#------------------------------------------------------------------------------
#$Date: 2019-06-14 10:26:10 +0300 (Fri, 14 Jun 2019) $
#$Revision: 215956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/14/1551418.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_1551418
loop_
_publ_author_name
'Christopher S. Wood'
'Tanya K. Ronson'
'Ana M. Belenguer'
'Julian J. Holstein'
'Jonathan R. Nitschke'
_publ_section_title
;
 Two-stage directed self-assembly of a cyclic [3]catenane
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              354
_journal_page_last               358
_journal_paper_doi               10.1038/nchem.2205
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety
'C234 H234 Br6 Fe6 N30 O36, 6(Br), 6.25(H2O), 0.75(KBr)'
_chemical_formula_sum            'C234 H234 Br12.75 Fe6 K0.75 N30 O42.25'
_chemical_formula_weight         5525.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 116.189(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   59.465(5)
_cell_length_b                   16.8956(15)
_cell_length_c                   62.436(5)
_cell_measurement_reflns_used    9375
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.089
_cell_measurement_theta_min      4.359
_cell_volume                     56290(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            159461
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        16.490
_diffrn_reflns_theta_max         16.491
_diffrn_reflns_theta_min         0.705
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             22420
_exptl_crystal_size_max          0.031
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.011
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.392
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2605
_refine_ls_number_reflns         15975
_refine_ls_number_restraints     5926
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1243
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3352
_refine_ls_wR_factor_ref         0.3586
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10664
_reflns_number_total             15975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2205-s5.cif
_cod_data_source_block           csw351_sq_d
_cod_original_cell_volume        56289(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1551418
_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   0.986
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.21565(7) 1.18732(19) 0.75598(5) 0.1040(12) Uani 1 1 d . U . . .
Fe2 Fe 0.27483(7) 1.4803(2) 1.00490(5) 0.1059(12) Uani 1 1 d . U . . .
Fe3 Fe 0.48109(7) 1.1680(3) 0.94791(7) 0.1369(14) Uani 1 1 d . U . . .
Fe4 Fe 0.22500(6) 1.36352(19) 0.87306(5) 0.0935(10) Uani 1 1 d . U . . .
Fe5 Fe 0.39237(7) 1.3242(2) 0.99709(5) 0.1063(11) Uani 1 1 d . U . . .
Fe6 Fe 0.35610(7) 1.1740(2) 0.83649(6) 0.1062(11) Uani 1 1 d . U . . .
Br1 Br 0.22452(6) 1.12213(16) 0.79547(4) 0.1250(10) Uani 1 1 d . U . . .
Br2 Br 0.24752(5) 1.30121(14) 0.76994(4) 0.1153(10) Uani 1 1 d . U . . .
Br3 Br 0.28173(5) 1.53992(16) 0.97081(4) 0.1187(10) Uani 1 1 d . U . . .
Br4 Br 0.28696(5) 1.33412(16) 1.00240(5) 0.1204(10) Uani 1 1 d . U . . .
Br5 Br 0.45725(6) 1.2964(2) 0.94212(5) 0.1502(12) Uani 1 1 d . U . . .
Br6 Br 0.44352(5) 1.0729(2) 0.93549(5) 0.1429(11) Uani 1 1 d . U . . .
N1 N 0.1922(3) 1.0826(10) 0.7348(3) 0.111(4) Uani 1 1 d D U . . .
N2 N 0.2408(3) 1.1128(10) 0.7486(3) 0.105(4) Uani 1 1 d D U . . .
N3 N 0.3422(3) 1.1301(11) 0.8041(3) 0.110(4) Uani 1 1 d D U . . .
N4 N 0.3874(3) 1.1637(11) 0.8336(3) 0.117(5) Uani 1 1 d D U . . .
N5 N 0.4788(4) 1.1775(14) 0.9121(3) 0.144(6) Uani 1 1 d D U . . .
N6 N 0.5163(4) 1.2286(15) 0.9521(3) 0.160(6) Uani 1 1 d D U . . .
C1 C 0.1669(3) 1.0721(11) 0.7284(3) 0.141(7) Uani 1 1 d DG U . . .
C2 C 0.1504(3) 1.0490(12) 0.7054(3) 0.165(8) Uani 1 1 d DG U . . .
H2 H 0.1564 1.0393 0.6939 0.198 Uiso 1 1 calc R U . . .
C3 C 0.1250(3) 1.0402(14) 0.6994(3) 0.198(10) Uani 1 1 d DG U . . .
H3 H 0.1137 1.0245 0.6836 0.238 Uiso 1 1 calc R U . . .
C4 C 0.1162(3) 1.0545(15) 0.7162(3) 0.232(9) Uani 1 1 d DG U . . .
C5 C 0.1327(4) 1.0775(14) 0.7392(3) 0.204(10) Uani 1 1 d DG U . . .
H5 H 0.1267 1.0872 0.7508 0.244 Uiso 1 1 calc R U . . .
C6 C 0.1581(3) 1.0863(12) 0.7453(3) 0.167(8) Uani 1 1 d DG U . . .
H6 H 0.1694 1.1020 0.7610 0.200 Uiso 1 1 calc R U . . .
C7 C 0.2044(4) 1.0401(12) 0.7264(3) 0.101(5) Uani 1 1 d D U . . .
H7 H 0.1956 1.0004 0.7150 0.121 Uiso 1 1 calc R U . . .
C8 C 0.2310(4) 1.0496(12) 0.7334(3) 0.105(5) Uani 1 1 d D U . . .
C9 C 0.2453(4) 1.0036(12) 0.7271(3) 0.106(5) Uani 1 1 d D U . . .
H9 H 0.2379 0.9628 0.7157 0.127 Uiso 1 1 calc R U . . .
C10 C 0.2703(4) 1.0149(12) 0.7370(3) 0.106(5) Uani 1 1 d D U . . .
H10 H 0.2803 0.9820 0.7323 0.128 Uiso 1 1 calc R U . . .
C11 C 0.2814(4) 1.0732(12) 0.7536(3) 0.107(5) Uani 1 1 d D U . . .
C12 C 0.2649(4) 1.1241(12) 0.7576(3) 0.106(6) Uani 1 1 d D U . . .
H12 H 0.2717 1.1692 0.7675 0.127 Uiso 1 1 calc R U . . .
C13 C 0.3185(4) 1.1119(10) 0.7906(3) 0.102(5) Uani 1 1 d D U . . .
H13 H 0.3072 1.1174 0.7976 0.122 Uiso 1 1 calc R U . . .
C14 C 0.3085(4) 1.0856(12) 0.7672(3) 0.109(5) Uani 1 1 d D U . . .
C15 C 0.3266(4) 1.0745(15) 0.7585(4) 0.126(6) Uani 1 1 d D U . . .
H15 H 0.3213 1.0559 0.7427 0.151 Uiso 1 1 calc R U . . .
C16 C 0.3514(4) 1.0899(14) 0.7723(3) 0.126(6) Uani 1 1 d D U . . .
H16 H 0.3633 1.0795 0.7663 0.151 Uiso 1 1 calc R U . . .
C17 C 0.3591(4) 1.1206(14) 0.7950(3) 0.115(6) Uani 1 1 d D U . . .
C18 C 0.3851(4) 1.1410(15) 0.8121(3) 0.125(6) Uani 1 1 d D U . . .
C19 C 0.4057(4) 1.1273(18) 0.8077(4) 0.152(8) Uani 1 1 d D U . . .
H19 H 0.4037 1.1083 0.7926 0.183 Uiso 1 1 calc R U . . .
C20 C 0.4286(4) 1.1423(18) 0.8256(4) 0.155(8) Uani 1 1 d D U . . .
H20 H 0.4426 1.1406 0.8221 0.186 Uiso 1 1 calc R U . . .
C21 C 0.4329(4) 1.1601(17) 0.8491(4) 0.145(7) Uani 1 1 d D U . . .
C22 C 0.4111(4) 1.1784(12) 0.8507(4) 0.126(7) Uani 1 1 d D U . . .
H22 H 0.4128 1.2036 0.8649 0.152 Uiso 1 1 calc R U . . .
C23 C 0.4584(4) 1.1584(16) 0.8923(4) 0.143(7) Uani 1 1 d D U . . .
H23 H 0.4447 1.1349 0.8938 0.172 Uiso 1 1 calc R U . . .
C24 C 0.4563(4) 1.1715(18) 0.8692(4) 0.150(7) Uani 1 1 d D U . . .
C25 C 0.4774(5) 1.207(2) 0.8681(4) 0.180(9) Uani 1 1 d D U . . .
H25 H 0.4771 1.2185 0.8531 0.216 Uiso 1 1 calc R U . . .
C26 C 0.4982(5) 1.223(2) 0.8890(4) 0.191(10) Uani 1 1 d D U . . .
H26 H 0.5122 1.2468 0.8881 0.229 Uiso 1 1 calc R U . . .
C27 C 0.4997(5) 1.207(2) 0.9108(4) 0.169(8) Uani 1 1 d D U . . .
C28 C 0.5190(5) 1.230(2) 0.9331(4) 0.166(8) Uani 1 1 d D U . . .
H28 H 0.5344 1.2482 0.9338 0.199 Uiso 1 1 calc R U . . .
C29 C 0.5363(4) 1.2459(15) 0.9741(4) 0.158(7) Uani 1 1 d D U . . .
C30 C 0.5597(4) 1.2158(15) 0.9794(4) 0.180(9) Uani 1 1 d D U . . .
H30 H 0.5618 1.1806 0.9685 0.216 Uiso 1 1 calc R U . . .
C31 C 0.5802(4) 1.2367(15) 1.0005(4) 0.191(10) Uani 1 1 d D U . . .
H31 H 0.5963 1.2148 1.0044 0.229 Uiso 1 1 calc R U . . .
C32 C 0.5770(5) 1.2895(19) 1.0158(5) 0.203(10) Uani 1 1 d D U . . .
C33 C 0.5534(4) 1.3189(18) 1.0108(4) 0.191(10) Uani 1 1 d D U . . .
H33 H 0.5513 1.3552 1.0215 0.230 Uiso 1 1 calc R U . . .
C34 C 0.5329(4) 1.2948(17) 0.9903(4) 0.177(9) Uani 1 1 d D U . . .
H34 H 0.5165 1.3116 0.9873 0.213 Uiso 1 1 calc R U . . .
N7 N 0.1961(3) 1.2403(9) 0.7189(2) 0.095(4) Uani 1 1 d D U . . .
N8 N 0.1875(3) 1.2683(9) 0.7572(3) 0.101(4) Uani 1 1 d D U . . .
N9 N 0.1950(3) 1.3824(9) 0.8429(2) 0.090(4) Uani 1 1 d D U . . .
N10 N 0.2016(3) 1.3920(10) 0.8857(2) 0.097(4) Uani 1 1 d D U . . .
N11 N 0.2359(3) 1.4549(10) 0.9821(3) 0.104(4) Uani 1 1 d D U . . .
N12 N 0.2572(4) 1.4540(11) 1.0296(3) 0.113(5) Uani 1 1 d D U . . .
C51 C 0.1991(4) 1.2133(11) 0.6991(3) 0.103(5) Uani 1 1 d D U . . .
C52 C 0.2226(4) 1.2105(10) 0.7001(3) 0.111(6) Uani 1 1 d D U . . .
H52 H 0.2366 1.2287 0.7140 0.133 Uiso 1 1 calc R U . . .
C53 C 0.2261(4) 1.1815(10) 0.6812(3) 0.116(6) Uani 1 1 d D U . . .
H53 H 0.2424 1.1796 0.6820 0.139 Uiso 1 1 calc R U . . .
C54 C 0.2056(4) 1.1553(14) 0.6612(3) 0.132(7) Uani 1 1 d D U . . .
C55 C 0.1821(4) 1.1576(13) 0.6599(3) 0.125(7) Uani 1 1 d D U . . .
H55 H 0.1683 1.1370 0.6463 0.150 Uiso 1 1 calc R U . . .
C56 C 0.1783(4) 1.1899(13) 0.6786(3) 0.118(6) Uani 1 1 d D U . . .
H56 H 0.1619 1.1958 0.6773 0.142 Uiso 1 1 calc R U . . .
C57 C 0.1772(4) 1.2835(12) 0.7162(3) 0.098(6) Uani 1 1 d D U . . .
H57 H 0.1664 1.3024 0.7007 0.118 Uiso 1 1 calc R U . . .
C58 C 0.1719(4) 1.3045(12) 0.7361(3) 0.100(6) Uani 1 1 d D U . . .
C59 C 0.1566(4) 1.3622(12) 0.7361(3) 0.106(6) Uani 1 1 d D U . . .
H59 H 0.1464 1.3876 0.7214 0.127 Uiso 1 1 calc R U . . .
C60 C 0.1550(4) 1.3862(12) 0.7560(3) 0.106(6) Uani 1 1 d D U . . .
H60 H 0.1436 1.4270 0.7551 0.128 Uiso 1 1 calc R U . . .
C61 C 0.1698(4) 1.3512(11) 0.7773(3) 0.091(5) Uani 1 1 d D U . . .
C62 C 0.1857(4) 1.2891(12) 0.7768(3) 0.100(6) Uani 1 1 d D U . . .
H62 H 0.1954 1.2612 0.7912 0.120 Uiso 1 1 calc R U . . .
C63 C 0.1924(3) 1.3687(10) 0.8209(3) 0.096(6) Uani 1 1 d D U . . .
H63 H 0.2070 1.3532 0.8194 0.115 Uiso 1 1 calc R U . . .
C64 C 0.1707(4) 1.3747(12) 0.8003(3) 0.099(5) Uani 1 1 d D U . . .
C65 C 0.1498(4) 1.4055(13) 0.8029(3) 0.106(6) Uani 1 1 d D U . . .
H65 H 0.1343 1.4137 0.7893 0.127 Uiso 1 1 calc R U . . .
C66 C 0.1525(4) 1.4232(14) 0.8252(3) 0.114(6) Uani 1 1 d D U . . .
H66 H 0.1389 1.4464 0.8271 0.137 Uiso 1 1 calc R U . . .
C67 C 0.1746(4) 1.4080(13) 0.8452(3) 0.103(6) Uani 1 1 d D U . . .
C68 C 0.1786(4) 1.4165(13) 0.8702(3) 0.101(6) Uani 1 1 d D U . . .
C69 C 0.1611(4) 1.4486(14) 0.8768(3) 0.114(6) Uani 1 1 d D U . . .
H69 H 0.1454 1.4676 0.8653 0.137 Uiso 1 1 calc R U . . .
C70 C 0.1678(4) 1.4514(14) 0.9007(3) 0.118(7) Uani 1 1 d D U . . .
H70 H 0.1559 1.4709 0.9056 0.141 Uiso 1 1 calc R U . . .
C71 C 0.1911(4) 1.4274(13) 0.9184(3) 0.104(6) Uani 1 1 d D U . . .
C72 C 0.2061(4) 1.3927(11) 0.9094(3) 0.106(6) Uani 1 1 d D U . . .
H72 H 0.2208 1.3669 0.9204 0.128 Uiso 1 1 calc R U . . .
C73 C 0.2253(4) 1.4504(12) 0.9583(3) 0.100(6) Uani 1 1 d D U . . .
H73 H 0.2358 1.4597 0.9507 0.120 Uiso 1 1 calc R U . . .
C74 C 0.2002(4) 1.4334(14) 0.9436(3) 0.107(6) Uani 1 1 d D U . . .
C75 C 0.1851(4) 1.4210(15) 0.9558(3) 0.129(7) Uani 1 1 d D U . . .
H75 H 0.1675 1.4122 0.9473 0.155 Uiso 1 1 calc R U . . .
C76 C 0.1968(4) 1.4222(15) 0.9803(3) 0.125(7) Uani 1 1 d D U . . .
H76 H 0.1869 1.4115 0.9885 0.150 Uiso 1 1 calc R U . . .
C77 C 0.2215(4) 1.4378(14) 0.9936(3) 0.108(6) Uani 1 1 d D U . . .
C78 C 0.2339(4) 1.4418(13) 1.0188(3) 0.105(6) Uani 1 1 d D U . . .
H78 H 0.2246 1.4351 1.0277 0.127 Uiso 1 1 calc R U . . .
C79 C 0.2685(3) 1.4632(9) 1.05451(19) 0.113(6) Uani 1 1 d DG U . . .
C80 C 0.2931(3) 1.4383(9) 1.0677(2) 0.132(7) Uani 1 1 d DG U . . .
H80 H 0.3015 1.4102 1.0602 0.158 Uiso 1 1 calc R U . . .
C81 C 0.3055(3) 1.4546(10) 1.0920(2) 0.144(8) Uani 1 1 d DG U . . .
H81 H 0.3223 1.4377 1.1011 0.173 Uiso 1 1 calc R U . . .
C82 C 0.2932(3) 1.4958(11) 1.1031(2) 0.179(9) Uani 1 1 d DG U . . .
C83 C 0.2686(3) 1.5206(10) 1.0899(2) 0.160(9) Uani 1 1 d DG U . . .
H83 H 0.2603 1.5487 1.0974 0.192 Uiso 1 1 calc R U . . .
C84 C 0.2563(2) 1.5043(10) 1.0656(2) 0.128(7) Uani 1 1 d DG U . . .
H84 H 0.2395 1.5213 1.0565 0.154 Uiso 1 1 calc R U . . .
N13 N 0.2717(3) 1.6013(10) 1.0188(3) 0.108(4) Uani 1 1 d D U . . .
N14 N 0.3128(3) 1.5117(10) 1.0309(3) 0.105(4) Uani 1 1 d D U . . .
N15 N 0.3950(3) 1.3788(11) 1.0259(3) 0.107(4) Uani 1 1 d D U . . .
N16 N 0.4263(3) 1.2901(10) 1.0193(3) 0.106(4) Uani 1 1 d D U . . .
N17 N 0.4894(4) 1.1612(12) 0.9854(3) 0.134(5) Uani 1 1 d D U . . .
N18 N 0.5084(4) 1.0715(13) 0.9624(4) 0.145(5) Uani 1 1 d D U . . .
C101 C 0.2492(3) 1.6423(12) 1.0123(3) 0.118(6) Uani 1 1 d D U . . .
C102 C 0.2322(4) 1.6443(11) 0.9885(3) 0.125(7) Uani 1 1 d D U . . .
H102 H 0.2364 1.6187 0.9771 0.150 Uiso 1 1 calc R U . . .
C103 C 0.2095(4) 1.6824(11) 0.9807(4) 0.132(7) Uani 1 1 d D U . . .
H103 H 0.1980 1.6831 0.9642 0.158 Uiso 1 1 calc R U . . .
C104 C 0.2038(4) 1.7197(14) 0.9975(3) 0.130(7) Uani 1 1 d D U . . .
C105 C 0.2204(4) 1.7171(14) 1.0212(3) 0.136(7) Uani 1 1 d D U . . .
H105 H 0.2159 1.7401 1.0327 0.163 Uiso 1 1 calc R U . . .
C106 C 0.2436(4) 1.6813(13) 1.0288(4) 0.130(7) Uani 1 1 d D U . . .
H106 H 0.2556 1.6837 1.0451 0.156 Uiso 1 1 calc R U . . .
C107 C 0.2924(4) 1.6237(12) 1.0366(3) 0.100(5) Uani 1 1 d D U . . .
