#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:36:58 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/76/4347698.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_4347698
loop_
_publ_author_name
'Kühne, Irina A'
'Kostakis, George E.'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 An Undecanuclear Ferrimagnetic Cu9Dy2 Single Molecule Magnet Achieved
 through Ligand Fine-Tuning.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4072
_journal_page_last               4074
_journal_paper_doi               10.1021/acs.inorgchem.6b00490
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C82 H120 Br4 Cu9 Dy2 N8 O38, 6(C H4 O)'
_chemical_formula_sum            'C88 H144 Br4 Cu9 Dy2 N8 O44'
_chemical_formula_weight         3234.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                109.995(3)
_cell_angle_beta                 100.038(3)
_cell_angle_gamma                98.164(3)
_cell_formula_units_Z            1
_cell_length_a                   12.571(2)
_cell_length_b                   13.409(3)
_cell_length_c                   19.071(4)
_cell_measurement_reflns_used    6177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.27
_cell_volume                     2903.2(10)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26925
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         1.629
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    4.344
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       block
_exptl_crystal_F_000             1613
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.427
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11702
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0614
_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)+(0.0885P)²+8.5986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9163
_reflns_number_total             11702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00490_si_002.cif
_cod_data_source_block           ah217x
_cod_original_cell_volume        2903.4(10)
_cod_database_code               4347698
_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   0.543
_shelx_estimated_absorpt_t_max   0.812
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Dy1 Dy 0.53626(3) 0.39062(3) 0.64103(2) 0.02144(12) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.0203(3) Uani 1 2 d S . P . .
Cu2 Cu 0.60409(7) 0.40436(7) 0.35323(6) 0.0218(2) Uani 1 1 d . . . . .
Cu3 Cu 0.36785(7) 0.25645(8) 0.46678(6) 0.0230(2) Uani 1 1 d . . . . .
Cu4 Cu 0.49018(8) 0.15609(8) 0.31675(6) 0.0251(2) Uani 1 1 d . . . . .
Cu5 Cu 0.49748(9) -0.01689(9) 0.17599(6) 0.0336(3) Uani 1 1 d . . . . .
Br1 Br 0.26623(6) 0.44864(6) 0.49886(5) 0.02368(18) Uani 1 1 d . . . . .
Br2 Br 0.50865(7) 0.05213(7) 0.41327(5) 0.0314(2) Uani 1 1 d . . . . .
O1 O 0.4744(4) 0.4492(4) 0.3881(3) 0.0212(11) Uani 1 1 d D . . . .
H1 H 0.4056 0.3910 0.3615 0.025 Uiso 1 1 calc DR U . . .
O2 O 0.5116(4) 0.3582(4) 0.5063(3) 0.0206(11) Uani 1 1 d D . . . .
H2 H 0.5715 0.3276 0.4839 0.025 Uiso 1 1 calc DR U . . .
O3 O 0.5967(4) 0.5132(4) 0.3092(3) 0.0261(12) Uani 1 1 d . . . . .
C1 C 0.6474(6) 0.5237(7) 0.2567(5) 0.0288(18) Uani 1 1 d . . . . .
C2 C 0.6270(6) 0.6055(7) 0.2281(5) 0.0262(17) Uani 1 1 d . . . . .
O4 O 0.5562(4) 0.6652(4) 0.2637(3) 0.0266(12) Uani 1 1 d . . . . .
C8 C 0.5477(8) 0.7642(7) 0.2519(6) 0.036(2) Uani 1 1 d . . . . .
H8A H 0.5046 0.8039 0.2858 0.054 Uiso 1 1 calc R U . . .
H8B H 0.5106 0.7471 0.1983 0.054 Uiso 1 1 calc R U . . .
H8C H 0.6219 0.8093 0.2637 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6739(7) 0.6224(7) 0.1726(5) 0.0318(19) Uani 1 1 d . . . . .
H3A H 0.6585 0.6781 0.1547 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7446(9) 0.5571(8) 0.1426(6) 0.044(2) Uani 1 1 d . . . . .
H4A H 0.7783 0.5685 0.1043 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7656(7) 0.4769(8) 0.1680(5) 0.038(2) Uani 1 1 d . . . . .
H5A H 0.8131 0.4323 0.1463 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7188(7) 0.4583(7) 0.2258(5) 0.0299(18) Uani 1 1 d . . . . .
C7 C 0.7490(7) 0.3737(7) 0.2513(5) 0.0281(18) Uani 1 1 d . . . . .
H7A H 0.7988 0.3346 0.2274 0.034 Uiso 1 1 calc R U . . .
N1 N 0.7147(5) 0.3471(5) 0.3028(4) 0.0254(14) Uani 1 1 d . . . . .
C9 C 0.7549(6) 0.2605(6) 0.3262(5) 0.0272(18) Uani 1 1 d . . . . .
C10 C 0.7102(6) 0.2646(6) 0.3966(5) 0.0233(16) Uani 1 1 d . . . . .
H10A H 0.7106 0.1952 0.4042 0.028 Uiso 1 1 calc R U . . .
