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5314(5) -0.0228(5) 0.7142(3) 0.0740(18) Uani 1 1 d . . . . .
H11A H 0.5938 -0.0353 0.7532 0.089 Uiso 1 1 calc R U . . .
C12 C 0.4570(6) 0.0158(4) 0.7188(3) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.4708 0.0297 0.7620 0.094 Uiso 1 1 calc R U . . .
C13 C 0.3492(4) 0.0162(3) 0.6044(2) 0.0510(12) Uani 1 1 d . . . . .
H13A H 0.2867 0.0303 0.5661 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2017(3) 0.1917(2) 0.16617(18) 0.0224(7) Uani 1 1 d . . . . .
C15 C 0.2269(3) 0.1584(3) 0.11645(18) 0.0230(8) Uani 1 1 d . . . . .
C16 C 0.1699(3) 0.0902(3) 0.06505(18) 0.0230(8) Uani 1 1 d . . . . .
H16B H 0.1150 0.0606 0.0617 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1958(2) 0.0666(3) 0.01880(18) 0.0228(8) Uani 1 1 d . . . . .
C18 C 0.2771(3) 0.1135(3) 0.02312(19) 0.0273(8) Uani 1 1 d . . . . .
H18B H 0.2942 0.0985 -0.0079 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3311(3) 0.1817(3) 0.0733(2) 0.0271(8) Uani 1 1 d . . . . .
C20 C 0.3080(3) 0.2037(3) 0.12060(19) 0.0260(8) Uani 1 1 d . . . . .
H20A H 0.3466 0.2486 0.1551 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1340(3) -0.0034(3) -0.03877(18) 0.0243(8) Uani 1 1 d . . . . .
C22 C 0.4865(3) 0.1958(3) 0.08115(19) 0.0288(8) Uani 1 1 d . . . . .
C23 C 0.5484(3) 0.2582(3) 0.0740(2) 0.0444(11) Uani 1 1 d . . . . .
H23A H 0.5342 0.3249 0.0654 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6322(3) 0.2178(4) 0.0801(2) 0.0493(12) Uani 1 1 d . . . . .
H24A H 0.6760 0.2576 0.0761 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6503(3) 0.1196(4) 0.0921(2) 0.0447(11) Uani 1 1 d . . . . .
H25A H 0.7055 0.0932 0.0943 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5117(3) 0.0987(3) 0.0957(2) 0.0356(10) Uani 1 1 d . . . . .
H26A H 0.4711 0.0580 0.1023 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1364(2) 0.5759(3) 0.26769(17) 0.0215(7) Uani 1 1 d . . . . .
C28 C 0.1733(3) 0.6605(3) 0.24633(18) 0.0226(8) Uani 1 1 d . . . . .
C29 C 0.1274(3) 0.7515(3) 0.23383(18) 0.0237(8) Uani 1 1 d . . . . .
H29A H 0.0726 0.7594 0.2373 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1636(3) 0.8313(3) 0.21605(19) 0.0251(8) Uani 1 1 d . . . . .
C31 C 0.2482(3) 0.8199(3) 0.2136(2) 0.0374(10) Uani 1 1 d . . . . .
H31A H 0.2755 0.8736 0.2049 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2908(3) 0.7280(3) 0.2245(2) 0.0346(10) Uani 1 1 d . . . . .
C33 C 0.2544(3) 0.6485(3) 0.24028(19) 0.0279(8) Uani 1 1 d . . . . .
H33A H 0.2838 0.5869 0.2469 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1115(3) 0.9280(3) 0.19774(19) 0.0244(8) Uani 1 1 d . . . . .
C35 C 0.3788(3) 0.7545(3) 0.1704(2) 0.0297(9) Uani 1 1 d . . . . .
C36 C 0.2970(3) 0.7753(3) 0.1076(2) 0.0451(11) Uani 1 1 d . . . . .