H107 H 0.2923 1.6700 1.0452 0.120 Uiso 1 1 calc R U . . .
C108 C 0.3155(4) 1.5802(12) 1.0437(3) 0.104(5) Uani 1 1 d D U . . .
C109 C 0.3383(4) 1.6056(13) 1.0584(4) 0.123(6) Uani 1 1 d D U . . .
H109 H 0.3400 1.6538 1.0669 0.148 Uiso 1 1 calc R U . . .
C110 C 0.3589(4) 1.5653(13) 1.0616(4) 0.117(6) Uani 1 1 d D U . . .
H110 H 0.3749 1.5838 1.0728 0.140 Uiso 1 1 calc R U . . .
C111 C 0.3573(4) 1.4980(13) 1.0490(3) 0.111(6) Uani 1 1 d D U . . .
C112 C 0.3327(4) 1.4724(12) 1.0338(3) 0.102(5) Uani 1 1 d D U . . .
H112 H 0.3307 1.4244 1.0252 0.123 Uiso 1 1 calc R U . . .
C113 C 0.3773(4) 1.4201(10) 1.0283(3) 0.105(6) Uani 1 1 d D U . . .
H113 H 0.3620 1.4266 1.0144 0.126 Uiso 1 1 calc R U . . .
C114 C 0.3788(4) 1.4547(13) 1.0490(3) 0.114(6) Uani 1 1 d D U . . .
C115 C 0.4029(4) 1.4491(15) 1.0686(3) 0.126(7) Uani 1 1 d D U . . .
H115 H 0.4060 1.4731 1.0834 0.151 Uiso 1 1 calc R U . . .
C116 C 0.4216(4) 1.4087(16) 1.0660(4) 0.139(8) Uani 1 1 d D U . . .
H116 H 0.4377 1.4062 1.0792 0.166 Uiso 1 1 calc R U . . .
C117 C 0.4178(4) 1.3718(14) 1.0452(3) 0.120(6) Uani 1 1 d D U . . .
C118 C 0.4357(4) 1.3199(14) 1.0416(3) 0.118(6) Uani 1 1 d D U . . .
C119 C 0.4603(4) 1.3072(16) 1.0589(4) 0.137(7) Uani 1 1 d D U . . .
H119 H 0.4663 1.3265 1.0747 0.164 Uiso 1 1 calc R U . . .
C120 C 0.4753(4) 1.2658(16) 1.0516(4) 0.136(7) Uani 1 1 d D U . . .
H120 H 0.4922 1.2581 1.0628 0.164 Uiso 1 1 calc R U . . .
C121 C 0.4676(4) 1.2333(14) 1.0287(4) 0.120(6) Uani 1 1 d D U . . .
C122 C 0.4425(4) 1.2445(11) 1.0142(3) 0.120(7) Uani 1 1 d D U . . .
H122 H 0.4356 1.2181 0.9993 0.144 Uiso 1 1 calc R U . . .
C123 C 0.4771(4) 1.2009(15) 0.9956(4) 0.129(7) Uani 1 1 d D U . . .
H123 H 0.4640 1.2358 0.9859 0.155 Uiso 1 1 calc R U . . .
C124 C 0.4825(4) 1.1936(15) 1.0196(4) 0.128(6) Uani 1 1 d D U . . .
C125 C 0.5025(4) 1.1415(15) 1.0331(4) 0.134(7) Uani 1 1 d D U . . .
H125 H 0.5071 1.1322 1.0496 0.161 Uiso 1 1 calc R U . . .
C126 C 0.5150(5) 1.1050(17) 1.0220(4) 0.148(8) Uani 1 1 d D U . . .
H126 H 0.5287 1.0718 1.0314 0.177 Uiso 1 1 calc R U . . .
C127 C 0.5091(4) 1.1130(16) 0.9986(4) 0.137(7) Uani 1 1 d D U . . .
C128 C 0.5178(4) 1.0671(15) 0.9849(4) 0.136(7) Uani 1 1 d D U . . .
H128 H 0.5314 1.0316 0.9929 0.163 Uiso 1 1 calc R U . . .
C129 C 0.5177(4) 1.0224(14) 0.9500(4) 0.156(7) Uani 1 1 d D U . . .
C130 C 0.5021(4) 0.9923(12) 0.9281(4) 0.158(8) Uani 1 1 d D U . . .
H130 H 0.4847 1.0051 0.9212 0.189 Uiso 1 1 calc R U . . .
C131 C 0.5109(4) 0.9434(13) 0.9155(4) 0.165(9) Uani 1 1 d D U . . .
H131 H 0.5000 0.9241 0.9001 0.198 Uiso 1 1 calc R U . . .
C132 C 0.5361(4) 0.9238(18) 0.9262(5) 0.192(10) Uani 1 1 d D U . . .
C133 C 0.5520(5) 0.9575(17) 0.9477(4) 0.185(10) Uani 1 1 d D U . . .
H133 H 0.5694 0.9468 0.9541 0.222 Uiso 1 1 calc R U . . .
C134 C 0.5433(4) 1.0060(16) 0.9602(4) 0.168(9) Uani 1 1 d D U . . .
H134 H 0.5544 1.0276 0.9752 0.201 Uiso 1 1 calc R U . . .
N23 N 0.3803(3) 1.2290(10) 1.0055(3) 0.103(4) Uani 1 1 d D U . . .
N24 N 0.3899(3) 1.2554(10) 0.9706(3) 0.096(4) Uani 1 1 d D U . . .
N25 N 0.3717(3) 1.2317(9) 0.8675(2) 0.094(4) Uani 1 1 d D U . . .
N26 N 0.3549(3) 1.2840(10) 0.8247(3) 0.111(4) Uani 1 1 d D U . . .
C151 C 0.3745(3) 1.2157(9) 1.0252(2) 0.114(6) Uani 1 1 d DG U . . .
C152 C 0.3927(3) 1.1854(10) 1.0465(2) 0.136(7) Uani 1 1 d DG U . . .
H152 H 0.4079 1.1652 1.0472 0.164 Uiso 1 1 calc R U . . .
C153 C 0.3886(3) 1.1845(10) 1.0668(2) 0.145(8) Uani 1 1 d DG U . . .
H153 H 0.4011 1.1638 1.0814 0.174 Uiso 1 1 calc R U . . .
C154 C 0.3663(3) 1.2140(10) 1.0658(2) 0.152(8) Uani 1 1 d DG U . . .
C155 C 0.3481(2) 1.2443(9) 1.0445(3) 0.129(7) Uani 1 1 d DG U . . .
H155 H 0.3329 1.2645 1.0438 0.154 Uiso 1 1 calc R U . . .
C156 C 0.3522(3) 1.2452(8) 1.0242(2) 0.119(6) Uani 1 1 d DG U . . .
H156 H 0.3398 1.2659 1.0097 0.143 Uiso 1 1 calc R U . . .
C157 C 0.3801(4) 1.1654(12) 0.9937(3) 0.098(5) Uani 1 1 d D U . . .
H157 H 0.3774 1.1142 0.9984 0.117 Uiso 1 1 calc R U . . .
C158 C 0.3844(4) 1.1783(12) 0.9727(3) 0.100(5) Uani 1 1 d D U . . .
C159 C 0.3834(4) 1.1226(12) 0.9563(3) 0.108(6) Uani 1 1 d D U . . .
H159 H 0.3809 1.0684 0.9588 0.129 Uiso 1 1 calc R U . . .
C160 C 0.3859(4) 1.1448(11) 0.9364(3) 0.105(6) Uani 1 1 d D U . . .
H160 H 0.3853 1.1060 0.9251 0.126 Uiso 1 1 calc R U . . .
C161 C 0.3893(4) 1.2230(11) 0.9326(3) 0.094(5) Uani 1 1 d D U . . .
C162 C 0.3904(4) 1.2780(11) 0.9506(3) 0.103(6) Uani 1 1 d D U . . .
H162 H 0.3916 1.3329 0.9480 0.123 Uiso 1 1 calc R U . . .
C163 C 0.3766(4) 1.2067(11) 0.8890(3) 0.100(6) Uani 1 1 d D U . . .
H163 H 0.3722 1.1538 0.8907 0.121 Uiso 1 1 calc R U . . .
C164 C 0.3878(4) 1.2528(11) 0.9096(3) 0.101(5) Uani 1 1 d D U . . .
C165 C 0.3955(4) 1.3277(12) 0.9070(3) 0.110(6) Uani 1 1 d D U . . .
H165 H 0.4042 1.3601 0.9207 0.132 Uiso 1 1 calc R U . . .
C166 C 0.3907(4) 1.3557(12) 0.8845(3) 0.114(6) Uani 1 1 d D U . . .
H166 H 0.3960 1.4073 0.8826 0.137 Uiso 1 1 calc R U . . .
C167 C 0.3783(4) 1.3081(11) 0.8650(3) 0.100(5) Uani 1 1 d D U . . .
C168 C 0.3683(4) 1.3348(12) 0.8404(3) 0.107(6) Uani 1 1 d D U . . .
H168 H 0.3715 1.3863 0.8363 0.128 Uiso 1 1 calc R U . . .
C169 C 0.3437(3) 1.3074(9) 0.80012(19) 0.124(6) Uani 1 1 d DG U . . .
C170 C 0.3584(3) 1.3304(12) 0.7890(3) 0.154(8) Uani 1 1 d DG U . . .
H170 H 0.3761 1.3330 0.7979 0.184 Uiso 1 1 calc R U . . .
C171 C 0.3472(3) 1.3495(12) 0.7649(3) 0.180(9) Uani 1 1 d DG U . . .
H171 H 0.3572 1.3652 0.7573 0.216 Uiso 1 1 calc R U . . .
C172 C 0.3212(3) 1.3457(12) 0.7519(2) 0.189(9) Uani 1 1 d DG U . . .
C173 C 0.3066(2) 1.3227(10) 0.7630(2) 0.151(8) Uani 1 1 d DG U . . .
H173 H 0.2889 1.3201 0.7541 0.182 Uiso 1 1 calc R U . . .
C174 C 0.3178(3) 1.3035(8) 0.7871(3) 0.121(6) Uani 1 1 d DG U . . .
H174 H 0.3078 1.2878 0.7947 0.145 Uiso 1 1 calc R U . . .
N19 N 0.2157(3) 1.2521(10) 0.8731(3) 0.102(4) Uani 1 1 d D U . . .
N20 N 0.2521(3) 1.3308(9) 0.9037(3) 0.094(4) Uani 1 1 d D U . . .
N21 N 0.3603(3) 1.3733(10) 0.9758(3) 0.098(4) Uani 1 1 d D U . . .
N22 N 0.4047(3) 1.4228(11) 0.9895(3) 0.114(4) Uani 1 1 d D U . . .
C201 C 0.1945(3) 1.2121(10) 0.8552(3) 0.119(6) Uani 1 1 d DG U . . .
C202 C 0.1951(3) 1.1816(9) 0.8348(3) 0.143(7) Uani 1 1 d DG U . . .
H202 H 0.2104 1.1808 0.8334 0.171 Uiso 1 1 calc R U . . .
C203 C 0.1733(3) 1.1522(11) 0.8164(3) 0.170(9) Uani 1 1 d DG U . . .
H203 H 0.1737 1.1313 0.8024 0.203 Uiso 1 1 calc R U . . .
C204 C 0.1510(3) 1.1533(12) 0.8184(3) 0.209(9) Uani 1 1 d DG U . . .
C205 C 0.1504(3) 1.1838(13) 0.8388(3) 0.211(10) Uani 1 1 d DG U . . .
H205 H 0.1351 1.1846 0.8402 0.253 Uiso 1 1 calc R U . . .
C206 C 0.1722(3) 1.2133(12) 0.8572(3) 0.170(9) Uani 1 1 d DG U . . .
H206 H 0.1718 1.2341 0.8712 0.204 Uiso 1 1 calc R U . . .
C207 C 0.2278(4) 1.2151(12) 0.8934(3) 0.101(6) Uani 1 1 d D U . . .
H207 H 0.2228 1.1643 0.8963 0.121 Uiso 1 1 calc R U . . .
C208 C 0.2494(3) 1.2571(11) 0.9113(3) 0.090(5) Uani 1 1 d D U . . .
C209 C 0.2666(4) 1.2242(12) 0.9322(3) 0.106(6) Uani 1 1 d D U . . .
H209 H 0.2638 1.1731 0.9369 0.127 Uiso 1 1 calc R U . . .
C210 C 0.2877(4) 1.2655(11) 0.9462(3) 0.097(6) Uani 1 1 d D U . . .
H210 H 0.2994 1.2445 0.9611 0.117 Uiso 1 1 calc R U . . .
C211 C 0.2922(3) 1.3374(11) 0.9386(3) 0.090(5) Uani 1 1 d D U . . .
C212 C 0.2732(3) 1.3692(12) 0.9166(3) 0.095(5) Uani 1 1 d D U . . .
H212 H 0.2760 1.4192 0.9112 0.114 Uiso 1 1 calc R U . . .
C213 C 0.3379(3) 1.3400(11) 0.9658(3) 0.093(5) Uani 1 1 d D U . . .
H213 H 0.3365 1.2857 0.9689 0.112 Uiso 1 1 calc R U . . .
C214 C 0.3161(3) 1.3806(11) 0.9507(3) 0.095(5) Uani 1 1 d D U . . .
C215 C 0.3181(4) 1.4609(12) 0.9477(3) 0.106(6) Uani 1 1 d D U . . .
H215 H 0.3034 1.4916 0.9395 0.127 Uiso 1 1 calc R U . . .
C216 C 0.3416(4) 1.4974(12) 0.9566(3) 0.104(5) Uani 1 1 d D U . . .
H216 H 0.3433 1.5515 0.9533 0.124 Uiso 1 1 calc R U . . .
C217 C 0.3623(3) 1.4522(12) 0.9703(3) 0.098(5) Uani 1 1 d D U . . .
C218 C 0.3881(3) 1.4769(13) 0.9781(3) 0.102(5) Uani 1 1 d D U . . .
H218 H 0.3924 1.5284 0.9752 0.123 Uiso 1 1 calc R U . . .
C219 C 0.4303(3) 1.4478(11) 0.9977(3) 0.128(6) Uani 1 1 d D U . . .
C220 C 0.4458(4) 1.4119(10) 0.9895(3) 0.135(7) Uani 1 1 d D U . . .
H220 H 0.4385 1.3796 0.9757 0.162 Uiso 1 1 calc R U . . .
C221 C 0.4715(4) 1.4207(11) 1.0005(3) 0.143(7) Uani 1 1 d D U . . .
H221 H 0.4817 1.3959 0.9943 0.171 Uiso 1 1 calc R U . . .
C222 C 0.4820(4) 1.4671(11) 1.0211(4) 0.151(8) Uani 1 1 d D U . . .
C223 C 0.4665(3) 1.5046(12) 1.0290(4) 0.146(8) Uani 1 1 d D U . . .
H223 H 0.4738 1.5378 1.0426 0.176 Uiso 1 1 calc R U . . .
C224 C 0.4407(3) 1.4957(12) 1.0178(3) 0.130(7) Uani 1 1 d D U . . .
H224 H 0.4304 1.5216 1.0237 0.156 Uiso 1 1 calc R U . . .
N27 N 0.3584(3) 1.0659(10) 0.8486(3) 0.110(4) Uani 1 1 d D U . . .
N28 N 0.3248(3) 1.1698(9) 0.8393(3) 0.092(4) Uani 1 1 d D U . . .
N29 N 0.2476(3) 1.3518(9) 0.8578(2) 0.083(4) Uani 1 1 d D U . . .
N30 N 0.2342(3) 1.4774(8) 0.8727(2) 0.086(4) Uani 1 1 d D U . . .
C301 C 0.3788(4) 1.0139(12) 0.8523(4) 0.127(6) Uani 1 1 d D U . . .
C302 C 0.3790(4) 0.9672(13) 0.8342(4) 0.172(10) Uani 1 1 d D U . . .
H302 H 0.3644 0.9641 0.8194 0.207 Uiso 1 1 calc R U . . .
C303 C 0.4002(4) 0.9248(14) 0.8376(4) 0.185(10) Uani 1 1 d D U . . .
H303 H 0.4000 0.8925 0.8251 0.222 Uiso 1 1 calc R U . . .
C304 C 0.4216(5) 0.9287(18) 0.8588(4) 0.194(10) Uani 1 1 d D U . . .
C305 C 0.4212(4) 0.9719(16) 0.8774(4) 0.164(9) Uani 1 1 d D U . . .
H305 H 0.4352 0.9708 0.8927 0.196 Uiso 1 1 calc R U . . .
C306 C 0.4005(4) 1.0165(12) 0.8735(4) 0.137(8) Uani 1 1 d D U . . .
H306 H 0.4011 1.0504 0.8859 0.164 Uiso 1 1 calc R U . . .
C307 C 0.3384(4) 1.0376(12) 0.8494(4) 0.106(5) Uani 1 1 d D U . . .
H307 H 0.3367 0.9834 0.8524 0.127 Uiso 1 1 calc R U . . .
C308 C 0.3189(4) 1.0966(11) 0.8452(4) 0.099(5) Uani 1 1 d D U . . .
C309 C 0.2972(4) 1.0826(11) 0.8473(3) 0.096(5) Uani 1 1 d D U . . .
H309 H 0.2934 1.0303 0.8503 0.116 Uiso 1 1 calc R U . . .
C310 C 0.2810(4) 1.1433(10) 0.8451(3) 0.092(5) Uani 1 1 d D U . . .
H310 H 0.2659 1.1336 0.8464 0.110 Uiso 1 1 calc R U . . .
C311 C 0.2873(3) 1.2189(10) 0.8411(3) 0.079(4) Uani 1 1 d D U . . .
C312 C 0.3098(3) 1.2301(11) 0.8382(3) 0.086(5) Uani 1 1 d D U . . .
H312 H 0.3141 1.2820 0.8355 0.103 Uiso 1 1 calc R U . . .
C313 C 0.2587(4) 1.2886(11) 0.8542(3) 0.086(5) Uani 1 1 d D U . . .
H313 H 0.2565 1.2392 0.8602 0.103 Uiso 1 1 calc R U . . .
C314 C 0.2735(4) 1.2908(10) 0.8420(3) 0.084(5) Uani 1 1 d D U . . .
C315 C 0.2751(4) 1.3610(10) 0.8314(3) 0.093(5) Uani 1 1 d D U . . .
H315 H 0.2834 1.3630 0.8214 0.112 Uiso 1 1 calc R U . . .
C316 C 0.2642(4) 1.4284(11) 0.8355(3) 0.093(5) Uani 1 1 d D U . . .
H316 H 0.2656 1.4777 0.8289 0.111 Uiso 1 1 calc R U . . .
C317 C 0.2513(3) 1.4236(10) 0.8492(3) 0.082(4) Uani 1 1 d D U . . .
C318 C 0.2430(4) 1.4915(11) 0.8578(3) 0.086(5) Uani 1 1 d D U . . .
H318 H 0.2441 1.5437 0.8527 0.103 Uiso 1 1 calc R U . . .
C319 C 0.2260(3) 1.5434(7) 0.8817(2) 0.106(6) Uani 1 1 d DG U . . .
C320 C 0.2104(3) 1.6013(8) 0.86661(18) 0.111(6) Uani 1 1 d DG U . . .
