#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:37:18 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/76/4347699.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_4347699
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
'C81.5 H118.76 Br4.24 Cu9 Gd2 N8 O38, 6.5(C H4 O)'
_chemical_formula_sum            'C88 H144.76 Br4.24 Cu9 Gd2 N8 O44.5'
_chemical_formula_weight         3252.05
_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     'dual-space direct methods'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                110.153(2)
_cell_angle_beta                 99.826(2)
_cell_angle_gamma                98.254(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6232(3)
_cell_length_b                   13.5258(3)
_cell_length_c                   19.1849(4)
_cell_measurement_reflns_used    23231
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.38
_cell_volume                     2956.56(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_data_collection
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_data_reduction
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_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    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            'Eos CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle kappa-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.076
_diffrn_source                   'SuperNova (Mo) Microfocus Source'
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         12994
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0418
_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)+(0.0309P)²+14.3796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10720
_reflns_number_total             12994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00490_si_003.cif
_cod_data_source_block           IK2086
_cod_original_cell_volume        2956.56(12)
_cod_database_code               4347699
_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   0.535
_shelx_estimated_absorpt_t_max   0.786
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
Gd1 Gd 0.53850(2) 0.39268(2) 0.64133(2) 0.01815(7) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.01687(17) Uani 1 2 d S . P . .
Cu2 Cu 0.60360(5) 0.40403(5) 0.35311(3) 0.01883(13) Uani 1 1 d . . . . .
Cu3 Cu 0.36872(5) 0.25701(5) 0.46743(3) 0.02038(13) Uani 1 1 d . . . . .
Cu4 Cu 0.49069(5) 0.15738(5) 0.31729(3) 0.02160(13) Uani 1 1 d . . . . .
Cu5 Cu 0.49813(6) -0.01566(5) 0.17785(4) 0.02899(15) Uani 1 1 d . . . . .
Br1 Br 0.26686(4) 0.44778(4) 0.49967(3) 0.02242(11) Uani 1 1 d . . . . .
Br2 Br 0.51046(5) 0.05296(4) 0.41295(3) 0.03331(14) Uani 1 1 d . . . . .
O1 O 0.4746(3) 0.4486(3) 0.38873(19) 0.0173(7) Uani 1 1 d D . . . .
H1 H 0.426(4) 0.401(4) 0.366(3) 0.021 Uiso 1 1 d D U . . .
O2 O 0.5116(3) 0.3586(3) 0.50662(19) 0.0176(7) Uani 1 1 d D . . . .
H2 H 0.547(4) 0.328(4) 0.476(3) 0.021 Uiso 1 1 d D U . . .
O3 O 0.5948(3) 0.5112(3) 0.30858(19) 0.0230(7) Uani 1 1 d . . . . .
C1 C 0.6461(4) 0.5209(4) 0.2559(3) 0.0230(11) Uani 1 1 d . . . . .
C2 C 0.6253(4) 0.6032(4) 0.2286(3) 0.0217(10) Uani 1 1 d . . . . .
O4 O 0.5555(3) 0.6622(3) 0.2633(2) 0.0260(8) Uani 1 1 d . . . . .
C8 C 0.5470(5) 0.7610(5) 0.2516(4) 0.0362(14) Uani 1 1 d . . . . .
H8A H 0.4949 0.7949 0.2792 0.054 Uiso 1 1 calc R U . . .
H8B H 0.6195 0.8104 0.2707 0.054 Uiso 1 1 calc R U . . .
H8C H 0.5207 0.7448 0.1969 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6731(5) 0.6196(5) 0.1730(3) 0.0341(13) Uani 1 1 d D . . . .
H3A H 0.6582 0.6749 0.1553 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7430(6) 0.5550(5) 0.1430(4) 0.0432(16) Uani 1 1 d D . . . .
H4A H 0.7757 0.5657 0.1043 0.052 Uiso 0.9834 1 calc R U P A 1
Br11 Br 0.808(3) 0.571(3) 0.069(2) 0.052 Uiso 0.0166 1 d D U P B 2
C5 C 0.7652(5) 0.4757(5) 0.1688(4) 0.0400(15) Uani 1 1 d D . . . .
H5A H 0.8139 0.4326 0.1480 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7175(4) 0.4567(4) 0.2255(3) 0.0267(11) Uani 1 1 d . . . . .
C7 C 0.7484(4) 0.3734(4) 0.2513(3) 0.0275(11) Uani 1 1 d . . . . .
H7A H 0.7990 0.3356 0.2280 0.033 Uiso 1 1 calc R U . . .
N1 N 0.7139(3) 0.3461(3) 0.3027(2) 0.0204(9) Uani 1 1 d . . . . .
C9 C 0.7530(4) 0.2608(4) 0.3259(3) 0.0231(11) Uani 1 1 d . . . . .
C10 C 0.7099(4) 0.2662(4) 0.3966(3) 0.0235(11) Uani 1 1 d . . . . .
H10A H 0.7107 0.1979 0.4047 0.028 Uiso 1 1 calc R U . . .
H10B H 0.7587 0.3257 0.4421 0.028 Uiso 1 1 calc R U . . .