H36A H 0.2332 0.7617 0.0972 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3115(4) 0.8170(3) 0.0600(2) 0.0490(12) Uani 1 1 d . . . . .
H37A H 0.2574 0.8327 0.0168 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4065(4) 0.8347(4) 0.0774(2) 0.0505(12) Uani 1 1 d . . . . .
H38A H 0.4155 0.8649 0.0455 0.061 Uiso 1 1 calc R U . . .
C39 C 0.4716(3) 0.7716(3) 0.1833(2) 0.0369(10) Uani 1 1 d . . . . .
H39A H 0.5270 0.7552 0.2257 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0871(6) 0.1973(6) 0.4438(4) 0.133(3) Uani 1 1 d . . . . .
H40A H 1.1115 0.2579 0.4687 0.200 Uiso 1 1 calc R U . . .
H40B H 1.1409 0.1511 0.4608 0.200 Uiso 1 1 calc R U . . .
H40C H 1.0595 0.2095 0.3965 0.200 Uiso 1 1 calc R U . . .
C41 C 0.9820(5) 0.2123(7) 0.4933(4) 0.148(4) Uani 1 1 d . . . . .
H41A H 1.0227 0.2702 0.5106 0.222 Uiso 1 1 calc R U . . .
H41B H 0.9131 0.2310 0.4657 0.222 Uiso 1 1 calc R U . . .
H41C H 0.9927 0.1726 0.5306 0.222 Uiso 1 1 calc R U . . .
C42 C 0.9683(5) 0.0695(7) 0.4190(4) 0.111(3) Uani 1 1 d . . . . .
H42A H 0.9912 0.0387 0.3946 0.133 Uiso 1 1 calc R U . . .
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'
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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
O7 Ho1 O2 74.81(9) 2_545 . ?
O7 Ho1 O11 141.31(9) 2_545 . ?
O2 Ho1 O11 74.56(9) . . ?
O7 Ho1 O4 84.36(9) 2_545 2 ?
O2 Ho1 O4 101.87(9) . 2 ?
O11 Ho1 O4 79.39(9) . 2 ?
O7 Ho1 O8 80.92(9) 2_545 1_545 ?
O2 Ho1 O8 94.13(9) . 1_545 ?
O11 Ho1 O8 124.32(8) . 1_545 ?
O4 Ho1 O8 154.60(9) 2 1_545 ?
O7 Ho1 O14 129.11(9) 2_545 3 ?
O2 Ho1 O14 154.85(8) . 3 ?
O11 Ho1 O14 85.88(9) . 3 ?
O4 Ho1 O14 89.60(10) 2 3 ?
O8 Ho1 O14 83.85(10) 1_545 3 ?
O7 Ho1 O13 75.14(9) 2_545 3 ?
O2 Ho1 O13 149.36(8) . 3 ?
O11 Ho1 O13 135.14(9) . 3 ?
O4 Ho1 O13 80.96(9) 2 3 ?
O8 Ho1 O13 75.33(9) 1_545 3 ?
O14 Ho1 O13 54.03(8) 3 3 ?
O7 Ho1 O9 123.44(9) 2_545 1_545 ?
O2 Ho1 O9 77.31(9) . 1_545 ?
O11 Ho1 O9 71.15(9) . 1_545 ?
O4 Ho1 O9 149.71(9) 2 1_545 ?
O8 Ho1 O9 53.24(8) 1_545 1_545 ?
O14 Ho1 O9 81.54(10) 3 1_545 ?
O13 Ho1 O9 115.34(9) 3 1_545 ?
O18 Ho2 O3 150.79(10) . 2 ?
O18 Ho2 O6 72.57(10) . . ?
O3 Ho2 O6 78.25(10) 2 . ?
O18 Ho2 O12 81.76(10) . . ?
O3 Ho2 O12 122.12(9) 2 . ?
O6 Ho2 O12 136.70(9) . . ?
