#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:34:11 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/43/1544385.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_1544385
loop_
_publ_author_name
'Lee, Shoukou'
'Hoshino, Manabu'
'Fujita, Makoto'
'Urban, Sylvia'
_publ_section_title
;
 Cycloelatanene A and B: absolute configuration determination and
 structural revision by the crystalline sponge method
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1547
_journal_paper_doi               10.1039/C6SC04288K
_journal_volume                  8
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_sum
'C114.7 H129.68 Br0.47 Cl3.14 I12 N24 O0.93 Zn6'
_chemical_formula_weight         3922.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-24 deposited with the CCDC.
2016-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.739(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.1845(11)
_cell_length_b                   14.8561(2)
_cell_length_c                   31.0855(8)
_cell_measurement_reflns_used    19686
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5010
_cell_measurement_theta_min      4.1760
_cell_volume                     15908.7(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'shelxe (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3040
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            81265
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.241
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.267
_exptl_absorpt_correction_T_max  0.417
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_F_000             7516
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 8195 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.264(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2186
_refine_ls_number_reflns         32528
_refine_ls_number_restraints     1390
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1042P)²+8.9141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1894
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                22204
_reflns_number_total             32528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc04288k2.cif
_cod_data_source_block           exp_231_c
_cod_depositor_comments
'Adding full bibliography for 1544385--1544386.cif.'
_cod_original_formula_sum
'C114.70 H129.68 Br0.47 Cl3.14 I12 N24 O0.93 Zn6'
_cod_database_code               1544385
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.6260(3) 0.4029(7) 0.3114(4) 0.107(4) Uani 0.64(3) 1 d . . P A 1
I21A I 0.6479(3) 0.4158(10) 0.2390(3) 0.155(4) Uani 0.64(3) 1 d . . P A 1
I22A I 0.6039(3) 0.2631(4) 0.3523(3) 0.128(2) Uani 0.64(3) 1 d . . P A 1
Zn1B Zn 0.6270(5) 0.3978(14) 0.3149(6) 0.082(5) Uani 0.36(3) 1 d . . P A 2
I21B I 0.6483(4) 0.3860(14) 0.2434(5) 0.122(4) Uani 0.36(3) 1 d . . P A 2
I22B I 0.6163(5) 0.2522(6) 0.3400(8) 0.158(5) Uani 0.36(3) 1 d . . P A 2
Zn2A Zn 0.3334(8) 0.6351(18) 0.4803(8) 0.068(5) Uani 0.30(2) 1 d . . P B 1
I23A I 0.2710(3) 0.7378(5) 0.4604(2) 0.066(2) Uani 0.30(2) 1 d . . P B 1
I24A I 0.3659(10) 0.6741(12) 0.5422(8) 0.206(8) Uani 0.30(2) 1 d . . P B 1
Zn2B Zn 0.3263(4) 0.6400(9) 0.4762(4) 0.092(3) Uani 0.70(2) 1 d . . P B 2
I23B I 0.2644(3) 0.7225(4) 0.4481(4) 0.128(2) Uani 0.70(2) 1 d . . P B 2
I24B I 0.37644(14) 0.6572(3) 0.55327(13) 0.0991(13) Uani 0.70(2) 1 d . . P B 2
Zn3A Zn 0.4169(6) -0.1238(12) 0.6582(6) 0.099(6) Uani 0.44(3) 1 d . . P C 1
I25A I 0.4743(4) -0.1582(11) 0.6246(4) 0.109(3) Uani 0.44(3) 1 d . . P C 1
I26A I 0.3871(2) -0.2478(5) 0.6946(3) 0.082(2) Uani 0.44(3) 1 d . . P C 1
Zn3B Zn 0.4203(3) -0.1278(9) 0.6561(4) 0.067(3) Uani 0.56(3) 1 d . . P C 2
I25B I 0.4788(3) -0.1450(7) 0.6206(2) 0.0960(16) Uani 0.56(3) 1 d . . P C 2
I26B I 0.3809(4) -0.2379(6) 0.6933(3) 0.133(3) Uani 0.56(3) 1 d . . P C 2
Zn4A Zn 0.3273(4) 0.3573(5) 0.9749(3) 0.115(3) Uani 0.663(17) 1 d . . P D 1
I27A I 0.27042(16) 0.2608(3) 0.95749(13) 0.0889(12) Uani 0.663(17) 1 d . . P D
1
I28A I 0.3712(3) 0.3320(4) 1.0506(2) 0.1185(16) Uani 0.663(17) 1 d . . P D 1
Zn4B Zn 0.3302(4) 0.3543(9) 0.9811(3) 0.057(3) Uani 0.337(17) 1 d . . P D 2
I27B I 0.2591(6) 0.2725(8) 0.9439(8) 0.178(6) Uani 0.337(17) 1 d . . P D 2
I28B I 0.3809(3) 0.3382(7) 1.0532(3) 0.091(3) Uani 0.337(17) 1 d . . P D 2
Zn5A Zn 0.4161(4) 1.1141(7) 1.1577(4) 0.084(3) Uani 0.68(2) 1 d . . P E 1
I29A I 0.47582(12) 1.1490(3) 1.12021(17) 0.0897(13) Uani 0.68(2) 1 d . . P E 1
I30A I 0.38422(17) 1.2392(4) 1.1931(3) 0.0980(13) Uani 0.68(2) 1 d . . P E 1
Zn5B Zn 0.4208(6) 1.1320(11) 1.1561(8) 0.062(3) Uani 0.32(2) 1 d . . P E 2
I29B I 0.4763(4) 1.1441(9) 1.1286(5) 0.199(9) Uani 0.32(2) 1 d . . P E 2
I30B I 0.3740(8) 1.2223(12) 1.1942(6) 0.151(6) Uani 0.32(2) 1 d . . P E 2
Zn6A Zn 0.1258(5) 1.0862(12) 0.8079(6) 0.098(5) Uani 0.53(3) 1 d . . P F 1
I31A I 0.1439(3) 1.1004(8) 0.7428(3) 0.122(2) Uani 0.53(3) 1 d . . P F 1
I32A I 0.1050(3) 1.2382(6) 0.8564(3) 0.1195(18) Uani 0.53(3) 1 d . . P F 1
Zn6B Zn 0.1247(3) 1.1004(10) 0.8172(5) 0.064(2) Uani 0.47(3) 1 d . . P F 2
I31B I 0.1506(5) 1.0781(16) 0.7372(5) 0.152(5) Uani 0.47(3) 1 d . . P F 2
I32B I 0.1107(5) 1.2314(5) 0.8417(7) 0.141(5) Uani 0.47(3) 1 d . . P F 2
N51 N 0.5800(5) 0.4869(11) 0.3088(5) 0.085(4) Uani 1 1 d . . . . .
N52 N 0.4310(5) 1.0116(9) 0.2015(4) 0.079(4) Uani 1 1 d . . . . .
N53 N 0.3608(5) 0.6555(10) 0.4289(5) 0.080(4) Uani 1 1 d . . . . .
N54 N 0.4764(4) 0.7258(9) 0.2781(4) 0.067(3) Uani 1 1 d . . . . .
N55 N 0.4247(4) 0.7724(10) 0.3111(5) 0.076(4) Uani 1 1 d . . . . .
N56 N 0.4615(4) 0.6430(10) 0.3374(5) 0.074(4) Uani 1 1 d . . . . .
N57 N 0.3151(5) 0.5023(9) 0.4737(5) 0.075(4) Uani 1 1 d . . . . .
N58 N 0.1673(4) -0.0367(8) 0.3585(5) 0.075(4) Uani 1 1 d . . . . .
N59 N 0.3801(4) -0.0597(9) 0.6082(4) 0.079(4) Uani 1 1 d . . . . .
N60 N 0.2652(4) 0.1849(8) 0.4413(4) 0.065(3) Uani 1 1 d . . . . .
N61 N 0.2786(3) 0.0456(7) 0.4788(4) 0.059(3) Uani 1 1 d . . . . .
N62 N 0.3179(4) 0.1724(8) 0.5014(4) 0.066(3) Uani 1 1 d . . . . .
N63 N 0.4323(4) -0.0217(10) 0.7013(5) 0.078(4) Uani 1 1 d . . . . .
N64 N 0.5790(4) 0.5071(10) 0.8093(5) 0.079(4) Uani 1 1 d . . . . .
N65 N 0.3603(6) 0.3403(11) 0.9307(6) 0.094(5) Uani 1 1 d . . . . .
N66 N 0.4762(4) 0.2711(9) 0.7775(4) 0.065(3) Uani 1 1 d . . . . .
N67 N 0.4609(4) 0.3550(10) 0.8364(5) 0.074(4) Uani 1 1 d . . . . .
N68 N 0.4251(4) 0.2233(9) 0.8111(4) 0.064(3) Uani 1 1 d . . . . .
N69 N 0.3164(5) 0.4927(8) 0.9727(6) 0.083(4) Uani 1 1 d . . . . .
N70 N 0.3776(5) 1.0525(8) 1.1095(5) 0.080(4) Uani 1 1 d . . . . .
N71 N 0.1684(4) 1.0276(10) 0.8577(4) 0.076(4) Uani 1 1 d . . . . .
N72 N 0.3184(4) 0.8201(7) 1.0012(4) 0.067(3) Uani 1 1 d . . . . .
N73 N 0.2795(4) 0.9495(8) 0.9783(4) 0.071(4) Uani 1 1 d . . . . .
N74 N 0.2648(4) 0.8103(8) 0.9404(4) 0.066(3) Uani 1 1 d . . . . .
C101 C 0.5637(8) 0.4964(18) 0.3429(8) 0.141(11) Uani 1 1 d . . . . .
H101 H 0.5723 0.4584 0.3667 0.169 Uiso 1 1 calc R U . . .
C102 C 0.5349(6) 0.5579(16) 0.3467(6) 0.100(6) Uani 1 1 d . . . . .
H102 H 0.5284 0.5716 0.3735 0.120 Uiso 1 1 calc R U . . .
C103 C 0.5159(5) 0.5986(12) 0.3066(6) 0.075(4) Uani 1 1 d . . . . .
C104 C 0.5322(5) 0.5866(13) 0.2700(5) 0.076(4) Uani 1 1 d . . . . .
H104 H 0.5224 0.6164 0.2438 0.091 Uiso 1 1 calc R U . . .
C105 C 0.5631(5) 0.5294(12) 0.2739(5) 0.074(4) Uani 1 1 d . . . . .
H105 H 0.5730 0.5201 0.2487 0.089 Uiso 1 1 calc R U . . .
C106 C 0.4607(6) 0.9608(13) 0.2028(5) 0.083(5) Uani 1 1 d . . . . .
H106 H 0.4777 0.9738 0.1843 0.100 Uiso 1 1 calc R U . . .
C107 C 0.4682(5) 0.8874(11) 0.2306(5) 0.075(5) Uani 1 1 d . . . . .
H107 H 0.4914 0.8560 0.2331 0.091 Uiso 1 1 calc R U . . .
C108 C 0.4422(5) 0.8617(10) 0.2536(5) 0.068(4) Uani 1 1 d . . . . .
C109 C 0.4113(7) 0.9211(16) 0.2516(7) 0.107(7) Uani 1 1 d . . . . .
H109 H 0.3931 0.9099 0.2689 0.129 Uiso 1 1 calc R U . . .
C110 C 0.4069(7) 0.9934(14) 0.2258(8) 0.103(7) Uani 1 1 d . . . . .
H110 H 0.3858 1.0314 0.2255 0.124 Uiso 1 1 calc R U . . .
C111 C 0.3930(8) 0.607(2) 0.4274(9) 0.140(12) Uani 1 1 d . . . . .
H111 H 0.3977 0.5569 0.4454 0.168 Uiso 1 1 calc R U . . .
C112 C 0.4174(8) 0.624(2) 0.4036(8) 0.139(11) Uani 1 1 d . . . . .
H112 H 0.4416 0.5964 0.4089 0.166 Uiso 1 1 calc R U . . .
C113 C 0.4076(6) 0.6846(11) 0.3698(5) 0.076(5) Uani 1 1 d . . . . .
C114 C 0.3749(6) 0.7341(14) 0.3661(8) 0.109(7) Uani 1 1 d . . . . .
H114 H 0.3668 0.7755 0.3437 0.131 Uiso 1 1 calc R U . . .
C115 C 0.3538(6) 0.7163(17) 0.4006(7) 0.104(7) Uani 1 1 d . . . . .
H115 H 0.3329 0.7539 0.4018 0.125 Uiso 1 1 calc R U . . .
C116 C 0.4816(5) 0.6583(11) 0.3071(5) 0.069(4) Uani 1 1 d . . . . .
C117 C 0.4477(5) 0.7824(11) 0.2828(5) 0.067(4) Uani 1 1 d . . . . .
C118 C 0.4316(5) 0.7018(11) 0.3374(5) 0.067(4) Uani 1 1 d . . . . .
C119 C 0.3409(6) 0.4447(14) 0.4957(8) 0.098(6) Uani 1 1 d . . . . .
H119 H 0.3640 0.4679 0.5118 0.117 Uiso 1 1 calc R U . . .
C120 C 0.3357(6) 0.3545(13) 0.4962(7) 0.094(6) Uani 1 1 d . . . . .
H120 H 0.3539 0.3171 0.5134 0.112 Uiso 1 1 calc R U . . .
C121 C 0.3015(5) 0.3192(10) 0.4694(5) 0.068(4) Uani 1 1 d . . . . .
C122 C 0.2774(6) 0.3759(11) 0.4455(6) 0.082(5) Uani 1 1 d . . . . .
H122 H 0.2548 0.3552 0.4272 0.098 Uiso 1 1 calc R U . . .
C123 C 0.2863(6) 0.4683(12) 0.4480(6) 0.084(5) Uani 1 1 d . . . . .