O5 O 0.6003(3) 0.2837(3) 0.38772(19) 0.0188(7) Uani 1 1 d . . . . .
C11 C 0.7040(4) 0.1490(4) 0.2620(3) 0.0284(12) Uani 1 1 d . . . . .
H11A H 0.7283 0.1476 0.2153 0.034 Uiso 1 1 calc R U . . .
H11B H 0.7329 0.0937 0.2777 0.034 Uiso 1 1 calc R U . . .
O6 O 0.5874(3) 0.1224(3) 0.2448(2) 0.0264(8) Uani 1 1 d . . . . .
C12 C 0.8790(4) 0.2783(5) 0.3431(3) 0.0313(12) Uani 1 1 d . . . . .
H12A H 0.9006 0.2246 0.3638 0.038 Uiso 1 1 calc R U . . .
H12B H 0.9019 0.2636 0.2943 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9430(5) 0.3906(5) 0.3992(4) 0.0428(15) Uani 1 1 d . . . . .
H13A H 1.0222 0.3933 0.4061 0.064 Uiso 1 1 calc R U . . .
H13B H 0.9245 0.4448 0.3788 0.064 Uiso 1 1 calc R U . . .
H13C H 0.9232 0.4056 0.4484 0.064 Uiso 1 1 calc R U . . .
O7 O 0.3664(3) 0.2286(3) 0.36077(19) 0.0210(7) Uani 1 1 d . . . . .
C14 C 0.2730(4) 0.2062(4) 0.3079(3) 0.0232(11) Uani 1 1 d . . . . .
C15 C 0.2820(4) 0.2219(4) 0.2398(3) 0.0255(11) Uani 1 1 d . . . . .
O8 O 0.3873(3) 0.2576(3) 0.2374(2) 0.0282(8) Uani 1 1 d . . . . .
C21 C 0.4075(5) 0.2468(5) 0.1642(3) 0.0382(14) Uani 1 1 d . . . . .
H21A H 0.4858 0.2752 0.1701 0.057 Uiso 1 1 calc R U . . .
H21B H 0.3873 0.1704 0.1302 0.057 Uiso 1 1 calc R U . . .
H21C H 0.3632 0.2874 0.1422 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1885(5) 0.2025(5) 0.1828(3) 0.0358(14) Uani 1 1 d D . . . .
H16A H 0.1947 0.2166 0.1383 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0856(5) 0.1624(5) 0.1913(3) 0.0408(15) Uani 1 1 d D . . . .
H17A H 0.0217 0.1482 0.1521 0.049 Uiso 0.9383 1 calc R U P C 1
Br12 Br -0.0344(9) 0.1544(9) 0.1214(6) 0.049 Uiso 0.0617 1 d D U P D 2
C18 C 0.0755(5) 0.1434(5) 0.2552(3) 0.0326(13) Uani 1 1 d D . . . .
H18A H 0.0046 0.1147 0.2593 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1675(4) 0.1650(4) 0.3155(3) 0.0245(11) Uani 1 1 d . . . . .
C20 C 0.1489(4) 0.1439(4) 0.3819(3) 0.0251(11) Uani 1 1 d . . . . .
H20A H 0.0777 0.1054 0.3783 0.030 Uiso 1 1 calc R U . . .
N2 N 0.2203(3) 0.1726(3) 0.4450(2) 0.0225(9) Uani 1 1 d . . . . .
C22 C 0.1983(4) 0.1487(4) 0.5115(3) 0.0251(11) Uani 1 1 d . . . . .
C23 C 0.2717(4) 0.2428(4) 0.5818(3) 0.0259(11) Uani 1 1 d . . . . .
H23A H 0.2405 0.3078 0.5902 0.031 Uiso 1 1 calc R U . . .
H23B H 0.2746 0.2243 0.6277 0.031 Uiso 1 1 calc R U . . .
O9 O 0.3806(3) 0.2645(3) 0.5706(2) 0.0240(8) Uani 1 1 d . . . . .
C24 C 0.2357(5) 0.0427(5) 0.5023(3) 0.0345(13) Uani 1 1 d . . . . .
H24A H 0.1826 -0.0172 0.4593 0.041 Uiso 1 1 calc R U . . .
H24B H 0.3084 0.0475 0.4894 0.041 Uiso 1 1 calc R U . . .
O10 O 0.2438(4) 0.0190(4) 0.5698(3) 0.0534(13) Uani 1 1 d D . . . .
H10 H 0.310(4) -0.002(7) 0.579(5) 0.080 Uiso 1 1 d D U . . .
C25 C 0.0781(4) 0.1370(5) 0.5175(4) 0.0341(13) Uani 1 1 d . . . . .
H25A H 0.0323 0.0769 0.4711 0.041 Uiso 1 1 calc R U . . .
H25B H 0.0719 0.1165 0.5617 0.041 Uiso 1 1 calc R U . . .
C26 C 0.0303(5) 0.2363(6) 0.5266(4) 0.0511(18) Uani 1 1 d . . . . .
H26A H -0.0465 0.2205 0.5300 0.077 Uiso 1 1 calc R U . . .