O18 Ho2 O17 85.10(12) . . ?
O3 Ho2 O17 88.48(12) 2 . ?
O6 Ho2 O17 74.58(10) . . ?
O12 Ho2 O17 68.91(11) . . ?
O18 Ho2 O16 91.15(11) . . ?
O3 Ho2 O16 79.22(10) 2 . ?
O6 Ho2 O16 73.51(10) . . ?
O12 Ho2 O16 142.46(10) . . ?
O17 Ho2 O16 147.50(11) . . ?
O18 Ho2 O1 73.36(10) . . ?
O3 Ho2 O1 126.83(10) 2 . ?
O6 Ho2 O1 128.66(10) . . ?
O12 Ho2 O1 72.67(9) . . ?
O17 Ho2 O1 138.10(11) . . ?
O16 Ho2 O1 69.99(9) . . ?
O18 Ho2 O2 125.13(9) . . ?
O3 Ho2 O2 78.36(10) 2 . ?
O6 Ho2 O2 141.54(8) . . ?
O12 Ho2 O2 81.75(9) . . ?
O17 Ho2 O2 134.52(10) . . ?
O16 Ho2 O2 72.42(9) . . ?
O1 Ho2 O2 51.77(8) . . ?
C1 O1 Ho2 97.1(2) . . ?
C1 O2 Ho1 148.5(2) . . ?
C1 O2 Ho2 90.7(2) . . ?
Ho1 O2 Ho2 107.29(9) . . ?
C8 O3 Ho2 153.3(2) . 2_545 ?
C8 O4 Ho1 121.4(2) . 2_545 ?
C9 O5 C6 120.9(3) . . ?
C27 O6 Ho2 165.6(2) . . ?
C27 O7 Ho1 163.3(2) . 2 ?
C34 O8 Ho1 95.4(2) . 1_565 ?
C34 O9 Ho1 91.2(2) . 1_565 ?
C35 O10 C32 118.0(3) . . ?
C14 O11 Ho1 135.1(2) . . ?
C14 O11 Ho2 84.3(2) . . ?
Ho1 O11 Ho2 101.50(8) . . ?
C14 O12 Ho2 101.5(2) . . ?
C21 O13 Ho1 91.0(2) . 3 ?
C21 O14 Ho1 93.2(2) . 3 ?
C22 O15 C19 120.3(3) . . ?
Ho2 O16 H16A 109.5 . . ?
Ho2 O16 H16C 110(4) . . ?
H16A O16 H16C 101.9 . . ?
Ho2 O17 H17A 109.5 . . ?
Ho2 O17 H17B 122(4) . . ?
H17A O17 H17B 115.1 . . ?
Ho2 O18 H18A 109.5 . . ?
Ho2 O18 H18C 123(4) . . ?
H18A O18 H18C 124.4 . . ?
C13 N1 C12 115.5(5) . . ?
C25 N2 C26 117.6(4) . . ?
C38 N3 C39 117.8(4) . . ?
C42 N4 C41 128.1(6) . . ?
C42 N4 C40 114.3(6) . . ?
C41 N4 C40 117.6(6) . . ?
O1 C1 O2 120.0(3) . . ?
O1 C1 C2 119.7(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 Ho2 57.55(18) . . ?
O2 C1 Ho2 62.78(18) . . ?
C2 C1 Ho2 172.2(2) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 117.6(3) . . ?
C3 C2 C1 122.7(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3B 119.9 . . ?
C2 C3 H3B 119.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 C8 120.6(3) . . ?
C3 C4 C8 119.9(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 O5 118.5(3) . . ?
C5 C6 O5 120.1(3) . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 H7A 120.1 . . ?
C2 C7 H7A 120.1 . . ?
O3 C8 O4 124.6(3) . . ?
O3 C8 C4 117.4(3) . . ?
O4 C8 C4 118.0(3) . . ?
C13 C9 O5 124.9(4) . . ?