H123 H 0.2697 0.5071 0.4295 0.101 Uiso 1 1 calc R U . . .
C124 C 0.1735(6) 0.0484(13) 0.3541(6) 0.088(5) Uani 1 1 d . . . . .
H124 H 0.1575 0.0796 0.3315 0.106 Uiso 1 1 calc R U . . .
C125 C 0.2045(5) 0.0976(11) 0.3832(6) 0.088(6) Uani 1 1 d . . . . .
H125 H 0.2087 0.1585 0.3791 0.105 Uiso 1 1 calc R U . . .
C126 C 0.2265(5) 0.0512(9) 0.4159(5) 0.067(4) Uani 1 1 d . . . . .
C127 C 0.2190(5) -0.0387(10) 0.4226(5) 0.082(5) Uani 1 1 d . . . . .
H127 H 0.2342 -0.0706 0.4455 0.098 Uiso 1 1 calc R U . . .
C128 C 0.1879(5) -0.0807(11) 0.3938(5) 0.077(4) Uani 1 1 d . . . . .
H128 H 0.1815 -0.1398 0.3991 0.093 Uiso 1 1 calc R U . . .
C129 C 0.3518(5) -0.0995(11) 0.5828(5) 0.075(4) Uani 1 1 d . . . . .
H129 H 0.3477 -0.1602 0.5874 0.090 Uiso 1 1 calc R U . . .
C130 C 0.3268(5) -0.0557(10) 0.5482(4) 0.070(4) Uani 1 1 d . . . . .
H130 H 0.3066 -0.0866 0.5302 0.084 Uiso 1 1 calc R U . . .
C131 C 0.3330(5) 0.0346(9) 0.5417(5) 0.071(4) Uani 1 1 d . . . . .
C132 C 0.3641(7) 0.0743(12) 0.5676(7) 0.114(8) Uani 1 1 d . . . . .
H132 H 0.3713 0.1329 0.5623 0.137 Uiso 1 1 calc R U . . .
C133 C 0.3844(8) 0.0259(13) 0.6017(8) 0.141(12) Uani 1 1 d . . . . .
H133 H 0.4029 0.0565 0.6221 0.169 Uiso 1 1 calc R U . . .
C134 C 0.2951(4) 0.2190(9) 0.4714(4) 0.056(3) Uani 1 1 d . . . . .
C135 C 0.2598(4) 0.0960(9) 0.4477(5) 0.064(4) Uani 1 1 d . . . . .
C136 C 0.3082(5) 0.0869(8) 0.5058(5) 0.063(4) Uani 1 1 d . . . . .
C137 C 0.4043(7) 0.0053(16) 0.7251(7) 0.107(7) Uani 1 1 d . . . . .
H137 H 0.3816 -0.0281 0.7222 0.129 Uiso 1 1 calc R U . . .
C138 C 0.4090(6) 0.0810(14) 0.7535(7) 0.093(6) Uani 1 1 d . . . . .
H138 H 0.3908 0.0963 0.7701 0.111 Uiso 1 1 calc R U . . .
C139 C 0.4424(5) 0.1307(11) 0.7548(5) 0.070(4) Uani 1 1 d . . . . .
C140 C 0.4702(5) 0.1091(12) 0.7285(5) 0.074(4) Uani 1 1 d . . . . .
H140 H 0.4914 0.1462 0.7279 0.089 Uiso 1 1 calc R U . . .
C141 C 0.4641(4) 0.0314(10) 0.7041(5) 0.068(4) Uani 1 1 d . . . . .
H141 H 0.4830 0.0142 0.6886 0.081 Uiso 1 1 calc R U . . .
C142 C 0.5642(6) 0.4610(13) 0.7712(6) 0.086(5) Uani 1 1 d . . . . .
H142 H 0.5751 0.4659 0.7464 0.103 Uiso 1 1 calc R U . . .
C143 C 0.5314(5) 0.4055(12) 0.7717(6) 0.076(4) Uani 1 1 d . . . . .
H143 H 0.5205 0.3738 0.7464 0.091 Uiso 1 1 calc R U . . .
C144 C 0.5155(4) 0.3970(11) 0.8071(5) 0.069(4) Uani 1 1 d . . . . .
C145 C 0.5316(7) 0.4431(18) 0.8444(6) 0.119(9) Uani 1 1 d . . . . .
H145 H 0.5197 0.4428 0.8685 0.142 Uiso 1 1 calc R U . . .
C146 C 0.5649(5) 0.4891(16) 0.8456(6) 0.097(6) Uani 1 1 d . . . . .
H146 H 0.5787 0.5093 0.8726 0.116 Uiso 1 1 calc R U . . .
C147 C 0.3481(7) 0.2831(14) 0.8945(7) 0.094(5) Uani 1 1 d . . . . .
H147 H 0.3240 0.2551 0.8901 0.113 Uiso 1 1 calc R U . . .
C148 C 0.3717(6) 0.2699(15) 0.8668(6) 0.093(6) Uani 1 1 d . . . . .
H148 H 0.3637 0.2281 0.8446 0.112 Uiso 1 1 calc R U . . .
C149 C 0.4068(5) 0.3118(12) 0.8676(6) 0.079(5) Uani 1 1 d . . . . .
C150 C 0.4139(8) 0.3786(15) 0.8987(10) 0.137(11) Uani 1 1 d . . . . .
H150 H 0.4342 0.4187 0.8988 0.165 Uiso 1 1 calc R U . . .
C151 C 0.3897(9) 0.3874(18) 0.9320(8) 0.127(9) Uani 1 1 d . . . . .
H151 H 0.3966 0.4293 0.9544 0.153 Uiso 1 1 calc R U . . .
C152 C 0.4482(5) 0.2147(10) 0.7824(4) 0.066(4) Uani 1 1 d . . . . .
C153 C 0.4829(4) 0.3385(10) 0.8069(5) 0.064(4) Uani 1 1 d . . . . .
C154 C 0.4329(5) 0.2979(12) 0.8367(6) 0.075(4) Uani 1 1 d . . . . .
C155 C 0.3405(6) 0.5492(10) 0.9978(7) 0.099(7) Uani 1 1 d . . . . .
H155 H 0.3624 0.5269 1.0167 0.119 Uiso 1 1 calc R U . . .
C156 C 0.3332(7) 0.6431(11) 0.9963(7) 0.100(7) Uani 1 1 d . . . . .
H156 H 0.3503 0.6814 1.0144 0.120 Uiso 1 1 calc R U . . .
C157 C 0.3024(5) 0.6773(9) 0.9696(6) 0.071(4) Uani 1 1 d . . . . .
C158 C 0.2761(6) 0.6175(11) 0.9437(7) 0.082(5) Uani 1 1 d . . . . .
H158 H 0.2542 0.6389 0.9243 0.098 Uiso 1 1 calc R U . . .
C159 C 0.2838(6) 0.5245(12) 0.9480(7) 0.088(6) Uani 1 1 d . . . . .
H159 H 0.2655 0.4841 0.9332 0.106 Uiso 1 1 calc R U . . .
C160 C 0.3854(8) 0.9667(13) 1.1027(8) 0.137(12) Uani 1 1 d . . . . .
H160 H 0.4073 0.9399 1.1196 0.165 Uiso 1 1 calc R U . . .
C161 C 0.3610(8) 0.9164(14) 1.0705(8) 0.145(13) Uani 1 1 d . . . . .
H161 H 0.3636 0.8542 1.0698 0.174 Uiso 1 1 calc R U . . .
C162 C 0.3328(4) 0.9598(9) 1.0394(5) 0.065(4) Uani 1 1 d . . . . .
C163 C 0.3260(5) 1.0481(11) 1.0474(6) 0.082(5) Uani 1 1 d . . . . .
H163 H 0.3060 1.0783 1.0288 0.098 Uiso 1 1 calc R U . . .
C164 C 0.3482(5) 1.0935(9) 1.0825(5) 0.073(4) Uani 1 1 d . . . . .
H164 H 0.3426 1.1534 1.0875 0.088 Uiso 1 1 calc R U . . .
C165 C 0.1771(5) 0.9405(10) 0.8522(6) 0.089(6) Uani 1 1 d . . . . .
H165 H 0.1636 0.9102 0.8276 0.106 Uiso 1 1 calc R U . . .
C166 C 0.2036(5) 0.8969(11) 0.8795(5) 0.078(5) Uani 1 1 d . . . . .
H166 H 0.2069 0.8356 0.8754 0.094 Uiso 1 1 calc R U . . .
C167 C 0.2275(5) 0.9414(10) 0.9157(5) 0.066(4) Uani 1 1 d . . . . .
C168 C 0.2191(5) 1.0322(11) 0.9192(6) 0.085(5) Uani 1 1 d . . . . .
H168 H 0.2326 1.0655 0.9428 0.102 Uiso 1 1 calc R U . . .
C169 C 0.1921(5) 1.0716(11) 0.8894(7) 0.092(6) Uani 1 1 d . . . . .
H169 H 0.1895 1.1338 0.8908 0.111 Uiso 1 1 calc R U . . .
C170 C 0.2940(6) 0.7755(10) 0.9680(6) 0.076(5) Uani 1 1 d . . . . .
C171 C 0.3090(5) 0.9069(10) 1.0028(5) 0.066(4) Uani 1 1 d . . . . .
C172 C 0.2580(4) 0.8970(9) 0.9457(5) 0.059(3) Uani 1 1 d . . . . .
O201 O 0.1812(12) 0.491(3) 0.2567(14) 0.172(13) Uani 0.465(5) 1 d D U P G 3
C202 C 0.1771(17) 0.425(3) 0.2219(14) 0.157(15) Uani 0.465(5) 1 d D U P G 3
H202 H 0.1508 0.4008 0.2134 0.188 Uiso 0.465(5) 1 calc R U P G 3
C203 C 0.1918(14) 0.468(4) 0.1840(16) 0.184(18) Uani 0.465(5) 1 d D U P G 3
C204 C 0.2243(19) 0.536(5) 0.194(2) 0.20(2) Uani 0.465(5) 1 d D U P G 3
H20A H 0.2171 0.5893 0.2079 0.243 Uiso 0.465(5) 1 calc R U P G 3
H20B H 0.2341 0.5518 0.1678 0.243 Uiso 0.465(5) 1 calc R U P G 3
C205 C 0.2522(17) 0.475(4) 0.225(2) 0.182(19) Uani 0.465(5) 1 d D U P G 3
H20C H 0.2735 0.5139 0.2389 0.218 Uiso 0.465(5) 1 calc R U P G 3
H20D H 0.2629 0.4336 0.2068 0.218 Uiso 0.465(5) 1 calc R U P G 3
C206 C 0.2748(15) 0.373(3) 0.3015(15) 0.177(17) Uani 0.465(5) 1 d D U P G 3
C207 C 0.2927(10) 0.449(4) 0.3341(15) 0.159(16) Uani 0.465(5) 1 d D U P G 3
C208 C 0.2779(16) 0.533(4) 0.3356(18) 0.157(16) Uani 0.465(5) 1 d D U P G 3
H208 H 0.2940 0.5753 0.3519 0.189 Uiso 0.465(5) 1 calc R U P G 3
C209 C 0.2374(16) 0.564(4) 0.313(2) 0.173(16) Uani 0.465(5) 1 d D U P G 3
H209 H 0.2236 0.5816 0.3360 0.208 Uiso 0.465(5) 1 calc R U P G 3
C210 C 0.2170(13) 0.479(4) 0.2904(13) 0.155(14) Uani 0.465(5) 1 d D U P G 3
C211 C 0.2412(14) 0.417(4) 0.2636(14) 0.170(15) Uani 0.465(5) 1 d D U P G 3
C212 C 0.2077(14) 0.354(3) 0.2433(19) 0.162(17) Uani 0.465(5) 1 d D U P G 3
H21A H 0.1986 0.3190 0.2655 0.195 Uiso 0.465(5) 1 calc R U P G 3
H21B H 0.2148 0.3141 0.2216 0.195 Uiso 0.465(5) 1 calc R U P G 3
C213 C 0.195(2) 0.430(6) 0.139(2) 0.21(3) Uani 0.465(5) 1 d D U P G 3
H21C H 0.1747 0.3858 0.1297 0.309 Uiso 0.465(5) 1 calc R U P G 3
H21D H 0.1914 0.4780 0.1174 0.309 Uiso 0.465(5) 1 calc R U P G 3
H21E H 0.2196 0.4026 0.1403 0.309 Uiso 0.465(5) 1 calc R U P G 3
Cl21 Cl 0.1494(8) 0.538(2) 0.1630(7) 0.231(12) Uani 0.465(5) 1 d D U P G 3
C215 C 0.264(2) 0.293(4) 0.3265(16) 0.17(2) Uani 0.465(5) 1 d D U P G 3
H21F H 0.2532 0.2470 0.3061 0.252 Uiso 0.465(5) 1 calc R U P G 3
H21G H 0.2870 0.2704 0.3457 0.252 Uiso 0.465(5) 1 calc R U P G 3
H21H H 0.2455 0.3111 0.3435 0.252 Uiso 0.465(5) 1 calc R U P G 3
C216 C 0.302(2) 0.326(5) 0.271(2) 0.20(3) Uani 0.465(5) 1 d D U P G 3
H21I H 0.3111 0.3704 0.2536 0.304 Uiso 0.465(5) 1 calc R U P G 3
H21J H 0.3240 0.2977 0.2902 0.304 Uiso 0.465(5) 1 calc R U P G 3
H21K H 0.2874 0.2809 0.2530 0.304 Uiso 0.465(5) 1 calc R U P G 3
Br21 Br 0.3434(3) 0.4284(11) 0.3682(3) 0.250(6) Uani 0.465(5) 1 d D U P G 3