H26B H 0.0732 0.2961 0.5734 0.077 Uiso 1 1 calc R U . . .
H26C H 0.0334 0.2564 0.4825 0.077 Uiso 1 1 calc R U . . .
O11 O 0.6041(4) -0.0670(3) 0.1248(2) 0.0418(10) Uani 1 1 d . . . . .
C27 C 0.5938(6) -0.1673(5) 0.0784(3) 0.0362(14) Uani 1 1 d . . . . .
C28 C 0.6868(6) -0.1956(6) 0.0505(3) 0.0445(16) Uani 1 1 d . . . . .
O12 O 0.7770(4) -0.1105(4) 0.0772(3) 0.0570(13) Uani 1 1 d . . . . .
C34 C 0.8725(7) -0.1291(9) 0.0509(5) 0.082(3) Uani 1 1 d . . . . .
H34A H 0.9299 -0.0625 0.0741 0.123 Uiso 1 1 calc R U . . .
H34B H 0.8986 -0.1859 0.0652 0.123 Uiso 1 1 calc R U . . .
H34C H 0.8556 -0.1518 -0.0048 0.123 Uiso 1 1 calc R U . . .
C29 C 0.6853(7) -0.2970(6) 0.0021(4) 0.055(2) Uani 1 1 d D . . . .
H29A H 0.7494 -0.3133 -0.0149 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5865(8) -0.3784(6) -0.0230(4) 0.057(2) Uani 1 1 d D . . . .
H30A H 0.5845 -0.4492 -0.0571 0.069 Uiso 0.9603 1 calc R U P E 1
Br13 Br 0.6142(15) -0.5068(14) -0.0805(12) 0.069 Uiso 0.0397 1 d D U P F 2
C31 C 0.4983(7) -0.3554(5) 0.0011(4) 0.0520(19) Uani 1 1 d D . . . .
H31A H 0.4332 -0.4106 -0.0164 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4970(6) -0.2502(5) 0.0530(3) 0.0397(15) Uani 1 1 d . . . . .
C33 C 0.3949(6) -0.2328(5) 0.0769(3) 0.0384(15) Uani 1 1 d . . . . .
H33A H 0.3322 -0.2910 0.0546 0.046 Uiso 1 1 calc R U . . .
N3 N 0.3840(4) -0.1452(3) 0.1253(3) 0.0310(11) Uani 1 1 d . . . . .
C35 C 0.2761(5) -0.1331(4) 0.1474(3) 0.0329(13) Uani 1 1 d . . . . .
C36 C 0.3102(5) -0.0464(4) 0.2290(3) 0.0336(13) Uani 1 1 d . . . . .
H36A H 0.2455 -0.0185 0.2433 0.040 Uiso 1 1 calc R U . . .
H36B H 0.3393 -0.0782 0.2657 0.040 Uiso 1 1 calc R U . . .
O13 O 0.3921(3) 0.0386(3) 0.2316(2) 0.0284(8) Uani 1 1 d . . . . .
C37 C 0.2122(5) -0.0874(5) 0.0941(4) 0.0424(15) Uani 1 1 d . . . . .
H37A H 0.1464 -0.0681 0.1124 0.051 Uiso 1 1 calc R U . . .
H37B H 0.2595 -0.0206 0.0967 0.051 Uiso 1 1 calc R U . . .
O14 O 0.1785(5) -0.1606(4) 0.0175(3) 0.0639(15) Uani 1 1 d D . . . .
H14 H 0.207(7) -0.126(7) -0.011(5) 0.096 Uiso 1 1 d D U . . .
C38 C 0.2106(6) -0.2384(5) 0.1453(4) 0.0460(16) Uani 1 1 d . . . . .
H38A H 0.1843 -0.2893 0.0914 0.055 Uiso 1 1 calc R U . . .
H38B H 0.2606 -0.2706 0.1724 0.055 Uiso 1 1 calc R U . . .
C39 C 0.1123(7) -0.2262(7) 0.1809(5) 0.072(2) Uani 1 1 d . . . . .
H39A H 0.0747 -0.2970 0.1774 0.108 Uiso 1 1 calc R U . . .
H39B H 0.1375 -0.1775 0.2347 0.108 Uiso 1 1 calc R U . . .
H39C H 0.0611 -0.1963 0.1536 0.108 Uiso 1 1 calc R U . . .
N4 N 0.6808(4) 0.4625(4) 0.7945(3) 0.0388(12) Uani 1 1 d . . . . .
O15 O 0.6723(3) 0.3701(3) 0.7440(2) 0.0300(8) Uani 1 1 d . . . . .
O16 O 0.6331(3) 0.5273(3) 0.7731(2) 0.0377(10) Uani 1 1 d . . . . .
O17 O 0.7318(5) 0.4877(4) 0.8603(3) 0.0684(17) Uani 1 1 d . . . . .
O18 O 0.5931(3) 0.2212(3) 0.5963(2) 0.0319(9) Uani 1 1 d D . . . .
H18 H 0.550(5) 0.171(4) 0.557(3) 0.048 Uiso 1 1 d D U . . .