H10B H 0.7590 0.3239 0.4429 0.028 Uiso 1 1 calc R U . . .
O5 O 0.5995(4) 0.2825(4) 0.3872(3) 0.0217(11) Uani 1 1 d . . . . .
C11 C 0.7043(7) 0.1476(7) 0.2615(5) 0.0317(19) Uani 1 1 d . . . . .
H11A H 0.7291 0.1460 0.2147 0.038 Uiso 1 1 calc R U . . .
H11B H 0.7328 0.0915 0.2775 0.038 Uiso 1 1 calc R U . . .
O6 O 0.5877(4) 0.1210(4) 0.2435(3) 0.0264(12) Uani 1 1 d . . . . .
C12 C 0.8807(6) 0.2765(7) 0.3439(5) 0.0310(19) Uani 1 1 d . . . . .
H12A H 0.9045 0.2620 0.2952 0.037 Uiso 1 1 calc R U . . .
H12B H 0.9017 0.2222 0.3650 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9435(7) 0.3899(8) 0.4008(6) 0.044(2) Uani 1 1 d . . . . .
H13A H 1.0233 0.3933 0.4089 0.066 Uiso 1 1 calc R U . . .
H13B H 0.9251 0.4444 0.3799 0.066 Uiso 1 1 calc R U . . .
H13C H 0.9223 0.4045 0.4498 0.066 Uiso 1 1 calc R U . . .
O7 O 0.3658(4) 0.2274(4) 0.3594(3) 0.0234(11) Uani 1 1 d . . . . .
C14 C 0.2731(6) 0.2058(6) 0.3063(5) 0.0236(17) Uani 1 1 d . . . . .
C15 C 0.2820(7) 0.2208(7) 0.2382(5) 0.0301(19) Uani 1 1 d . . . . .
O8 O 0.3874(5) 0.2558(5) 0.2358(3) 0.0314(13) Uani 1 1 d . . . . .
C21 C 0.4073(8) 0.2458(8) 0.1620(5) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.4871 0.2651 0.1667 0.054 Uiso 1 1 calc R U . . .
H21B H 0.3707 0.2948 0.1432 0.054 Uiso 1 1 calc R U . . .
H21C H 0.3777 0.1706 0.1256 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1892(7) 0.2006(8) 0.1802(5) 0.036(2) Uani 1 1 d . . . . .
H16A H 0.1966 0.2130 0.1349 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0846(7) 0.1620(8) 0.1883(6) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.0208 0.1495 0.1488 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0736(7) 0.1422(8) 0.2527(5) 0.036(2) Uani 1 1 d . . . . .
H18A H 0.0025 0.1123 0.2563 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1664(6) 0.1653(6) 0.3140(5) 0.0274(18) Uani 1 1 d . . . . .
C20 C 0.1475(7) 0.1443(6) 0.3806(5) 0.0298(19) Uani 1 1 d . . . . .
H20A H 0.0756 0.1066 0.3770 0.036 Uiso 1 1 calc R U . . .
N2 N 0.2193(5) 0.1722(5) 0.4439(4) 0.0245(14) Uani 1 1 d . . . . .
C22 C 0.1970(7) 0.1481(7) 0.5118(5) 0.0290(18) Uani 1 1 d . . . . .
C23 C 0.2707(7) 0.2438(7) 0.5824(5) 0.0283(18) Uani 1 1 d . . . . .
H23A H 0.2396 0.3095 0.5901 0.034 Uiso 1 1 calc R U . . .
H23B H 0.2738 0.2261 0.6289 0.034 Uiso 1 1 calc R U . . .
O9 O 0.3792(4) 0.2640(5) 0.5704(3) 0.0270(12) Uani 1 1 d . . . . .
C24 C 0.2346(8) 0.0416(7) 0.5020(5) 0.036(2) Uani 1 1 d . . . . .
H24A H 0.1812 -0.0188 0.4589 0.044 Uiso 1 1 calc R U . . .
H24B H 0.3076 0.0465 0.4891 0.044 Uiso 1 1 calc R U . . .
O10 O 0.2428(6) 0.0185(6) 0.5706(4) 0.0526(19) Uani 1 1 d . . . . .
H10 H 0.3001 -0.0054 0.5785 0.079 Uiso 1 1 calc R U . . .
C25 C 0.0773(7) 0.1371(7) 0.5171(5) 0.036(2) Uani 1 1 d . . . . .
H25A H 0.0704 0.1147 0.5608 0.043 Uiso 1 1 calc R U . . .
H25B H 0.0314 0.0776 0.4698 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0296(8) 0.2374(8) 0.5274(6) 0.049(3) Uani 1 1 d . . . . .
H26A H -0.0477 0.2210 0.5301 0.073 Uiso 1 1 calc R U . . .
H26B H 0.0724 0.2966 0.5750 0.073 Uiso 1 1 calc R U . . .
H26C H 0.0333 0.2593 0.4837 0.073 Uiso 1 1 calc R U . . .