C13 C9 C10 119.0(4) . . ?
O5 C9 C10 116.1(4) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
N1 C12 C11 124.5(5) . . ?
N1 C12 H12A 117.8 . . ?
C11 C12 H12A 117.8 . . ?
N1 C13 C9 123.9(5) . . ?
N1 C13 H13A 118.1 . . ?
C9 C13 H13A 118.1 . . ?
O12 C14 O11 121.6(3) . . ?
O12 C14 C15 118.8(3) . . ?
O11 C14 C15 119.3(3) . . ?
O12 C14 Ho2 53.66(17) . . ?
O11 C14 Ho2 69.80(18) . . ?
C15 C14 Ho2 158.6(2) . . ?
C20 C15 C16 120.0(3) . . ?
C20 C15 C14 116.7(3) . . ?
C16 C15 C14 123.2(3) . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16B 120.2 . . ?
C15 C16 H16B 120.2 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 C21 121.1(3) . . ?
C18 C17 C21 118.9(3) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18B 120.1 . . ?
C17 C18 H18B 120.1 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 O15 122.3(3) . . ?
C20 C19 O15 116.4(3) . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 H20A 120.1 . . ?
C15 C20 H20A 120.1 . . ?
O13 C21 O14 120.8(3) . . ?
O13 C21 C17 119.0(3) . . ?
O14 C21 C17 120.1(3) . . ?
O13 C21 Ho1 61.87(18) . 3 ?
O14 C21 Ho1 59.72(18) . 3 ?
C17 C21 Ho1 169.4(3) . 3 ?
O15 C22 C26 125.2(3) . . ?
O15 C22 C23 115.4(4) . . ?
C26 C22 C23 119.3(4) . . ?
C22 C23 C24 117.6(4) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 H23A 121.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
N2 C25 C24 122.9(4) . . ?
N2 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
N2 C26 C22 122.9(4) . . ?
N2 C26 H26A 118.6 . . ?
C22 C26 H26A 118.6 . . ?
O6 C27 O7 125.2(3) . . ?
O6 C27 C28 118.0(3) . . ?
O7 C27 C28 116.9(3) . . ?
C29 C28 C33 120.0(3) . . ?
C29 C28 C27 119.7(3) . . ?
C33 C28 C27 120.3(3) . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 C34 119.3(3) . . ?
C29 C30 C34 120.9(3) . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C33 C32 C31 121.6(3) . . ?
C33 C32 O10 117.0(3) . . ?
C31 C32 O10 121.3(3) . . ?
C32 C33 C28 119.5(3) . . ?
C32 C33 H33A 120.2 . . ?
C28 C33 H33A 120.2 . . ?
O9 C34 O8 120.2(3) . . ?
O9 C34 C30 121.2(3) . . ?
O8 C34 C30 118.6(3) . . ?
O9 C34 Ho1 62.54(19) . 1_565 ?
O8 C34 Ho1 57.64(18) . 1_565 ?
C30 C34 Ho1 175.7(3) . 1_565 ?
C36 C35 C39 119.6(4) . . ?
C36 C35 O10 124.7(3) . . ?
C39 C35 O10 115.7(4) . . ?
C35 C36 C37 118.2(4) . . ?
C35 C36 H36A 120.9 . . ?
C37 C36 H36A 120.9 . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
N3 C38 C37 123.4(4) . . ?
N3 C38 H38A 118.3 . . ?
C37 C38 H38A 118.3 . . ?
N3 C39 C35 122.2(4) . . ?
N3 C39 H39A 118.9 . . ?
C35 C39 H39A 118.9 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 116.9(9) . . ?
O19 C42 H42A 121.5 . . ?
N4 C42 H42A 121.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O7 2.254(2) 2_545 ?
Ho1 O2 2.334(2) . ?
Ho1 O11 2.334(2) . ?
Ho1 O4 2.362(3) 2 ?