C40 C 0.7000(5) 0.1970(5) 0.6041(4) 0.0461(16) Uani 1 1 d D . . . .
H40A H 0.6930 0.1190 0.5791 0.069 Uiso 1 1 calc R U . . .
H40B H 0.7448 0.2349 0.5802 0.069 Uiso 1 1 calc R U . . .
H40C H 0.7356 0.2206 0.6585 0.069 Uiso 1 1 calc R U . . .
O19 O 0.7228(3) 0.4531(4) 0.6286(2) 0.0380(10) Uani 1 1 d D . . . .
H19 H 0.729(6) 0.467(6) 0.589(3) 0.057 Uiso 1 1 d D U . . .
C41A C 0.8291(9) 0.5001(10) 0.6781(7) 0.080(4) Uiso 0.75 1 d D . P G 1
H41A H 0.8822 0.5120 0.6485 0.120 Uiso 0.75 1 calc R U P G 1
H41B H 0.8278 0.5693 0.7170 0.120 Uiso 0.75 1 calc R U P G 1
H41C H 0.8509 0.4516 0.7031 0.120 Uiso 0.75 1 calc R U P G 1
O54B O 0.9129(17) 0.5487(16) 0.7539(12) 0.059(5) Uiso 0.25 1 d D . P H 2
C54B C 0.947(3) 0.448(2) 0.730(2) 0.081(11) Uiso 0.25 1 d D . P H 2
O51 O 0.2930(7) -0.0851(6) -0.0648(4) 0.099(2) Uani 1 1 d D . . . .
H51 H 0.3110 -0.0206 -0.0605 0.148 Uiso 1 1 calc R U . . .
C51 C 0.3857(8) -0.1325(9) -0.0693(5) 0.084(3) Uani 1 1 d D . . . .
H51A H 0.4078 -0.1368 -0.1166 0.127 Uiso 1 1 calc R U . . .
H51B H 0.3668 -0.2052 -0.0691 0.127 Uiso 1 1 calc R U . . .
H51C H 0.4467 -0.0883 -0.0253 0.127 Uiso 1 1 calc R U . . .
O52 O 0.1068(5) 0.0039(5) 0.6656(3) 0.0694(16) Uani 1 1 d D . . . .
H52 H 0.1470 0.0124 0.6365 0.104 Uiso 1 1 calc R U . . .
C52 C 0.1345(8) 0.0977(7) 0.7343(5) 0.086(3) Uani 1 1 d D . . . .
H52A H 0.2047 0.0992 0.7662 0.130 Uiso 1 1 calc R U . . .
H52B H 0.0765 0.0961 0.7622 0.130 Uiso 1 1 calc R U . . .
H52C H 0.1413 0.1623 0.7218 0.130 Uiso 1 1 calc R U . . .
O53A O -0.062(3) 0.376(3) 0.053(2) 0.243(14) Uiso 0.5 1 d D . P I 1
C53A C 0.020(2) 0.311(2) 0.0524(17) 0.111(8) Uiso 0.5 1 d D . P I 1
O53B O -0.0040(18) 0.3472(17) 0.0941(11) 0.134(7) Uiso 0.5 1 d D . P J 3
C53B C 0.016(2) 0.4143(19) 0.0509(13) 0.101(7) Uiso 0.5 1 d D . P J 3
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'
Cu Cu 0.3201 1.2651 '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'
Gd Gd -0.1653 3.9035 '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 Gd1 O3 80.94(12) . 2_666
O9 Gd1 O2 68.36(11) . .
O3 Gd1 O2 109.48(11) 2_666 .
O9 Gd1 O18 73.40(13) . .
O3 Gd1 O18 147.30(13) 2_666 .
O2 Gd1 O18 79.67(12) . .
O9 Gd1 O1 106.80(11) . 2_666
O3 Gd1 O1 64.87(11) 2_666 2_666
O2 Gd1 O1 66.24(11) . 2_666
O18 Gd1 O1 142.05(13) . 2_666
O9 Gd1 O19 138.96(14) . .
O3 Gd1 O19 132.34(14) 2_666 .
O2 Gd1 O19 76.68(12) . .
O18 Gd1 O19 79.93(15) . .
O1 Gd1 O19 76.53(12) 2_666 .
O9 Gd1 O15 122.42(12) . .
O3 Gd1 O15 111.79(12) 2_666 .
O2 Gd1 O15 138.50(12) . .
O18 Gd1 O15 68.08(12) . .
O1 Gd1 O15 129.91(12) 2_666 .
O19 Gd1 O15 72.67(13) . .
O9 Gd1 O16 143.65(13) . .
O3 Gd1 O16 72.62(13) 2_666 .
O2 Gd1 O16 144.09(13) . .
O18 Gd1 O16 118.71(13) . .
O1 Gd1 O16 84.26(12) 2_666 .
O19 Gd1 O16 76.87(15) . .
O15 Gd1 O16 51.01(12) . .