O218 O 0.2409(18) 0.641(4) 0.287(2) 0.26(2) Uani 0.465(5) 1 d D U P G 3
C219 C 0.209(3) 0.693(5) 0.267(3) 0.33(5) Uani 0.465(5) 1 d D U P G 3
H21L H 0.2176 0.7421 0.2516 0.501 Uiso 0.465(5) 1 calc R U P G 3
H21M H 0.1913 0.6559 0.2470 0.501 Uiso 0.465(5) 1 calc R U P G 3
H21N H 0.1959 0.7160 0.2892 0.501 Uiso 0.465(5) 1 calc R U P G 3
C220 C 0.2031(17) 0.449(4) 0.3314(16) 0.133(17) Uani 0.465(5) 1 d D U P G 3
H22A H 0.2250 0.4404 0.3551 0.200 Uiso 0.465(5) 1 calc R U P G 3
H22B H 0.1863 0.4943 0.3396 0.200 Uiso 0.465(5) 1 calc R U P G 3
H22C H 0.1890 0.3936 0.3255 0.200 Uiso 0.465(5) 1 calc R U P G 3
C90A C 0.4315(19) 0.871(5) 0.463(2) 0.24(3) Uani 0.465(5) 1 d D U P G 3
H90A H 0.4328 0.8060 0.4587 0.289 Uiso 0.465(5) 1 calc R U P G 3
H90B H 0.4563 0.8919 0.4789 0.289 Uiso 0.465(5) 1 calc R U P G 3
C91A C 0.3987(19) 0.895(4) 0.4856(18) 0.165(18) Uani 0.465(5) 1 d D U P G 3
H91A H 0.4080 0.9365 0.5098 0.197 Uiso 0.465(5) 1 calc R U P G 3
H91B H 0.3884 0.8421 0.4971 0.197 Uiso 0.465(5) 1 calc R U P G 3
C92A C 0.3671(14) 0.942(4) 0.450(2) 0.19(2) Uani 0.465(5) 1 d D U P G 3
H92A H 0.3645 0.9111 0.4219 0.231 Uiso 0.465(5) 1 calc R U P G 3
H92B H 0.3421 0.9414 0.4586 0.231 Uiso 0.465(5) 1 calc R U P G 3
C93A C 0.382(2) 1.039(4) 0.447(2) 0.23(2) Uani 0.465(5) 1 d D U P G 3
H93A H 0.3633 1.0764 0.4280 0.272 Uiso 0.465(5) 1 calc R U P G 3
H93B H 0.3890 1.0668 0.4759 0.272 Uiso 0.465(5) 1 calc R U P G 3
C94A C 0.418(2) 1.021(4) 0.427(3) 0.29(3) Uani 0.465(5) 1 d D U P G 3
H94A H 0.4414 1.0397 0.4479 0.345 Uiso 0.465(5) 1 calc R U P G 3
H94B H 0.4165 1.0554 0.4005 0.345 Uiso 0.465(5) 1 calc R U P G 3
C95A C 0.420(2) 0.919(5) 0.418(2) 0.28(3) Uani 0.465(5) 1 d D U P G 3
H95A H 0.4390 0.9077 0.3999 0.333 Uiso 0.465(5) 1 calc R U P G 3
H95B H 0.3948 0.8982 0.4020 0.333 Uiso 0.465(5) 1 calc R U P G 3
C90B C 0.4610(18) 0.115(6) 0.3798(16) 0.25(3) Uani 0.465(5) 1 d D U P G 3
H90C H 0.4514 0.1689 0.3917 0.298 Uiso 0.465(5) 1 calc R U P G 3
H90D H 0.4494 0.0630 0.3908 0.298 Uiso 0.465(5) 1 calc R U P G 3
C91B C 0.5059(18) 0.111(5) 0.394(2) 0.24(3) Uani 0.465(5) 1 d D U P G 3
H91C H 0.5151 0.0490 0.3942 0.289 Uiso 0.465(5) 1 calc R U P G 3
H91D H 0.5148 0.1370 0.4227 0.289 Uiso 0.465(5) 1 calc R U P G 3
C92B C 0.5197(17) 0.167(6) 0.358(3) 0.27(3) Uani 0.465(5) 1 d D U P G 3
H92C H 0.5186 0.1303 0.3318 0.328 Uiso 0.465(5) 1 calc R U P G 3
H92D H 0.5464 0.1856 0.3683 0.328 Uiso 0.465(5) 1 calc R U P G 3
C93B C 0.493(2) 0.251(4) 0.347(3) 0.25(3) Uani 0.465(5) 1 d D U P G 3
H93C H 0.4861 0.2750 0.3728 0.301 Uiso 0.465(5) 1 calc R U P G 3
H93D H 0.5063 0.2973 0.3332 0.301 Uiso 0.465(5) 1 calc R U P G 3
C94B C 0.457(2) 0.217(4) 0.314(2) 0.24(3) Uani 0.465(5) 1 d D U P G 3
H94C H 0.4610 0.2178 0.2840 0.291 Uiso 0.465(5) 1 calc R U P G 3
H94D H 0.4344 0.2535 0.3154 0.291 Uiso 0.465(5) 1 calc R U P G 3
C95B C 0.4505(14) 0.117(3) 0.3285(14) 0.17(2) Uani 0.465(5) 1 d D U P G 3
H95C H 0.4237 0.0991 0.3181 0.209 Uiso 0.465(5) 1 calc R U P G 3
H95D H 0.4670 0.0760 0.3164 0.209 Uiso 0.465(5) 1 calc R U P G 3
C90C C 0.5802(16) 0.664(5) 0.175(2) 0.22(2) Uani 0.465(5) 1 d D U P G 3
H90E H 0.6044 0.6352 0.1722 0.261 Uiso 0.465(5) 1 calc R U P G 3
H90F H 0.5813 0.6792 0.2053 0.261 Uiso 0.465(5) 1 calc R U P G 3
C91C C 0.546(2) 0.601(4) 0.1577(16) 0.16(2) Uani 0.465(5) 1 d D U P G 3
H91E H 0.5432 0.5558 0.1793 0.198 Uiso 0.465(5) 1 calc R U P G 3
H91F H 0.5484 0.5722 0.1306 0.198 Uiso 0.465(5) 1 calc R U P G 3
C92C C 0.5112(16) 0.666(5) 0.150(2) 0.23(3) Uani 0.465(5) 1 d D U P G 3
H92E H 0.5060 0.6859 0.1198 0.273 Uiso 0.465(5) 1 calc R U P G 3
H92F H 0.4884 0.6346 0.1552 0.273 Uiso 0.465(5) 1 calc R U P G 3
C93C C 0.518(2) 0.749(5) 0.180(2) 0.25(3) Uani 0.465(5) 1 d D U P G 3
H93E H 0.5260 0.7299 0.2100 0.303 Uiso 0.465(5) 1 calc R U P G 3
H93F H 0.4932 0.7809 0.1773 0.303 Uiso 0.465(5) 1 calc R U P G 3
C94C C 0.548(3) 0.814(4) 0.168(3) 0.27(3) Uani 0.465(5) 1 d D U P G 3
H94E H 0.5638 0.8422 0.1939 0.326 Uiso 0.465(5) 1 calc R U P G 3
H94F H 0.5363 0.8610 0.1477 0.326 Uiso 0.465(5) 1 calc R U P G 3
C95C C 0.573(2) 0.749(5) 0.145(3) 0.26(3) Uani 0.465(5) 1 d D U P G 3
H95E H 0.5594 0.7339 0.1161 0.316 Uiso 0.465(5) 1 calc R U P G 3
H95F H 0.5977 0.7772 0.1435 0.316 Uiso 0.465(5) 1 calc R U P G 3
C90E C 0.109(2) 0.590(4) 0.0351(17) 0.23(2) Uani 0.535(5) 1 d D U P G 4
H90G H 0.1025 0.6493 0.0448 0.279 Uiso 0.535(5) 1 calc R U P G 4
H90H H 0.1099 0.5960 0.0043 0.279 Uiso 0.535(5) 1 calc R U P G 4
C92E C 0.1530(17) 0.495(5) 0.093(2) 0.26(3) Uani 0.535(5) 1 d D U P G 4
H92G H 0.1755 0.5043 0.1165 0.310 Uiso 0.535(5) 1 calc R U P G 4
H92H H 0.1556 0.4370 0.0796 0.310 Uiso 0.535(5) 1 calc R U P G 4
C91E C 0.1500(18) 0.569(4) 0.060(2) 0.22(2) Uani 0.535(5) 1 d D U P G 4
H91G H 0.1654 0.5522 0.0382 0.263 Uiso 0.535(5) 1 calc R U P G 4
H91H H 0.1613 0.6232 0.0742 0.263 Uiso 0.535(5) 1 calc R U P G 4
C93E C 0.115(2) 0.498(6) 0.112(2) 0.31(3) Uani 0.535(5) 1 d D U P G 4
H93G H 0.1180 0.4575 0.1367 0.377 Uiso 0.535(5) 1 calc R U P G 4
H93H H 0.1114 0.5581 0.1216 0.377 Uiso 0.535(5) 1 calc R U P G 4
C94E C 0.080(2) 0.470(6) 0.077(3) 0.31(3) Uani 0.535(5) 1 d D U P G 4
H94G H 0.0570 0.4721 0.0898 0.378 Uiso 0.535(5) 1 calc R U P G 4
H94H H 0.0833 0.4080 0.0682 0.378 Uiso 0.535(5) 1 calc R U P G 4
C95E C 0.0744(19) 0.531(7) 0.037(3) 0.30(3) Uani 0.535(5) 1 d D U P G 4
H95G H 0.0690 0.4938 0.0106 0.358 Uiso 0.535(5) 1 calc R U P G 4
H95H H 0.0519 0.5687 0.0366 0.358 Uiso 0.535(5) 1 calc R U P G 4
C90F C 0.520(2) 0.726(7) 0.494(4) 0.21(4) Uani 0.268(3) 1 d D U P G -4
H90I H 0.5450 0.6978 0.4982 0.248 Uiso 0.268(3) 1 calc R U P G -4
H90J H 0.5099 0.7331 0.4627 0.248 Uiso 0.268(3) 1 calc R U P G -4
C91F C 0.492(3) 0.665(6) 0.513(5) 0.20(4) Uani 0.268(3) 1 d D U P G -4
H91I H 0.5050 0.6413 0.5416 0.242 Uiso 0.268(3) 1 calc R U P G -4
H91J H 0.4831 0.6156 0.4938 0.242 Uiso 0.268(3) 1 calc R U P G -4
C92F C 0.458(3) 0.726(7) 0.519(5) 0.23(4) Uani 0.268(3) 1 d D U P G -4
H92I H 0.4339 0.6908 0.5140 0.279 Uiso 0.268(3) 1 calc R U P G -4
H92J H 0.4621 0.7498 0.5485 0.279 Uiso 0.268(3) 1 calc R U P G -4
C93F C 0.453(2) 0.804(7) 0.486(5) 0.25(4) Uani 0.268(3) 1 d D U P G -4
H93I H 0.4550 0.7819 0.4568 0.298 Uiso 0.268(3) 1 calc R U P G -4
H93J H 0.4280 0.8326 0.4834 0.298 Uiso 0.268(3) 1 calc R U P G -4
C94F C 0.486(3) 0.873(5) 0.501(7) 0.25(4) Uani 0.268(3) 1 d D U P G -4
H94I H 0.4800 0.9079 0.5260 0.304 Uiso 0.268(3) 1 calc R U P G -4
H94J H 0.4878 0.9147 0.4779 0.304 Uiso 0.268(3) 1 calc R U P G -4
C95F C 0.524(2) 0.819(7) 0.516(5) 0.23(4) Uani 0.268(3) 1 d D U P G -4
H95I H 0.5451 0.8515 0.5077 0.272 Uiso 0.268(3) 1 calc R U P G -4
H95J H 0.5295 0.8122 0.5477 0.272 Uiso 0.268(3) 1 calc R U P G -4
C90G C 0.263(2) 0.826(5) 0.193(4) 0.27(3) Uani 0.465(5) 1 d D U P G 3
H90K H 0.2702 0.7832 0.1724 0.329 Uiso 0.465(5) 1 calc R U P G 3
H90L H 0.2510 0.7937 0.2135 0.329 Uiso 0.465(5) 1 calc R U P G 3
C91G C 0.2348(16) 0.896(6) 0.168(3) 0.22(3) Uani 0.465(5) 1 d D U P G 3
H91K H 0.2126 0.9015 0.1819 0.258 Uiso 0.465(5) 1 calc R U P G 3
H91L H 0.2256 0.8759 0.1380 0.258 Uiso 0.465(5) 1 calc R U P G 3
C92G C 0.2545(15) 0.990(5) 0.168(2) 0.23(2) Uani 0.465(5) 1 d D U P G 3
H92K H 0.2378 1.0279 0.1465 0.274 Uiso 0.465(5) 1 calc R U P G 3
H92L H 0.2568 1.0170 0.1963 0.274 Uiso 0.465(5) 1 calc R U P G 3
C93G C 0.2946(13) 0.986(5) 0.1561(12) 0.163(19) Uani 0.465(5) 1 d D U P G 3
H93K H 0.2920 0.9793 0.1246 0.196 Uiso 0.465(5) 1 calc R U P G 3
H93L H 0.3083 1.0423 0.1647 0.196 Uiso 0.465(5) 1 calc R U P G 3
C94G C 0.3178(15) 0.908(5) 0.180(3) 0.24(3) Uani 0.465(5) 1 d D U P G 3
H94K H 0.3444 0.9272 0.1904 0.283 Uiso 0.465(5) 1 calc R U P G 3
H94L H 0.3180 0.8593 0.1590 0.283 Uiso 0.465(5) 1 calc R U P G 3
C95G C 0.301(2) 0.874(6) 0.218(2) 0.26(3) Uani 0.465(5) 1 d D U P G 3