H320 H 0.2040 1.5957 0.8498 0.133 Uiso 1 1 calc R U . . .
C321 C 0.2042(3) 1.6675(8) 0.8761(2) 0.122(7) Uani 1 1 d DG U . . .
H321 H 0.1935 1.7071 0.8658 0.146 Uiso 1 1 calc R U . . .
C322 C 0.2136(3) 1.6757(7) 0.9007(2) 0.134(8) Uani 1 1 d DG U . . .
C323 C 0.2291(3) 1.6178(8) 0.91579(18) 0.122(7) Uani 1 1 d DG U . . .
H323 H 0.2355 1.6235 0.9326 0.147 Uiso 1 1 calc R U . . .
C324 C 0.2353(3) 1.5516(7) 0.9063(2) 0.110(7) Uani 1 1 d DG U . . .
H324 H 0.2460 1.5120 0.9166 0.132 Uiso 1 1 calc R U . . .
O1A O 0.5974(5) 1.3102(18) 1.0376(5) 0.275(9) Uiso 1 1 d D U . . .
O2A O 0.6316(7) 1.256(2) 1.0822(7) 0.304(8) Uiso 1 1 d D U . . .
O3A O 0.6217(8) 1.246(3) 1.1224(7) 0.324(8) Uiso 1 1 d D U . . .
O4A O 0.5747(8) 1.329(2) 1.1187(8) 0.323(8) Uiso 1 1 d D U . . .
O5A O 0.5528(7) 1.405(2) 1.0720(6) 0.288(8) Uiso 1 1 d D U . . .
O6A O 0.5079(4) 1.4767(13) 1.0324(4) 0.240(8) Uiso 1 1 d D U . . .
C1A C 0.6220(8) 1.277(3) 1.0426(9) 0.285(8) Uiso 1 1 d D U . . .
H1A1 H 0.6270 1.2957 1.0303 0.342 Uiso 1 1 calc R U . . .
H1A2 H 0.6207 1.2187 1.0416 0.342 Uiso 1 1 calc R U . . .
C2A C 0.6416(7) 1.300(3) 1.0664(8) 0.295(8) Uiso 1 1 d D U . . .
H2A1 H 0.6423 1.3578 1.0689 0.354 Uiso 1 1 calc R U . . .
H2A2 H 0.6584 1.2803 1.0691 0.354 Uiso 1 1 calc R U . . .
C3A C 0.6457(9) 1.207(3) 1.1039(9) 0.312(8) Uiso 1 1 d D U . . .
H3A1 H 0.6508 1.1583 1.0985 0.375 Uiso 1 1 calc R U . . .
H3A2 H 0.6614 1.2365 1.1137 0.375 Uiso 1 1 calc R U . . .
C4A C 0.6355(11) 1.182(3) 1.1204(10) 0.318(8) Uiso 1 1 d D U . . .
H4A1 H 0.6247 1.1353 1.1140 0.382 Uiso 1 1 calc R U . . .
H4A2 H 0.6493 1.1688 1.1362 0.382 Uiso 1 1 calc R U . . .
C5A C 0.6074(11) 1.232(2) 1.1350(10) 0.326(8) Uiso 1 1 d D U . . .
H5A1 H 0.6176 1.2004 1.1494 0.391 Uiso 1 1 calc R U . . .
H5A2 H 0.5926 1.1999 1.1248 0.391 Uiso 1 1 calc R U . . .
C6A C 0.5985(10) 1.304(3) 1.1426(10) 0.326(8) Uiso 1 1 d D U . . .
H6A1 H 0.6114 1.3461 1.1481 0.391 Uiso 1 1 calc R U . . .
H6A2 H 0.5937 1.2920 1.1556 0.391 Uiso 1 1 calc R U . . .
C7A C 0.5481(7) 1.307(3) 1.1016(9) 0.316(8) Uiso 1 1 d D U . . .
H7A1 H 0.5379 1.2938 1.1100 0.379 Uiso 1 1 calc R U . . .
H7A2 H 0.5476 1.2620 1.0912 0.379 Uiso 1 1 calc R U . . .
C8A C 0.5396(7) 1.385(2) 1.0874(9) 0.303(8) Uiso 1 1 d D U . . .
H8A1 H 0.5214 1.3822 1.0770 0.364 Uiso 1 1 calc R U . . .
H8A2 H 0.5425 1.4289 1.0989 0.364 Uiso 1 1 calc R U . . .
C9A C 0.5463(7) 1.489(3) 1.0655(9) 0.272(8) Uiso 1 1 d D U . . .
H9A1 H 0.5530 1.5042 1.0541 0.326 Uiso 1 1 calc R U . . .
H9A2 H 0.5553 1.5214 1.0800 0.326 Uiso 1 1 calc R U . . .
C10A C 0.5179(5) 1.514(2) 1.0542(6) 0.254(8) Uiso 1 1 d D U . . .
H10A H 0.5098 1.4963 1.0642 0.305 Uiso 1 1 calc R U . . .
H10B H 0.5161 1.5725 1.0523 0.305 Uiso 1 1 calc R U . . .
K1 K 0.5945(2) 1.3436(8) 1.0828(2) 0.217(5) Uani 0.75 1 d D U P . .
Br7 Br 0.62182(11) 1.4996(3) 1.07705(9) 0.193(2) Uani 0.75 1 d . U P . .
O1B O 0.2094(5) 1.124(4) 0.6424(7) 0.190(6) Uiso 0.377(12) 1 d D U P A 1
O2B O 0.1948(10) 1.158(3) 0.5913(11) 0.209(5) Uiso 0.377(12) 1 d D U P A 1
O3B O 0.2274(6) 1.319(3) 0.5926(6) 0.227(5) Uiso 0.377(12) 1 d D U P A 1
O4B O 0.2098(7) 1.315(3) 0.6237(7) 0.236(6) Uiso 0.377(12) 1 d D U P A 1
O5B O 0.2693(10) 1.323(4) 0.6762(8) 0.239(7) Uiso 0.377(12) 1 d D U P A 1
O6B O 0.3100(5) 1.357(2) 0.7270(3) 0.245(7) Uiso 0.377(12) 1 d D U P A 1
C1B C 0.1929(10) 1.072(3) 0.6235(8) 0.196(5) Uiso 0.377(12) 1 d D U P A 1
H1B1 H 0.1753 1.0849 0.6196 0.235 Uiso 0.377(12) 1 calc R U P A 1
H1B2 H 0.1960 1.0164 0.6291 0.235 Uiso 0.377(12) 1 calc R U P A 1
C2B C 0.1971(15) 1.081(3) 0.6017(8) 0.202(5) Uiso 0.377(12) 1 d D U P A 1
H2B1 H 0.2142 1.0612 0.6057 0.243 Uiso 0.377(12) 1 calc R U P A 1
H2B2 H 0.1852 1.0456 0.5893 0.243 Uiso 0.377(12) 1 calc R U P A 1
C3B C 0.2125(13) 1.173(3) 0.5821(14) 0.215(5) Uiso 0.377(12) 1 d D U P A 1
H3B1 H 0.2083 1.1432 0.5671 0.258 Uiso 0.377(12) 1 calc R U P A 1
H3B2 H 0.2298 1.1602 0.5938 0.258 Uiso 0.377(12) 1 calc R U P A 1
C4B C 0.2089(8) 1.260(3) 0.5776(6) 0.221(5) Uiso 0.377(12) 1 d D U P A 1
H4B1 H 0.2065 1.2685 0.5611 0.265 Uiso 0.377(12) 1 calc R U P A 1
H4B2 H 0.1928 1.2734 0.5779 0.265 Uiso 0.377(12) 1 calc R U P A 1
C5B C 0.2158(7) 1.388(2) 0.5986(10) 0.230(6) Uiso 0.377(12) 1 d D U P A 1
H5B1 H 0.1989 1.3936 0.5851 0.276 Uiso 0.377(12) 1 calc R U P A 1
H5B2 H 0.2255 1.4348 0.5977 0.276 Uiso 0.377(12) 1 calc R U P A 1
C6B C 0.2124(15) 1.400(3) 0.6207(11) 0.233(6) Uiso 0.377(12) 1 d D U P A 1
H6B1 H 0.2272 1.4233 0.6340 0.280 Uiso 0.377(12) 1 calc R U P A 1
H6B2 H 0.1971 1.4299 0.6179 0.280 Uiso 0.377(12) 1 calc R U P A 1
C7B C 0.2332(8) 1.272(3) 0.6378(6) 0.236(6) Uiso 0.377(12) 1 d D U P A 1
H7B1 H 0.2336 1.2296 0.6271 0.283 Uiso 0.377(12) 1 calc R U P A 1
H7B2 H 0.2303 1.2456 0.6505 0.283 Uiso 0.377(12) 1 calc R U P A 1
C8B C 0.2600(7) 1.301(5) 0.6502(7) 0.237(6) Uiso 0.377(12) 1 d D U P A 1
H8B1 H 0.2711 1.2597 0.6490 0.285 Uiso 0.377(12) 1 calc R U P A 1
H8B2 H 0.2616 1.3485 0.6416 0.285 Uiso 0.377(12) 1 calc R U P A 1
C9B C 0.2925(11) 1.285(4) 0.6902(6) 0.241(7) Uiso 0.377(12) 1 d D U P A 1
H9B1 H 0.3062 1.3127 0.6884 0.289 Uiso 0.377(12) 1 calc R U P A 1
H9B2 H 0.2920 1.2295 0.6847 0.289 Uiso 0.377(12) 1 calc R U P A 1
C10B C 0.2970(14) 1.286(3) 0.7161(5) 0.244(7) Uiso 0.377(12) 1 d D U P A 1
H10V H 0.2808 1.2838 0.7170 0.293 Uiso 0.377(12) 1 calc R U P A 1
H10H H 0.3071 1.2395 0.7246 0.293 Uiso 0.377(12) 1 calc R U P A 1
O1H O 0.2097(4) 1.124(3) 0.6426(5) 0.189(6) Uiso 0.623(12) 1 d D U P A 2
O2H O 0.2018(8) 1.120(2) 0.5905(6) 0.208(5) Uiso 0.623(12) 1 d D U P A 2
O3H O 0.1962(7) 1.287(2) 0.5684(6) 0.223(6) Uiso 0.623(12) 1 d D U P A 2
O4H O 0.2300(7) 1.350(2) 0.6136(6) 0.232(6) Uiso 0.623(12) 1 d D U P A 2
O5H O 0.2861(7) 1.372(2) 0.6784(6) 0.242(6) Uiso 0.623(12) 1 d D U P A 2
O6H O 0.3095(5) 1.379(3) 0.7288(4) 0.245(7) Uiso 0.623(12) 1 d D U P A 2
C1H C 0.1879(6) 1.093(3) 0.6226(6) 0.195(5) Uiso 0.623(12) 1 d D U P A 2
H1H1 H 0.1750 1.1342 0.6155 0.235 Uiso 0.623(12) 1 calc R U P A 2
H1H2 H 0.1806 1.0485 0.6279 0.235 Uiso 0.623(12) 1 calc R U P A 2
C2H C 0.1963(11) 1.063(2) 0.6045(6) 0.202(5) Uiso 0.623(12) 1 d D U P A 2
H2H1 H 0.2115 1.0307 0.6130 0.242 Uiso 0.623(12) 1 calc R U P A 2
H2H2 H 0.1831 1.0278 0.5933 0.242 Uiso 0.623(12) 1 calc R U P A 2
C3H C 0.2170(10) 1.186(2) 0.6017(6) 0.214(5) Uiso 0.623(12) 1 d D U P A 2
H3H1 H 0.2342 1.1703 0.6130 0.257 Uiso 0.623(12) 1 calc R U P A 2
H3H2 H 0.2096 1.2194 0.6100 0.257 Uiso 0.623(12) 1 calc R U P A 2
C4H C 0.2166(8) 1.2277(18) 0.5802(7) 0.220(5) Uiso 0.623(12) 1 d D U P A 2
H4H1 H 0.2329 1.2550 0.5851 0.264 Uiso 0.623(12) 1 calc R U P A 2
H4H2 H 0.2153 1.1871 0.5683 0.264 Uiso 0.623(12) 1 calc R U P A 2
C5H C 0.2050(9) 1.369(2) 0.5763(7) 0.226(6) Uiso 0.623(12) 1 d D U P A 2
H5H1 H 0.1930 1.4041 0.5640 0.272 Uiso 0.623(12) 1 calc R U P A 2
H5H2 H 0.2211 1.3740 0.5754 0.272 Uiso 0.623(12) 1 calc R U P A 2
C6H C 0.2092(9) 1.404(3) 0.5999(7) 0.230(6) Uiso 0.623(12) 1 d D U P A 2
H6H1 H 0.2144 1.4598 0.6016 0.276 Uiso 0.623(12) 1 calc R U P A 2
H6H2 H 0.1947 1.3966 0.6035 0.276 Uiso 0.623(12) 1 calc R U P A 2
C7H C 0.2451(7) 1.369(3) 0.6387(6) 0.236(6) Uiso 0.623(12) 1 d D U P A 2
H7H1 H 0.2441 1.3205 0.6473 0.283 Uiso 0.623(12) 1 calc R U P A 2
H7H2 H 0.2353 1.4095 0.6423 0.283 Uiso 0.623(12) 1 calc R U P A 2
C8H C 0.2721(8) 1.396(3) 0.6522(6) 0.241(6) Uiso 0.623(12) 1 d D U P A 2
H8H1 H 0.2724 1.4543 0.6513 0.289 Uiso 0.623(12) 1 calc R U P A 2
H8H2 H 0.2816 1.3751 0.6438 0.289 Uiso 0.623(12) 1 calc R U P A 2
C9H C 0.2994(8) 1.440(2) 0.6910(6) 0.244(7) Uiso 0.623(12) 1 d D U P A 2
H9H1 H 0.2876 1.4773 0.6932 0.292 Uiso 0.623(12) 1 calc R U P A 2
H9H2 H 0.3067 1.4679 0.6815 0.292 Uiso 0.623(12) 1 calc R U P A 2
C10H C 0.3202(7) 1.419(3) 0.7153(6) 0.245(7) Uiso 0.623(12) 1 d D U P A 2
H10I H 0.3325 1.3837 0.7134 0.294 Uiso 0.623(12) 1 calc R U P A 2
H10J H 0.3290 1.4671 0.7238 0.294 Uiso 0.623(12) 1 calc R U P A 2
O1C O 0.1807(4) 1.7570(14) 0.9896(4) 0.219(7) Uiso 1 1 d D U . . .
O2C O 0.1258(5) 1.7974(17) 0.9768(5) 0.278(7) Uiso 1 1 d D U . . .
O3C O 0.0675(6) 1.867(2) 0.9263(5) 0.312(8) Uiso 1 1 d D U . . .
O4C O 0.0915(6) 1.780(2) 0.9000(7) 0.317(8) Uiso 1 1 d D U . . .
O5C O 0.1605(5) 1.7256(18) 0.9119(5) 0.267(7) Uiso 1 1 d D U . . .
O6C O 0.2077(4) 1.7416(12) 0.9108(3) 0.206(7) Uiso 1 1 d D U . . .
C1C C 0.1714(5) 1.783(2) 1.0064(5) 0.240(7) Uiso 1 1 d D U . . .
H1C1 H 0.1846 1.8133 1.0193 0.288 Uiso 1 1 calc R U . . .
H1C2 H 0.1677 1.7353 1.0137 0.288 Uiso 1 1 calc R U . . .
C2C C 0.1482(5) 1.8322(19) 0.9950(7) 0.259(7) Uiso 1 1 d D U . . .
H2C1 H 0.1441 1.8515 1.0079 0.311 Uiso 1 1 calc R U . . .
H2C2 H 0.1523 1.8792 0.9880 0.311 Uiso 1 1 calc R U . . .
C3C C 0.1043(6) 1.849(2) 0.9684(6) 0.287(8) Uiso 1 1 d D U . . .
H3C1 H 0.1092 1.9046 0.9679 0.345 Uiso 1 1 calc R U . . .
H3C2 H 0.0954 1.8449 0.9784 0.345 Uiso 1 1 calc R U . . .
C4C C 0.0887(7) 1.817(2) 0.9437(6) 0.300(8) Uiso 1 1 d D U . . .
H4C1 H 0.0816 1.7661 0.9455 0.360 Uiso 1 1 calc R U . . .
H4C2 H 0.1001 1.8060 0.9364 0.360 Uiso 1 1 calc R U . . .
C5C C 0.0619(6) 1.848(3) 0.9011(5) 0.312(8) Uiso 1 1 d D U . . .
H5C1 H 0.0558 1.7925 0.8987 0.375 Uiso 1 1 calc R U . . .
H5C2 H 0.0471 1.8809 0.8913 0.375 Uiso 1 1 calc R U . . .
C6C C 0.0787(8) 1.853(2) 0.8894(8) 0.312(8) Uiso 1 1 d D U . . .
H6C1 H 0.0697 1.8513 0.8718 0.374 Uiso 1 1 calc R U . . .
H6C2 H 0.0899 1.9002 0.8946 0.374 Uiso 1 1 calc R U . . .
C7C C 0.1128(7) 1.753(3) 0.8963(8) 0.306(8) Uiso 1 1 d D U . . .
H7C1 H 0.1219 1.8031 0.8976 0.367 Uiso 1 1 calc R U . . .
H7C2 H 0.1047 1.7409 0.8790 0.367 Uiso 1 1 calc R U . . .
C8C C 0.1345(6) 1.693(2) 0.9055(8) 0.289(7) Uiso 1 1 d D U . . .
H8C1 H 0.1348 1.6668 0.9198 0.346 Uiso 1 1 calc R U . . .
H8C2 H 0.1308 1.6516 0.8931 0.346 Uiso 1 1 calc R U . . .
C9C C 0.1626(5) 1.7503(19) 0.8911(5) 0.246(7) Uiso 1 1 d D U . . .
H9C1 H 0.1486 1.7865 0.8817 0.295 Uiso 1 1 calc R U . . .
H9C2 H 0.1613 1.7036 0.8810 0.295 Uiso 1 1 calc R U . . .
C10C C 0.1872(5) 1.7921(18) 0.8973(6) 0.225(7) Uiso 1 1 d D U . . .
H10E H 0.1881 1.8084 0.8825 0.270 Uiso 1 1 calc R U . . .
H10F H 0.1882 1.8404 0.9067 0.270 Uiso 1 1 calc R U . . .
O1D O 0.3618(4) 1.2125(17) 1.0860(4) 0.278(9) Uiso 1 1 d D U . . .
O2D O 0.3737(6) 1.3434(18) 1.1220(7) 0.346(9) Uiso 1 1 d D U . . .
O3D O 0.3843(8) 1.4989(18) 1.1398(6) 0.388(9) Uiso 1 1 d D U . . .
O4D O 0.3903(6) 1.5918(19) 1.1750(6) 0.405(9) Uiso 1 1 d D U . . .
O5D O 0.3324(7) 1.605(2) 1.1691(8) 0.383(10) Uiso 1 1 d D U . . .
O6D O 0.3053(4) 1.512(2) 1.1281(4) 0.335(10) Uiso 1 1 d D U . . .
C1D C 0.3806(7) 1.203(2) 1.1101(4) 0.304(9) Uiso 1 1 d D U . . .