O9 Gd1 O4 72.86(12) . 2_666
O3 Gd1 O4 61.45(11) 2_666 2_666
O2 Gd1 O4 141.18(11) . 2_666
O18 Gd1 O4 91.33(13) . 2_666
O1 Gd1 O4 125.65(11) 2_666 2_666
O19 Gd1 O4 139.17(12) . 2_666
O15 Gd1 O4 67.12(12) . 2_666
O16 Gd1 O4 72.73(13) . 2_666
O9 Gd1 N4 136.46(14) . .
O3 Gd1 N4 91.29(13) 2_666 .
O2 Gd1 N4 151.40(13) . .
O18 Gd1 N4 93.53(14) . .
O1 Gd1 N4 108.25(13) 2_666 .
O19 Gd1 N4 74.78(15) . .
O15 Gd1 N4 25.49(13) . .
O16 Gd1 N4 25.62(13) . .
O4 Gd1 N4 65.98(14) 2_666 .
O9 Gd1 Cu3 33.58(8) . .
O3 Gd1 Cu3 93.79(9) 2_666 .
O2 Gd1 Cu3 34.91(7) . .
O18 Gd1 Cu3 75.85(9) . .
O1 Gd1 Cu3 84.70(8) 2_666 .
O19 Gd1 Cu3 109.92(10) . .
O15 Gd1 Cu3 142.88(9) . .
O16 Gd1 Cu3 165.24(9) . .
O4 Gd1 Cu3 106.27(8) 2_666 .
N4 Gd1 Cu3 167.03(10) . .
O9 Gd1 Cu2 90.19(9) . 2_666
O3 Gd1 Cu2 32.15(7) 2_666 2_666
O2 Gd1 Cu2 84.79(8) . 2_666
O18 Gd1 Cu2 160.63(9) . 2_666
O1 Gd1 Cu2 33.26(8) 2_666 2_666
O19 Gd1 Cu2 107.74(10) . 2_666
O15 Gd1 Cu2 130.90(9) . 2_666
O16 Gd1 Cu2 80.61(9) . 2_666
O4 Gd1 Cu2 93.60(8) 2_666 2_666
N4 Gd1 Cu2 105.59(10) . 2_666
Cu3 Gd1 Cu2 84.784(16) . 2_666
O1 Cu1 O1 180.0 2_666 .
O1 Cu1 O2 95.58(13) 2_666 2_666
O1 Cu1 O2 84.42(13) . 2_666
O1 Cu1 O2 84.42(13) 2_666 .
O1 Cu1 O2 95.58(13) . .
O2 Cu1 O2 180.0 2_666 .
O1 Cu1 Br1 85.26(9) 2_666 .
O1 Cu1 Br1 94.74(9) . .
O2 Cu1 Br1 92.16(9) 2_666 .
O2 Cu1 Br1 87.84(9) . .
O1 Cu1 Gd1 42.27(9) 2_666 .
O1 Cu1 Gd1 137.73(9) . .
O2 Cu1 Gd1 137.83(10) 2_666 .
O2 Cu1 Gd1 42.17(10) . .
Br1 Cu1 Gd1 84.189(10) . .
O1 Cu1 Gd1 137.73(9) 2_666 2_666
O1 Cu1 Gd1 42.27(9) . 2_666
O2 Cu1 Gd1 42.17(10) 2_666 2_666
O2 Cu1 Gd1 137.83(10) . 2_666
Br1 Cu1 Gd1 95.811(10) . 2_666
Gd1 Cu1 Gd1 180.0 . 2_666
O3 Cu2 N1 95.11(16) . .
O3 Cu2 O5 173.44(15) . .
N1 Cu2 O5 84.39(15) . .
O3 Cu2 O1 83.46(14) . .
N1 Cu2 O1 170.83(16) . .
O5 Cu2 O1 95.99(13) . .
O3 Cu2 Br1 95.46(11) . 2_666
N1 Cu2 Br1 102.60(12) . 2_666
O5 Cu2 Br1 91.03(10) . 2_666
O1 Cu2 Br1 86.56(10) . 2_666
O3 Cu2 Gd1 41.55(10) . 2_666
N1 Cu2 Gd1 136.66(12) . 2_666
O5 Cu2 Gd1 138.59(10) . 2_666
O1 Cu2 Gd1 42.67(9) . 2_666
Br1 Cu2 Gd1 85.194(18) 2_666 2_666
O9 Cu3 O7 170.69(15) . .
O9 Cu3 N2 86.31(16) . .
O7 Cu3 N2 93.84(16) . .
O9 Cu3 O2 86.18(14) . .
O7 Cu3 O2 94.72(14) . .
N2 Cu3 O2 169.67(16) . .
O9 Cu3 Br1 91.07(11) . .
O7 Cu3 Br1 98.23(10) . .
N2 Cu3 Br1 85.94(13) . .
O2 Cu3 Br1 87.13(10) . .
O9 Cu3 Gd1 41.29(10) . .
O7 Cu3 Gd1 139.55(10) . .
N2 Cu3 Gd1 126.61(13) . .
O2 Cu3 Gd1 45.06(10) . .
Br1 Cu3 Gd1 85.771(18) . .
O13 Cu4 O5 168.72(15) . .
O13 Cu4 O6 79.00(15) . .