H95K H 0.2944 0.9236 0.2362 0.310 Uiso 0.465(5) 1 calc R U P G 3
H95L H 0.3179 0.8326 0.2368 0.310 Uiso 0.465(5) 1 calc R U P G 3
C90H C 0.499(2) 0.287(5) -0.0096(12) 0.14(2) Uani 0.232(3) 1 d D U P G -3
H90M H 0.4736 0.2762 -0.0275 0.166 Uiso 0.232(3) 1 calc R U P G -3
H90N H 0.5157 0.2363 -0.0132 0.166 Uiso 0.232(3) 1 calc R U P G -3
C91H C 0.496(2) 0.296(5) 0.0382(15) 0.15(2) Uani 0.232(3) 1 d D U P G -3
H91M H 0.5218 0.3104 0.0557 0.182 Uiso 0.232(3) 1 calc R U P G -3
H91N H 0.4881 0.2390 0.0486 0.182 Uiso 0.232(3) 1 calc R U P G -3
C92H C 0.468(2) 0.369(6) 0.043(3) 0.17(3) Uani 0.232(3) 1 d D U P G -3
H92M H 0.4417 0.3504 0.0288 0.200 Uiso 0.232(3) 1 calc R U P G -3
H92N H 0.4674 0.3767 0.0744 0.200 Uiso 0.232(3) 1 calc R U P G -3
C93H C 0.476(2) 0.459(5) 0.025(3) 0.13(2) Uani 0.232(3) 1 d D U P G -3
H93M H 0.4531 0.4810 0.0051 0.161 Uiso 0.232(3) 1 calc R U P G -3
H93N H 0.4828 0.5023 0.0487 0.161 Uiso 0.232(3) 1 calc R U P G -3
C94H C 0.5091(18) 0.458(5) 0.000(3) 0.15(3) Uani 0.232(3) 1 d D U P G -3
H94M H 0.5048 0.5065 -0.0212 0.183 Uiso 0.232(3) 1 calc R U P G -3
H94N H 0.5329 0.4715 0.0208 0.183 Uiso 0.232(3) 1 calc R U P G -3
C95H C 0.516(2) 0.374(6) -0.0240(19) 0.15(3) Uani 0.232(3) 1 d D U P G -3
H95M H 0.5438 0.3656 -0.0208 0.185 Uiso 0.232(3) 1 calc R U P G -3
H95N H 0.5053 0.3824 -0.0550 0.185 Uiso 0.232(3) 1 calc R U P G -3
C90I C 0.566(3) 0.056(6) 0.0819(19) 0.16(3) Uani 0.232(3) 1 d D U P G -3
H90O H 0.5576 0.0471 0.1091 0.193 Uiso 0.232(3) 1 calc R U P G -3
H90P H 0.5943 0.0671 0.0888 0.193 Uiso 0.232(3) 1 calc R U P G -3
C91I C 0.557(3) -0.027(5) 0.052(3) 0.18(3) Uani 0.232(3) 1 d D U P G -3
H91O H 0.5669 -0.0808 0.0678 0.215 Uiso 0.232(3) 1 calc R U P G -3
H91P H 0.5292 -0.0329 0.0423 0.215 Uiso 0.232(3) 1 calc R U P G -3
C92I C 0.576(3) -0.016(6) 0.012(3) 0.18(3) Uani 0.232(3) 1 d D U P G -3
H92O H 0.5980 -0.0554 0.0142 0.211 Uiso 0.232(3) 1 calc R U P G -3
H92P H 0.5573 -0.0318 -0.0149 0.211 Uiso 0.232(3) 1 calc R U P G -3
C93I C 0.589(3) 0.082(7) 0.008(3) 0.16(3) Uani 0.232(3) 1 d D U P G -3
H93O H 0.6116 0.0938 0.0309 0.191 Uiso 0.232(3) 1 calc R U P G -3
H93P H 0.5963 0.0909 -0.0201 0.191 Uiso 0.232(3) 1 calc R U P G -3
C94I C 0.557(3) 0.149(6) 0.012(3) 0.16(3) Uani 0.232(3) 1 d D U P G -3
H94O H 0.5663 0.2103 0.0103 0.188 Uiso 0.232(3) 1 calc R U P G -3
H94P H 0.5347 0.1403 -0.0114 0.188 Uiso 0.232(3) 1 calc R U P G -3
C95I C 0.545(2) 0.136(5) 0.056(2) 0.14(2) Uani 0.232(3) 1 d D U P G -3
H95O H 0.5174 0.1259 0.0514 0.163 Uiso 0.232(3) 1 calc R U P G -3
H95P H 0.5509 0.1905 0.0737 0.163 Uiso 0.232(3) 1 calc R U P G -3
C90J C 0.427(3) 0.389(6) 0.512(4) 0.23(4) Uani 0.232(3) 1 d D U P G -3
H90Q H 0.4379 0.4488 0.5130 0.273 Uiso 0.232(3) 1 calc R U P G -3
H90R H 0.3994 0.3956 0.5125 0.273 Uiso 0.232(3) 1 calc R U P G -3
C91J C 0.446(3) 0.338(9) 0.552(3) 0.21(3) Uani 0.232(3) 1 d D U P G -3
H91Q H 0.4315 0.3455 0.5752 0.251 Uiso 0.232(3) 1 calc R U P G -3
H91R H 0.4720 0.3627 0.5631 0.251 Uiso 0.232(3) 1 calc R U P G -3
C92J C 0.450(3) 0.237(9) 0.544(4) 0.22(4) Uani 0.232(3) 1 d D U P G -3
H92Q H 0.4747 0.2255 0.5350 0.269 Uiso 0.232(3) 1 calc R U P G -3
H92R H 0.4506 0.2036 0.5710 0.269 Uiso 0.232(3) 1 calc R U P G -3
C93J C 0.417(3) 0.204(7) 0.508(4) 0.22(4) Uani 0.232(3) 1 d D U P G -3
H93Q H 0.3923 0.2176 0.5168 0.269 Uiso 0.232(3) 1 calc R U P G -3
H93R H 0.4184 0.1388 0.5056 0.269 Uiso 0.232(3) 1 calc R U P G -3
C94J C 0.417(3) 0.247(7) 0.464(3) 0.21(3) Uani 0.232(3) 1 d D U P G -3
H94Q H 0.3915 0.2432 0.4454 0.249 Uiso 0.232(3) 1 calc R U P G -3
H94R H 0.4349 0.2139 0.4495 0.249 Uiso 0.232(3) 1 calc R U P G -3
C95J C 0.430(3) 0.346(7) 0.468(3) 0.21(3) Uani 0.232(3) 1 d D U P G -3
H95Q H 0.4564 0.3505 0.4640 0.252 Uiso 0.232(3) 1 calc R U P G -3
H95R H 0.4137 0.3800 0.4441 0.252 Uiso 0.232(3) 1 calc R U P G -3
C90K C 0.431(3) 0.208(5) 0.333(3) 0.33(3) Uani 0.535(5) 1 d D U P G 4
H90S H 0.4535 0.2214 0.3564 0.393 Uiso 0.535(5) 1 calc R U P G 4
H90T H 0.4311 0.2510 0.3096 0.393 Uiso 0.535(5) 1 calc R U P G 4
C91K C 0.4365(17) 0.112(6) 0.3153(18) 0.26(3) Uani 0.535(5) 1 d D U P G 4
H91S H 0.4175 0.1027 0.2884 0.313 Uiso 0.535(5) 1 calc R U P G 4
H91T H 0.4621 0.1069 0.3085 0.313 Uiso 0.535(5) 1 calc R U P G 4
C92K C 0.432(3) 0.039(5) 0.348(3) 0.33(4) Uani 0.535(5) 1 d D U P G 4
H92S H 0.4552 0.0359 0.3708 0.400 Uiso 0.535(5) 1 calc R U P G 4
H92T H 0.4283 -0.0185 0.3333 0.400 Uiso 0.535(5) 1 calc R U P G 4
C93K C 0.397(3) 0.056(6) 0.370(3) 0.37(4) Uani 0.535(5) 1 d D U P G 4
H93S H 0.3971 0.0110 0.3926 0.444 Uiso 0.535(5) 1 calc R U P G 4
H93T H 0.3733 0.0498 0.3483 0.444 Uiso 0.535(5) 1 calc R U P G 4
C94K C 0.399(3) 0.151(8) 0.391(2) 0.38(4) Uani 0.535(5) 1 d D U P G 4
H94S H 0.4232 0.1607 0.4110 0.462 Uiso 0.535(5) 1 calc R U P G 4
H94T H 0.3777 0.1586 0.4067 0.462 Uiso 0.535(5) 1 calc R U P G 4
C95K C 0.394(3) 0.217(6) 0.351(3) 0.36(4) Uani 0.535(5) 1 d D U P G 4
H95S H 0.3714 0.2004 0.3284 0.435 Uiso 0.535(5) 1 calc R U P G 4
H95T H 0.3905 0.2783 0.3600 0.435 Uiso 0.535(5) 1 calc R U P G 4
C90L C 0.2694(19) -0.036(6) 0.312(3) 0.28(3) Uani 0.465(5) 1 d D U P G 3
H90U H 0.2656 0.0282 0.3162 0.340 Uiso 0.465(5) 1 calc R U P G 3
H90V H 0.2449 -0.0615 0.2972 0.340 Uiso 0.465(5) 1 calc R U P G 3
C91L C 0.285(2) -0.083(4) 0.356(3) 0.25(3) Uani 0.465(5) 1 d D U P G 3
H91U H 0.2642 -0.0836 0.3730 0.297 Uiso 0.465(5) 1 calc R U P G 3
H91V H 0.2912 -0.1446 0.3509 0.297 Uiso 0.465(5) 1 calc R U P G 3
C92L C 0.320(2) -0.035(4) 0.3829(18) 0.21(2) Uani 0.465(5) 1 d D U P G 3
H92U H 0.3322 -0.0711 0.4080 0.254 Uiso 0.465(5) 1 calc R U P G 3
H92V H 0.3131 0.0229 0.3935 0.254 Uiso 0.465(5) 1 calc R U P G 3
C93L C 0.3490(17) -0.022(6) 0.352(2) 0.28(3) Uani 0.465(5) 1 d D U P G 3
H93U H 0.3700 0.0169 0.3662 0.342 Uiso 0.465(5) 1 calc R U P G 3
H93V H 0.3602 -0.0796 0.3471 0.342 Uiso 0.465(5) 1 calc R U P G 3
C94L C 0.332(2) 0.019(6) 0.306(3) 0.30(3) Uani 0.465(5) 1 d D U P G 3
H94U H 0.3517 0.0283 0.2894 0.357 Uiso 0.465(5) 1 calc R U P G 3
H94V H 0.3195 0.0769 0.3095 0.357 Uiso 0.465(5) 1 calc R U P G 3
C95L C 0.301(3) -0.050(7) 0.283(2) 0.31(3) Uani 0.465(5) 1 d D U P G 3
H95U H 0.3112 -0.1112 0.2860 0.373 Uiso 0.465(5) 1 calc R U P G 3
H95V H 0.2914 -0.0359 0.2527 0.373 Uiso 0.465(5) 1 calc R U P G 3
C90M C 0.247(2) 0.721(4) 0.184(2) 0.28(3) Uani 0.535(5) 1 d D U P G 4
H90W H 0.2411 0.6963 0.1546 0.339 Uiso 0.535(5) 1 calc R U P G 4
H90X H 0.2371 0.6810 0.2038 0.339 Uiso 0.535(5) 1 calc R U P G 4
C91M C 0.2917(19) 0.735(5) 0.200(3) 0.31(3) Uani 0.535(5) 1 d D U P G 4
H91W H 0.2973 0.7612 0.2288 0.368 Uiso 0.535(5) 1 calc R U P G 4
H91X H 0.3050 0.6773 0.2008 0.368 Uiso 0.535(5) 1 calc R U P G 4
C92M C 0.3052(17) 0.797(6) 0.167(3) 0.31(3) Uani 0.535(5) 1 d D U P G 4
H92W H 0.3332 0.8034 0.1748 0.372 Uiso 0.535(5) 1 calc R U P G 4
H92X H 0.2991 0.7694 0.1379 0.372 Uiso 0.535(5) 1 calc R U P G 4
C93M C 0.2870(19) 0.891(5) 0.164(3) 0.28(3) Uani 0.535(5) 1 d D U P G 4
H93W H 0.2962 0.9269 0.1419 0.331 Uiso 0.535(5) 1 calc R U P G 4
H93X H 0.2935 0.9213 0.1918 0.331 Uiso 0.535(5) 1 calc R U P G 4
C94M C 0.2422(19) 0.876(5) 0.150(2) 0.28(3) Uani 0.535(5) 1 d D U P G 4
H94W H 0.2287 0.9334 0.1481 0.341 Uiso 0.535(5) 1 calc R U P G 4
H94X H 0.2357 0.8469 0.1215 0.341 Uiso 0.535(5) 1 calc R U P G 4
C95M C 0.2300(15) 0.817(5) 0.185(2) 0.24(3) Uani 0.535(5) 1 d D U P G 4
H95W H 0.2019 0.8131 0.1799 0.287 Uiso 0.535(5) 1 calc R U P G 4
H95X H 0.2391 0.8432 0.2139 0.287 Uiso 0.535(5) 1 calc R U P G 4
C90N C 0.5720(18) 0.656(7) 0.110(3) 0.34(4) Uani 0.535(5) 1 d D U P G 4
H90Y H 0.5646 0.7178 0.1147 0.413 Uiso 0.535(5) 1 calc R U P G 4
H90Z H 0.5492 0.6246 0.0946 0.413 Uiso 0.535(5) 1 calc R U P G 4
C91N C 0.604(3) 0.656(7) 0.082(2) 0.34(4) Uani 0.535(5) 1 d D U P G 4