H1D1 H 0.3973 1.2107 1.1106 0.365 Uiso 1 1 calc R U . . .
H1D2 H 0.3798 1.1483 1.1154 0.365 Uiso 1 1 calc R U . . .
C2D C 0.3775(5) 1.2601(19) 1.1270(5) 0.327(9) Uiso 1 1 d D U . . .
H2D1 H 0.3631 1.2412 1.1296 0.393 Uiso 1 1 calc R U . . .
H2D2 H 0.3926 1.2548 1.1425 0.393 Uiso 1 1 calc R U . . .
C3D C 0.3955(8) 1.378(2) 1.1219(10) 0.364(9) Uiso 1 1 d D U . . .
H3D1 H 0.3982 1.3603 1.1081 0.436 Uiso 1 1 calc R U . . .
H3D2 H 0.4107 1.3675 1.1369 0.436 Uiso 1 1 calc R U . . .
C4D C 0.3878(10) 1.4629(19) 1.1197(7) 0.376(9) Uiso 1 1 d D U . . .
H4D1 H 0.4006 1.4944 1.1174 0.452 Uiso 1 1 calc R U . . .
H4D2 H 0.3719 1.4686 1.1051 0.452 Uiso 1 1 calc R U . . .
C5D C 0.3873(6) 1.5874(17) 1.1405(6) 0.396(9) Uiso 1 1 d D U . . .
H5D1 H 0.3704 1.6105 1.1352 0.475 Uiso 1 1 calc R U . . .
H5D2 H 0.3931 1.6017 1.1284 0.475 Uiso 1 1 calc R U . . .
C6D C 0.4044(8) 1.629(3) 1.1633(8) 0.402(9) Uiso 1 1 d D U . . .
H6D1 H 0.4221 1.6116 1.1699 0.482 Uiso 1 1 calc R U . . .
H6D2 H 0.4030 1.6872 1.1624 0.482 Uiso 1 1 calc R U . . .
C7D C 0.3784(8) 1.647(3) 1.1851(8) 0.399(10) Uiso 1 1 d D U . . .
H7D1 H 0.3874 1.6975 1.1865 0.479 Uiso 1 1 calc R U . . .
H7D2 H 0.3838 1.6279 1.2016 0.479 Uiso 1 1 calc R U . . .
C8D C 0.3515(8) 1.671(2) 1.1768(12) 0.393(10) Uiso 1 1 d D U . . .
H8D1 H 0.3469 1.7079 1.1632 0.471 Uiso 1 1 calc R U . . .
H8D2 H 0.3502 1.7002 1.1899 0.471 Uiso 1 1 calc R U . . .
C9D C 0.3430(6) 1.5343(15) 1.1654(5) 0.371(10) Uiso 1 1 d D U . . .
H9D1 H 0.3400 1.4906 1.1744 0.445 Uiso 1 1 calc R U . . .
H9D2 H 0.3614 1.5412 1.1717 0.445 Uiso 1 1 calc R U . . .
C10D C 0.3320(5) 1.513(3) 1.1391(5) 0.354(10) Uiso 1 1 d D U . . .
H10G H 0.3378 1.5515 1.1308 0.425 Uiso 1 1 calc R U . . .
H10X H 0.3383 1.4599 1.1375 0.425 Uiso 1 1 calc R U . . .
O1E O 0.4436(5) 0.887(2) 0.8624(5) 0.325(10) Uiso 1 1 d D U . . .
O2E O 0.4841(7) 0.941(2) 0.8451(8) 0.365(9) Uiso 1 1 d D U . . .
O3E O 0.5289(7) 1.008(3) 0.8421(7) 0.397(9) Uiso 1 1 d D U . . .
O4E O 0.5681(6) 0.938(2) 0.8435(7) 0.397(9) Uiso 1 1 d D U . . .
O5E O 0.5558(7) 0.833(2) 0.8768(7) 0.343(9) Uiso 1 1 d D U . . .
O6E O 0.5462(5) 0.8751(18) 0.9141(5) 0.289(9) Uiso 1 1 d D U . . .
C1E C 0.4487(9) 0.853(2) 0.8438(8) 0.339(10) Uiso 1 1 d D U . . .
H1E1 H 0.4331 0.8299 0.8314 0.407 Uiso 1 1 calc R U . . .
H1E2 H 0.4609 0.8088 0.8506 0.407 Uiso 1 1 calc R U . . .
C2E C 0.4590(8) 0.911(3) 0.8325(7) 0.352(9) Uiso 1 1 d D U . . .
H2E1 H 0.4576 0.8868 0.8175 0.422 Uiso 1 1 calc R U . . .
H2E2 H 0.4477 0.9574 0.8278 0.422 Uiso 1 1 calc R U . . .
C3E C 0.4864(7) 1.024(2) 0.8429(10) 0.377(9) Uiso 1 1 d D U . . .
H3E1 H 0.4782 1.0534 0.8512 0.453 Uiso 1 1 calc R U . . .
H3E2 H 0.4790 1.0402 0.8260 0.453 Uiso 1 1 calc R U . . .
C4E C 0.5142(8) 1.036(3) 0.8547(9) 0.389(9) Uiso 1 1 d D U . . .
H4E1 H 0.5172 1.0939 0.8575 0.466 Uiso 1 1 calc R U . . .
H4E2 H 0.5210 1.0105 0.8705 0.466 Uiso 1 1 calc R U . . .
C5E C 0.5554(8) 1.036(2) 0.8553(10) 0.400(9) Uiso 1 1 d D U . . .
H5E1 H 0.5561 1.0712 0.8682 0.480 Uiso 1 1 calc R U . . .
H5E2 H 0.5588 1.0699 0.8441 0.480 Uiso 1 1 calc R U . . .
C6E C 0.5772(7) 0.979(3) 0.8664(6) 0.400(9) Uiso 1 1 d D U . . .
H6E1 H 0.5938 1.0043 0.8715 0.480 Uiso 1 1 calc R U . . .
H6E2 H 0.5768 0.9464 0.8793 0.480 Uiso 1 1 calc R U . . .
C7E C 0.5631(8) 0.855(2) 0.8402(7) 0.383(9) Uiso 1 1 d D U . . .
H7E1 H 0.5792 0.8305 0.8426 0.459 Uiso 1 1 calc R U . . .
H7E2 H 0.5517 0.8485 0.8230 0.459 Uiso 1 1 calc R U . . .
C8E C 0.5526(11) 0.800(2) 0.8529(7) 0.366(9) Uiso 1 1 d D U . . .
H8E1 H 0.5346 0.7910 0.8426 0.439 Uiso 1 1 calc R U . . .
H8E2 H 0.5612 0.7481 0.8556 0.439 Uiso 1 1 calc R U . . .
C9E C 0.5435(8) 0.7773(19) 0.8854(7) 0.323(9) Uiso 1 1 d D U . . .
H9E1 H 0.5559 0.7438 0.8982 0.387 Uiso 1 1 calc R U . . .
H9E2 H 0.5321 0.7427 0.8723 0.387 Uiso 1 1 calc R U . . .
C10E C 0.5289(6) 0.828(3) 0.8950(7) 0.305(9) Uiso 1 1 d D U . . .
H10Y H 0.5170 0.8623 0.8822 0.366 Uiso 1 1 calc R U . . .
H10Z H 0.5193 0.7936 0.9009 0.366 Uiso 1 1 calc R U . . .
O1F O 0.1285(6) 1.127(5) 0.7993(7) 0.315(9) Uiso 0.447(10) 1 d D U P B 1
O2F O 0.0653(9) 1.042(3) 0.7670(9) 0.330(9) Uiso 0.447(10) 1 d D U P B 1
O3F O 0.0415(9) 1.148(3) 0.7349(10) 0.337(9) Uiso 0.447(10) 1 d D U P B 1
O4F O 0.0131(14) 1.034(4) 0.7091(10) 0.342(10) Uiso 0.447(10) 1 d D U P B 1
O5F O 0.0332(10) 0.930(5) 0.6744(11) 0.335(9) Uiso 0.447(10) 1 d D U P B 1
O6F O 0.0924(8) 1.026(5) 0.7122(8) 0.325(9) Uiso 0.447(10) 1 d D U P B 1
C1F C 0.1034(6) 1.121(5) 0.7976(13) 0.318(9) Uiso 0.447(10) 1 d D U P B 1
H1F1 H 0.0933 1.1660 0.7882 0.382 Uiso 0.447(10) 1 calc R U P B 1
H1F2 H 0.1045 1.1251 0.8139 0.382 Uiso 0.447(10) 1 calc R U P B 1
C2F C 0.0900(9) 1.046(4) 0.7865(14) 0.323(9) Uiso 0.447(10) 1 d D U P B 1
H2F1 H 0.1011 1.0166 0.7813 0.387 Uiso 0.447(10) 1 calc R U P B 1
H2F2 H 0.0893 1.0144 0.7996 0.387 Uiso 0.447(10) 1 calc R U P B 1
C3F C 0.0456(13) 1.070(6) 0.7724(14) 0.333(10) Uiso 0.447(10) 1 d D U P B 1
H3F1 H 0.0523 1.0897 0.7889 0.399 Uiso 0.447(10) 1 calc R U P B 1
H3F2 H 0.0331 1.0276 0.7700 0.399 Uiso 0.447(10) 1 calc R U P B 1
C4F C 0.0346(8) 1.135(4) 0.7547(13) 0.335(9) Uiso 0.447(10) 1 d D U P B 1
H4F1 H 0.0162 1.1279 0.7474 0.402 Uiso 0.447(10) 1 calc R U P B 1
H4F2 H 0.0383 1.1848 0.7639 0.402 Uiso 0.447(10) 1 calc R U P B 1
C5F C 0.0198(14) 1.160(3) 0.7112(11) 0.340(9) Uiso 0.447(10) 1 d D U P B 1
H5F1 H 0.0248 1.2034 0.7035 0.409 Uiso 0.447(10) 1 calc R U P B 1
H5F2 H 0.0062 1.1814 0.7145 0.409 Uiso 0.447(10) 1 calc R U P B 1
C6F C 0.0077(17) 1.099(4) 0.6921(10) 0.340(9) Uiso 0.447(10) 1 d D U P B 1
H6F1 H -0.0105 1.1079 0.6824 0.408 Uiso 0.447(10) 1 calc R U P B 1
H6F2 H 0.0161 1.0928 0.6816 0.408 Uiso 0.447(10) 1 calc R U P B 1
C7F C 0.0095(17) 0.954(4) 0.6994(15) 0.340(10) Uiso 0.447(10) 1 d D U P B 1
H7F1 H -0.0067 0.9365 0.6989 0.408 Uiso 0.447(10) 1 calc R U P B 1
H7F2 H 0.0226 0.9219 0.7120 0.408 Uiso 0.447(10) 1 calc R U P B 1
C8F C 0.0089(9) 0.925(6) 0.6763(14) 0.337(10) Uiso 0.447(10) 1 d D U P B 1
H8F1 H 0.0033 0.8688 0.6740 0.405 Uiso 0.447(10) 1 calc R U P B 1
H8F2 H -0.0039 0.9555 0.6630 0.405 Uiso 0.447(10) 1 calc R U P B 1
C9F C 0.0518(8) 0.964(4) 0.6957(10) 0.332(9) Uiso 0.447(10) 1 d D U P B 1
H9F1 H 0.0565 0.9255 0.7091 0.398 Uiso 0.447(10) 1 calc R U P B 1
H9F2 H 0.0451 1.0118 0.6999 0.398 Uiso 0.447(10) 1 calc R U P B 1
C10F C 0.0746(13) 0.984(7) 0.6919(13) 0.328(9) Uiso 0.447(10) 1 d D U P B 1
H10K H 0.0822 0.9354 0.6893 0.394 Uiso 0.447(10) 1 calc R U P B 1
H10L H 0.0695 1.0180 0.6775 0.394 Uiso 0.447(10) 1 calc R U P B 1
O1K O 0.1302(5) 1.111(3) 0.8014(6) 0.315(9) Uiso 0.553(10) 1 d D U P B 2
O2K O 0.0814(8) 1.260(3) 0.7670(8) 0.334(10) Uiso 0.553(10) 1 d D U P B 2
O3K O 0.0357(8) 1.308(3) 0.7516(11) 0.343(10) Uiso 0.553(10) 1 d D U P B 2
O4K O 0.0177(10) 1.259(4) 0.7023(11) 0.343(9) Uiso 0.553(10) 1 d D U P B 2
O5K O 0.0390(11) 1.105(4) 0.6932(9) 0.338(9) Uiso 0.553(10) 1 d D U P B 2
O6K O 0.0902(4) 1.060(4) 0.7090(6) 0.325(9) Uiso 0.553(10) 1 d D U P B 2
C1K C 0.1060(6) 1.148(3) 0.7933(6) 0.320(9) Uiso 0.553(10) 1 d D U P B 2
H1K1 H 0.1044 1.1724 0.8070 0.384 Uiso 0.553(10) 1 calc R U P B 2
H1K2 H 0.0927 1.1078 0.7861 0.384 Uiso 0.553(10) 1 calc R U P B 2
C2K C 0.1030(11) 1.211(4) 0.7751(10) 0.327(9) Uiso 0.553(10) 1 d D U P B 2
H2K1 H 0.1180 1.2450 0.7819 0.393 Uiso 0.553(10) 1 calc R U P B 2
H2K2 H 0.1030 1.1839 0.7610 0.393 Uiso 0.553(10) 1 calc R U P B 2
C3K C 0.0805(12) 1.308(4) 0.7857(10) 0.337(10) Uiso 0.553(10) 1 d D U P B 2
H3K1 H 0.0938 1.3483 0.7913 0.404 Uiso 0.553(10) 1 calc R U P B 2
H3K2 H 0.0822 1.2743 0.7994 0.404 Uiso 0.553(10) 1 calc R U P B 2
C4K C 0.0551(11) 1.344(4) 0.7738(10) 0.341(10) Uiso 0.553(10) 1 d D U P B 2
H4K1 H 0.0483 1.3458 0.7856 0.409 Uiso 0.553(10) 1 calc R U P B 2
H4K2 H 0.0574 1.3998 0.7701 0.409 Uiso 0.553(10) 1 calc R U P B 2
C5K C 0.0398(11) 1.332(3) 0.7305(8) 0.345(10) Uiso 0.553(10) 1 d D U P B 2
H5K1 H 0.0540 1.3692 0.7363 0.414 Uiso 0.553(10) 1 calc R U P B 2
H5K2 H 0.0248 1.3614 0.7195 0.414 Uiso 0.553(10) 1 calc R U P B 2
C6K C 0.0450(10) 1.270(5) 0.7159(11) 0.345(9) Uiso 0.553(10) 1 d D U P B 2
H6K1 H 0.0532 1.2903 0.7063 0.414 Uiso 0.553(10) 1 calc R U P B 2
H6K2 H 0.0538 1.2222 0.7251 0.414 Uiso 0.553(10) 1 calc R U P B 2
C7K C 0.0102(12) 1.224(4) 0.6786(10) 0.341(9) Uiso 0.553(10) 1 d D U P B 2
H7K1 H 0.0076 1.2691 0.6675 0.409 Uiso 0.553(10) 1 calc R U P B 2
H7K2 H -0.0065 1.2001 0.6739 0.409 Uiso 0.553(10) 1 calc R U P B 2
C8K C 0.0258(18) 1.163(4) 0.6729(12) 0.340(9) Uiso 0.553(10) 1 d D U P B 2
H8K1 H 0.0146 1.1331 0.6585 0.408 Uiso 0.553(10) 1 calc R U P B 2
H8K2 H 0.0384 1.1908 0.6694 0.408 Uiso 0.553(10) 1 calc R U P B 2
C9K C 0.0464(6) 1.037(3) 0.6845(12) 0.332(9) Uiso 0.553(10) 1 d D U P B 2
H9K1 H 0.0338 1.0248 0.6680 0.398 Uiso 0.553(10) 1 calc R U P B 2
H9K2 H 0.0481 0.9910 0.6948 0.398 Uiso 0.553(10) 1 calc R U P B 2
C10K C 0.0715(5) 1.057(6) 0.6848(7) 0.327(9) Uiso 0.553(10) 1 d D U P B 2
H10M H 0.0760 1.0152 0.6761 0.393 Uiso 0.553(10) 1 calc R U P B 2
H10N H 0.0705 1.1079 0.6768 0.393 Uiso 0.553(10) 1 calc R U P B 2
O21W O 0.0620(13) 0.836(4) 0.6946(12) 0.15(2) Uiso 0.25 1 d . . P C 2
Br10 Br 0.32186(7) 1.0803(2) 0.96798(6) 0.1728(14) Uani 1 1 d . . . . .
Br11 Br 0.34687(10) 0.9922(3) 0.90244(8) 0.185(2) Uani 0.75 1 d . . P . .
Br13 Br 0.0929(2) 1.4795(8) 0.7364(3) 0.171(6) Uani 0.4 1 d . U P D 1
Br14 Br 0.1011(3) 1.5210(11) 0.7489(3) 0.156(6) Uani 0.3 1 d . U P E 2
Br15 Br 0.20494(13) 1.5623(4) 0.80582(8) 0.143(2) Uani 0.5 1 d . . P . .
Br16 Br 0.4910(3) 1.4216(15) 1.1143(3) 0.190(7) Uani 0.25 1 d . U P . .
Br17 Br 0.4957(6) 0.6425(19) 0.8812(4) 0.182(11) Uani 0.15 1 d . U P . .
Br18 Br 0.4787(5) 1.5814(15) 1.0900(4) 0.234(10) Uani 0.2 1 d . U P . .
Br19 Br 0.4272(3) 1.3684(11) 0.8449(4) 0.216(7) Uani 0.25 1 d . . P . .
Br20 Br 0.1222(4) 1.6163(11) 0.8340(3) 0.184(7) Uani 0.2 1 d . U P . .
Br21 Br 0.2991(6) 0.9324(10) 0.8025(3) 0.214(9) Uani 0.2 1 d . U P F 1
Br22 Br 0.2617(7) 0.9285(17) 0.7905(5) 0.214(11) Uani 0.15 1 d . U P G 2
Br23 Br 0.6035(4) 1.0412(12) 1.0034(5) 0.242(12) Uani 0.2 1 d . . P . .
O10W O 0.6461(6) 1.062(2) 1.0470(6) 0.220(13) Uiso 0.75 1 d . . P . .
Br30 Br 0.67359(12) 1.5453(4) 1.16270(12) 0.149(2) Uani 0.5 1 d . . P . .
O6W O 0.2614(5) 1.0932(16) 0.8833(5) 0.227(10) Uiso 1 1 d . . . H 1
Br8 Br 0.32570(19) 1.3686(7) 0.89494(18) 0.206(4) Uani 0.4 1 d . . P I 2
Br28 Br 0.3200(3) 1.2252(15) 0.9073(3) 0.196(8) Uani 0.2 1 d . U P J 3
O5W O 0.3072(8) 1.118(3) 0.9104(8) 0.184(15) Uiso 0.5 1 d . . P K 4
O3W O 0.2677(3) 1.2430(10) 1.0404(3) 0.140(6) Uiso 1 1 d . . . L 1
O4W O 0.4382(5) 1.0729(16) 0.9863(5) 0.174(10) Uiso 0.75 1 d . . P . .