O5 Cu4 O6 91.77(14) . .
O13 Cu4 O7 95.82(14) . .
O5 Cu4 O7 89.69(13) . .
O6 Cu4 O7 154.24(14) . .
O13 Cu4 Br2 96.39(11) . .
O5 Cu4 Br2 93.11(10) . .
O6 Cu4 Br2 112.31(11) . .
O7 Cu4 Br2 93.28(9) . .
O13 Cu4 Cu5 40.29(11) . .
O5 Cu4 Cu5 131.92(10) . .
O6 Cu4 Cu5 40.71(10) . .
O7 Cu4 Cu5 135.25(9) . .
Br2 Cu4 Cu5 98.97(3) . .
O11 Cu5 O13 179.09(17) . .
O11 Cu5 O6 97.67(17) . .
O13 Cu5 O6 81.56(15) . .
O11 Cu5 N3 95.77(19) . .
O13 Cu5 N3 85.01(18) . .
O6 Cu5 N3 166.41(18) . .
O11 Cu5 Cu4 138.34(13) . .
O13 Cu5 Cu4 41.05(11) . .
O6 Cu5 Cu4 42.59(11) . .
N3 Cu5 Cu4 123.88(15) . .
Cu2 Br1 Cu1 68.189(16) 2_666 .
Cu2 Br1 Cu3 104.18(2) 2_666 .
Cu1 Br1 Cu3 67.078(15) . .
Cu1 O1 Cu2 112.02(16) . .
Cu1 O1 Gd1 104.92(14) . 2_666
Cu2 O1 Gd1 104.07(13) . 2_666
Cu1 O1 H1 116(4) . .
Cu2 O1 H1 106(4) . .
Gd1 O1 H1 113(4) 2_666 .
Cu3 O2 Cu1 111.57(16) . .
Cu3 O2 Gd1 100.02(13) . .
Cu1 O2 Gd1 104.38(14) . .
Cu3 O2 H2 102(4) . .
Cu1 O2 H2 110(4) . .
Gd1 O2 H2 129(4) . .
C1 O3 Cu2 125.2(3) . .
C1 O3 Gd1 128.3(3) . 2_666
Cu2 O3 Gd1 106.29(14) . 2_666
O3 C1 C6 125.2(4) . .
O3 C1 C2 116.2(4) . .
C6 C1 C2 118.6(4) . .
O4 C2 C3 125.2(5) . .
O4 C2 C1 113.5(4) . .
C3 C2 C1 121.3(5) . .
C2 O4 C8 117.8(4) . .
C2 O4 Gd1 120.1(3) . 2_666
C8 O4 Gd1 121.8(3) . 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 119.6(5) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C5 C4 C3 120.3(5) . .
C5 C4 Br11 117.7(8) . .
C3 C4 Br11 122.0(8) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 121.4(5) . .
C4 C5 H5A 119.3 . .
C6 C5 H5A 119.3 . .
C1 C6 C5 118.8(5) . .
C1 C6 C7 123.4(5) . .
C5 C6 C7 117.8(5) . .
N1 C7 C6 126.2(5) . .
N1 C7 H7A 116.9 . .
C6 C7 H7A 116.9 . .
C7 N1 C9 121.7(4) . .
C7 N1 Cu2 124.5(4) . .
C9 N1 Cu2 113.8(3) . .
N1 C9 C10 105.5(4) . .
N1 C9 C12 111.9(4) . .
C10 C9 C12 111.4(4) . .
N1 C9 C11 110.3(4) . .
C10 C9 C11 109.4(4) . .
C12 C9 C11 108.3(4) . .
O5 C10 C9 110.7(4) . .
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 113.4(3) . .
C10 O5 Cu2 105.7(3) . .
Cu4 O5 Cu2 111.48(16) . .
O6 C11 C9 112.7(4) . .
O6 C11 H11A 109.1 . .
C9 C11 H11A 109.1 . .
O6 C11 H11B 109.1 . .
C9 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C11 O6 Cu5 124.7(3) . .
C11 O6 Cu4 127.5(3) . .
Cu5 O6 Cu4 96.70(16) . .
C13 C12 C9 116.0(5) . .
C13 C12 H12A 108.3 . .
C9 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
C9 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
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 122.5(3) . .
C14 O7 Cu4 113.7(3) . .
Cu3 O7 Cu4 117.27(16) . .
O7 C14 C15 117.1(5) . .
O7 C14 C19 123.9(4) . .
C15 C14 C19 118.9(5) . .
O8 C15 C16 125.5(5) . .
O8 C15 C14 114.0(4) . .
C16 C15 C14 120.6(5) . .
C15 O8 C21 117.3(4) . .
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 119.7(5) . .
C15 C16 H16A 120.2 . .
C17 C16 H16A 120.2 . .
C18 C17 C16 120.7(5) . .
C18 C17 Br12 121.1(6) . .
C16 C17 Br12 117.7(6) . .
C18 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
C17 C18 C19 121.7(5) . .
C17 C18 H18A 119.2 . .
C19 C18 H18A 119.2 . .
C18 C19 C14 118.4(5) . .