O11 O 0.6041(5) -0.0685(5) 0.1225(4) 0.0417(16) Uani 1 1 d . . . . .
C27 C 0.5940(9) -0.1695(9) 0.0772(6) 0.045(2) Uani 1 1 d . . . . .
C28 C 0.6889(10) -0.1975(8) 0.0493(6) 0.047(3) Uani 1 1 d . . . . .
O12 O 0.7789(6) -0.1119(6) 0.0763(4) 0.0529(19) Uani 1 1 d . . . . .
C34 C 0.8761(10) -0.1333(12) 0.0519(7) 0.074(4) Uani 1 1 d . . . . .
H34A H 0.9350 -0.0672 0.0759 0.111 Uiso 1 1 calc R U . . .
H34B H 0.8613 -0.1563 -0.0042 0.111 Uiso 1 1 calc R U . . .
H34C H 0.8995 -0.1912 0.0669 0.111 Uiso 1 1 calc R U . . .
C29 C 0.6865(11) -0.3023(9) 0.0010(6) 0.055(3) Uani 1 1 d . . . . .
H29A H 0.7514 -0.3201 -0.0147 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5858(11) -0.3840(9) -0.0255(6) 0.053(3) Uani 1 1 d . . . . .
H30A H 0.5821 -0.4558 -0.0598 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4981(10) -0.3563(8) -0.0005(6) 0.049(3) Uani 1 1 d . . . . .
H31A H 0.4313 -0.4101 -0.0180 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4984(9) -0.2518(8) 0.0505(6) 0.045(2) Uani 1 1 d . . . . .
C33 C 0.3945(9) -0.2353(7) 0.0737(6) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.3320 -0.2943 0.0508 0.052 Uiso 1 1 calc R U . . .
N3 N 0.3823(7) -0.1472(6) 0.1225(4) 0.0382(18) Uani 1 1 d . . . . .
C35 C 0.2745(8) -0.1352(7) 0.1460(6) 0.039(2) Uani 1 1 d . . . . .
C36 C 0.3088(7) -0.0498(7) 0.2274(6) 0.037(2) Uani 1 1 d . . . . .
H36A H 0.2438 -0.0220 0.2421 0.044 Uiso 1 1 calc R U . . .
H36B H 0.3383 -0.0825 0.2640 0.044 Uiso 1 1 calc R U . . .
O13 O 0.3910(5) 0.0366(5) 0.2305(3) 0.0305(13) Uani 1 1 d . . . . .
C37 C 0.2096(8) -0.0883(9) 0.0932(6) 0.048(3) Uani 1 1 d . . . . .
H37A H 0.1435 -0.0694 0.1117 0.058 Uiso 1 1 calc R U . . .
H37B H 0.2567 -0.0206 0.0959 0.058 Uiso 1 1 calc R U . . .
O14 O 0.1750(7) -0.1630(7) 0.0147(5) 0.068(2) Uani 1 1 d . . . . .
H14 H 0.2117 -0.1405 -0.0118 0.102 Uiso 1 1 calc R U . . .
C38 C 0.2109(8) -0.2418(8) 0.1428(6) 0.046(2) Uani 1 1 d . . . . .
H38A H 0.2619 -0.2753 0.1687 0.055 Uiso 1 1 calc R U . . .
H38B H 0.1829 -0.2918 0.0883 0.055 Uiso 1 1 calc R U . . .
C39 C 0.1112(10) -0.2285(9) 0.1815(7) 0.065(3) Uani 1 1 d . . . . .
H39A H 0.0731 -0.2998 0.1777 0.098 Uiso 1 1 calc R U . . .
H39B H 0.1385 -0.1804 0.2357 0.098 Uiso 1 1 calc R U . . .
H39C H 0.0596 -0.1969 0.1553 0.098 Uiso 1 1 calc R U . . .
N4 N 0.6792(6) 0.4626(6) 0.7928(4) 0.0338(17) Uani 1 1 d . . . . .
O15 O 0.6700(5) 0.3686(5) 0.7436(3) 0.0305(13) Uani 1 1 d . . . . .
O16 O 0.6309(5) 0.5267(5) 0.7698(4) 0.0344(14) Uani 1 1 d . . . . .
O17 O 0.7305(7) 0.4907(7) 0.8598(4) 0.062(2) Uani 1 1 d . . . . .
O18 O 0.5900(5) 0.2198(5) 0.5969(3) 0.0306(13) Uani 1 1 d D . . . .
H18 H 0.559(7) 0.170(6) 0.552(3) 0.037 Uiso 1 1 d D U . . .
C40 C 0.7004(8) 0.1983(8) 0.6042(6) 0.041(2) Uani 1 1 d . . . . .
H40A H 0.7002 0.1313 0.6141 0.062 Uiso 1 1 calc R U . . .
H40B H 0.7520 0.2591 0.6469 0.062 Uiso 1 1 calc R U . . .
H40C H 0.7237 0.1902 0.5564 0.062 Uiso 1 1 calc R U . . .