O8W O 0.3122(9) 1.263(3) 1.0822(8) 0.202(17) Uiso 0.5 1 d . . P M 2
O13W O 0.5631(18) 1.186(6) 1.0703(17) 0.20(4) Uiso 0.25 1 d . . P . .
O9W O 0.0903(9) 1.339(3) 0.8116(9) 0.213(17) Uiso 0.5 1 d . U P N 1
Br26 Br 0.6214(3) 1.4455(7) 1.1345(2) 0.226(5) Uani 0.35 1 d . U P . .
O19W O 0.5992(7) 0.988(3) 0.8353(7) 0.185(16) Uiso 0.5 1 d . . P . .
O20W O 0.0671(18) 0.983(6) 0.7376(17) 0.21(4) Uiso 0.25 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3486 0.8531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.1265 0.1256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1936 0.2356 '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
N2 Fe1 N8 170.4(6) . .
N2 Fe1 N7 96.0(6) . .
N8 Fe1 N7 74.4(6) . .
N2 Fe1 N1 74.1(6) . .
N8 Fe1 N1 102.9(7) . .
N7 Fe1 N1 78.9(6) . .
N2 Fe1 Br1 95.1(5) . .
N8 Fe1 Br1 94.1(4) . .
N7 Fe1 Br1 163.3(5) . .
N1 Fe1 Br1 92.2(4) . .
N2 Fe1 Br2 91.9(5) . .
N8 Fe1 Br2 88.9(5) . .
N7 Fe1 Br2 91.2(4) . .
N1 Fe1 Br2 161.7(4) . .
Br1 Fe1 Br2 100.94(14) . .
N11 Fe2 N14 173.3(6) . .
N11 Fe2 N13 100.8(7) . .
N14 Fe2 N13 74.2(6) . .
N11 Fe2 N12 74.1(6) . .
N14 Fe2 N12 100.1(6) . .
N13 Fe2 N12 77.0(7) . .
N11 Fe2 Br3 92.8(4) . .
N14 Fe2 Br3 91.8(5) . .
N13 Fe2 Br3 91.9(4) . .
N12 Fe2 Br3 160.6(5) . .
N11 Fe2 Br4 90.9(5) . .
N14 Fe2 Br4 93.0(5) . .
N13 Fe2 Br4 162.8(4) . .
N12 Fe2 Br4 94.5(5) . .
Br3 Fe2 Br4 100.04(13) . .
N17 Fe3 N5 171.4(8) . .
N17 Fe3 N18 75.1(7) . .
N5 Fe3 N18 100.2(8) . .
N17 Fe3 N6 98.2(8) . .
N5 Fe3 N6 73.6(7) . .
N18 Fe3 N6 78.9(9) . .
N17 Fe3 Br5 92.6(5) . .
N5 Fe3 Br5 90.8(6) . .
N18 Fe3 Br5 164.2(6) . .
N6 Fe3 Br5 93.5(7) . .
N17 Fe3 Br6 92.6(6) . .
N5 Fe3 Br6 94.8(6) . .
N18 Fe3 Br6 92.6(6) . .
N6 Fe3 Br6 164.0(6) . .
Br5 Fe3 Br6 97.76(17) . .
N10 Fe4 N20 95.8(7) . .
N10 Fe4 N19 89.2(7) . .
N20 Fe4 N19 80.8(7) . .
N10 Fe4 N9 80.8(6) . .
N20 Fe4 N9 171.3(7) . .
N19 Fe4 N9 91.1(7) . .
N10 Fe4 N29 170.7(7) . .
N20 Fe4 N29 90.0(7) . .
N19 Fe4 N29 99.0(6) . .
N9 Fe4 N29 94.3(6) . .
N10 Fe4 N30 90.9(7) . .
N20 Fe4 N30 99.9(7) . .
N19 Fe4 N30 179.3(8) . .
N9 Fe4 N30 88.2(6) . .
N29 Fe4 N30 80.9(6) . .
N23 Fe5 N22 178.1(7) . .
N23 Fe5 N21 99.7(7) . .
N22 Fe5 N21 80.4(7) . .
N23 Fe5 N16 87.4(7) . .
N22 Fe5 N16 92.4(7) . .
N21 Fe5 N16 172.1(8) . .
N23 Fe5 N15 91.7(7) . .
N22 Fe5 N15 86.4(8) . .
N21 Fe5 N15 94.7(7) . .
N16 Fe5 N15 81.4(7) . .
N23 Fe5 N24 80.8(7) . .
N22 Fe5 N24 101.2(7) . .
N21 Fe5 N24 89.5(7) . .
N16 Fe5 N24 95.2(7) . .
N15 Fe5 N24 171.9(7) . .
N28 Fe6 N4 172.8(8) . .
N28 Fe6 N27 80.6(7) . .
N4 Fe6 N27 92.6(8) . .
N28 Fe6 N3 95.5(7) . .
N4 Fe6 N3 81.8(7) . .
N27 Fe6 N3 88.4(7) . .
N28 Fe6 N26 100.9(7) . .
N4 Fe6 N26 85.9(8) . .
N27 Fe6 N26 178.3(8) . .
N3 Fe6 N26 92.4(7) . .
N28 Fe6 N25 89.0(7) . .
N4 Fe6 N25 94.5(7) . .
N27 Fe6 N25 99.0(7) . .
N3 Fe6 N25 171.9(8) . .
N26 Fe6 N25 80.2(6) . .
C7 N1 C1 123.2(17) . .
C7 N1 Fe1 111.0(13) . .
C1 N1 Fe1 125.1(13) . .
C12 N2 C8 117.4(17) . .
C12 N2 Fe1 123.8(13) . .
C8 N2 Fe1 118.7(13) . .
C13 N3 C17 118.8(15) . .
C13 N3 Fe6 126.3(13) . .
C17 N3 Fe6 114.9(12) . .
C18 N4 C22 116.4(16) . .
C18 N4 Fe6 115.8(13) . .
C22 N4 Fe6 127.7(13) . .
C23 N5 C27 120.5(18) . .
C23 N5 Fe3 123.5(15) . .
C27 N5 Fe3 115.9(14) . .
C28 N6 C29 121(2) . .
C28 N6 Fe3 113.5(16) . .
C29 N6 Fe3 123.9(16) . .
N1 C1 C6 118.9(12) . .
N1 C1 C2 121.1(12) . .
C6 C1 C2 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 O6K 119.6(9) . .
C5 C4 O6K 119.3(9) . .
C3 C4 O6F 119.4(11) . .
C5 C4 O6F 118.5(10) . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 120.0 . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
N1 C7 C8 123.6(18) . .
N1 C7 H7 118.2 . .
C8 C7 H7 118.2 . .
C9 C8 N2 121.8(18) . .
C9 C8 C7 126.9(19) . .
N2 C8 C7 111.3(17) . .
C8 C9 C10 120.1(19) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C9 C10 C11 120.9(19) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C12 115.6(17) . .
C10 C11 C14 125.5(18) . .
C12 C11 C14 118.9(17) . .
N2 C12 C11 123.6(18) . .
N2 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
N3 C13 C14 126.1(18) . .
N3 C13 H13 116.9 . .
C14 C13 H13 116.9 . .
C13 C14 C15 113.7(17) . .
C13 C14 C11 120.5(17) . .
C15 C14 C11 125.7(16) . .
C16 C15 C14 121.6(18) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 119.8(19) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
N3 C17 C16 119.8(17) . .
N3 C17 C18 113.5(15) . .
C16 C17 C18 126.7(17) . .
N4 C18 C19 122.5(17) . .
N4 C18 C17 113.6(17) . .
C19 C18 C17 123.3(17) . .
C20 C19 C18 117.2(19) . .
C20 C19 H19 121.4 . .
C18 C19 H19 121.4 . .
C19 C20 C21 124(2) . .
C19 C20 H20 118.0 . .
C21 C20 H20 118.0 . .
C22 C21 C20 112.3(18) . .
C22 C21 C24 119.5(19) . .
C20 C21 C24 127.5(19) . .
N4 C22 C21 125.7(18) . .
N4 C22 H22 117.1 . .
C21 C22 H22 117.1 . .
N5 C23 C24 123(2) . .
N5 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C23 C24 C25 115.8(18) . .
C23 C24 C21 119.6(19) . .
C25 C24 C21 124(2) . .
C26 C25 C24 119(2) . .
C26 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
C27 C26 C25 123(2) . .
C27 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
C26 C27 N5 118(2) . .
C26 C27 C28 127(2) . .
N5 C27 C28 114(2) . .
N6 C28 C27 122(2) . .
N6 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
C30 C29 C34 120.3(18) . .
C30 C29 N6 119.3(19) . .
C34 C29 N6 120(2) . .
C29 C30 C31 120(2) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C32 C31 C30 119(2) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
C31 C32 C33 121(2) . .
C31 C32 O1A 120.2(17) . .
C33 C32 O1A 118.9(16) . .
C34 C33 C32 119(2) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 C29 120(2) . .
C33 C34 H34 120.1 . .
C29 C34 H34 120.1 . .
C57 N7 C51 120.8(15) . .
C57 N7 Fe1 112.7(12) . .
C51 N7 Fe1 124.4(12) . .
C62 N8 C58 118.1(15) . .
C62 N8 Fe1 125.1(12) . .
C58 N8 Fe1 116.6(11) . .
C63 N9 C67 117.5(14) . .
C63 N9 Fe4 127.2(12) . .
C67 N9 Fe4 115.2(11) . .
C68 N10 C72 115.2(15) . .
C68 N10 Fe4 117.6(11) . .
C72 N10 Fe4 127.2(13) . .
C73 N11 C77 117.9(16) . .
C73 N11 Fe2 126.1(13) . .
C77 N11 Fe2 115.9(11) . .
C78 N12 C79 119.2(16) . .
C78 N12 Fe2 113.3(13) . .
C79 N12 Fe2 126.6(13) . .
C52 C51 C56 120.4(15) . .
C52 C51 N7 119.6(16) . .
C56 C51 N7 120.0(15) . .
C53 C52 C51 120.7(17) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C52 C53 C54 118.9(17) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.5 . .
C55 C54 C53 121.1(16) . .
C55 C54 O1H 121.0(15) . .
C53 C54 O1H 117.9(15) . .
C55 C54 O1B 120.4(15) . .
C53 C54 O1B 118.5(15) . .
C54 C55 C56 120.2(17) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C51 C56 C55 118.6(16) . .
C51 C56 H56 120.7 . .
C55 C56 H56 120.7 . .
N7 C57 C58 122.2(17) . .
N7 C57 H57 118.9 . .
C58 C57 H57 118.9 . .
C59 C58 N8 119.9(16) . .
C59 C58 C57 125.6(17) . .
N8 C58 C57 113.5(16) . .
C58 C59 C60 123.0(18) . .
C58 C59 H59 118.5 . .
C60 C59 H59 118.5 . .
C59 C60 C61 119.3(17) . .
C59 C60 H60 120.4 . .
C61 C60 H60 120.4 . .
C60 C61 C62 116.5(15) . .
C60 C61 C64 124.3(16) . .
C62 C61 C64 119.2(15) . .
N8 C62 C61 123.0(16) . .
N8 C62 H62 118.5 . .
C61 C62 H62 118.5 . .
N9 C63 C64 126.2(16) . .
N9 C63 H63 116.9 . .
C64 C63 H63 116.9 . .
C63 C64 C65 115.6(15) . .
C63 C64 C61 120.6(16) . .
C65 C64 C61 123.8(15) . .
C66 C65 C64 118.9(17) . .
C66 C65 H65 120.5 . .
C64 C65 H65 120.5 . .
C65 C66 C67 121.1(18) . .
C65 C66 H66 119.5 . .
C67 C66 H66 119.5 . .
N9 C67 C66 120.3(15) . .
N9 C67 C68 114.2(15) . .
C66 C67 C68 125.5(17) . .
N10 C68 C69 124.1(16) . .
N10 C68 C67 111.8(15) . .
C69 C68 C67 124.0(16) . .
C70 C69 C68 116.3(17) . .
C70 C69 H69 121.9 . .
C68 C69 H69 121.9 . .
C69 C70 C71 124.4(18) . .
C69 C70 H70 117.8 . .
C71 C70 H70 117.8 . .
C72 C71 C70 113.2(16) . .
C72 C71 C74 118.9(17) . .
C70 C71 C74 127.9(18) . .
C71 C72 N10 125.9(17) . .
C71 C72 H72 117.1 . .
N10 C72 H72 117.1 . .
N11 C73 C74 126.2(17) . .
N11 C73 H73 116.9 . .
C74 C73 H73 116.9 . .
C73 C74 C71 121.1(17) . .
C73 C74 C75 114.7(16) . .
C71 C74 C75 124.1(17) . .
C76 C75 C74 117.7(18) . .
C76 C75 H75 121.2 . .
C74 C75 H75 121.2 . .
C77 C76 C75 124.4(19) . .
C77 C76 H76 117.8 . .
C75 C76 H76 117.8 . .
C76 C77 N11 118.8(17) . .
C76 C77 C78 125.8(19) . .
N11 C77 C78 115.3(17) . .
N12 C78 C77 121.2(19) . .
N12 C78 H78 119.4 . .
C77 C78 H78 119.4 . .
C80 C79 C84 120.0 . .
C80 C79 N12 119.2(11) . .
C84 C79 N12 120.4(12) . .
C81 C80 C79 120.0 . .
C81 C80 H80 120.0 . .
C79 C80 H80 120.0 . .
C80 C81 C82 120.0 . .
C80 C81 H81 120.0 . .
C82 C81 H81 120.0 . .
C83 C82 C81 120.0 . .
C83 C82 O6D 118.9(8) . .
C81 C82 O6D 121.1(8) . .
C82 C83 C84 120.0 . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C83 C84 C79 120.0 . .
C83 C84 H84 120.0 . .
C79 C84 H84 120.0 . .
C107 N13 C101 121.8(16) . .
C107 N13 Fe2 112.7(13) . .
C101 N13 Fe2 124.6(13) . .
C112 N14 C108 118.8(17) . .
C112 N14 Fe2 123.9(13) . .
C108 N14 Fe2 117.1(13) . .
C113 N15 C117 118.3(15) . .
C113 N15 Fe5 127.2(13) . .
C117 N15 Fe5 114.4(12) . .
C118 N16 C122 116.0(16) . .
C118 N16 Fe5 116.3(12) . .
C122 N16 Fe5 127.5(13) . .
C123 N17 C127 120.9(18) . .
C123 N17 Fe3 125.0(14) . .
C127 N17 Fe3 114.1(13) . .
C128 N18 C129 119.1(19) . .
C128 N18 Fe3 112.8(15) . .
C129 N18 Fe3 127.8(15) . .
C106 C101 C102 119.4(16) . .
C106 C101 N13 122.4(16) . .
C102 C101 N13 118.2(16) . .
C103 C102 C101 121.8(18) . .
C103 C102 H102 119.1 . .
C101 C102 H102 119.1 . .
C102 C103 C104 118.3(18) . .
C102 C103 H103 120.8 . .
C104 C103 H103 120.8 . .
C105 C104 C103 120.3(17) . .
C105 C104 O1C 121.4(15) . .
C103 C104 O1C 118.3(15) . .
C104 C105 C106 120.9(17) . .
C104 C105 H105 119.5 . .
C106 C105 H105 119.5 . .
C101 C106 C105 119.0(17) . .
C101 C106 H106 120.5 . .
C105 C106 H106 120.5 . .
N13 C107 C108 121.8(18) . .
N13 C107 H107 119.1 . .
C108 C107 H107 119.1 . .
C109 C108 N14 119.8(18) . .
C109 C108 C107 126.2(19) . .
N14 C108 C107 113.4(18) . .
C108 C109 C110 122(2) . .
C108 C109 H109 119.1 . .
C110 C109 H109 119.1 . .
C109 C110 C111 120.8(19) . .
C109 C110 H110 119.6 . .
C111 C110 H110 119.6 . .
C110 C111 C112 115.6(17) . .
C110 C111 C114 125.1(19) . .
C112 C111 C114 119.2(17) . .
N14 C112 C111 123.1(18) . .
N14 C112 H112 118.4 . .
C111 C112 H112 118.4 . .
N15 C113 C114 127.1(18) . .
N15 C113 H113 116.5 . .
C114 C113 H113 116.5 . .
C113 C114 C115 113.5(16) . .
C113 C114 C111 120.9(17) . .
C115 C114 C111 125.4(16) . .
C116 C115 C114 119.8(18) . .
C116 C115 H115 120.1 . .
C114 C115 H115 120.1 . .
C117 C116 C115 122.4(19) . .
C117 C116 H116 118.8 . .
C115 C116 H116 118.8 . .
N15 C117 C116 118.7(17) . .
N15 C117 C118 114.9(16) . .
C116 C117 C118 126.3(18) . .
N16 C118 C119 123.3(17) . .
N16 C118 C117 112.7(16) . .
C119 C118 C117 123.8(17) . .
C120 C119 C118 116.0(19) . .
C120 C119 H119 122.0 . .
C118 C119 H119 122.0 . .
C119 C120 C121 125(2) . .
C119 C120 H120 117.5 . .
C121 C120 H120 117.5 . .
C122 C121 C120 112.7(17) . .
C122 C121 C124 119.5(18) . .
C120 C121 C124 127.8(19) . .
N16 C122 C121 126.4(18) . .
N16 C122 H122 116.8 . .
C121 C122 H122 116.8 . .
N17 C123 C124 123.5(19) . .
N17 C123 H123 118.3 . .
C124 C123 H123 118.3 . .
C123 C124 C121 120.2(18) . .
C123 C124 C125 115.4(17) . .
C121 C124 C125 124.3(18) . .
C126 C125 C124 118.5(19) . .
C126 C125 H125 120.7 . .
C124 C125 H125 120.7 . .
C127 C126 C125 125(2) . .
C127 C126 H126 117.7 . .
C125 C126 H126 117.7 . .
C126 C127 N17 117.1(19) . .
C126 C127 C128 128(2) . .
N17 C127 C128 114.0(19) . .
N18 C128 C127 123(2) . .
N18 C128 H128 118.6 . .
C127 C128 H128 118.6 . .
C130 C129 C134 120.3(18) . .
C130 C129 N18 120.7(19) . .
C134 C129 N18 119.0(18) . .
C129 C130 C131 121.7(19) . .
C129 C130 H130 119.2 . .
C131 C130 H130 119.2 . .
C132 C131 C130 117.9(19) . .
C132 C131 H131 121.1 . .
C130 C131 H131 121.1 . .
C133 C132 C131 120(2) . .
C133 C132 O6E 119.3(16) . .
C131 C132 O6E 120.4(16) . .
C134 C133 C132 122(2) . .
C134 C133 H133 118.9 . .
C132 C133 H133 118.9 . .
C133 C134 C129 117.8(19) . .
C133 C134 H134 121.1 . .
C129 C134 H134 121.1 . .
C157 N23 C151 114.6(15) . .
C157 N23 Fe5 116.1(13) . .
C151 N23 Fe5 128.7(13) . .
C162 N24 C158 118.3(15) . .
C162 N24 Fe5 126.8(13) . .
C158 N24 Fe5 114.5(12) . .
C163 N25 C167 118.3(15) . .
C163 N25 Fe6 129.4(14) . .
C167 N25 Fe6 112.3(11) . .
C168 N26 C169 118.3(16) . .
C168 N26 Fe6 115.6(13) . .