H91Y H 0.5936 0.6800 0.0530 0.407 Uiso 0.535(5) 1 calc R U P G 4
H91Z H 0.6129 0.5950 0.0789 0.407 Uiso 0.535(5) 1 calc R U P G 4
C92N C 0.638(3) 0.716(6) 0.107(3) 0.31(3) Uani 0.535(5) 1 d D U P G 4
H92Y H 0.6559 0.7309 0.0887 0.369 Uiso 0.535(5) 1 calc R U P G 4
H92Z H 0.6278 0.7711 0.1177 0.369 Uiso 0.535(5) 1 calc R U P G 4
C93N C 0.6555(17) 0.653(6) 0.145(3) 0.29(3) Uani 0.535(5) 1 d D U P G 4
H93Y H 0.6803 0.6767 0.1605 0.352 Uiso 0.535(5) 1 calc R U P G 4
H93Z H 0.6597 0.5937 0.1339 0.352 Uiso 0.535(5) 1 calc R U P G 4
C94N C 0.626(3) 0.648(7) 0.1763(19) 0.31(3) Uani 0.535(5) 1 d D U P G 4
H94Y H 0.6371 0.6102 0.2011 0.374 Uiso 0.535(5) 1 calc R U P G 4
H94Z H 0.6231 0.7081 0.1875 0.374 Uiso 0.535(5) 1 calc R U P G 4
C95N C 0.586(3) 0.612(7) 0.155(3) 0.33(4) Uani 0.535(5) 1 d D U P G 4
H95Y H 0.5876 0.5470 0.1508 0.400 Uiso 0.535(5) 1 calc R U P G 4
H95Z H 0.5678 0.6234 0.1735 0.400 Uiso 0.535(5) 1 calc R U P G 4
Cl60 Cl 0.2007(9) 0.526(3) 0.3408(13) 0.307(18) Uani 0.535(5) 1 d D U P G 4
C601 C 0.201(2) 0.641(4) 0.326(4) 0.40(4) Uani 0.535(5) 1 d D U P G 4
H60A H 0.2018 0.6449 0.2951 0.484 Uiso 0.535(5) 1 calc R U P G 4
H60B H 0.1763 0.6675 0.3295 0.484 Uiso 0.535(5) 1 calc R U P G 4
Cl61 Cl 0.2530(15) 0.783(5) 0.322(2) 0.73(5) Uani 0.535(5) 1 d D U P G 4
C602 C 0.235(2) 0.697(4) 0.353(3) 0.45(4) Uani 0.535(5) 1 d D U P G 4
H60C H 0.2558 0.6568 0.3653 0.537 Uiso 0.535(5) 1 calc R U P G 4
H60D H 0.2258 0.7253 0.3775 0.537 Uiso 0.535(5) 1 calc R U P G 4
Cl70 Cl 0.4563(17) 0.400(3) 0.3516(12) 0.23(2) Uani 0.268(3) 1 d D U P G -4
C701 C 0.496(3) 0.372(6) 0.394(3) 0.25(4) Uani 0.268(3) 1 d D U P G -4
H70A H 0.4953 0.3073 0.3979 0.303 Uiso 0.268(3) 1 calc R U P G -4
H70B H 0.5194 0.3848 0.3828 0.303 Uiso 0.268(3) 1 calc R U P G -4
Cl71 Cl 0.539(2) 0.486(4) 0.4644(10) 0.31(3) Uani 0.268(3) 1 d D U P G -4
C702 C 0.502(3) 0.414(9) 0.440(2) 0.26(4) Uani 0.268(3) 1 d D U P G -4
H70C H 0.5025 0.3643 0.4600 0.318 Uiso 0.268(3) 1 calc R U P G -4
H70D H 0.4780 0.4468 0.4404 0.318 Uiso 0.268(3) 1 calc R U P G -4
Cl80 Cl 0.507(2) 0.794(6) 0.119(2) 0.69(5) Uani 0.535(5) 1 d D U P G 4
C801 C 0.470(4) 0.714(10) 0.104(4) 0.63(6) Uani 0.535(5) 1 d D U P G 4
H80A H 0.4795 0.6583 0.1185 0.759 Uiso 0.535(5) 1 calc R U P G 4
H80B H 0.4486 0.7337 0.1170 0.759 Uiso 0.535(5) 1 calc R U P G 4
Cl81 Cl 0.4496(16) 0.575(6) 0.038(2) 0.66(5) Uani 0.535(5) 1 d D U P G 4
C802 C 0.452(4) 0.688(6) 0.056(5) 0.62(6) Uani 0.535(5) 1 d D U P G 4
H80C H 0.4660 0.7214 0.0372 0.746 Uiso 0.535(5) 1 calc R U P G 4
H80D H 0.4255 0.7113 0.0498 0.746 Uiso 0.535(5) 1 calc R U P G 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -20 0.0439
-15 -2 17 0.0783
13 4 -17 0.0664
15 -7 -6 0.1349
-5 0 -18 0.0361
-9 -2 -16 0.0533
-1 10 0 0.0915
22 1 -9 0.0597
-22 0 9 0.0699
-12 4 -13 0.0733
-2 3 19 0.0502
5 0 18 0.0304
-20 0 -7 0.0587
20 -1 6 0.0453
-4 0 20 0.0355
-1 -2 20 0.0439
15 -7 0 0.1268
-11 -8 2 0.1190
9 -9 -4 0.1424
11 5 12 0.0712
8 0 17 0.0324
-14 0 -13 0.0452
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
N51 Zn1A N58 101.7(7) . 3
N51 Zn1A I21A 107.6(7) . .
N58 Zn1A I21A 107.6(7) 3 .
N51 Zn1A I22A 101.1(8) . .
N58 Zn1A I22A 103.7(7) 3 .
I21A Zn1A I22A 131.5(6) . .
N58 Zn1B N51 101.0(9) 3 .
N58 Zn1B I22B 111.1(10) 3 .
N51 Zn1B I22B 115.8(11) . .
N58 Zn1B I21B 109.6(10) 3 .
N51 Zn1B I21B 109.8(10) . .
I22B Zn1B I21B 109.2(12) . .
N53 Zn2A N57 104.4(14) . .
N53 Zn2A I24A 114.6(14) . .
N57 Zn2A I24A 116.8(14) . .
N53 Zn2A I23A 103.5(10) . .
N57 Zn2A I23A 107.5(11) . .
I24A Zn2A I23A 109.0(15) . .
N57 Zn2B N53 102.3(8) . .
N57 Zn2B I23B 108.9(7) . .
N53 Zn2B I23B 106.7(6) . .
N57 Zn2B I24B 102.3(7) . .
N53 Zn2B I24B 104.3(7) . .
I23B Zn2B I24B 129.4(6) . .
N63 Zn3A N59 101.3(10) . .
N63 Zn3A I26A 109.5(10) . .
N59 Zn3A I26A 115.4(10) . .
N63 Zn3A I25A 107.3(9) . .
N59 Zn3A I25A 102.5(9) . .
I26A Zn3A I25A 119.0(10) . .
N59 Zn3B N63 97.4(8) . .
N59 Zn3B I25B 103.3(7) . .
N63 Zn3B I25B 107.2(7) . .
N59 Zn3B I26B 106.3(7) . .
N63 Zn3B I26B 103.4(7) . .
I25B Zn3B I26B 133.8(8) . .
N65 Zn4A N69 103.5(8) . .
N65 Zn4A I27A 110.0(7) . .
N69 Zn4A I27A 115.6(8) . .
N65 Zn4A I28A 106.7(7) . .
N69 Zn4A I28A 104.4(6) . .
I27A Zn4A I28A 115.6(5) . .
N65 Zn4B N69 98.3(9) . .
N65 Zn4B I28B 106.2(8) . .
N69 Zn4B I28B 107.4(7) . .
N65 Zn4B I27B 101.3(7) . .
N69 Zn4B I27B 102.0(8) . .
I28B Zn4B I27B 135.9(8) . .
N70 Zn5A N52 101.5(7) . 1_556
N70 Zn5A I30A 111.3(7) . .
N52 Zn5A I30A 109.5(8) 1_556 .
N70 Zn5A I29A 103.5(7) . .
N52 Zn5A I29A 108.7(8) 1_556 .
I30A Zn5A I29A 120.5(4) . .
N70 Zn5B N52 89.3(8) . 1_556
N70 Zn5B I29B 108.7(12) . .
N52 Zn5B I29B 104.7(10) 1_556 .
N70 Zn5B I30B 99.2(11) . .
N52 Zn5B I30B 99.2(11) 1_556 .
I29B Zn5B I30B 143.0(11) . .
N64 Zn6A N71 101.7(10) 3_455 .
N64 Zn6A I31A 116.9(10) 3_455 .
N71 Zn6A I31A 114.2(10) . .
N64 Zn6A I32A 98.5(9) 3_455 .
N71 Zn6A I32A 99.0(9) . .
I31A Zn6A I32A 122.9(8) . .
N71 Zn6B N64 100.5(9) . 3_455
N71 Zn6B I32B 116.4(9) . .
N64 Zn6B I32B 114.0(10) 3_455 .
N71 Zn6B I31B 98.0(8) . .
N64 Zn6B I31B 101.2(8) 3_455 .
I32B Zn6B I31B 123.1(8) . .
C105 N51 C101 115.0(17) . .
C105 N51 Zn1A 124.1(15) . .
C101 N51 Zn1A 120.7(13) . .
C105 N51 Zn1B 127.3(15) . .
C101 N51 Zn1B 117.5(13) . .
C110 N52 C106 119.5(15) . .
C110 N52 Zn5A 116.2(14) . 1_554
C106 N52 Zn5A 124.0(14) . 1_554
C110 N52 Zn5B 119.7(14) . 1_554
C106 N52 Zn5B 120.8(15) . 1_554
C115 N53 C111 113.9(19) . .
C115 N53 Zn2A 126.8(17) . .
C111 N53 Zn2A 118.7(15) . .
C115 N53 Zn2B 120.9(16) . .
C111 N53 Zn2B 125.1(14) . .
C116 N54 C117 113.3(14) . .
C117 N55 C118 116.2(16) . .
C116 N56 C118 114.7(14) . .
C123 N57 C119 116.4(16) . .
C123 N57 Zn2A 129.5(14) . .
C119 N57 Zn2A 113.4(15) . .
C123 N57 Zn2B 122.6(13) . .
C119 N57 Zn2B 120.6(14) . .
C124 N58 C128 118.8(14) . .
C124 N58 Zn1B 121.0(13) . 3_445
C128 N58 Zn1B 120.2(12) . 3_445
C124 N58 Zn1A 117.6(12) . 3_445
C128 N58 Zn1A 123.6(11) . 3_445
C129 N59 C133 117.0(14) . .
C129 N59 Zn3A 123.1(12) . .
C133 N59 Zn3A 119.9(12) . .
C129 N59 Zn3B 122.9(11) . .
C133 N59 Zn3B 120.1(12) . .
C134 N60 C135 112.1(12) . .
C135 N61 C136 114.5(12) . .
C134 N62 C136 116.7(13) . .
C141 N63 C137 117.1(15) . .
C141 N63 Zn3A 125.9(14) . .
C137 N63 Zn3A 116.1(14) . .
C141 N63 Zn3B 122.2(13) . .
C137 N63 Zn3B 120.0(13) . .
C146 N64 C142 118.8(16) . .
C146 N64 Zn6A 124.9(13) . 3_545
C142 N64 Zn6A 115.8(15) . 3_545
C146 N64 Zn6B 115.9(12) . 3_545
C142 N64 Zn6B 125.2(15) . 3_545
C151 N65 C147 119(2) . .
C151 N65 Zn4A 120.5(16) . .
C147 N65 Zn4A 120.2(15) . .
C151 N65 Zn4B 118.0(16) . .
C147 N65 Zn4B 123.1(15) . .
C152 N66 C153 114.9(14) . .
C154 N67 C153 115.5(15) . .
C152 N68 C154 113.2(15) . .
C155 N69 C159 119.1(14) . .
C155 N69 Zn4A 120.6(13) . .
C159 N69 Zn4A 120.1(12) . .
C155 N69 Zn4B 116.0(12) . .
C159 N69 Zn4B 124.4(12) . .
C160 N70 C164 119.7(15) . .
C160 N70 Zn5A 115.0(13) . .
C164 N70 Zn5A 125.0(11) . .
C160 N70 Zn5B 118.6(14) . .
C164 N70 Zn5B 120.4(11) . .
C169 N71 C165 116.3(14) . .
C169 N71 Zn6B 117.9(13) . .
C165 N71 Zn6B 125.5(11) . .
C169 N71 Zn6A 125.9(13) . .
C165 N71 Zn6A 116.6(12) . .
C171 N72 C170 111.8(13) . .
C171 N73 C172 113.8(12) . .
C170 N74 C172 116.2(12) . .
N51 C101 C102 125.9(17) . .
N51 C101 H101 117.0 . .
C102 C101 H101 117.0 . .
C101 C102 C103 115.2(19) . .
C101 C102 H102 122.4 . .
C103 C102 H102 122.4 . .
C104 C103 C102 117.7(17) . .
C104 C103 C116 123.6(15) . .
C102 C103 C116 118.5(17) . .
C105 C104 C103 117.6(15) . .
C105 C104 H104 121.2 . .
C103 C104 H104 121.2 . .
N51 C105 C104 127.0(18) . .
N51 C105 H105 116.5 . .
C104 C105 H105 116.5 . .
N52 C106 C107 122.4(19) . .
N52 C106 H106 118.8 . .
C107 C106 H106 118.8 . .
C108 C107 C106 119.8(18) . .
C108 C107 H107 120.1 . .
C106 C107 H107 120.1 . .
C107 C108 C109 114.3(16) . .
C107 C108 C117 122.8(16) . .
C109 C108 C117 122.6(18) . .