C18 C19 C20 117.9(5) . .
C14 C19 C20 123.6(5) . .
N2 C20 C19 125.4(5) . .
N2 C20 H20A 117.3 . .
C19 C20 H20A 117.3 . .
C20 N2 C22 123.8(4) . .
C20 N2 Cu3 124.8(4) . .
C22 N2 Cu3 111.4(3) . .
N2 C22 C25 115.1(4) . .
N2 C22 C23 105.3(4) . .
C25 C22 C23 109.9(4) . .
N2 C22 C24 104.6(4) . .
C25 C22 C24 110.4(4) . .
C23 C22 C24 111.4(5) . .
O9 C23 C22 109.8(4) . .
O9 C23 H23A 109.7 . .
C22 C23 H23A 109.7 . .
O9 C23 H23B 109.7 . .
C22 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
C23 O9 Cu3 108.3(3) . .
C23 O9 Gd1 133.8(3) . .
Cu3 O9 Gd1 105.13(14) . .
O10 C24 C22 112.5(5) . .
O10 C24 H24A 109.1 . .
C22 C24 H24A 109.1 . .
O10 C24 H24B 109.1 . .
C22 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
C24 O10 H10 108(5) . .
C26 C25 C22 115.9(5) . .
C26 C25 H25A 108.3 . .
C22 C25 H25A 108.3 . .
C26 C25 H25B 108.3 . .
C22 C25 H25B 108.3 . .
H25A C25 H25B 107.4 . .
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 124.9(4) . .
O11 C27 C28 117.6(6) . .
O11 C27 C32 125.6(6) . .
C28 C27 C32 116.8(5) . .
C29 C28 O12 124.2(7) . .
C29 C28 C27 122.5(7) . .
O12 C28 C27 113.3(5) . .
C28 O12 C34 117.8(6) . .
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 119.4(7) . .
C28 C29 H29A 120.3 . .
C30 C29 H29A 120.3 . .
C31 C30 C29 120.0(6) . .
C31 C30 Br13 131.0(8) . .
C29 C30 Br13 108.8(8) . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C30 Br13 O17 121.4(10) . 1_544
C30 C31 C32 122.3(7) . .
C30 C31 H31A 118.8 . .
C32 C31 H31A 118.8 . .
C27 C32 C31 118.9(6) . .
C27 C32 C33 122.9(5) . .
C31 C32 C33 118.2(6) . .
N3 C33 C32 124.6(6) . .
N3 C33 H33A 117.7 . .
C32 C33 H33A 117.7 . .
C33 N3 C35 121.8(5) . .
C33 N3 Cu5 125.6(5) . .
C35 N3 Cu5 112.7(3) . .
N3 C35 C38 112.4(5) . .
N3 C35 C36 103.9(4) . .
C38 C35 C36 111.3(5) . .
N3 C35 C37 107.4(5) . .
C38 C35 C37 112.7(5) . .
C36 C35 C37 108.6(5) . .
O13 C36 C35 109.0(5) . .
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 111.1(3) . .
C36 O13 Cu4 131.1(3) . .
Cu5 O13 Cu4 98.66(17) . .
O14 C37 C35 112.9(5) . .
O14 C37 H37A 109.0 . .
C35 C37 H37A 109.0 . .
O14 C37 H37B 109.0 . .
C35 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
C37 O14 H14 107(6) . .
C39 C38 C35 114.4(6) . .
C39 C38 H38A 108.7 . .
C35 C38 H38A 108.7 . .
C39 C38 H38B 108.7 . .
C35 C38 H38B 108.7 . .
H38A C38 H38B 107.6 . .
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 121.7(5) . .
O17 N4 O16 121.8(5) . .
O15 N4 O16 116.5(4) . .
O17 N4 Gd1 174.0(5) . .
O15 N4 Gd1 58.2(2) . .
O16 N4 Gd1 58.7(3) . .
N4 O15 Gd1 96.3(3) . .
N4 O16 Gd1 95.7(3) . .
N4 O17 Br13 104.1(8) . 1_566
C40 O18 Gd1 130.3(3) . .
C40 O18 H18 108(5) . .
Gd1 O18 H18 117(5) . .
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 . .
C41A O19 Gd1 136.6(6) . .
C41A O19 H19 103(5) . .
Gd1 O19 H19 118(5) . .
O19 C41A H41A 109.5 . .
O19 C41A H41B 109.5 . .
H41A C41A H41B 109.5 . .
O19 C41A H41C 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A 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
Gd1 O9 2.298(3) .
Gd1 O3 2.401(3) 2_666
Gd1 O2 2.417(3) .
Gd1 O18 2.426(4) .
Gd1 O1 2.427(3) 2_666
Gd1 O19 2.434(4) .
Gd1 O15 2.501(4) .
Gd1 O16 2.511(4) .
Gd1 O4 2.594(3) 2_666
Gd1 N4 2.925(5) .
Gd1 Cu3 3.3620(6) .
Gd1 Cu2 3.4741(6) 2_666
Cu1 O1 1.955(3) 2_666
Cu1 O1 1.955(3) .