Ho1 O8 2.373(3) 1_545 ?
Ho1 O14 2.397(2) 3 ?
Ho1 O13 2.444(3) 3 ?
Ho1 O9 2.482(3) 1_545 ?
Ho2 O18 2.286(3) . ?
Ho2 O3 2.287(3) 2 ?
Ho2 O6 2.333(3) . ?
Ho2 O12 2.392(2) . ?
Ho2 O17 2.399(3) . ?
Ho2 O16 2.402(3) . ?
Ho2 O1 2.444(3) . ?
Ho2 O2 2.557(2) . ?
O1 C1 1.242(4) . ?
O2 C1 1.282(4) . ?
O3 C8 1.252(4) . ?
O3 Ho2 2.287(3) 2_545 ?
O4 C8 1.255(4) . ?
O4 Ho1 2.362(3) 2_545 ?
O5 C9 1.373(5) . ?
O5 C6 1.397(4) . ?
O6 C27 1.237(4) . ?
O7 C27 1.252(4) . ?
O7 Ho1 2.254(2) 2 ?
O8 C34 1.274(4) . ?
O8 Ho1 2.373(3) 1_565 ?
O9 C34 1.238(4) . ?
O9 Ho1 2.482(3) 1_565 ?
O10 C35 1.379(4) . ?
O10 C32 1.401(4) . ?
O11 C14 1.276(4) . ?
O12 C14 1.246(4) . ?
O13 C21 1.264(4) . ?
O13 Ho1 2.444(2) 3 ?
O14 C21 1.265(4) . ?
O14 Ho1 2.397(2) 3 ?
O15 C22 1.366(4) . ?
O15 C19 1.399(4) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.69(5) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.88(5) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.83(5) . ?
O19 C42 1.204(8) . ?
N1 C13 1.335(6) . ?
N1 C12 1.343(8) . ?
N2 C25 1.331(5) . ?
N2 C26 1.339(5) . ?
N3 C38 1.310(6) . ?
N3 C39 1.346(5) . ?
N4 C42 1.366(9) . ?
N4 C41 1.456(7) . ?
N4 C40 1.490(8) . ?
C1 C2 1.502(5) . ?
C2 C7 1.393(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.395(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.395(5) . ?
C4 C8 1.509(5) . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(5) . ?
C7 H7A 0.9300 . ?
C9 C13 1.372(6) . ?
C9 C10 1.373(6) . ?
C10 C11 1.371(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.360(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.498(4) . ?
C15 C20 1.392(5) . ?
C15 C16 1.394(5) . ?
C16 C17 1.393(5) . ?
C16 H16B 0.9300 . ?
C17 C18 1.402(5) . ?
C17 C21 1.500(5) . ?
C18 C19 1.372(5) . ?
C18 H18B 0.9300 . ?
C19 C20 1.381(5) . ?
C20 H20A 0.9300 . ?
C21 Ho1 2.771(4) 3 ?
C22 C26 1.367(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.383(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.362(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.498(5) . ?
C28 C29 1.385(5) . ?
C28 C33 1.392(5) . ?
C29 C30 1.396(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.396(5) . ?
C30 C34 1.488(5) . ?
C31 C32 1.378(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.371(5) . ?
C33 H33A 0.9300 . ?
C34 Ho1 2.797(4) 1_565 ?
C35 C36 1.363(6) . ?
C35 C39 1.365(5) . ?
C36 C37 1.381(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.365(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho2 O1 C1 O2 6.7(3) . . . . ?
Ho2 O1 C1 C2 -171.4(3) . . . . ?
Ho1 O2 C1 O1 119.8(4) . . . . ?
Ho2 O2 C1 O1 -6.3(3) . . . . ?
Ho1 O2 C1 C2 -62.1(5) . . . . ?
Ho2 O2 C1 C2 171.8(3) . . . . ?
Ho1 O2 C1 Ho2 126.1(4) . . . . ?