C110 C109 C108 122(2) . .
C110 C109 H109 118.9 . .
C108 C109 H109 118.9 . .
N52 C110 C109 121(2) . .
N52 C110 H110 119.4 . .
C109 C110 H110 119.4 . .
C112 C111 N53 126(2) . .
C112 C111 H111 117.0 . .
N53 C111 H111 117.0 . .
C111 C112 C113 119(2) . .
C111 C112 H112 120.6 . .
C113 C112 H112 120.6 . .
C114 C113 C112 120(2) . .
C114 C113 C118 116.7(16) . .
C112 C113 C118 123.3(19) . .
C113 C114 C115 113.3(18) . .
C113 C114 H114 123.3 . .
C115 C114 H114 123.3 . .
N53 C115 C114 127(2) . .
N53 C115 H115 116.7 . .
C114 C115 H115 116.7 . .
N56 C116 N54 126.8(16) . .
N56 C116 C103 117.2(14) . .
N54 C116 C103 115.8(16) . .
N55 C117 N54 125.4(15) . .
N55 C117 C108 118.5(15) . .
N54 C117 C108 116.1(16) . .
N55 C118 N56 123.3(17) . .
N55 C118 C113 120.4(16) . .
N56 C118 C113 116.3(14) . .
N57 C119 C120 124(2) . .
N57 C119 H119 117.9 . .
C120 C119 H119 117.9 . .
C119 C120 C121 117.5(18) . .
C119 C120 H120 121.3 . .
C121 C120 H120 121.3 . .
C122 C121 C120 118.0(16) . .
C122 C121 C134 124.7(16) . .
C120 C121 C134 117.2(14) . .
C121 C122 C123 118.8(18) . .
C121 C122 H122 120.6 . .
C123 C122 H122 120.6 . .
N57 C123 C122 124.6(17) . .
N57 C123 H123 117.7 . .
C122 C123 H123 117.7 . .
N58 C124 C125 122.9(15) . .
N58 C124 H124 118.6 . .
C125 C124 H124 118.6 . .
C126 C125 C124 117.2(15) . .
C126 C125 H125 121.4 . .
C124 C125 H125 121.4 . .
C125 C126 C127 120.8(15) . .
C125 C126 C135 121.2(13) . .
C127 C126 C135 117.9(13) . .
C126 C127 C128 118.6(14) . .
C126 C127 H127 120.7 . .
C128 C127 H127 120.7 . .
N58 C128 C127 121.3(15) . .
N58 C128 H128 119.4 . .
C127 C128 H128 119.4 . .
N59 C129 C130 123.1(15) . .
N59 C129 H129 118.4 . .
C130 C129 H129 118.4 . .
C131 C130 C129 118.0(15) . .
C131 C130 H130 121.0 . .
C129 C130 H130 121.0 . .
C132 C131 C130 117.9(15) . .
C132 C131 C136 119.9(14) . .
C130 C131 C136 122.1(14) . .
C133 C132 C131 117.8(17) . .
C133 C132 H132 121.1 . .
C131 C132 H132 121.1 . .
N59 C133 C132 125.5(16) . .
N59 C133 H133 117.2 . .
C132 C133 H133 117.2 . .
N62 C134 N60 125.1(12) . .
N62 C134 C121 118.6(13) . .
N60 C134 C121 116.3(13) . .
N61 C135 N60 127.5(13) . .
N61 C135 C126 116.1(12) . .
N60 C135 C126 116.4(13) . .
N62 C136 N61 123.7(13) . .
N62 C136 C131 116.9(13) . .
N61 C136 C131 119.4(12) . .
N63 C137 C138 123(2) . .
N63 C137 H137 118.4 . .
C138 C137 H137 118.4 . .
C139 C138 C137 116(2) . .
C139 C138 H138 122.2 . .
C137 C138 H138 122.2 . .
C138 C139 C140 122.6(16) . .
C138 C139 C152 118.4(17) . .
C140 C139 C152 118.8(16) . .
C141 C140 C139 117.2(18) . .
C141 C140 H140 121.4 . .
C139 C140 H140 121.4 . .
N63 C141 C140 123.8(17) . .
N63 C141 H141 118.1 . .
C140 C141 H141 118.1 . .
N64 C142 C143 116.5(19) . .
N64 C142 H142 121.8 . .
C143 C142 H142 121.8 . .
C144 C143 C142 122.7(16) . .
C144 C143 H143 118.7 . .
C142 C143 H143 118.7 . .
C143 C144 C145 118.8(18) . .
C143 C144 C153 121.4(13) . .
C145 C144 C153 119.7(18) . .
C146 C145 C144 118.9(19) . .
C146 C145 H145 120.6 . .
C144 C145 H145 120.6 . .
N64 C146 C145 122.9(16) . .
N64 C146 H146 118.6 . .
C145 C146 H146 118.6 . .
C148 C147 N65 119(2) . .
C148 C147 H147 120.7 . .
N65 C147 H147 120.7 . .
C147 C148 C149 126.7(19) . .
C147 C148 H148 116.6 . .
C149 C148 H148 116.6 . .
C150 C149 C148 112(2) . .
C150 C149 C154 120.8(19) . .
C148 C149 C154 126.9(17) . .
C149 C150 C151 121(2) . .
C149 C150 H150 119.7 . .
C151 C150 H150 119.7 . .
N65 C151 C150 122(2) . .
N65 C151 H151 119.2 . .
C150 C151 H151 119.2 . .
N66 C152 N68 126.0(13) . .
N66 C152 C139 118.4(15) . .
N68 C152 C139 115.5(15) . .
N67 C153 N66 124.0(16) . .
N67 C153 C144 117.4(13) . .
N66 C153 C144 118.6(15) . .
N67 C154 N68 126.0(18) . .
N67 C154 C149 119.2(16) . .
N68 C154 C149 114.8(17) . .
N69 C155 C156 120.9(18) . .
N69 C155 H155 119.6 . .
C156 C155 H155 119.6 . .
C157 C156 C155 121.2(18) . .
C157 C156 H156 119.4 . .
C155 C156 H156 119.4 . .
C156 C157 C158 118.3(14) . .
C156 C157 C170 121.9(15) . .
C158 C157 C170 119.7(16) . .
C159 C158 C157 118.1(17) . .
C159 C158 H158 120.9 . .
C157 C158 H158 120.9 . .
N69 C159 C158 122.0(17) . .
N69 C159 H159 119.0 . .
C158 C159 H159 119.0 . .
N70 C160 C161 120.7(18) . .
N70 C160 H160 119.6 . .
C161 C160 H160 119.6 . .
C160 C161 C162 119.8(17) . .
C160 C161 H161 120.1 . .
C162 C161 H161 120.1 . .
C163 C162 C161 116.3(14) . .
C163 C162 C171 123.6(13) . .
C161 C162 C171 119.7(13) . .
C162 C163 C164 121.4(13) . .
C162 C163 H163 119.3 . .
C164 C163 H163 119.3 . .
N70 C164 C163 120.8(13) . .
N70 C164 H164 119.6 . .
C163 C164 H164 119.6 . .
C166 C165 N71 123.1(14) . .
C166 C165 H165 118.4 . .
N71 C165 H165 118.4 . .
C165 C166 C167 121.0(15) . .
C165 C166 H166 119.5 . .
C167 C166 H166 119.5 . .
C168 C167 C166 114.4(15) . .
C168 C167 C172 122.6(14) . .
C166 C167 C172 123.0(14) . .
C169 C168 C167 120.6(15) . .
C169 C168 H168 119.7 . .
C167 C168 H168 119.7 . .
C168 C169 N71 123.8(15) . .
C168 C169 H169 118.1 . .
N71 C169 H169 118.1 . .
N74 C170 N72 126.3(14) . .
N74 C170 C157 122.4(14) . .
N72 C170 C157 111.0(15) . .
N73 C171 N72 127.9(13) . .
N73 C171 C162 116.3(13) . .
N72 C171 C162 115.6(13) . .
N74 C172 N73 123.7(13) . .
N74 C172 C167 119.8(12) . .
N73 C172 C167 116.4(12) . .
C202 O201 C210 113(4) . .
O201 C202 C203 108(4) . .
O201 C202 C212 101(4) . .
C203 C202 C212 108(4) . .
O201 C202 H202 113.4 . .
C203 C202 H202 113.4 . .
C212 C202 H202 113.4 . .
C204 C203 C202 119(5) . .
C204 C203 C213 104(5) . .
C202 C203 C213 131(6) . .
C204 C203 Cl21 103(4) . .
C202 C203 Cl21 98(3) . .
C213 C203 Cl21 95(4) . .
C203 C204 C205 96(5) . .
C203 C204 H20A 112.6 . .
C205 C204 H20A 112.6 . .
C203 C204 H20B 112.6 . .
C205 C204 H20B 112.6 . .
H20A C204 H20B 110.1 . .
C204 C205 C211 125(5) . .
C204 C205 H20C 106.0 . .
C211 C205 H20C 106.0 . .
C204 C205 H20D 106.0 . .
C211 C205 H20D 106.0 . .
H20C C205 H20D 106.3 . .
C215 C206 C207 110(5) . .
C215 C206 C211 118(5) . .
C207 C206 C211 109(3) . .
C215 C206 C216 101(4) . .
C207 C206 C216 119(5) . .
C211 C206 C216 101(4) . .
C208 C207 C206 125(4) . .
C208 C207 Br21 117(4) . .
C206 C207 Br21 117(3) . .
C207 C208 C209 126(5) . .
C207 C208 H208 116.9 . .
C209 C208 H208 116.9 . .
O218 C209 C208 109(5) . .
O218 C209 C210 119(6) . .
C208 C209 C210 106(4) . .
O218 C209 H209 107.5 . .
C208 C209 H209 107.5 . .
C210 C209 H209 107.5 . .
O201 C210 C220 105(4) . .
O201 C210 C209 119(4) . .
C220 C210 C209 93(4) . .
O201 C210 C211 99(3) . .
C220 C210 C211 124(5) . .
C209 C210 C211 117(4) . .
C212 C211 C205 108(2) . .
C212 C211 C210 97(4) . .
C205 C211 C210 108(4) . .
C212 C211 C206 116(4) . .
C205 C211 C206 121(4) . .
C210 C211 C206 104(3) . .
C211 C212 C202 100(4) . .
C211 C212 H21A 111.8 . .
C202 C212 H21A 111.8 . .
C211 C212 H21B 111.8 . .
C202 C212 H21B 111.8 . .
H21A C212 H21B 109.5 . .
C203 C213 H21C 109.5 . .
C203 C213 H21D 109.5 . .
H21C C213 H21D 109.5 . .
C203 C213 H21E 109.5 . .
H21C C213 H21E 109.5 . .
H21D C213 H21E 109.5 . .
C206 C215 H21F 109.5 . .
C206 C215 H21G 109.5 . .
H21F C215 H21G 109.5 . .
C206 C215 H21H 109.5 . .
H21F C215 H21H 109.5 . .
H21G C215 H21H 109.5 . .
C206 C216 H21I 109.5 . .
C206 C216 H21J 109.5 . .
H21I C216 H21J 109.5 . .
C206 C216 H21K 109.5 . .
H21I C216 H21K 109.5 . .
H21J C216 H21K 109.5 . .
C219 O218 C209 123(7) . .
O218 C219 H21L 109.5 . .
O218 C219 H21M 109.5 . .
H21L C219 H21M 109.5 . .
O218 C219 H21N 109.5 . .
H21L C219 H21N 109.5 . .
H21M C219 H21N 109.5 . .
C210 C220 H22A 109.5 . .
C210 C220 H22B 109.5 . .
H22A C220 H22B 109.5 . .
C210 C220 H22C 109.5 . .
H22A C220 H22C 109.5 . .
H22B C220 H22C 109.5 . .
C91A C90A C95A 103(3) . .
C91A C90A H90A 111.2 . .
C95A C90A H90A 111.2 . .
C91A C90A H90B 111.2 . .
C95A C90A H90B 111.2 . .
H90A C90A H90B 109.1 . .
C90A C91A C92A 106(3) . .
C90A C91A H91A 110.6 . .
C92A C91A H91A 110.6 . .
C90A C91A H91B 110.6 . .
C92A C91A H91B 110.6 . .
H91A C91A H91B 108.7 . .
C93A C92A C91A 104(3) . .
C93A C92A H92A 110.9 . .
C91A C92A H92A 110.9 . .
C93A C92A H92B 110.9 . .
C91A C92A H92B 110.9 . .
H92A C92A H92B 108.9 . .
C94A C93A C92A 100(3) . .
C94A C93A H93A 111.7 . .
C92A C93A H93A 111.7 . .
C94A C93A H93B 111.7 . .
C92A C93A H93B 111.7 . .
H93A C93A H93B 109.5 . .
C93A C94A C95A 108(3) . .
C93A C94A H94A 110.0 . .
C95A C94A H94A 110.0 . .
C93A C94A H94B 110.0 . .
C95A C94A H94B 110.0 . .
H94A C94A H94B 108.4 . .
C94A C95A C90A 107(4) . .
C94A C95A H95A 110.3 . .
C90A C95A H95A 110.3 . .
C94A C95A H95B 110.3 . .
C90A C95A H95B 110.3 . .
H95A C95A H95B 108.5 . .
C91B C90B C95B 108(3) . .
C91B C90B H90C 110.1 . .
C95B C90B H90C 110.1 . .
C91B C90B H90D 110.1 . .
C95B C90B H90D 110.1 . .
H90C C90B H90D 108.5 . .
C90B C91B C92B 103(3) . .
C90B C91B H91C 111.2 . .
C92B C91B H91C 111.2 . .
C90B C91B H91D 111.2 . .
C92B C91B H91D 111.2 . .
H91C C91B H91D 109.1 . .
C91B C92B C93B 109(4) . .