O19 O 0.7190(4) 0.4486(5) 0.6283(4) 0.0304(13) Uani 1 1 d D . . . .
H19 H 0.724(8) 0.474(7) 0.593(4) 0.036 Uiso 1 1 d D U . . .
C41 C 0.8264(9) 0.4995(13) 0.6803(9) 0.083(5) Uani 1 1 d . . . . .
H41A H 0.8840 0.4876 0.6516 0.124 Uiso 1 1 calc R U . . .
H41B H 0.8370 0.4677 0.7196 0.124 Uiso 1 1 calc R U . . .
H41C H 0.8313 0.5777 0.7051 0.124 Uiso 1 1 calc R U . . .
O51 O 0.2873(10) -0.0882(8) -0.0673(6) 0.086(3) Uani 1 1 d . . . . .
H51 H 0.3046 -0.0241 -0.0651 0.130 Uiso 1 1 calc R U . . .
C51 C 0.3786(12) -0.1340(13) -0.0698(8) 0.079(4) Uani 1 1 d . . . . .
H51A H 0.3960 -0.1478 -0.1199 0.118 Uiso 1 1 calc R U . . .
H51B H 0.3628 -0.2027 -0.0621 0.118 Uiso 1 1 calc R U . . .
H51C H 0.4418 -0.0841 -0.0291 0.118 Uiso 1 1 calc R U . . .
O52 O 0.1068(7) 0.0052(7) 0.6667(5) 0.062(2) Uani 1 1 d . . . . .
H52 H 0.1527 0.0114 0.6405 0.093 Uiso 1 1 calc R U . . .
C52 C 0.1324(11) 0.0976(10) 0.7347(7) 0.069(4) Uani 1 1 d . . . . .
H52A H 0.2020 0.0988 0.7677 0.103 Uiso 1 1 calc R U . . .
H52B H 0.0729 0.0956 0.7615 0.103 Uiso 1 1 calc R U . . .
H52C H 0.1403 0.1630 0.7223 0.103 Uiso 1 1 calc R U . . .
O53A O -0.020(3) -0.316(3) -0.051(2) 0.177(15) Uiso 0.5 1 d D . P A 1
C53A C -0.015(3) -0.418(2) -0.0539(17) 0.074(7) Uiso 0.5 1 d D . P A 1
O53B O 0.001(3) -0.360(3) -0.099(2) 0.168(13) Uiso 0.5 1 d D . P B 2
C53B C 0.074(4) -0.380(4) -0.047(3) 0.132(14) Uiso 0.5 1 d D . P B 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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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 Dy1 O3 80.8(2) . 2_666
O9 Dy1 O18 73.6(2) . .
O3 Dy1 O18 147.08(19) 2_666 .
O9 Dy1 O19 138.6(2) . .
O3 Dy1 O19 133.0(2) 2_666 .
O18 Dy1 O19 79.5(2) . .
O9 Dy1 O1 107.22(18) . 2_666
O3 Dy1 O1 65.22(17) 2_666 2_666
O18 Dy1 O1 142.27(19) . 2_666
O19 Dy1 O1 76.46(17) . 2_666
O9 Dy1 O2 68.94(17) . .
O3 Dy1 O2 109.83(18) 2_666 .
O18 Dy1 O2 79.94(19) . .
O19 Dy1 O2 75.85(18) . .
O1 Dy1 O2 66.29(17) 2_666 .
O9 Dy1 O16 144.7(2) . .
O3 Dy1 O16 72.65(19) 2_666 .
O18 Dy1 O16 119.39(19) . .
O19 Dy1 O16 76.4(2) . .
O1 Dy1 O16 82.43(19) 2_666 .
O2 Dy1 O16 142.05(18) . .
O9 Dy1 O15 123.03(19) . .
O3 Dy1 O15 111.75(19) 2_666 .
O18 Dy1 O15 68.2(2) . .
O19 Dy1 O15 72.26(19) . .
O1 Dy1 O15 128.90(18) 2_666 .
O2 Dy1 O15 138.07(18) . .
O16 Dy1 O15 51.70(19) . .
O9 Dy1 O4 73.19(18) . 2_666
O3 Dy1 O4 61.80(17) 2_666 2_666
O18 Dy1 O4 90.78(19) . 2_666
O19 Dy1 O4 138.74(18) . 2_666
O1 Dy1 O4 126.20(17) 2_666 2_666
O2 Dy1 O4 142.10(17) . 2_666
O16 Dy1 O4 73.94(19) . 2_666
O15 Dy1 O4 66.94(18) . 2_666
O9 Dy1 N4 137.6(2) . .
O3 Dy1 N4 91.3(2) 2_666 .
O18 Dy1 N4 93.9(2) . .
O19 Dy1 N4 74.2(2) . .
O1 Dy1 N4 106.8(2) 2_666 .
O2 Dy1 N4 150.02(19) . .
O16 Dy1 N4 26.0(2) . .
O15 Dy1 N4 25.83(19) . .
O4 Dy1 N4 66.5(2) 2_666 .