C169 N26 Fe6 125.4(12) . .
C152 C151 C156 120.0 . .
C152 C151 N23 119.8(11) . .
C156 C151 N23 119.3(11) . .
C151 C152 C153 120.0 . .
C151 C152 H152 120.0 . .
C153 C152 H152 120.0 . .
C152 C153 C154 120.0 . .
C152 C153 H153 120.0 . .
C154 C153 H153 120.0 . .
C155 C154 C153 120.0 . .
C155 C154 O1D 119.2(8) . .
C153 C154 O1D 120.8(8) . .
C154 C155 C156 120.0 . .
C154 C155 H155 120.0 . .
C156 C155 H155 120.0 . .
C155 C156 C151 120.0 . .
C155 C156 H156 120.0 . .
C151 C156 H156 120.0 . .
N23 C157 C158 115.5(17) . .
N23 C157 H157 122.3 . .
C158 C157 H157 122.3 . .
N24 C158 C159 121.2(16) . .
N24 C158 C157 111.9(16) . .
C159 C158 C157 126.9(18) . .
C160 C159 C158 120.2(18) . .
C160 C159 H159 119.9 . .
C158 C159 H159 119.9 . .
C159 C160 C161 120.3(17) . .
C159 C160 H160 119.8 . .
C161 C160 H160 119.8 . .
C160 C161 C162 116.4(15) . .
C160 C161 C164 122.9(15) . .
C162 C161 C164 119.9(15) . .
N24 C162 C161 122.8(16) . .
N24 C162 H162 118.6 . .
C161 C162 H162 118.6 . .
N25 C163 C164 124.2(17) . .
N25 C163 H163 117.9 . .
C164 C163 H163 117.9 . .
C165 C164 C163 116.9(16) . .
C165 C164 C161 122.9(16) . .
C163 C164 C161 120.0(16) . .
C164 C165 C166 120.1(18) . .
C164 C165 H165 119.9 . .
C166 C165 H165 119.9 . .
C167 C166 C165 119.2(18) . .
C167 C166 H166 120.4 . .
C165 C166 H166 120.4 . .
C166 C167 N25 121.1(16) . .
C166 C167 C168 124.3(18) . .
N25 C167 C168 114.2(16) . .
N26 C168 C167 115.4(18) . .
N26 C168 H168 122.3 . .
C167 C168 H168 122.3 . .
C170 C169 C174 120.0 . .
C170 C169 N26 121.0(12) . .
C174 C169 N26 119.0(12) . .
C169 C170 C171 120.0 . .
C169 C170 H170 120.0 . .
C171 C170 H170 120.0 . .
C172 C171 C170 120.0 . .
C172 C171 H171 120.0 . .
C170 C171 H171 120.0 . .
C171 C172 C173 120.0 . .
C171 C172 O6B 120.2(9) . .
C173 C172 O6B 119.5(9) . .
C171 C172 O6H 120.0(9) . .
C173 C172 O6H 118.9(9) . .
C174 C173 C172 120.0 . .
C174 C173 H173 120.0 . .
C172 C173 H173 120.0 . .
C173 C174 C169 120.0 . .
C173 C174 H174 120.0 . .
C169 C174 H174 120.0 . .
C207 N19 C201 116.6(16) . .
C207 N19 Fe4 115.2(13) . .
C201 N19 Fe4 127.1(12) . .
C212 N20 C208 117.6(16) . .
C212 N20 Fe4 127.3(13) . .
C208 N20 Fe4 114.9(12) . .
C213 N21 C217 118.0(16) . .
C213 N21 Fe5 128.0(14) . .
C217 N21 Fe5 113.9(12) . .
C218 N22 C219 114.9(16) . .
C218 N22 Fe5 116.7(13) . .
C219 N22 Fe5 127.8(13) . .
C202 C201 C206 120.0 . .
C202 C201 N19 121.4(11) . .
C206 C201 N19 118.1(11) . .
C203 C202 C201 120.0 . .
C203 C202 H202 120.0 . .
C201 C202 H202 120.0 . .
C202 C203 C204 120.0 . .
C202 C203 H203 120.0 . .
C204 C203 H203 120.0 . .
C203 C204 C205 120.0 . .
C203 C204 O1K 118.6(9) . .
C205 C204 O1K 120.5(9) . .
C203 C204 O1F 120.4(9) . .
C205 C204 O1F 119.6(9) . .
C206 C205 C204 120.0 . .
C206 C205 H205 120.0 . .
C204 C205 H205 120.0 . .
C205 C206 C201 120.0 . .
C205 C206 H206 120.0 . .
C201 C206 H206 120.0 . .
N19 C207 C208 115.4(17) . .
N19 C207 H207 122.3 . .
C208 C207 H207 122.3 . .
N20 C208 C209 123.0(17) . .
N20 C208 C207 112.2(16) . .
C209 C208 C207 124.5(17) . .
C210 C209 C208 119.4(18) . .
C210 C209 H209 120.3 . .
C208 C209 H209 120.3 . .
C209 C210 C211 119.9(17) . .
C209 C210 H210 120.1 . .
C211 C210 H210 120.1 . .
C210 C211 C212 118.0(16) . .
C210 C211 C214 123.5(16) . .
C212 C211 C214 118.3(16) . .
N20 C212 C211 122.0(16) . .
N20 C212 H212 119.0 . .
C211 C212 H212 119.0 . .
N21 C213 C214 123.3(17) . .
N21 C213 H213 118.3 . .
C214 C213 H213 118.3 . .
C215 C214 C213 117.6(17) . .
C215 C214 C211 122.5(17) . .
C213 C214 C211 119.9(17) . .
C214 C215 C216 120.6(18) . .
C214 C215 H215 119.7 . .
C216 C215 H215 119.7 . .
C217 C216 C215 117.7(18) . .
C217 C216 H216 121.2 . .
C215 C216 H216 121.2 . .
C216 C217 N21 122.1(17) . .
C216 C217 C218 124.8(18) . .
N21 C217 C218 112.7(17) . .
N22 C218 C217 114.8(18) . .
N22 C218 H218 122.6 . .
C217 C218 H218 122.6 . .
C220 C219 C224 119.1(16) . .
C220 C219 N22 121.0(16) . .
C224 C219 N22 118.3(16) . .
C219 C220 C221 123.0(18) . .
C219 C220 H220 118.5 . .
C221 C220 H220 118.5 . .
C220 C221 C222 117.7(18) . .
C220 C221 H221 121.1 . .
C222 C221 H221 121.1 . .
C223 C222 O6A 122.0(15) . .
C223 C222 C221 119.4(18) . .
O6A C222 C221 118.5(15) . .
C222 C223 C224 122.5(18) . .
C222 C223 H223 118.8 . .
C224 C223 H223 118.8 . .
C223 C224 C219 118.2(17) . .
C223 C224 H224 120.9 . .
C219 C224 H224 120.9 . .
C307 N27 C301 119.5(17) . .
C307 N27 Fe6 116.7(13) . .
C301 N27 Fe6 122.8(14) . .
C312 N28 C308 117.2(16) . .
C312 N28 Fe6 127.6(13) . .
C308 N28 Fe6 115.0(12) . .
C313 N29 C317 117.3(15) . .
C313 N29 Fe4 131.5(12) . .
C317 N29 Fe4 111.2(11) . .
C318 N30 C319 117.6(14) . .
C318 N30 Fe4 113.1(12) . .
C319 N30 Fe4 126.9(11) . .
C302 C301 C306 117.6(15) . .
C302 C301 N27 122.1(16) . .
C306 C301 N27 119.9(16) . .
C301 C302 C303 120.4(18) . .
C301 C302 H302 119.8 . .
C303 C302 H302 119.8 . .
C304 C303 C302 120.9(19) . .
C304 C303 H303 119.5 . .
C302 C303 H303 119.5 . .
C303 C304 C305 119.1(19) . .
C303 C304 O1E 121.7(15) . .
C305 C304 O1E 119.2(15) . .
C306 C305 C304 119.3(18) . .
C306 C305 H305 120.3 . .
C304 C305 H305 120.3 . .
C305 C306 C301 122.3(17) . .
C305 C306 H306 118.8 . .
C301 C306 H306 118.8 . .
N27 C307 C308 114.2(18) . .
N27 C307 H307 122.9 . .
C308 C307 H307 122.9 . .
C309 C308 N28 122.7(17) . .
C309 C308 C307 124.8(18) . .
N28 C308 C307 112.5(17) . .
C308 C309 C310 120.7(18) . .
C308 C309 H309 119.7 . .
C310 C309 H309 119.7 . .
C309 C310 C311 118.2(17) . .
C309 C310 H310 120.9 . .
C311 C310 H310 120.9 . .
C310 C311 C312 119.0(15) . .
C310 C311 C314 123.5(16) . .
C312 C311 C314 117.3(15) . .
N28 C312 C311 121.9(16) . .
N28 C312 H312 119.1 . .
C311 C312 H312 119.1 . .
N29 C313 C314 123.7(16) . .
N29 C313 H313 118.1 . .
C314 C313 H313 118.1 . .
C315 C314 C313 118.6(15) . .
C315 C314 C311 121.9(15) . .
C313 C314 C311 119.6(15) . .
C314 C315 C316 118.5(16) . .
C314 C315 H315 120.7 . .
C316 C315 H315 120.7 . .
C317 C316 C315 119.9(16) . .
C317 C316 H316 120.1 . .
C315 C316 H316 120.1 . .
C316 C317 N29 121.5(15) . .
C316 C317 C318 124.0(16) . .
N29 C317 C318 114.2(15) . .
N30 C318 C317 116.2(16) . .
N30 C318 H318 121.9 . .
C317 C318 H318 121.9 . .
C320 C319 C324 120.0 . .
C320 C319 N30 121.6(10) . .
C324 C319 N30 118.3(10) . .
C319 C320 C321 120.0 . .
C319 C320 H320 120.0 . .
C321 C320 H320 120.0 . .
C322 C321 C320 120.0 . .
C322 C321 H321 120.0 . .
C320 C321 H321 120.0 . .
C321 C322 C323 120.0 . .
C321 C322 O6C 121.3(8) . .
C323 C322 O6C 118.7(8) . .
C322 C323 C324 120.0 . .
C322 C323 H323 120.0 . .
C324 C323 H323 120.0 . .
C323 C324 C319 120.0 . .
C323 C324 H324 120.0 . .
C319 C324 H324 120.0 . .
C32 O1A C1A 118(3) . .
C32 O1A K1 125.4(17) . .
C1A O1A K1 110(2) . .
C3A O2A C2A 129(4) . .
C3A O2A K1 115(3) . .
C2A O2A K1 107(2) . .
C4A O3A C5A 117(4) . .
C4A O3A K1 120(3) . .
C5A O3A K1 109(3) . .
C7A O4A C6A 144(4) . .
C7A O4A K1 97(2) . .
C6A O4A K1 104(3) . .
C9A O5A C8A 104(3) . .
C9A O5A K1 126(3) . .
C8A O5A K1 118(2) . .
C10A O6A C222 117(2) . .
O1A C1A C2A 113(3) . .
O1A C1A H1A1 109.1 . .
C2A C1A H1A1 109.1 . .
O1A C1A H1A2 109.1 . .
C2A C1A H1A2 109.1 . .
H1A1 C1A H1A2 107.8 . .
C1A C2A O2A 99(4) . .
C1A C2A H2A1 111.9 . .
O2A C2A H2A1 111.9 . .
C1A C2A H2A2 111.9 . .
O2A C2A H2A2 111.9 . .
H2A1 C2A H2A2 109.6 . .
C4A C3A O2A 124(4) . .
C4A C3A H3A1 106.4 . .
O2A C3A H3A1 106.4 . .
C4A C3A H3A2 106.4 . .
O2A C3A H3A2 106.4 . .
H3A1 C3A H3A2 106.5 . .
O3A C4A C3A 107(3) . .
O3A C4A H4A1 110.4 . .
C3A C4A H4A1 110.4 . .
O3A C4A H4A2 110.4 . .
C3A C4A H4A2 110.4 . .
H4A1 C4A H4A2 108.6 . .
O3A C5A C6A 116(4) . .
O3A C5A H5A1 108.3 . .
C6A C5A H5A1 108.3 . .
O3A C5A H5A2 108.3 . .
C6A C5A H5A2 108.3 . .
H5A1 C5A H5A2 107.4 . .
C5A C6A O4A 102(4) . .
C5A C6A H6A1 111.3 . .
O4A C6A H6A1 111.3 . .
C5A C6A H6A2 111.3 . .
O4A C6A H6A2 111.3 . .
H6A1 C6A H6A2 109.2 . .
O4A C7A C8A 99(4) . .
O4A C7A H7A1 111.9 . .
C8A C7A H7A1 111.9 . .
O4A C7A H7A2 111.9 . .
C8A C7A H7A2 111.9 . .
H7A1 C7A H7A2 109.6 . .
O5A C8A C7A 115(2) . .
O5A C8A H8A1 108.6 . .
C7A C8A H8A1 108.6 . .
O5A C8A H8A2 108.6 . .
C7A C8A H8A2 108.6 . .
H8A1 C8A H8A2 107.5 . .
O5A C9A C10A 119(4) . .
O5A C9A H9A1 107.6 . .
C10A C9A H9A1 107.6 . .
O5A C9A H9A2 107.6 . .
C10A C9A H9A2 107.6 . .
H9A1 C9A H9A2 107.1 . .
O6A C10A C9A 103(3) . .
O6A C10A H10A 111.1 . .
C9A C10A H10A 111.1 . .
O6A C10A H10B 111.2 . .
C9A C10A H10B 111.2 . .
H10A C10A H10B 109.1 . .
O5A K1 O2A 163.1(13) . .
O5A K1 O3A 126.7(11) . .
O2A K1 O3A 62.0(11) . .
O5A K1 O1A 107.0(10) . .
O2A K1 O1A 58.9(10) . .
O3A K1 O1A 118.3(10) . .
O5A K1 O4A 63.7(11) . .
O2A K1 O4A 124.9(12) . .
O3A K1 O4A 63.5(11) . .
O1A K1 O4A 156.3(11) . .
O5A K1 O13W 83(2) . .
O2A K1 O13W 86(2) . .
O3A K1 O13W 76(2) . .
O1A K1 O13W 83.2(19) . .
O4A K1 O13W 74.1(19) . .
O5A K1 Br7 97.0(9) . .
O2A K1 Br7 89.5(9) . .
O3A K1 Br7 117.4(10) . .
O1A K1 Br7 78.7(7) . .
O4A K1 Br7 122.8(9) . .
O13W K1 Br7 161.0(18) . .
O5A K1 Br26 92.4(9) . .
O2A K1 Br26 104.5(10) . .
O3A K1 Br26 67.3(9) . .
O1A K1 Br26 143.9(8) . .
O4A K1 Br26 59.8(9) . .
O13W K1 Br26 130.3(18) . .
Br7 K1 Br26 68.7(4) . .
C54 O1B C1B 128(2) . .
C3B O2B C2B 114(3) . .
C4B O3B C5B 113(2) . .
C7B O4B C6B 116(3) . .
C9B O5B C8B 110(2) . .
C172 O6B C10B 108.0(18) . .
O1B C1B C2B 111(3) . .
O1B C1B H1B1 109.5 . .
C2B C1B H1B1 109.5 . .
O1B C1B H1B2 109.5 . .
C2B C1B H1B2 109.5 . .
H1B1 C1B H1B2 108.1 . .
O2B C2B C1B 119(3) . .
O2B C2B H2B1 107.6 . .
C1B C2B H2B1 107.6 . .
O2B C2B H2B2 107.6 . .
C1B C2B H2B2 107.6 . .
H2B1 C2B H2B2 107.1 . .
O2B C3B C4B 100(2) . .
O2B C3B H3B1 111.7 . .
C4B C3B H3B1 111.7 . .
O2B C3B H3B2 111.7 . .
C4B C3B H3B2 111.7 . .
H3B1 C3B H3B2 109.5 . .
O3B C4B C3B 123(3) . .
O3B C4B H4B1 106.6 . .
C3B C4B H4B1 106.6 . .
O3B C4B H4B2 106.6 . .
C3B C4B H4B2 106.6 . .
H4B1 C4B H4B2 106.6 . .
O3B C5B C6B 127(3) . .
O3B C5B H5B1 105.6 . .
C6B C5B H5B1 105.6 . .
O3B C5B H5B2 105.6 . .
C6B C5B H5B2 105.6 . .
H5B1 C5B H5B2 106.1 . .
O4B C6B C5B 93(2) . .
O4B C6B H6B1 113.1 . .
C5B C6B H6B1 113.1 . .
O4B C6B H6B2 113.1 . .
C5B C6B H6B2 113.1 . .
H6B1 C6B H6B2 110.5 . .
O4B C7B C8B 131(3) . .
O4B C7B H7B1 104.5 . .
C8B C7B H7B1 104.5 . .
O4B C7B H7B2 104.5 . .
C8B C7B H7B2 104.5 . .
H7B1 C7B H7B2 105.7 . .
O5B C8B C7B 116(3) . .
O5B C8B H8B1 108.4 . .
C7B C8B H8B1 108.4 . .
O5B C8B H8B2 108.4 . .
C7B C8B H8B2 108.4 . .
H8B1 C8B H8B2 107.4 . .
O5B C9B C10B 109(3) . .
O5B C9B H9B1 110.0 . .
C10B C9B H9B1 110.0 . .
O5B C9B H9B2 110.0 . .
C10B C9B H9B2 110.0 . .
H9B1 C9B H9B2 108.4 . .
O6B C10B C9B 109(3) . .
O6B C10B H10V 109.9 . .
C9B C10B H10V 109.9 . .
O6B C10B H10H 109.9 . .
C9B C10B H10H 109.9 . .
H10V C10B H10H 108.3 . .
C54 O1H C1H 116(2) . .
C3H O2H C2H 120(3) . .
C5H O3H C4H 111(2) . .
C7H O4H C6H 117(3) . .
C9H O5H C8H 107(2) . .
C172 O6H C10H 130(2) . .
O1H C1H C2H 108(2) . .
O1H C1H H1H1 110.1 . .
C2H C1H H1H1 110.1 . .
O1H C1H H1H2 110.1 . .
C2H C1H H1H2 110.1 . .
H1H1 C1H H1H2 108.5 . .
O2H C2H C1H 119(3) . .
O2H C2H H2H1 107.7 . .
C1H C2H H2H1 107.7 . .
O2H C2H H2H2 107.7 . .
C1H C2H H2H2 107.7 . .
H2H1 C2H H2H2 107.1 . .
O2H C3H C4H 100(2) . .
O2H C3H H3H1 111.8 . .
C4H C3H H3H1 111.8 . .
O2H C3H H3H2 111.8 . .
C4H C3H H3H2 111.8 . .
H3H1 C3H H3H2 109.5 . .
O3H C4H C3H 116(3) . .
O3H C4H H4H1 108.2 . .
C3H C4H H4H1 108.2 . .
O3H C4H H4H2 108.2 . .
C3H C4H H4H2 108.2 . .
H4H1 C4H H4H2 107.4 . .
O3H C5H C6H 125(3) . .
O3H C5H H5H1 106.0 . .
C6H C5H H5H1 106.0 . .
O3H C5H H5H2 106.0 . .
C6H C5H H5H2 106.0 . .