C91B C92B H92C 109.8 . .
C93B C92B H92C 109.8 . .
C91B C92B H92D 109.8 . .
C93B C92B H92D 109.8 . .
H92C C92B H92D 108.2 . .
C94B C93B C92B 105(3) . .
C94B C93B H93C 110.7 . .
C92B C93B H93C 110.7 . .
C94B C93B H93D 110.7 . .
C92B C93B H93D 110.7 . .
H93C C93B H93D 108.8 . .
C93B C94B C95B 105(3) . .
C93B C94B H94C 110.7 . .
C95B C94B H94C 110.7 . .
C93B C94B H94D 110.7 . .
C95B C94B H94D 110.7 . .
H94C C94B H94D 108.8 . .
C90B C95B C94B 107(3) . .
C90B C95B H95C 110.3 . .
C94B C95B H95C 110.3 . .
C90B C95B H95D 110.3 . .
C94B C95B H95D 110.3 . .
H95C C95B H95D 108.6 . .
C91C C90C C95C 106(3) . .
C91C C90C H90E 110.6 . .
C95C C90C H90E 110.6 . .
C91C C90C H90F 110.6 . .
C95C C90C H90F 110.6 . .
H90E C90C H90F 108.7 . .
C90C C91C C92C 103(3) . .
C90C C91C H91E 111.2 . .
C92C C91C H91E 111.3 . .
C90C C91C H91F 111.3 . .
C92C C91C H91F 111.3 . .
H91E C91C H91F 109.2 . .
C93C C92C C91C 114(4) . .
C93C C92C H92E 108.8 . .
C91C C92C H92E 108.8 . .
C93C C92C H92F 108.8 . .
C91C C92C H92F 108.8 . .
H92E C92C H92F 107.7 . .
C92C C93C C94C 113(3) . .
C92C C93C H93E 109.1 . .
C94C C93C H93E 109.1 . .
C92C C93C H93F 109.1 . .
C94C C93C H93F 109.1 . .
H93E C93C H93F 107.8 . .
C93C C94C C95C 101(3) . .
C93C C94C H94E 111.5 . .
C95C C94C H94E 111.5 . .
C93C C94C H94F 111.5 . .
C95C C94C H94F 111.5 . .
H94E C94C H94F 109.3 . .
C90C C95C C94C 107(3) . .
C90C C95C H95E 110.4 . .
C94C C95C H95E 110.4 . .
C90C C95C H95F 110.4 . .
C94C C95C H95F 110.4 . .
H95E C95C H95F 108.6 . .
C95E C90E C91E 123(3) . .
C95E C90E H90G 106.5 . .
C91E C90E H90G 106.5 . .
C95E C90E H90H 106.5 . .
C91E C90E H90H 106.5 . .
H90G C90E H90H 106.5 . .
C91E C92E C93E 107(3) . .
C91E C92E H92G 110.3 . .
C93E C92E H92G 110.3 . .
C91E C92E H92H 110.3 . .
C93E C92E H92H 110.3 . .
H92G C92E H92H 108.6 . .
C92E C91E C90E 115(3) . .
C92E C91E H91G 108.5 . .
C90E C91E H91G 108.5 . .
C92E C91E H91H 108.5 . .
C90E C91E H91H 108.5 . .
H91G C91E H91H 107.5 . .
C94E C93E C92E 112(4) . .
C94E C93E H93G 109.3 . .
C92E C93E H93G 109.3 . .
C94E C93E H93H 109.3 . .
C92E C93E H93H 109.3 . .
H93G C93E H93H 108.0 . .
C93E C94E C95E 111(3) . .
C93E C94E H94G 109.3 . .
C95E C94E H94G 109.3 . .
C93E C94E H94H 109.3 . .
C95E C94E H94H 109.3 . .
H94G C94E H94H 108.0 . .
C90E C95E C94E 114(3) . .
C90E C95E H95G 108.8 . .
C94E C95E H95G 108.8 . .
C90E C95E H95H 108.8 . .
C94E C95E H95H 108.8 . .
H95G C95E H95H 107.7 . .
C95F C90F C91F 111(4) . .
C95F C90F H90I 109.4 . .
C91F C90F H90I 109.4 . .
C95F C90F H90J 109.4 . .
C91F C90F H90J 109.4 . .
H90I C90F H90J 108.0 . .
C90F C91F C92F 106(3) . .
C90F C91F H91I 110.6 . .
C92F C91F H91I 110.6 . .
C90F C91F H91J 110.6 . .
C92F C91F H91J 110.6 . .
H91I C91F H91J 108.7 . .
C93F C92F C91F 110(4) . .
C93F C92F H92I 109.6 . .
C91F C92F H92I 109.6 . .
C93F C92F H92J 109.6 . .
C91F C92F H92J 109.6 . .
H92I C92F H92J 108.2 . .
C94F C93F C92F 109(4) . .
C94F C93F H93I 109.9 . .
C92F C93F H93I 109.9 . .
C94F C93F H93J 109.9 . .
C92F C93F H93J 109.9 . .
H93I C93F H93J 108.3 . .
C93F C94F C95F 107(3) . .
C93F C94F H94I 110.4 . .
C95F C94F H94I 110.4 . .
C93F C94F H94J 110.4 . .
C95F C94F H94J 110.4 . .
H94I C94F H94J 108.6 . .
C90F C95F C94F 110(4) . .
C90F C95F H95I 109.7 . .
C94F C95F H95I 109.7 . .
C90F C95F H95J 109.7 . .
C94F C95F H95J 109.7 . .
H95I C95F H95J 108.2 . .
C91G C90G C95G 110(3) . .
C91G C90G H90K 109.7 . .
C95G C90G H90K 109.7 . .
C91G C90G H90L 109.7 . .
C95G C90G H90L 109.7 . .
H90K C90G H90L 108.2 . .
C90G C91G C92G 111(3) . .
C90G C91G H91K 109.4 . .
C92G C91G H91K 109.4 . .
C90G C91G H91L 109.4 . .
C92G C91G H91L 109.4 . .
H91K C91G H91L 108.0 . .
C93G C92G C91G 114(3) . .
C93G C92G H92K 108.7 . .
C91G C92G H92K 108.7 . .
C93G C92G H92L 108.7 . .
C91G C92G H92L 108.7 . .
H92K C92G H92L 107.6 . .
C94G C93G C92G 110(3) . .
C94G C93G H93K 109.6 . .
C92G C93G H93K 109.6 . .
C94G C93G H93L 109.6 . .
C92G C93G H93L 109.6 . .
H93K C93G H93L 108.1 . .
C93G C94G C95G 112(3) . .
C93G C94G H94K 109.3 . .
C95G C94G H94K 109.3 . .
C93G C94G H94L 109.3 . .
C95G C94G H94L 109.3 . .
H94K C94G H94L 107.9 . .
C94G C95G C90G 100(3) . .
C94G C95G H95K 111.7 . .
C90G C95G H95K 111.7 . .
C94G C95G H95L 111.7 . .
C90G C95G H95L 111.7 . .
H95K C95G H95L 109.5 . .
C91H C90H C95H 109(3) . .
C91H C90H H90M 109.9 . .
C95H C90H H90M 109.9 . .
C91H C90H H90N 109.9 . .
C95H C90H H90N 109.9 . .
H90M C90H H90N 108.3 . .
C90H C91H C92H 110(4) . .
C90H C91H H91M 109.6 . .
C92H C91H H91M 109.6 . .
C90H C91H H91N 109.6 . .
C92H C91H H91N 109.6 . .
H91M C91H H91N 108.2 . .
C93H C92H C91H 114(3) . .
C93H C92H H92M 108.9 . .
C91H C92H H92M 108.9 . .
C93H C92H H92N 108.9 . .
C91H C92H H92N 108.9 . .
H92M C92H H92N 107.7 . .
C94H C93H C92H 115(3) . .
C94H C93H H93M 108.6 . .
C92H C93H H93M 108.6 . .
C94H C93H H93N 108.6 . .
C92H C93H H93N 108.6 . .
H93M C93H H93N 107.6 . .
C95H C94H C93H 119(3) . .
C95H C94H H94M 107.6 . .
C93H C94H H94M 107.6 . .
C95H C94H H94N 107.6 . .
C93H C94H H94N 107.6 . .
H94M C94H H94N 107.0 . .
C94H C95H C90H 116(3) . .
C94H C95H H95M 108.2 . .
C90H C95H H95M 108.2 . .
C94H C95H H95N 108.2 . .
C90H C95H H95N 108.2 . .
H95M C95H H95N 107.3 . .
C95I C90I C91I 106(4) . .
C95I C90I H90O 110.5 . .
C91I C90I H90O 110.5 . .
C95I C90I H90P 110.5 . .
C91I C90I H90P 110.5 . .
H90O C90I H90P 108.7 . .
C92I C91I C90I 109(3) . .
C92I C91I H91O 109.8 . .
C90I C91I H91O 109.8 . .
C92I C91I H91P 109.8 . .
C90I C91I H91P 109.8 . .
H91O C91I H91P 108.2 . .
C93I C92I C91I 110(3) . .
C93I C92I H92O 109.6 . .
C91I C92I H92O 109.6 . .
C93I C92I H92P 109.6 . .
C91I C92I H92P 109.6 . .
H92O C92I H92P 108.1 . .
C94I C93I C92I 112(4) . .
C94I C93I H93O 109.2 . .
C92I C93I H93O 109.2 . .
C94I C93I H93P 109.2 . .
C92I C93I H93P 109.2 . .
H93O C93I H93P 107.9 . .
C95I C94I C93I 110(3) . .
C95I C94I H94O 109.8 . .
C93I C94I H94O 109.8 . .
C95I C94I H94P 109.8 . .
C93I C94I H94P 109.8 . .
H94O C94I H94P 108.2 . .
C94I C95I C90I 112(3) . .
C94I C95I H95O 109.3 . .
C90I C95I H95O 109.3 . .
C94I C95I H95P 109.3 . .
C90I C95I H95P 109.3 . .
H95O C95I H95P 107.9 . .
C91J C90J C95J 116(4) . .
C91J C90J H90Q 108.4 . .
C95J C90J H90Q 108.4 . .
C91J C90J H90R 108.4 . .
C95J C90J H90R 108.4 . .
H90Q C90J H90R 107.4 . .
C90J C91J C92J 113(3) . .
C90J C91J H91Q 109.0 . .
C92J C91J H91Q 109.0 . .
C90J C91J H91R 109.0 . .
C92J C91J H91R 109.0 . .
H91Q C91J H91R 107.8 . .
C93J C92J C91J 111(4) . .
C93J C92J H92Q 109.5 . .
C91J C92J H92Q 109.5 . .
C93J C92J H92R 109.5 . .
C91J C92J H92R 109.5 . .
H92Q C92J H92R 108.1 . .
C92J C93J C94J 112(4) . .
C92J C93J H93Q 109.3 . .
C94J C93J H93Q 109.3 . .
C92J C93J H93R 109.3 . .
C94J C93J H93R 109.3 . .
H93Q C93J H93R 107.9 . .
C93J C94J C95J 113(3) . .
C93J C94J H94Q 109.0 . .
C95J C94J H94Q 109.0 . .
C93J C94J H94R 109.0 . .
C95J C94J H94R 109.0 . .
H94Q C94J H94R 107.8 . .
C90J C95J C94J 113(4) . .
C90J C95J H95Q 108.9 . .
C94J C95J H95Q 108.9 . .
C90J C95J H95R 108.9 . .
C94J C95J H95R 108.9 . .
H95Q C95J H95R 107.7 . .
C95K C90K C91K 112(4) . .
C95K C90K H90S 109.2 . .
C91K C90K H90S 109.2 . .
C95K C90K H90T 109.2 . .
C91K C90K H90T 109.2 . .
H90S C90K H90T 107.9 . .
C92K C91K C90K 112(3) . .
C92K C91K H91S 109.2 . .
C90K C91K H91S 109.2 . .
C92K C91K H91T 109.2 . .
C90K C91K H91T 109.2 . .
H91S C91K H91T 107.9 . .
C91K C92K C93K 113(4) . .
C91K C92K H92S 109.0 . .
C93K C92K H92S 109.0 . .
C91K C92K H92T 109.0 . .
C93K C92K H92T 109.0 . .
H92S C92K H92T 107.8 . .
C92K C93K C94K 112(4) . .
C92K C93K H93S 109.2 . .
C94K C93K H93S 109.2 . .
C92K C93K H93T 109.2 . .
C94K C93K H93T 109.2 . .
H93S C93K H93T 107.9 . .
C93K C94K C95K 104(4) . .
C93K C94K H94S 110.9 . .
C95K C94K H94S 110.9 . .
C93K C94K H94T 110.9 . .
C95K C94K H94T 110.9 . .
H94S C94K H94T 108.9 . .
C90K C95K C94K 105(4) . .
C90K C95K H95S 110.7 . .
C94K C95K H95S 110.7 . .
C90K C95K H95T 110.7 . .
C94K C95K H95T 110.7 . .
H95S C95K H95T 108.8 . .
C91L C90L C95L 106(4) . .
C91L C90L H90U 110.4 . .
C95L C90L H90U 110.4 . .
C91L C90L H90V 110.4 . .
C95L C90L H90V 110.4 . .
H90U C90L H90V 108.6 . .
C92L C91L C90L 112(4) . .
C92L C91L H91U 109.3 . .
C90L C91L H91U 109.3 . .
C92L C91L H91V 109.3 . .
C90L C91L H91V 109.3 . .
H91U C91L H91V 107.9 . .
C91L C92L C93L 107(3) . .
C91L C92L H92U 110.4 . .
C93L C92L H92U 110.4 . .
C91L C92L H92V 110.4 . .
C93L C92L H92V 110.4 . .
H92U C92L H92V 108.6 . .
C94L C93L C92L 116(4) . .