O1 C1 C2 C7 1.2(5) . . . . ?
O2 C1 C2 C7 -176.9(3) . . . . ?
O1 C1 C2 C3 -178.6(3) . . . . ?
O2 C1 C2 C3 3.3(5) . . . . ?
C7 C2 C3 C4 -2.3(5) . . . . ?
C1 C2 C3 C4 177.5(3) . . . . ?
C2 C3 C4 C5 3.6(5) . . . . ?
C2 C3 C4 C8 -173.4(3) . . . . ?
C3 C4 C5 C6 -2.5(5) . . . . ?
C8 C4 C5 C6 174.5(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C4 C5 C6 O5 -172.8(3) . . . . ?
C9 O5 C6 C7 106.9(4) . . . . ?
C9 O5 C6 C5 -80.0(5) . . . . ?
C5 C6 C7 C2 1.2(6) . . . . ?
O5 C6 C7 C2 174.2(3) . . . . ?
C3 C2 C7 C6 -0.1(5) . . . . ?
C1 C2 C7 C6 -179.9(3) . . . . ?
Ho2 O3 C8 O4 28.8(8) 2_545 . . . ?
Ho2 O3 C8 C4 -154.6(4) 2_545 . . . ?
Ho1 O4 C8 O3 12.7(5) 2_545 . . . ?
Ho1 O4 C8 C4 -163.8(2) 2_545 . . . ?
C5 C4 C8 O3 167.1(3) . . . . ?
C3 C4 C8 O3 -15.9(5) . . . . ?
C5 C4 C8 O4 -16.1(5) . . . . ?
C3 C4 C8 O4 160.9(3) . . . . ?
C6 O5 C9 C13 -3.3(6) . . . . ?
C6 O5 C9 C10 176.8(4) . . . . ?
C13 C9 C10 C11 -0.3(7) . . . . ?
O5 C9 C10 C11 179.7(4) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C13 N1 C12 C11 -1.4(9) . . . . ?
C10 C11 C12 N1 0.5(10) . . . . ?
C12 N1 C13 C9 1.5(8) . . . . ?
O5 C9 C13 N1 179.3(4) . . . . ?
C10 C9 C13 N1 -0.7(7) . . . . ?
Ho2 O12 C14 O11 -17.1(4) . . . . ?
Ho2 O12 C14 C15 156.1(3) . . . . ?
Ho1 O11 C14 O12 -86.0(4) . . . . ?
Ho2 O11 C14 O12 14.6(3) . . . . ?
Ho1 O11 C14 C15 100.8(4) . . . . ?
Ho2 O11 C14 C15 -158.6(3) . . . . ?
Ho1 O11 C14 Ho2 -100.6(3) . . . . ?
O12 C14 C15 C20 -31.2(5) . . . . ?
O11 C14 C15 C20 142.2(3) . . . . ?
Ho2 C14 C15 C20 32.0(8) . . . . ?
O12 C14 C15 C16 152.8(3) . . . . ?
O11 C14 C15 C16 -33.8(5) . . . . ?
Ho2 C14 C15 C16 -143.9(6) . . . . ?
C20 C15 C16 C17 1.1(5) . . . . ?
C14 C15 C16 C17 176.9(3) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C15 C16 C17 C21 -177.6(3) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C21 C17 C18 C19 176.5(3) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C17 C18 C19 O15 -172.3(3) . . . . ?
C22 O15 C19 C18 -60.7(5) . . . . ?
C22 O15 C19 C20 125.5(4) . . . . ?
C18 C19 C20 C15 -1.9(6) . . . . ?
O15 C19 C20 C15 172.0(3) . . . . ?
C16 C15 C20 C19 0.7(6) . . . . ?
C14 C15 C20 C19 -175.4(3) . . . . ?
Ho1 O13 C21 O14 9.9(4) 3 . . . ?