Cu1 O2 1.984(3) 2_666
Cu1 O2 1.984(3) .
Cu1 Br1 2.9246(5) .
Cu1 Gd1 3.4871(2) 2_666
Cu2 O3 1.926(3) .
Cu2 N1 1.934(4) .
Cu2 O5 1.957(3) .
Cu2 O1 1.964(3) .
Cu2 Br1 2.8725(8) 2_666
Cu2 Gd1 3.4741(6) 2_666
Cu3 O9 1.926(3) .
Cu3 O7 1.942(3) .
Cu3 N2 1.942(4) .
Cu3 O2 1.954(3) .
Cu3 Br1 2.9694(8) .
Cu4 O13 1.934(4) .
Cu4 O5 1.937(3) .
Cu4 O6 1.984(4) .
Cu4 O7 2.100(3) .
Cu4 Br2 2.6751(8) .
Cu4 Cu5 2.9117(9) .
Cu5 O11 1.884(4) .
Cu5 O13 1.904(4) .
Cu5 O6 1.912(4) .
Cu5 N3 1.929(5) .
Br1 Cu2 2.8725(8) 2_666
O1 Gd1 2.427(3) 2_666
O1 H1 0.77(3) .
O2 H2 0.83(3) .
O3 C1 1.322(6) .
O3 Gd1 2.401(3) 2_666
C1 C6 1.400(7) .
C1 C2 1.421(7) .
C2 O4 1.376(6) .
C2 C3 1.377(7) .
O4 C8 1.445(6) .
O4 Gd1 2.594(3) 2_666
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C3 C4 1.387(9) .
C3 H3A 0.9500 .
C4 C5 1.371(8) .
C4 Br11 1.824(19) .
C4 H4A 0.9500 .
C5 C6 1.409(7) .
C5 H5A 0.9500 .
C6 C7 1.454(7) .
C7 N1 1.285(6) .
C7 H7A 0.9500 .
N1 C9 1.488(6) .
C9 C10 1.527(7) .
C9 C12 1.534(7) .
C9 C11 1.538(7) .
C10 O5 1.428(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O6 1.417(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.530(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O7 C14 1.337(6) .
C14 C15 1.415(7) .
C14 C19 1.420(7) .
C15 O8 1.362(6) .
C15 C16 1.389(7) .
O8 C21 1.432(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C16 C17 1.393(9) .
C16 H16A 0.9500 .
C17 C18 1.359(8) .
C17 Br12 1.806(12) .
C17 H17A 0.9500 .
C18 C19 1.408(7) .
C18 H18A 0.9500 .
C19 C20 1.446(7) .
C20 N2 1.278(7) .
C20 H20A 0.9500 .
N2 C22 1.480(6) .
C22 C25 1.532(7) .
C22 C23 1.533(7) .
C22 C24 1.535(7) .
C23 O9 1.432(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O10 1.429(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
O10 H10 0.93(4) .
C25 C26 1.518(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O11 C27 1.314(7) .
C27 C28 1.419(9) .
C27 C32 1.420(9) .
C28 C29 1.361(9) .
C28 O12 1.379(9) .
O12 C34 1.406(9) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C29 C30 1.427(11) .
C29 H29A 0.9500 .
C30 C31 1.313(11) .
C30 Br13 1.829(17) .
C30 H30A 0.9500 .
Br13 O17 2.011(19) 1_544
C31 C32 1.434(8) .
C31 H31A 0.9500 .
C32 C33 1.463(9) .
C33 N3 1.272(7) .
C33 H33A 0.9500 .
N3 C35 1.509(8) .
C35 C38 1.524(8) .
C35 C36 1.540(8) .
C35 C37 1.541(8) .
C36 O13 1.411(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 O14 1.409(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
O14 H14 0.92(4) .
C38 C39 1.519(11) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
N4 O17 1.219(6) .
N4 O15 1.266(6) .
N4 O16 1.271(6) .
O17 Br13 2.011(19) 1_566
O18 C40 1.429(7) .
O18 H18 0.86(4) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
O19 C41A 1.418(11) .
O19 H19 0.86(4) .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
O54B C54B 1.440(17) .
O51 C51 1.413(9) .
O51 H51 0.8400 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O52 C52 1.426(9) .
O52 H52 0.8400 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O53A C53A 1.445(16) .
O53B C53B 1.447(15) .
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 0.77(3) 2.30(4) 2.914(4) 137(5) .
O2 H2 O5 0.83(3) 1.87(4) 2.663(5) 159(5) .
O10 H10 Br2 0.93(4) 2.46(4) 3.379(5) 171(7) 2_656
O14 H14 O51 0.92(4) 1.77(5) 2.662(8) 162(9) .
O18 H18 Br2 0.86(4) 2.58(5) 3.345(4) 149(6) .
O19 H19 Br1 0.86(4) 2.37(4) 3.195(4) 163(7) 2_666
O51 H51 O11 0.84 2.28 2.937(8) 135.8 2_655
O51 H51 O12 0.84 2.31 2.978(8) 137.3 2_655
O52 H52 O10 0.84 1.93 2.766(7) 174.3 .