O9 Dy1 Cu3 33.77(13) . .
O3 Dy1 Cu3 93.92(14) 2_666 .
O18 Dy1 Cu3 76.01(14) . .
O19 Dy1 Cu3 109.38(15) . .
O1 Dy1 Cu3 85.07(12) 2_666 .
O2 Dy1 Cu3 35.29(12) . .
O16 Dy1 Cu3 164.58(14) . .
O15 Dy1 Cu3 143.29(14) . .
O4 Dy1 Cu3 106.82(13) 2_666 .
N4 Dy1 Cu3 168.17(15) . .
O9 Dy1 Cu2 90.24(14) . 2_666
O3 Dy1 Cu2 32.33(12) 2_666 2_666
O18 Dy1 Cu2 160.96(14) . 2_666
O19 Dy1 Cu2 108.03(14) . 2_666
O1 Dy1 Cu2 33.46(11) 2_666 2_666
O2 Dy1 Cu2 84.95(12) . 2_666
O16 Dy1 Cu2 79.63(14) . 2_666
O15 Dy1 Cu2 130.51(14) . 2_666
O4 Dy1 Cu2 94.12(12) 2_666 2_666
N4 Dy1 Cu2 104.90(15) . 2_666
Cu3 Dy1 Cu2 84.97(3) . 2_666
O1 Cu1 O1 180.00(11) . 2_666
O1 Cu1 O2 95.7(2) . .
O1 Cu1 O2 84.3(2) 2_666 .
O1 Cu1 O2 84.3(2) . 2_666
O1 Cu1 O2 95.7(2) 2_666 2_666
O2 Cu1 O2 180.0 . 2_666
O1 Cu1 Br1 94.59(14) . .
O1 Cu1 Br1 85.41(14) 2_666 .
O2 Cu1 Br1 88.24(14) . .
O2 Cu1 Br1 91.76(14) 2_666 .
O1 Cu1 Br1 85.41(14) . 2_666
O1 Cu1 Br1 94.59(14) 2_666 2_666
O2 Cu1 Br1 91.76(14) . 2_666
O2 Cu1 Br1 88.24(14) 2_666 2_666
Br1 Cu1 Br1 180.0 . 2_666
O1 Cu1 Dy1 42.14(15) . 2_666
O1 Cu1 Dy1 137.86(15) 2_666 2_666
O2 Cu1 Dy1 137.76(15) . 2_666
O2 Cu1 Dy1 42.24(15) 2_666 2_666
Br1 Cu1 Dy1 95.933(16) . 2_666
Br1 Cu1 Dy1 84.067(16) 2_666 2_666
O1 Cu1 Dy1 137.86(15) . .
O1 Cu1 Dy1 42.14(15) 2_666 .
O2 Cu1 Dy1 42.24(15) . .
O2 Cu1 Dy1 137.76(15) 2_666 .
Br1 Cu1 Dy1 84.067(16) . .
Br1 Cu1 Dy1 95.933(16) 2_666 .
Dy1 Cu1 Dy1 180.000(12) 2_666 .
O3 Cu2 N1 94.5(3) . .
O3 Cu2 O5 173.5(2) . .
N1 Cu2 O5 84.9(2) . .
O3 Cu2 O1 83.4(2) . .
N1 Cu2 O1 170.5(3) . .
O5 Cu2 O1 96.1(2) . .
O3 Cu2 Br1 95.34(17) . 2_666
N1 Cu2 Br1 102.5(2) . 2_666
O5 Cu2 Br1 91.13(16) . 2_666
O1 Cu2 Br1 86.90(16) . 2_666
O3 Cu2 Dy1 41.55(16) . 2_666
N1 Cu2 Dy1 136.1(2) . 2_666
O5 Cu2 Dy1 138.64(16) . 2_666
O1 Cu2 Dy1 42.65(15) . 2_666
Br1 Cu2 Dy1 85.24(3) 2_666 2_666
O9 Cu3 N2 86.3(3) . .
O9 Cu3 O7 170.6(2) . .
N2 Cu3 O7 93.7(3) . .
O9 Cu3 O2 86.3(2) . .
N2 Cu3 O2 169.8(3) . .
O7 Cu3 O2 94.7(2) . .
O9 Cu3 Br1 90.84(17) . .
N2 Cu3 Br1 85.9(2) . .
O7 Cu3 Br1 98.53(16) . .
O2 Cu3 Br1 87.20(15) . .
O9 Cu3 Dy1 41.01(16) . .
N2 Cu3 Dy1 126.4(2) . .
O7 Cu3 Dy1 139.90(15) . .
O2 Cu3 Dy1 45.45(15) . .
Br1 Cu3 Dy1 85.79(3) . .
O5 Cu4 O13 168.7(2) . .
O5 Cu4 O6 91.8(2) . .
O13 Cu4 O6 79.0(2) . .
O5 Cu4 O7 89.8(2) . .
O13 Cu4 O7 95.6(2) . .
O6 Cu4 O7 153.8(2) . .