Ho1 O13 C21 C17 -167.9(3) 3 . . . ?
Ho1 O14 C21 O13 -10.1(4) 3 . . . ?
Ho1 O14 C21 C17 167.7(3) 3 . . . ?
C16 C17 C21 O13 -179.6(3) . . . . ?
C18 C17 C21 O13 4.5(5) . . . . ?
C16 C17 C21 O14 2.5(5) . . . . ?
C18 C17 C21 O14 -173.3(3) . . . . ?
C16 C17 C21 Ho1 88.5(13) . . . 3 ?
C18 C17 C21 Ho1 -87.4(13) . . . 3 ?
C19 O15 C22 C26 -10.8(6) . . . . ?
C19 O15 C22 C23 172.0(4) . . . . ?
O15 C22 C23 C24 179.3(4) . . . . ?
C26 C22 C23 C24 1.9(6) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C26 N2 C25 C24 1.8(7) . . . . ?
C23 C24 C25 N2 -2.5(7) . . . . ?
C25 N2 C26 C22 0.9(6) . . . . ?
O15 C22 C26 N2 -179.9(4) . . . . ?
C23 C22 C26 N2 -2.7(6) . . . . ?
Ho2 O6 C27 O7 35.3(13) . . . . ?
Ho2 O6 C27 C28 -144.2(9) . . . . ?
Ho1 O7 C27 O6 46.6(11) 2 . . . ?
Ho1 O7 C27 C28 -133.8(7) 2 . . . ?
O6 C27 C28 C29 167.0(3) . . . . ?
O7 C27 C28 C29 -12.6(5) . . . . ?
O6 C27 C28 C33 -14.2(5) . . . . ?
O7 C27 C28 C33 166.2(3) . . . . ?
C33 C28 C29 C30 -0.9(5) . . . . ?
C27 C28 C29 C30 177.9(3) . . . . ?
C28 C29 C30 C31 -2.6(6) . . . . ?
C28 C29 C30 C34 175.8(3) . . . . ?
C29 C30 C31 C32 4.3(6) . . . . ?
C34 C30 C31 C32 -174.0(4) . . . . ?
C30 C31 C32 C33 -2.7(7) . . . . ?
C30 C31 C32 O10 -179.7(4) . . . . ?
C35 O10 C32 C33 137.3(4) . . . . ?
C35 O10 C32 C31 -45.6(6) . . . . ?
C31 C32 C33 C28 -0.7(6) . . . . ?
O10 C32 C33 C28 176.4(4) . . . . ?
C29 C28 C33 C32 2.5(6) . . . . ?
C27 C28 C33 C32 -176.3(4) . . . . ?
Ho1 O9 C34 O8 -1.5(4) 1_565 . . . ?
Ho1 O9 C34 C30 177.5(3) 1_565 . . . ?
Ho1 O8 C34 O9 1.5(4) 1_565 . . . ?
Ho1 O8 C34 C30 -177.5(3) 1_565 . . . ?
C31 C30 C34 O9 -10.1(6) . . . . ?
C29 C30 C34 O9 171.6(4) . . . . ?
C31 C30 C34 O8 168.9(4) . . . . ?
C29 C30 C34 O8 -9.5(5) . . . . ?
C32 O10 C35 C36 -27.2(6) . . . . ?
C32 O10 C35 C39 155.5(4) . . . . ?
C39 C35 C36 C37 -2.6(6) . . . . ?
O10 C35 C36 C37 -179.8(4) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C39 N3 C38 C37 -2.7(7) . . . . ?
C36 C37 C38 N3 2.2(7) . . . . ?
C38 N3 C39 C35 0.5(7) . . . . ?
C36 C35 C39 N3 2.1(7) . . . . ?
O10 C35 C39 N3 179.6(4) . . . . ?
C41 N4 C42 O19 1.0(13) . . . . ?
C40 N4 C42 O19 -177.6(8) . . . . ?