H5H1 C5H H5H2 106.3 . .
O4H C6H C5H 94(2) . .
O4H C6H H6H1 113.0 . .
C5H C6H H6H1 113.0 . .
O4H C6H H6H2 113.0 . .
C5H C6H H6H2 113.0 . .
H6H1 C6H H6H2 110.4 . .
O4H C7H C8H 132(3) . .
O4H C7H H7H1 104.4 . .
C8H C7H H7H1 104.4 . .
O4H C7H H7H2 104.4 . .
C8H C7H H7H2 104.4 . .
H7H1 C7H H7H2 105.6 . .
C7H C8H O5H 117(3) . .
C7H C8H H8H1 108.0 . .
O5H C8H H8H1 108.0 . .
C7H C8H H8H2 108.0 . .
O5H C8H H8H2 108.0 . .
H8H1 C8H H8H2 107.2 . .
O5H C9H C10H 111(3) . .
O5H C9H H9H1 109.4 . .
C10H C9H H9H1 109.4 . .
O5H C9H H9H2 109.4 . .
C10H C9H H9H2 109.4 . .
H9H1 C9H H9H2 108.0 . .
O6H C10H C9H 109(2) . .
O6H C10H H10I 109.9 . .
C9H C10H H10I 109.9 . .
O6H C10H H10J 109.9 . .
C9H C10H H10J 109.9 . .
H10I C10H H10J 108.3 . .
C104 O1C C1C 121.1(16) . .
C3C O2C C2C 114(2) . .
C5C O3C C4C 112(2) . .
C6C O4C C7C 121(2) . .
C9C O5C C8C 111(2) . .
C322 O6C C10C 122(2) . .
O1C C1C C2C 113(2) . .
O1C C1C H1C1 109.0 . .
C2C C1C H1C1 109.0 . .
O1C C1C H1C2 109.0 . .
C2C C1C H1C2 109.0 . .
H1C1 C1C H1C2 107.8 . .
O2C C2C C1C 119(2) . .
O2C C2C H2C1 107.6 . .
C1C C2C H2C1 107.6 . .
O2C C2C H2C2 107.6 . .
C1C C2C H2C2 107.6 . .
H2C1 C2C H2C2 107.0 . .
O2C C3C C4C 102.2(16) . .
O2C C3C H3C1 111.3 . .
C4C C3C H3C1 111.3 . .
O2C C3C H3C2 111.3 . .
C4C C3C H3C2 111.3 . .
H3C1 C3C H3C2 109.2 . .
C3C C4C O3C 119(2) . .
C3C C4C H4C1 107.5 . .
O3C C4C H4C1 107.5 . .
C3C C4C H4C2 107.5 . .
O3C C4C H4C2 107.5 . .
H4C1 C4C H4C2 107.0 . .
C6C C5C O3C 128(3) . .
C6C C5C H5C1 105.2 . .
O3C C5C H5C1 105.2 . .
C6C C5C H5C2 105.2 . .
O3C C5C H5C2 105.2 . .
H5C1 C5C H5C2 105.9 . .
O4C C6C C5C 93(2) . .
O4C C6C H6C1 113.1 . .
C5C C6C H6C1 113.1 . .
O4C C6C H6C2 113.1 . .
C5C C6C H6C2 113.1 . .
H6C1 C6C H6C2 110.5 . .
O4C C7C C8C 142(3) . .
O4C C7C H7C1 101.5 . .
C8C C7C H7C1 101.5 . .
O4C C7C H7C2 101.5 . .
C8C C7C H7C2 101.5 . .
H7C1 C7C H7C2 104.6 . .
O5C C8C C7C 117(2) . .
O5C C8C H8C1 108.2 . .
C7C C8C H8C1 108.2 . .
O5C C8C H8C2 108.2 . .
C7C C8C H8C2 108.2 . .
H8C1 C8C H8C2 107.3 . .
O5C C9C C10C 111(2) . .
O5C C9C H9C1 109.3 . .
C10C C9C H9C1 109.3 . .
O5C C9C H9C2 109.3 . .
C10C C9C H9C2 109.3 . .
H9C1 C9C H9C2 108.0 . .
O6C C10C C9C 111(2) . .
O6C C10C H10E 109.5 . .
C9C C10C H10E 109.5 . .
O6C C10C H10F 109.5 . .
C9C C10C H10F 109.5 . .
H10E C10C H10F 108.1 . .
C154 O1D C1D 125.0(19) . .
C3D O2D C2D 110(2) . .
C4D O3D C5D 112.1(19) . .
C7D O4D C6D 115(2) . .
C9D O5D C8D 110(2) . .
C10D O6D C82 116.4(16) . .
O1D C1D C2D 113(2) . .
O1D C1D H1D1 109.1 . .
C2D C1D H1D1 109.0 . .
O1D C1D H1D2 109.0 . .
C2D C1D H1D2 109.0 . .
H1D1 C1D H1D2 107.8 . .
O2D C2D C1D 122(3) . .
O2D C2D H2D1 106.8 . .
C1D C2D H2D1 106.8 . .
O2D C2D H2D2 106.8 . .
C1D C2D H2D2 106.8 . .
H2D1 C2D H2D2 106.6 . .
O2D C3D C4D 99(2) . .
O2D C3D H3D1 112.0 . .
C4D C3D H3D1 112.0 . .
O2D C3D H3D2 112.0 . .
C4D C3D H3D2 112.0 . .
H3D1 C3D H3D2 109.7 . .
O3D C4D C3D 118(3) . .
O3D C4D H4D1 107.8 . .
C3D C4D H4D1 107.8 . .
O3D C4D H4D2 107.8 . .
C3D C4D H4D2 107.8 . .
H4D1 C4D H4D2 107.2 . .
O3D C5D C6D 121(3) . .
O3D C5D H5D1 107.1 . .
C6D C5D H5D1 107.1 . .
O3D C5D H5D2 107.1 . .
C6D C5D H5D2 107.1 . .
H5D1 C5D H5D2 106.8 . .
O4D C6D C5D 88.7(19) . .
O4D C6D H6D1 113.9 . .
C5D C6D H6D1 113.9 . .
O4D C6D H6D2 113.9 . .
C5D C6D H6D2 113.9 . .
H6D1 C6D H6D2 111.1 . .
O4D C7D C8D 132(3) . .
O4D C7D H7D1 104.4 . .
C8D C7D H7D1 104.4 . .
O4D C7D H7D2 104.4 . .
C8D C7D H7D2 104.4 . .
H7D1 C7D H7D2 105.6 . .
C7D C8D O5D 117(2) . .
C7D C8D H8D1 108.1 . .
O5D C8D H8D1 108.1 . .
C7D C8D H8D2 108.1 . .
O5D C8D H8D2 108.1 . .
H8D1 C8D H8D2 107.3 . .
O5D C9D C10D 111(2) . .
O5D C9D H9D1 109.3 . .
C10D C9D H9D1 109.3 . .
O5D C9D H9D2 109.3 . .
C10D C9D H9D2 109.3 . .
H9D1 C9D H9D2 108.0 . .
O6D C10D C9D 112(2) . .
O6D C10D H10G 109.1 . .
C9D C10D H10G 109.1 . .
O6D C10D H10X 109.1 . .
C9D C10D H10X 109.1 . .
H10G C10D H10X 107.9 . .
C304 O1E C1E 126(3) . .
C3E O2E C2E 114(3) . .
C4E O3E C5E 109(2) . .
C7E O4E C6E 125(3) . .
C9E O5E C8E 105.5(18) . .
C132 O6E C10E 116.7(18) . .
O1E C1E C2E 113(3) . .
O1E C1E H1E1 109.0 . .
C2E C1E H1E1 109.0 . .
O1E C1E H1E2 109.0 . .
C2E C1E H1E2 109.0 . .
H1E1 C1E H1E2 107.8 . .
O2E C2E C1E 121(3) . .
O2E C2E H2E1 107.1 . .
C1E C2E H2E1 107.1 . .
O2E C2E H2E2 107.1 . .
C1E C2E H2E2 107.1 . .
H2E1 C2E H2E2 106.8 . .
O2E C3E C4E 103.1(17) . .
O2E C3E H3E1 111.1 . .
C4E C3E H3E1 111.1 . .
O2E C3E H3E2 111.1 . .
C4E C3E H3E2 111.1 . .
H3E1 C3E H3E2 109.1 . .
O3E C4E C3E 118(3) . .
O3E C4E H4E1 107.7 . .
C3E C4E H4E1 107.7 . .
O3E C4E H4E2 107.7 . .
C3E C4E H4E2 107.7 . .
H4E1 C4E H4E2 107.1 . .
O3E C5E C6E 122(3) . .
O3E C5E H5E1 106.8 . .
C6E C5E H5E1 106.8 . .
O3E C5E H5E2 106.8 . .
C6E C5E H5E2 106.8 . .
H5E1 C5E H5E2 106.7 . .
O4E C6E C5E 89(2) . .
O4E C6E H6E1 113.9 . .
C5E C6E H6E1 113.9 . .
O4E C6E H6E2 113.9 . .
C5E C6E H6E2 113.9 . .
H6E1 C6E H6E2 111.1 . .
O4E C7E C8E 129(2) . .
O4E C7E H7E1 105.0 . .
C8E C7E H7E1 105.0 . .
O4E C7E H7E2 105.0 . .
C8E C7E H7E2 105.0 . .
H7E1 C7E H7E2 105.9 . .
O5E C8E C7E 113(2) . .
O5E C8E H8E1 109.0 . .
C7E C8E H8E1 109.0 . .
O5E C8E H8E2 109.0 . .
C7E C8E H8E2 109.0 . .
H8E1 C8E H8E2 107.8 . .
O5E C9E C10E 105(2) . .
O5E C9E H9E1 110.8 . .
C10E C9E H9E1 110.8 . .
O5E C9E H9E2 110.8 . .
C10E C9E H9E2 110.8 . .
H9E1 C9E H9E2 108.8 . .
O6E C10E C9E 109(2) . .
O6E C10E H10Y 110.0 . .
C9E C10E H10Y 110.0 . .
O6E C10E H10Z 110.0 . .
C9E C10E H10Z 110.0 . .
H10Y C10E H10Z 108.4 . .
C204 O1F C1F 130(2) . .
C3F O2F C2F 115(3) . .
C4F O3F C5F 114(2) . .
C6F O4F C7F 117(3) . .
C9F O5F C8F 109(2) . .
C4 O6F C10F 128(3) . .
O1F C1F C2F 114(3) . .
O1F C1F H1F1 108.7 . .
C2F C1F H1F1 108.7 . .
O1F C1F H1F2 108.7 . .
C2F C1F H1F2 108.7 . .
H1F1 C1F H1F2 107.6 . .
O2F C2F C1F 125(3) . .
O2F C2F H2F1 106.2 . .
C1F C2F H2F1 106.2 . .
O2F C2F H2F2 106.2 . .
C1F C2F H2F2 106.2 . .
H2F1 C2F H2F2 106.4 . .
O2F C3F C4F 102(2) . .
O2F C3F H3F1 111.4 . .
C4F C3F H3F1 111.4 . .
O2F C3F H3F2 111.4 . .
C4F C3F H3F2 111.4 . .
H3F1 C3F H3F2 109.3 . .
O3F C4F C3F 122(2) . .
O3F C4F H4F1 106.7 . .
C3F C4F H4F1 106.7 . .
O3F C4F H4F2 106.7 . .
C3F C4F H4F2 106.7 . .
H4F1 C4F H4F2 106.6 . .
O3F C5F C6F 127(3) . .
O3F C5F H5F1 105.6 . .
C6F C5F H5F1 105.6 . .
O3F C5F H5F2 105.6 . .
C6F C5F H5F2 105.6 . .
H5F1 C5F H5F2 106.1 . .
O4F C6F C5F 93(2) . .
O4F C6F H6F1 113.0 . .
C5F C6F H6F1 113.0 . .
O4F C6F H6F2 113.0 . .
C5F C6F H6F2 113.0 . .
H6F1 C6F H6F2 110.4 . .
O4F C7F C8F 130(3) . .
O4F C7F H7F1 104.9 . .
C8F C7F H7F1 104.9 . .
O4F C7F H7F2 104.9 . .
C8F C7F H7F2 104.9 . .
H7F1 C7F H7F2 105.8 . .
O5F C8F C7F 116(3) . .
O5F C8F H8F1 108.3 . .
C7F C8F H8F1 108.3 . .
O5F C8F H8F2 108.3 . .
C7F C8F H8F2 108.3 . .
H8F1 C8F H8F2 107.4 . .
O5F C9F C10F 109(3) . .
O5F C9F H9F1 109.9 . .
C10F C9F H9F1 109.9 . .
O5F C9F H9F2 109.9 . .
C10F C9F H9F2 109.9 . .
H9F1 C9F H9F2 108.3 . .
O6F C10F C9F 110(3) . .
O6F C10F H10K 109.8 . .
C9F C10F H10K 109.8 . .
O6F C10F H10L 109.8 . .
C9F C10F H10L 109.8 . .
H10K C10F H10L 108.2 . .
C204 O1K C1K 117(2) . .
C2K O2K C3K 113(3) . .
C4K O3K C5K 111(2) . .
C6K O4K C7K 113(3) . .
C9K O5K C8K 109.8(19) . .
C4 O6K C10K 124.6(18) . .
O1K C1K C2K 110(3) . .
O1K C1K H1K1 109.7 . .
C2K C1K H1K1 109.7 . .
O1K C1K H1K2 109.7 . .
C2K C1K H1K2 109.7 . .
H1K1 C1K H1K2 108.2 . .
O2K C2K C1K 118(3) . .
O2K C2K H2K1 107.8 . .
C1K C2K H2K1 107.8 . .
O2K C2K H2K2 107.8 . .
C1K C2K H2K2 107.8 . .
H2K1 C2K H2K2 107.1 . .
O2K C3K C4K 102.6(16) . .
O2K C3K H3K1 111.3 . .
C4K C3K H3K1 111.3 . .
O2K C3K H3K2 111.3 . .
C4K C3K H3K2 111.3 . .
H3K1 C3K H3K2 109.2 . .
O3K C4K C3K 120(2) . .
O3K C4K H4K1 107.4 . .
C3K C4K H4K1 107.4 . .
O3K C4K H4K2 107.4 . .
C3K C4K H4K2 107.4 . .
H4K1 C4K H4K2 107.0 . .
O3K C5K C6K 120(3) . .
O3K C5K H5K1 107.2 . .
C6K C5K H5K1 107.2 . .
O3K C5K H5K2 107.2 . .
C6K C5K H5K2 107.2 . .
H5K1 C5K H5K2 106.9 . .
O4K C6K C5K 88(2) . .
O4K C6K H6K1 114.0 . .
C5K C6K H6K1 114.0 . .
O4K C6K H6K2 114.0 . .
C5K C6K H6K2 114.0 . .
H6K1 C6K H6K2 111.2 . .
O4K C7K C8K 124(3) . .
O4K C7K H7K1 106.4 . .
C8K C7K H7K1 106.4 . .
O4K C7K H7K2 106.4 . .
C8K C7K H7K2 106.4 . .
H7K1 C7K H7K2 106.4 . .
O5K C8K C7K 113(3) . .
O5K C8K H8K1 109.0 . .
C7K C8K H8K1 109.0 . .
O5K C8K H8K2 109.0 . .
C7K C8K H8K2 109.0 . .
H8K1 C8K H8K2 107.8 . .
O5K C9K C10K 107(3) . .
O5K C9K H9K1 110.3 . .
C10K C9K H9K1 110.3 . .
O5K C9K H9K2 110.4 . .
C10K C9K H9K2 110.4 . .
H9K1 C9K H9K2 108.6 . .
O6K C10K C9K 109(3) . .
O6K C10K H10M 109.9 . .
C9K C10K H10M 109.9 . .
O6K C10K H10N 109.9 . .
C9K C10K H10N 109.9 . .
H10M C10K H10N 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.153(17) .
Fe1 N8 2.189(16) .
Fe1 N7 2.264(15) .
Fe1 N1 2.278(17) .
Fe1 Br1 2.535(4) .
Fe1 Br2 2.568(4) .
Fe2 N11 2.157(16) .
Fe2 N14 2.185(17) .
Fe2 N13 2.258(17) .
Fe2 N12 2.259(17) .
Fe2 Br3 2.546(4) .
Fe2 Br4 2.598(4) .
Fe3 N17 2.172(18) .
Fe3 N5 2.185(18) .
Fe3 N18 2.19(2) .
Fe3 N6 2.24(2) .
Fe3 Br5 2.528(5) .
Fe3 Br6 2.578(5) .
Fe4 N10 1.940(15) .
Fe4 N20 1.961(15) .
Fe4 N19 1.962(17) .
Fe4 N9 1.966(15) .
Fe4 N29 1.967(15) .
Fe4 N30 2.003(16) .
Fe5 N23 1.929(17) .
Fe5 N22 1.963(18) .
Fe5 N21 1.965(16) .
Fe5 N16 1.966(16) .
Fe5 N15 1.966(16) .
Fe5 N24 1.974(15) .
Fe6 N28 1.950(16) .
Fe6 N4 1.953(17) .
Fe6 N27 1.959(18) .
Fe6 N3 1.961(16) .
Fe6 N26 1.990(17) .
Fe6 N25 1.994(15) .
N1 C7 1.288(17) .
N1 C1 1.388(16) .
N2 C12 1.302(18) .
N2 C8 1.377(18) .
N3 C13 1.323(17) .
N3 C17 1.367(18) .
N4 C18 1.347(18) .
N4 C22 1.366(19) .
N5 C23 1.335(19) .
N5 C27 1.37(2) .
N6 C28 1.26(2) .
N6 C29 1.397(19) .
C1 C6 1.3900 .
C1 C2 1.3900 .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 O6K 1.409(17) .
C4 O6F 1.414(17) .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.45(2) .
C7 H7 0.9500 .
C8 C9 1.330(19) .
C9 C10 1.35(2) .
C9 H9 0.9500 .
C10 C11 1.372(19) .
C10 H10 0.9500 .
C11 C12 1.408(19) .
C11 C14 1.47(2) .
C12 H12 0.9500 .
C13 C14 1.382(18) .
C13 H13 0.9500 .
C14 C15 1.42(2) .
C15 C16 1.36(2) .
C15 H15 0.9500 .
C16 C17 1.383(19) .
C16 H16 0.9500 .
C17 C18 1.48(2) .
C18 C19 1.39(2) .
C19 C20 1.35(2) .
C19 H19 0.9500 .
C20 C21 1.41(2) .
C20 H20 0.9500 .
C21 C22 1.38(2) .
C21 C24 1.42(2) .
C22 H22 0.9500 .
C23 C24 1.41(2) .
C23 H23 0.9500 .
C24 C25 1.41(2) .
C25 C26 1.37(2) .
C25 H25 0.9500 .
C26 C27 1.35(2) .
C26 H26 0.9500 .
C27 C28 1.41(2) .
C28 H28 0.9500 .
C29 C30 1.376(17) .
C29 C34 1.387(17) .
C30 C31 1.391(17) .
C30 H30 0.9500 .
C31 C32 1.382(18) .
C31 H31 0.9500 .
C32 C33 1.388(18) .
C32 O1A 1.410(15) .
C33 C34 1.385(17) .
C33 H33 0.9500 .
C34 H34 0.9500 .