O5 Cu4 Br2 93.11(15) . .
O13 Cu4 Br2 96.55(17) . .
O6 Cu4 Br2 113.05(16) . .
O7 Cu4 Br2 92.92(14) . .
O5 Cu4 Cu5 131.83(16) . .
O13 Cu4 Cu5 40.32(18) . .
O6 Cu4 Cu5 40.54(15) . .
O7 Cu4 Cu5 134.95(15) . .
Br2 Cu4 Cu5 99.90(4) . .
O11 Cu5 O6 97.4(3) . .
O11 Cu5 O13 179.4(3) . .
O6 Cu5 O13 82.0(2) . .
O11 Cu5 N3 95.8(3) . .
O6 Cu5 N3 166.6(3) . .
O13 Cu5 N3 84.8(3) . .
O11 Cu5 Cu4 138.4(2) . .
O6 Cu5 Cu4 42.92(17) . .
O13 Cu5 Cu4 41.04(17) . .
N3 Cu5 Cu4 123.8(3) . .
Cu2 Br1 Cu1 68.20(3) 2_666 .
Cu2 Br1 Cu3 103.93(4) 2_666 .
Cu1 Br1 Cu3 66.91(3) . .
Cu1 O1 Cu2 111.5(2) . .
Cu1 O1 Dy1 104.8(2) . 2_666
Cu2 O1 Dy1 103.9(2) . 2_666
Cu1 O1 H1 112.0 . .
Cu2 O1 H1 112.0 . .
Dy1 O1 H1 112.0 2_666 .
Cu3 O2 Cu1 111.4(2) . .
Cu3 O2 Dy1 99.3(2) . .
Cu1 O2 Dy1 104.4(2) . .
Cu3 O2 H2 113.5 . .
Cu1 O2 H2 113.5 . .
Dy1 O2 H2 113.5 . .
C1 O3 Cu2 125.7(5) . .
C1 O3 Dy1 127.8(5) . 2_666
Cu2 O3 Dy1 106.1(2) . 2_666
O3 C1 C6 124.7(7) . .
O3 C1 C2 117.5(8) . .
C6 C1 C2 117.8(7) . .
C3 C2 O4 125.3(7) . .
C3 C2 C1 122.5(8) . .
O4 C2 C1 112.2(7) . .
C2 O4 C8 117.4(6) . .
C2 O4 Dy1 120.2(4) . 2_666
C8 O4 Dy1 122.0(5) . 2_666
O4 C8 H8A 109.5 . .
O4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 C3 C4 119.2(8) . .
C2 C3 H3A 120.4 . .
C4 C3 H3A 120.4 . .
C5 C4 C3 120.2(8) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 121.7(9) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
C1 C6 C5 118.7(8) . .
C1 C6 C7 123.5(7) . .
C5 C6 C7 117.9(8) . .
N1 C7 C6 125.7(8) . .
N1 C7 H7A 117.2 . .
C6 C7 H7A 117.2 . .
C7 N1 C9 120.9(7) . .
C7 N1 Cu2 125.3(6) . .
C9 N1 Cu2 113.7(5) . .
N1 C9 C12 113.1(6) . .
N1 C9 C10 105.3(6) . .
C12 C9 C10 111.5(7) . .
N1 C9 C11 110.0(7) . .
C12 C9 C11 108.4(7) . .
C10 C9 C11 108.5(6) . .
O5 C10 C9 110.8(6) . .
O5 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
O5 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C10 O5 Cu4 113.3(4) . .
C10 O5 Cu2 105.5(4) . .
Cu4 O5 Cu2 112.1(3) . .
O6 C11 C9 113.4(7) . .
O6 C11 H11A 108.9 . .
C9 C11 H11A 108.9 . .
O6 C11 H11B 108.9 . .
C9 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C11 O6 Cu5 125.2(5) . .
C11 O6 Cu4 127.0(5) . .
Cu5 O6 Cu4 96.5(2) . .
C9 C12 C13 114.7(7) . .
C9 C12 H12A 108.6 . .
C13 C12 H12A 108.6 . .
C9 C12 H12B 108.6 . .
C13 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C14 O7 Cu3 122.7(5) . .
C14 O7 Cu4 113.8(5) . .
Cu3 O7 Cu4 117.3(2) . .
O7 C14 C15 117.6(7) . .
O7 C14 C19 123.6(7) . .
C15 C14 C19 118.7(7) . .
O8 C15 C16 124.8(8) . .
O8 C15 C14 114.0(7) . .
C16 C15 C14 121.2(8) . .
C15 O8 C21 117.3(7) . .
O8 C21 H21A 109.5 . .
O8 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O8 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C15 C16 C17 119.8(8) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C18 C17 C16 120.4(8) . .
C18 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
C17 C18 C19 121.0(8) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
C18 C19 C14 118.8(8) . .
C18 C19 C20 117.6(7) . .
C14 C19 C20 123.6(7) . .
N2 C20 C19 125.5(7) . .
N2 C20 H20A 117.3 . .
C19 C20 H20A 117.3 . .
C20 N2 C22 124.0(7) . .
C20 N2 Cu3 124.8(6) . .
C22 N2 Cu3 111.2(5) . .
N2 C22 C25 114.7(7) . .
N2 C22 C24 103.9(7) . .
C25 C22 C24 111.1(7) . .
N2 C22 C23 105.1(6) . .
C25 C22 C23 109.9(7) . .
C24 C22 C23 112.1(7) . .
O9 C23 C22 109.0(7) . .
O9 C23 H23A 109.9 . .
C22 C23 H23A 109.9 . .
O9 C23 H23B 109.9 . .
C22 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
C23 O9 Cu3 109.0(5) . .
C23 O9 Dy1 133.0(5) . .
Cu3 O9 Dy1 105.2(2) . .
O10 C24 C22 111.5(7) . .
O10 C24 H24A 109.3 . .
C22 C24 H24A 109.3 . .
O10 C24 H24B 109.3 . .
C22 C24 H24B 109.3 . .
H24A C24 H24B 108.0 . .
C24 O10 H10 109.5 . .
C22 C25 C26 116.5(8) . .
C22 C25 H25A 108.2 . .
C26 C25 H25A 108.2 . .
C22 C25 H25B 108.2 . .
C26 C25 H25B 108.2 . .
H25A C25 H25B 107.3 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 O11 Cu5 124.4(6) . .
O11 C27 C32 126.4(10) . .
O11 C27 C28 117.0(9) . .
C32 C27 C28 116.6(10) . .
O12 C28 C29 125.3(11) . .
O12 C28 C27 113.4(9) . .
C29 C28 C27 121.3(11) . .
C28 O12 C34 116.8(9) . .
O12 C34 H34A 109.5 . .
O12 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O12 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C28 C29 C30 119.9(11) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C31 C30 C29 118.0(10) . .
C31 C30 H30A 121.0 . .
C29 C30 H30A 121.0 . .
C30 C31 C32 123.7(11) . .
C30 C31 H31A 118.2 . .
C32 C31 H31A 118.2 . .
C27 C32 C31 120.4(11) . .
C27 C32 C33 122.8(9) . .
C31 C32 C33 116.7(10) . .
N3 C33 C32 124.8(9) . .
N3 C33 H33A 117.6 . .
C32 C33 H33A 117.6 . .
C33 N3 C35 122.7(8) . .
C33 N3 Cu5 124.8(7) . .
C35 N3 Cu5 112.5(6) . .
C38 C35 N3 111.5(8) . .
C38 C35 C36 111.9(8) . .
N3 C35 C36 104.6(7) . .
C38 C35 C37 112.9(8) . .
N3 C35 C37 107.0(8) . .
C36 C35 C37 108.5(8) . .
O13 C36 C35 109.0(7) . .
O13 C36 H36A 109.9 . .
C35 C36 H36A 109.9 . .
O13 C36 H36B 109.9 . .
C35 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
C36 O13 Cu5 111.2(5) . .
C36 O13 Cu4 131.3(5) . .
Cu5 O13 Cu4 98.6(3) . .
O14 C37 C35 112.4(9) . .
O14 C37 H37A 109.1 . .
C35 C37 H37A 109.1 . .
O14 C37 H37B 109.1 . .
C35 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
C37 O14 H14 109.5 . .
C35 C38 C39 112.9(9) . .
C35 C38 H38A 109.0 . .
C39 C38 H38A 109.0 . .
C35 C38 H38B 109.0 . .
C39 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O17 N4 O15 122.1(7) . .
O17 N4 O16 121.3(8) . .
O15 N4 O16 116.6(7) . .
O17 N4 Dy1 173.5(7) . .
O15 N4 Dy1 58.7(4) . .
O16 N4 Dy1 58.2(4) . .
N4 O15 Dy1 95.5(4) . .
N4 O16 Dy1 95.8(5) . .
C40 O18 Dy1 128.7(5) . .
C40 O18 H18 99(7) . .
Dy1 O18 H18 122(6) . .
O18 C40 H40A 109.5 . .
O18 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O18 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C41 O19 Dy1 135.5(7) . .
C41 O19 H19 101(6) . .
Dy1 O19 H19 117(6) . .
O19 C41 H41A 109.5 . .
O19 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O19 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C51 O51 H51 109.5 . .
O51 C51 H51A 109.5 . .
O51 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O51 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C52 O52 H52 109.5 . .
O52 C52 H52A 109.5 . .
O52 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O52 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O9 2.270(5) .
Dy1 O3 2.384(6) 2_666
Dy1 O18 2.394(6) .
Dy1 O19 2.399(5) .
Dy1 O1 2.410(5) 2_666
Dy1 O2 2.410(5) .
Dy1 O16 2.465(6) .
Dy1 O15 2.477(6) .
Dy1 O4 2.575(5) 2_666
Dy1 N4 2.885(7) .
Dy1 Cu3 3.3376(11) .
Dy1 Cu2 3.4528(11) 2_666
Cu1 O1 1.957(5) .