N7 C57 1.284(17) .
N7 C51 1.404(17) .
N8 C62 1.324(17) .
N8 C58 1.375(18) .
N9 C63 1.330(16) .
N9 C67 1.356(17) .
N10 C68 1.347(18) .
N10 C72 1.378(17) .
N11 C73 1.336(17) .
N11 C77 1.370(19) .
N12 C78 1.262(19) .
N12 C79 1.402(15) .
C51 C52 1.374(16) .
C51 C56 1.387(16) .
C52 C53 1.374(16) .
C52 H52 0.9500 .
C53 C54 1.381(17) .
C53 H53 0.9500 .
C54 C55 1.362(16) .
C54 O1H 1.387(15) .
C54 O1B 1.392(16) .
C55 C56 1.392(16) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.45(2) .
C57 H57 0.9500 .
C58 C59 1.331(19) .
C59 C60 1.352(19) .
C59 H59 0.9500 .
C60 C61 1.368(19) .
C60 H60 0.9500 .
C61 C62 1.419(19) .
C61 C64 1.469(19) .
C62 H62 0.9500 .
C63 C64 1.366(18) .
C63 H63 0.9500 .
C64 C65 1.42(2) .
C65 C66 1.366(19) .
C65 H65 0.9500 .
C66 C67 1.380(19) .
C66 H66 0.9500 .
C67 C68 1.48(2) .
C68 C69 1.39(2) .
C69 C70 1.36(2) .
C69 H69 0.9500 .
C70 C71 1.40(2) .
C70 H70 0.9500 .
C71 C72 1.377(19) .
C71 C74 1.42(2) .
C72 H72 0.9500 .
C73 C74 1.40(2) .
C73 H73 0.9500 .
C74 C75 1.43(2) .
C75 C76 1.37(2) .
C75 H75 0.9500 .
C76 C77 1.36(2) .
C76 H76 0.9500 .
C77 C78 1.42(2) .
C78 H78 0.9500 .
C79 C80 1.3900 .
C79 C84 1.3900 .
C80 C81 1.3900 .
C80 H80 0.9500 .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 C83 1.3900 .
C82 O6D 1.428(19) .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 H84 0.9500 .
N13 C107 1.300(18) .
N13 C101 1.400(17) .
N14 C112 1.302(17) .
N14 C108 1.374(18) .
N15 C113 1.324(17) .
N15 C117 1.366(18) .
N16 C118 1.352(18) .
N16 C122 1.369(18) .
N17 C123 1.340(19) .
N17 C127 1.37(2) .
N18 C128 1.263(19) .
N18 C129 1.403(19) .
C101 C106 1.381(16) .
C101 C102 1.381(16) .
C102 C103 1.377(16) .
C102 H102 0.9500 .
C103 C104 1.387(17) .
C103 H103 0.9500 .
C104 C105 1.373(17) .
C104 O1C 1.391(17) .
C105 C106 1.386(16) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.44(2) .
C107 H107 0.9500 .
C108 C109 1.33(2) .
C109 C110 1.34(2) .
C109 H109 0.9500 .
C110 C111 1.361(19) .
C110 H110 0.9500 .
C111 C112 1.41(2) .
C111 C114 1.47(2) .
C112 H112 0.9500 .
C113 C114 1.384(18) .
C113 H113 0.9500 .
C114 C115 1.42(2) .
C115 C116 1.37(2) .
C115 H115 0.9500 .
C116 C117 1.37(2) .
C116 H116 0.9500 .
C117 C118 1.47(2) .
C118 C119 1.40(2) .
C119 C120 1.36(2) .
C119 H119 0.9500 .
C120 C121 1.40(2) .
C120 H120 0.9500 .
C121 C122 1.38(2) .
C121 C124 1.42(2) .
C122 H122 0.9500 .
C123 C124 1.39(2) .
C123 H123 0.9500 .
C124 C125 1.42(2) .
C125 C126 1.37(2) .
C125 H125 0.9500 .
C126 C127 1.35(2) .
C126 H126 0.9500 .
C127 C128 1.41(2) .
C128 H128 0.9500 .
C129 C130 1.371(17) .
C129 C134 1.394(17) .
C130 C131 1.395(17) .
C130 H130 0.9500 .
C131 C132 1.384(18) .
C131 H131 0.9500 .
C132 C133 1.379(18) .
C132 O6E 1.416(18) .
C133 C134 1.378(17) .
C133 H133 0.9500 .
C134 H134 0.9500 .
N23 C157 1.303(18) .
N23 C151 1.434(14) .
N24 C162 1.318(16) .
N24 C158 1.364(18) .
N25 C163 1.314(15) .
N25 C167 1.378(18) .
N26 C168 1.284(18) .
N26 C169 1.431(14) .
C151 C152 1.3900 .
C151 C156 1.3900 .
C152 C153 1.3900 .
C152 H152 0.9500 .
C153 C154 1.3900 .
C153 H153 0.9500 .
C154 C155 1.3900 .
C154 O1D 1.401(18) .
C155 C156 1.3900 .
C155 H155 0.9500 .
C156 H156 0.9500 .
C157 C158 1.456(19) .
C157 H157 0.9500 .
C158 C159 1.371(19) .
C159 C160 1.371(18) .
C159 H159 0.9500 .
C160 C161 1.373(19) .
C160 H160 0.9500 .
C161 C162 1.439(19) .
C161 C164 1.482(19) .
C162 H162 0.9500 .
C163 C164 1.396(19) .
C163 H163 0.9500 .
C164 C165 1.380(19) .
C165 C166 1.391(19) .
C165 H165 0.9500 .
C166 C167 1.372(19) .
C166 H166 0.9500 .
C167 C168 1.449(19) .
C168 H168 0.9500 .
C169 C170 1.3900 .
C169 C174 1.3900 .
C170 C171 1.3900 .
C170 H170 0.9500 .
C171 C172 1.3900 .
C171 H171 0.9500 .
C172 C173 1.3900 .
C172 O6B 1.404(15) .
C172 O6H 1.411(13) .
C173 C174 1.3900 .
C173 H173 0.9500 .
C174 H174 0.9500 .
N19 C207 1.306(17) .
N19 C201 1.430(15) .
N20 C212 1.323(17) .
N20 C208 1.367(17) .
N21 C213 1.319(17) .
N21 C217 1.395(18) .
N22 C218 1.304(17) .
N22 C219 1.436(17) .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 H203 0.9500 .
C204 C205 1.3900 .
C204 O1K 1.412(17) .
C204 O1F 1.418(16) .
C205 C206 1.3900 .
C205 H205 0.9500 .
C206 H206 0.9500 .
C207 C208 1.46(2) .
C207 H207 0.9500 .
C208 C209 1.374(19) .
C209 C210 1.364(19) .
C209 H209 0.9500 .
C210 C211 1.370(18) .
C210 H210 0.9500 .
C211 C212 1.443(18) .
C211 C214 1.477(19) .
C212 H212 0.9500 .
C213 C214 1.399(19) .
C213 H213 0.9500 .
C214 C215 1.382(19) .
C215 C216 1.399(19) .
C215 H215 0.9500 .
C216 C217 1.378(19) .
C216 H216 0.9500 .
C217 C218 1.447(19) .
C218 H218 0.9500 .
C219 C220 1.378(15) .
C219 C224 1.388(15) .
C220 C221 1.379(15) .
C220 H220 0.9500 .
C221 C222 1.394(16) .
C221 H221 0.9500 .
C222 C223 1.377(16) .
C222 O6A 1.393(14) .
C223 C224 1.384(15) .
C223 H223 0.9500 .
C224 H224 0.9500 .
N27 C307 1.299(18) .
N27 C301 1.434(17) .
N28 C312 1.334(16) .
N28 C308 1.378(18) .
N29 C313 1.329(16) .
N29 C317 1.384(17) .
N30 C318 1.272(17) .
N30 C319 1.431(13) .
C301 C302 1.379(15) .
C301 C306 1.385(15) .
C302 C303 1.386(15) .
C302 H302 0.9500 .
C303 C304 1.375(16) .
C303 H303 0.9500 .
C304 C305 1.379(16) .
C304 O1E 1.41(2) .
C305 C306 1.371(15) .
C305 H305 0.9500 .
C306 H306 0.9500 .
C307 C308 1.466(19) .
C307 H307 0.9500 .
C308 C309 1.368(19) .
C309 C310 1.373(18) .
C309 H309 0.9500 .
C310 C311 1.385(18) .
C310 H310 0.9500 .
C311 C312 1.439(18) .
C311 C314 1.481(18) .
C312 H312 0.9500 .
C313 C314 1.393(18) .
C313 H313 0.9500 .
C314 C315 1.383(18) .
C315 C316 1.388(18) .
C315 H315 0.9500 .
C316 C317 1.380(18) .
C316 H316 0.9500 .
C317 C318 1.444(18) .
C318 H318 0.9500 .
C319 C320 1.3900 .
C319 C324 1.3900 .
C320 C321 1.3900 .
C320 H320 0.9500 .
C321 C322 1.3900 .
C321 H321 0.9500 .
C322 C323 1.3900 .
C322 O6C 1.396(17) .
C323 C324 1.3900 .
C323 H323 0.9500 .
C324 H324 0.9500 .
O1A C1A 1.46(3) .
O1A K1 2.96(3) .
O2A C3A 1.49(3) .
O2A C2A 1.54(3) .
O2A K1 2.67(4) .
O3A C4A 1.39(3) .
O3A C5A 1.41(3) .
O3A K1 2.82(4) .
O4A C7A 1.52(3) .
O4A C6A 1.60(4) .
O4A K1 2.97(4) .
O5A C9A 1.49(3) .
O5A C8A 1.52(3) .
O5A K1 2.49(4) .
O6A C10A 1.38(3) .
C1A C2A 1.48(4) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A C4A 1.47(4) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C5A C6A 1.49(4) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A C8A 1.55(3) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A C10A 1.57(3) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
K1 O13W 3.16(10) .
K1 Br7 3.197(14) .
K1 Br26 3.373(19) .
O1B C1B 1.449(19) .
O2B C3B 1.428(19) .
O2B C2B 1.437(19) .
O3B C4B 1.474(19) .
O3B C5B 1.492(19) .
O4B C7B 1.462(19) .
O4B C6B 1.46(2) .
O5B C9B 1.419(19) .
O5B C8B 1.506(19) .
O6B C10B 1.427(19) .
C1B C2B 1.497(18) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C3B C4B 1.49(2) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B C6B 1.497(19) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B C8B 1.514(16) .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B C10B 1.518(19) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B H10V 0.9900 .
C10B H10H 0.9900 .
O1H C1H 1.449(18) .
O2H C3H 1.410(19) .
O2H C2H 1.431(18) .
O3H C5H 1.485(19) .
O3H C4H 1.491(19) .
O4H C7H 1.455(18) .
O4H C6H 1.464(19) .
O5H C9H 1.423(19) .
O5H C8H 1.525(19) .
O6H C10H 1.429(19) .
C1H C2H 1.505(18) .
C1H H1H1 0.9900 .
C1H H1H2 0.9900 .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
C3H C4H 1.503(19) .
C3H H3H1 0.9900 .
C3H H3H2 0.9900 .
C4H H4H1 0.9900 .
C4H H4H2 0.9900 .
C5H C6H 1.502(19) .
C5H H5H1 0.9900 .
C5H H5H2 0.9900 .
C6H H6H1 0.9900 .
C6H H6H2 0.9900 .
C7H C8H 1.518(18) .
C7H H7H1 0.9900 .
C7H H7H2 0.9900 .
C8H H8H1 0.9900 .
C8H H8H2 0.9900 .
C9H C10H 1.521(19) .
C9H H9H1 0.9900 .
C9H H9H2 0.9900 .
C10H H10I 0.9900 .
C10H H10J 0.9900 .
O1C C1C 1.447(17) .
O2C C3C 1.436(18) .
O2C C2C 1.440(18) .
O3C C5C 1.489(18) .
O3C C4C 1.503(18) .
O4C C6C 1.458(19) .
O4C C7C 1.459(18) .
O5C C9C 1.421(18) .
O5C C8C 1.521(18) .
O6C C10C 1.419(18) .
C1C C2C 1.498(17) .
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
C3C C4C 1.499(19) .
C3C H3C1 0.9900 .
C3C H3C2 0.9900 .
C4C H4C1 0.9900 .
C4C H4C2 0.9900 .
C5C C6C 1.485(19) .
C5C H5C1 0.9900 .
C5C H5C2 0.9900 .
C6C H6C1 0.9900 .
C6C H6C2 0.9900 .
C7C C8C 1.535(14) .
C7C H7C1 0.9900 .
C7C H7C2 0.9900 .
C8C H8C1 0.9900 .
C8C H8C2 0.9900 .
C9C C10C 1.514(18) .
C9C H9C1 0.9900 .
C9C H9C2 0.9900 .
C10C H10E 0.9900 .
C10C H10F 0.9900 .
O1D C1D 1.436(18) .
O2D C3D 1.424(19) .
O2D C2D 1.437(18) .
O3D C4D 1.486(19) .
O3D C5D 1.503(18) .
O4D C7D 1.465(18) .
O4D C6D 1.470(19) .
O5D C9D 1.416(18) .
O5D C8D 1.510(19) .
O6D C10D 1.425(18) .
C1D C2D 1.499(17) .
C1D H1D1 0.9900 .
C1D H1D2 0.9900 .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
C3D C4D 1.490(19) .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C4D H4D1 0.9900 .
C4D H4D2 0.9900 .
C5D C6D 1.51(2) .
C5D H5D1 0.9900 .
C5D H5D2 0.9900 .
C6D H6D1 0.9900 .
C6D H6D2 0.9900 .
C7D C8D 1.506(18) .
C7D H7D1 0.9900 .
C7D H7D2 0.9900 .
C8D H8D1 0.9900 .
C8D H8D2 0.9900 .
C9D C10D 1.520(18) .
C9D H9D1 0.9900 .
C9D H9D2 0.9900 .
C10D H10G 0.9900 .
C10D H10X 0.9900 .
O1E C1E 1.450(18) .
O2E C3E 1.423(19) .
O2E C2E 1.436(19) .
O3E C4E 1.489(19) .
O3E C5E 1.498(19) .
O4E C7E 1.442(18) .
O4E C6E 1.456(19) .
O5E C9E 1.428(18) .
O5E C8E 1.519(19) .
O6E C10E 1.425(18) .
C1E C2E 1.493(18) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9900 .
C2E H2E2 0.9900 .
C3E C4E 1.496(19) .
C3E H3E1 0.9900 .
C3E H3E2 0.9900 .
C4E H4E1 0.9900 .
C4E H4E2 0.9900 .
C5E C6E 1.51(2) .
C5E H5E1 0.9900 .
C5E H5E2 0.9900 .
C6E H6E1 0.9900 .
C6E H6E2 0.9900 .
C7E C8E 1.521(17) .
C7E H7E1 0.9900 .
C7E H7E2 0.9900 .
C8E H8E1 0.9900 .
C8E H8E2 0.9900 .
C9E C10E 1.520(18) .
C9E H9E1 0.9900 .
C9E H9E2 0.9900 .
C10E H10Y 0.9900 .
C10E H10Z 0.9900 .
O1F C1F 1.452(19) .
O2F C3F 1.429(19) .
O2F C2F 1.438(19) .
O3F C4F 1.480(19) .
O3F C5F 1.488(19) .
O4F C6F 1.46(2) .
O4F C7F 1.460(19) .
O5F C9F 1.423(19) .
O5F C8F 1.503(19) .
O6F C10F 1.426(19) .
C1F C2F 1.492(14) .
C1F H1F1 0.9900 .
C1F H1F2 0.9900 .
C2F H2F1 0.9900 .
C2F H2F2 0.9900 .
C3F C4F 1.489(19) .
C3F H3F1 0.9900 .
C3F H3F2 0.9900 .
C4F H4F1 0.9900 .
C4F H4F2 0.9900 .
C5F C6F 1.50(2) .
C5F H5F1 0.9900 .
C5F H5F2 0.9900 .
C6F H6F1 0.9900 .
C6F H6F2 0.9900 .
C7F C8F 1.514(18) .
C7F H7F1 0.9900 .
C7F H7F2 0.9900 .
C8F H8F1 0.9900 .
C8F H8F2 0.9900 .
C9F C10F 1.52(2) .
C9F H9F1 0.9900 .
C9F H9F2 0.9900 .
C10F H10K 0.9900 .
C10F H10L 0.9900 .
O1K C1K 1.441(18) .
O2K C2K 1.431(19) .
O2K C3K 1.433(19) .
O3K C4K 1.489(19) .
O3K C5K 1.491(19) .
O4K C6K 1.47(2) .
O4K C7K 1.472(19) .
O5K C9K 1.421(19) .
O5K C8K 1.511(19) .
O6K C10K 1.428(19) .
C1K C2K 1.502(19) .
C1K H1K1 0.9900 .
C1K H1K2 0.9900 .
C2K H2K1 0.9900 .
C2K H2K2 0.9900 .
C3K C4K 1.491(19) .
C3K H3K1 0.9900 .
C3K H3K2 0.9900 .
C4K H4K1 0.9900 .
C4K H4K2 0.9900 .
C5K C6K 1.51(2) .
C5K H5K1 0.9900 .
C5K H5K2 0.9900 .
C6K H6K1 0.9900 .
C6K H6K2 0.9900 .
C7K C8K 1.531(18) .
C7K H7K1 0.9900 .
C7K H7K2 0.9900 .
C8K H8K1 0.9900 .
C8K H8K2 0.9900 .
C9K C10K 1.521(19) .
C9K H9K1 0.9900 .
C9K H9K2 0.9900 .
C10K H10M 0.9900 .
C10K H10N 0.9900 .
Br16 Br17 1.30(3) 5_677
Br17 Br16 1.30(3) 5_677
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.293 0.250 1638 510 ' '
2 0.000 0.707 0.750 1638 508 ' '
3 0.036 0.115 0.103 15 7 ' '
4 0.036 0.885 0.603 15 8 ' '
5 0.088 0.587 0.050 40 10 ' '
6 0.088 0.413 0.550 40 11 ' '
7 0.106 0.728 0.212 54 23 ' '
8 0.106 0.272 0.712 54 23 ' '
9 0.500 0.207 0.750 1638 508 ' '
10 0.500 0.793 1.250 1638 510 ' '
11 0.394 0.228 0.288 54 20 ' '
12 0.394 0.772 0.788 54 21 ' '
13 0.412 0.087 0.450 40 7 ' '
14 0.412 0.913 0.950 40 8 ' '
15 0.464 0.615 0.397 15 4 ' '
16 0.464 0.385 0.897 15 4 ' '
17 0.536 0.615 0.103 15 7 ' '
18 0.536 0.385 0.603 15 8 ' '
19 0.588 0.087 0.050 40 10 ' '
20 0.588 0.913 0.550 40 11 ' '
21 0.606 0.228 0.212 54 23 ' '
22 0.606 0.772 0.712 54 23 ' '
23 0.894 0.728 0.288 54 20 ' '
24 0.894 0.272 0.788 54 21 ' '
25 0.912 0.587 0.450 40 7 ' '
26 0.912 0.413 0.950 40 8 ' '
27 0.964 0.115 0.397 15 4 ' '
28 0.964 0.885 0.897 15 4 ' '