Cu1 O1 1.957(5) 2_666
Cu1 O2 1.969(5) .
Cu1 O2 1.969(5) 2_666
Cu1 Br1 2.9162(9) .
Cu1 Br1 2.9162(9) 2_666
Cu1 Dy1 3.4717(6) 2_666
Cu2 O3 1.922(5) .
Cu2 N1 1.927(7) .
Cu2 O5 1.950(5) .
Cu2 O1 1.961(5) .
Cu2 Br1 2.8603(13) 2_666
Cu2 Dy1 3.4528(11) 2_666
Cu3 O9 1.923(5) .
Cu3 N2 1.933(6) .
Cu3 O7 1.943(5) .
Cu3 O2 1.954(5) .
Cu3 Br1 2.9627(13) .
Cu4 O5 1.925(5) .
Cu4 O13 1.934(6) .
Cu4 O6 1.996(6) .
Cu4 O7 2.087(5) .
Cu4 Br2 2.6614(13) .
Cu4 Cu5 2.9125(16) .
Cu5 O11 1.890(6) .
Cu5 O6 1.905(5) .
Cu5 O13 1.906(6) .
Cu5 N3 1.933(8) .
Br1 Cu2 2.8603(13) 2_666
O1 Dy1 2.410(5) 2_666
O1 H1 1.0000 .
O2 H2 1.0000 .
O3 C1 1.313(9) .
O3 Dy1 2.384(6) 2_666
C1 C6 1.405(12) .
C1 C2 1.417(11) .
C2 C3 1.365(11) .
C2 O4 1.390(10) .
O4 C8 1.436(9) .
O4 Dy1 2.575(5) 2_666
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C3 C4 1.393(13) .
C3 H3A 0.9500 .
C4 C5 1.362(13) .
C4 H4A 0.9500 .
C5 C6 1.414(11) .
C5 H5A 0.9500 .
C6 C7 1.450(11) .
C7 N1 1.273(10) .
C7 H7A 0.9500 .
N1 C9 1.498(10) .
C9 C12 1.526(11) .
C9 C10 1.531(11) .
C9 C11 1.548(12) .
C10 O5 1.437(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O6 1.410(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.531(13) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O7 C14 1.327(9) .
C14 C15 1.401(11) .
C14 C19 1.425(11) .
C15 O8 1.356(10) .
C15 C16 1.384(11) .
O8 C21 1.437(10) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C16 C17 1.398(13) .
C16 H16A 0.9500 .
C17 C18 1.369(13) .
C17 H17A 0.9500 .
C18 C19 1.413(11) .
C18 H18A 0.9500 .
C19 C20 1.442(12) .
C20 N2 1.275(10) .
C20 H20A 0.9500 .
N2 C22 1.499(10) .
C22 C25 1.514(12) .
C22 C24 1.530(12) .
C22 C23 1.538(11) .
C23 O9 1.425(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O10 1.433(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
O10 H10 0.8400 .
C25 C26 1.516(13) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O11 C27 1.307(12) .
C27 C32 1.396(15) .
C27 C28 1.435(15) .
C28 O12 1.374(13) .
C28 C29 1.384(14) .
O12 C34 1.415(13) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C29 C30 1.437(17) .
C29 H29A 0.9500 .
C30 C31 1.327(16) .
C30 H30A 0.9500 .
C31 C32 1.404(14) .
C31 H31A 0.9500 .
C32 C33 1.472(15) .
C33 N3 1.279(12) .
C33 H33A 0.9500 .
N3 C35 1.513(13) .
C35 C38 1.511(12) .
C35 C36 1.522(13) .
C35 C37 1.540(13) .
C36 O13 1.418(10) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 O14 1.434(12) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
O14 H14 0.8400 .
C38 C39 1.564(16) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
N4 O17 1.227(10) .
N4 O15 1.263(9) .
N4 O16 1.270(9) .
O18 C40 1.450(11) .
O18 H18 0.86(4) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
O19 C41 1.444(14) .
O19 H19 0.86(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
O51 C51 1.377(15) .
O51 H51 0.8400 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O52 C52 1.400(13) .
O52 H52 0.8400 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O53A C53A 1.36(3) .
O53B C53B 1.35(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O7 1.00 2.16 2.913(7) 130.3 .
O1 H1 O8 1.00 2.41 3.049(8) 121.1 .
O2 H2 O5 1.00 1.85 2.651(8) 135.1 .
O10 H10 Br2 0.84 2.56 3.385(7) 167.0 2_656
O14 H14 O51 0.84 1.78 2.624(12) 177.8 .
O18 H18 Br2 0.86(4) 2.49(5) 3.328(6) 165(9) .
O19 H19 Br1 0.86(4) 2.33(4) 3.191(6) 177(9) 2_666
O51 H51 O11 0.84 2.24 2.931(11) 139.4 2_655
O51 H51 O12 0.84 2.28 2.969(12) 139.3 2_655
O52 H52 O10 0.84 1.91 2.748(10) 173.3 .