C94L C93L H93U 108.3 . .
C92L C93L H93U 108.3 . .
C94L C93L H93V 108.3 . .
C92L C93L H93V 108.3 . .
H93U C93L H93V 107.4 . .
C93L C94L C95L 105(4) . .
C93L C94L H94U 110.7 . .
C95L C94L H94U 110.7 . .
C93L C94L H94V 110.7 . .
C95L C94L H94V 110.7 . .
H94U C94L H94V 108.8 . .
C94L C95L C90L 99(3) . .
C94L C95L H95U 112.0 . .
C90L C95L H95U 112.0 . .
C94L C95L H95V 112.0 . .
C90L C95L H95V 112.0 . .
H95U C95L H95V 109.7 . .
C95M C90M C91M 104(3) . .
C95M C90M H90W 110.9 . .
C91M C90M H90W 110.9 . .
C95M C90M H90X 110.9 . .
C91M C90M H90X 110.9 . .
H90W C90M H90X 108.9 . .
C92M C91M C90M 107(4) . .
C92M C91M H91W 110.2 . .
C90M C91M H91W 110.2 . .
C92M C91M H91X 110.2 . .
C90M C91M H91X 110.2 . .
H91W C91M H91X 108.5 . .
C93M C92M C91M 114(4) . .
C93M C92M H92W 108.7 . .
C91M C92M H92W 108.7 . .
C93M C92M H92X 108.7 . .
C91M C92M H92X 108.7 . .
H92W C92M H92X 107.6 . .
C92M C93M C94M 106(4) . .
C92M C93M H93W 110.5 . .
C94M C93M H93W 110.5 . .
C92M C93M H93X 110.5 . .
C94M C93M H93X 110.5 . .
H93W C93M H93X 108.7 . .
C95M C94M C93M 107(4) . .
C95M C94M H94W 110.2 . .
C93M C94M H94W 110.2 . .
C95M C94M H94X 110.2 . .
C93M C94M H94X 110.2 . .
H94W C94M H94X 108.5 . .
C94M C95M C90M 110(4) . .
C94M C95M H95W 109.6 . .
C90M C95M H95W 109.6 . .
C94M C95M H95X 109.6 . .
C90M C95M H95X 109.6 . .
H95W C95M H95X 108.1 . .
C95N C90N C91N 112(4) . .
C95N C90N H90Y 109.2 . .
C91N C90N H90Y 109.2 . .
C95N C90N H90Z 109.2 . .
C91N C90N H90Z 109.2 . .
H90Y C90N H90Z 107.9 . .
C90N C91N C92N 106(4) . .
C90N C91N H91Y 110.5 . .
C92N C91N H91Y 110.5 . .
C90N C91N H91Z 110.5 . .
C92N C91N H91Z 110.5 . .
H91Y C91N H91Z 108.7 . .
C93N C92N C91N 101(3) . .
C93N C92N H92Y 111.6 . .
C91N C92N H92Y 111.6 . .
C93N C92N H92Z 111.6 . .
C91N C92N H92Z 111.6 . .
H92Y C92N H92Z 109.4 . .
C92N C93N C94N 107(4) . .
C92N C93N H93Y 110.4 . .
C94N C93N H93Y 110.4 . .
C92N C93N H93Z 110.4 . .
C94N C93N H93Z 110.4 . .
H93Y C93N H93Z 108.6 . .
C95N C94N C93N 114(4) . .
C95N C94N H94Y 108.7 . .
C93N C94N H94Y 108.7 . .
C95N C94N H94Z 108.7 . .
C93N C94N H94Z 108.7 . .
H94Y C94N H94Z 107.6 . .
C90N C95N C94N 110(4) . .
C90N C95N H95Y 109.6 . .
C94N C95N H95Y 109.6 . .
C90N C95N H95Z 109.6 . .
C94N C95N H95Z 109.6 . .
H95Y C95N H95Z 108.1 . .
C602 C601 Cl60 115(4) . .
C602 C601 H60A 108.6 . .
Cl60 C601 H60A 108.6 . .
C602 C601 H60B 108.6 . .
Cl60 C601 H60B 108.6 . .
H60A C601 H60B 107.6 . .
C601 C602 Cl61 114(4) . .
C601 C602 H60C 108.6 . .
Cl61 C602 H60C 108.6 . .
C601 C602 H60D 108.6 . .
Cl61 C602 H60D 108.6 . .
H60C C602 H60D 107.6 . .
C702 C701 Cl70 122(5) . .
C702 C701 H70A 106.8 . .
Cl70 C701 H70A 106.8 . .
C702 C701 H70B 106.8 . .
Cl70 C701 H70B 106.8 . .
H70A C701 H70B 106.6 . .
C701 C702 Cl71 127(5) . .
C701 C702 H70C 105.6 . .
Cl71 C702 H70C 105.6 . .
C701 C702 H70D 105.6 . .
Cl71 C702 H70D 105.6 . .
H70C C702 H70D 106.1 . .
C802 C801 Cl80 124(5) . .
C802 C801 H80A 106.4 . .
Cl80 C801 H80A 106.4 . .
C802 C801 H80B 106.4 . .
Cl80 C801 H80B 106.4 . .
H80A C801 H80B 106.4 . .
C801 C802 Cl81 121(5) . .
C801 C802 H80C 107.0 . .
Cl81 C802 H80C 107.0 . .
C801 C802 H80D 107.0 . .
Cl81 C802 H80D 107.0 . .
H80C C802 H80D 106.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A N51 2.03(2) .
Zn1A N58 2.048(15) 3
Zn1A I21A 2.527(17) .
Zn1A I22A 2.634(16) .
Zn1B N58 2.00(2) 3
Zn1B N51 2.10(3) .
Zn1B I22B 2.36(3) .
Zn1B I21B 2.49(2) .
Zn2A N53 2.05(4) .
Zn2A N57 2.07(3) .
Zn2A I24A 2.11(3) .
Zn2A I23A 2.64(3) .
Zn2B N57 2.081(19) .
Zn2B N53 2.10(2) .
Zn2B I23B 2.497(13) .
Zn2B I24B 2.683(13) .
Zn3A N63 2.02(2) .
Zn3A N59 2.04(2) .
Zn3A I26A 2.50(2) .
Zn3A I25A 2.51(2) .
Zn3B N59 2.092(17) .
Zn3B N63 2.097(19) .
Zn3B I25B 2.541(15) .
Zn3B I26B 2.566(15) .
Zn4A N65 1.99(2) .
Zn4A N69 2.047(15) .
Zn4A I27A 2.431(13) .
Zn4A I28A 2.566(11) .
Zn4B N65 2.07(2) .
Zn4B N69 2.116(18) .
Zn4B I28B 2.576(11) .
Zn4B I27B 2.81(2) .
Zn5A N70 2.025(17) .
Zn5A N52 2.038(16) 1_556
Zn5A I30A 2.535(16) .
Zn5A I29A 2.652(16) .
Zn5B N70 2.22(2) .
Zn5B N52 2.26(2) 1_556
Zn5B I29B 2.29(3) .
Zn5B I30B 2.59(3) .
Zn6A N64 2.03(2) 3_455
Zn6A N71 2.111(19) .
Zn6A I31A 2.25(2) .
Zn6A I32A 2.89(3) .
Zn6B N71 2.080(18) .
Zn6B N64 2.10(2) 3_455
Zn6B I32B 2.18(3) .
Zn6B I31B 2.84(3) .
N51 C105 1.29(2) .
N51 C101 1.31(3) .
N52 C110 1.28(3) .
N52 C106 1.28(3) .
N52 Zn5A 2.038(16) 1_554
N52 Zn5B 2.26(2) 1_554
N53 C115 1.25(2) .
N53 C111 1.35(3) .
N54 C116 1.34(2) .
N54 C117 1.34(2) .
N55 C117 1.32(2) .
N55 C118 1.32(2) .
N56 C116 1.31(2) .
N56 C118 1.37(2) .
N57 C123 1.26(3) .
N57 C119 1.33(3) .
N58 C124 1.29(2) .
N58 C128 1.35(2) .
N58 Zn1B 2.00(2) 3_445
N58 Zn1A 2.048(15) 3_445
N59 C129 1.283(19) .
N59 C133 1.30(2) .
N60 C134 1.355(19) .
N60 C135 1.355(19) .
N61 C135 1.294(18) .
N61 C136 1.345(17) .
N62 C134 1.299(18) .
N62 C136 1.329(18) .
N63 C141 1.36(2) .
N63 C137 1.41(3) .
N64 C146 1.35(2) .
N64 C142 1.38(2) .
N64 Zn6A 2.03(2) 3_545
N64 Zn6B 2.10(2) 3_545
N65 C151 1.24(3) .
N65 C147 1.41(3) .
N66 C152 1.33(2) .
N66 C153 1.345(18) .
N67 C154 1.30(2) .
N67 C153 1.34(2) .
N68 C152 1.33(2) .
N68 C154 1.36(2) .
N69 C155 1.33(2) .
N69 C159 1.33(3) .
N70 C160 1.33(2) .
N70 C164 1.34(2) .
N71 C169 1.33(2) .
N71 C165 1.35(2) .
N72 C171 1.34(2) .
N72 C170 1.372(19) .
N73 C171 1.32(2) .
N73 C172 1.377(16) .
N74 C170 1.30(2) .
N74 C172 1.326(18) .
C101 C102 1.39(3) .
C101 H101 0.9300 .
C102 C103 1.42(2) .
C102 H102 0.9300 .
C103 C104 1.39(2) .
C103 C116 1.50(2) .
C104 C105 1.37(2) .
C104 H104 0.9300 .
C105 H105 0.9300 .
C106 C107 1.38(2) .
C106 H106 0.9300 .
C107 C108 1.33(3) .
C107 H107 0.9300 .
C108 C109 1.39(3) .
C108 C117 1.48(2) .
C109 C110 1.33(3) .
C109 H109 0.9300 .
C110 H110 0.9300 .
C111 C112 1.27(3) .
C111 H111 0.9300 .
C112 C113 1.37(2) .
C112 H112 0.9300 .
C113 C114 1.35(3) .
C113 C118 1.46(2) .
C114 C115 1.45(3) .
C114 H114 0.9300 .
C115 H115 0.9300 .
C119 C120 1.35(3) .
C119 H119 0.9300 .
C120 C121 1.42(2) .
C120 H120 0.9300 .
C121 C122 1.31(2) .
C121 C134 1.509(19) .
C122 C123 1.41(2) .
C122 H122 0.9300 .
C123 H123 0.9300 .
C124 C125 1.46(2) .
C124 H124 0.9300 .
C125 C126 1.34(2) .
C125 H125 0.9300 .
C126 C127 1.39(2) .
C126 C135 1.523(19) .
C127 C128 1.410(19) .
C127 H127 0.9300 .
C128 H128 0.9300 .
C129 C130 1.403(19) .
C129 H129 0.9300 .
C130 C131 1.38(2) .
C130 H130 0.9300 .
C131 C132 1.36(2) .
C131 C136 1.488(19) .
C132 C133 1.36(2) .
C132 H132 0.9300 .
C133 H133 0.9300 .
C137 C138 1.42(3) .
C137 H137 0.9300 .
C138 C139 1.38(3) .
C138 H138 0.9300 .
C139 C140 1.43(2) .
C139 C152 1.51(2) .
C140 C141 1.37(2) .
C140 H140 0.9300 .
C141 H141 0.9300 .
C142 C143 1.42(3) .
C142 H142 0.9300 .
C143 C144 1.34(2) .
C143 H143 0.9300 .
C144 C145 1.366(19) .
C144 C153 1.44(2) .
C145 C146 1.35(3) .
C145 H145 0.9300 .
C146 H146 0.9300 .
C147 C148 1.33(3) .
C147 H147 0.9300 .
C148 C149 1.38(3) .
C148 H148 0.9300 .
C149 C150 1.37(3) .
C149 C154 1.47(3) .
C150 C151 1.47(3) .
C150 H150 0.9300 .
C151 H151 0.9300 .
C155 C156 1.42(2) .
C155 H155 0.9300 .
C156 C157 1.33(3) .
C156 H156 0.9300 .
C157 C158 1.41(2) .
C157 C170 1.487(19) .
C158 C159 1.41(2) .
C158 H158 0.9300 .
C159 H159 0.9300 .
C160 C161 1.39(3) .
C160 H160 0.9300 .
C161 C162 1.39(2) .
C161 H161 0.9300 .
C162 C163 1.37(2) .
C162 C171 1.491(18) .
C163 C164 1.38(2) .
C163 H163 0.9300 .
C164 H164 0.9300 .
C165 C166 1.30(2) .
C165 H165 0.9300 .
C166 C167 1.423(19) .
C166 H166 0.9300 .
C167 C168 1.39(2) .
C167 C172 1.43(2) .
C168 C169 1.32(2) .
C168 H168 0.9300 .
C169 H169 0.9300 .
O201 C202 1.44(3) .
O201 C210 1.48(3) .
C202 C203 1.52(3) .
C202 C212 1.56(3) .
C202 H202 0.9800 .
C203 C204 1.50(3) .
C203 C213 1.54(3) .
C203 Cl21 1.82(3) .
C204 C205 1.53(3) .
C204 H20A 0.9700 .
C204 H20B 0.9700 .
C205 C211 1.59(3) .
C205 H20C 0.9700 .
C205 H20D 0.9700 .
C206 C215 1.51(3) .
C206 C207 1.55(3) .
C206 C211 1.62(3) .
C206 C216 1.63(3) .
C207 C208 1.35(3) .
C207 Br21 1.90(3) .
C208 C209 1.53(3) .
C208 H208 0.9300 .
C209 O218 1.42(3) .
C209 C210 1.54(3) .
C209 H209 0.9800 .
C210 C220 1.52(3) .
C210 C211 1.61(3) .
C211 C212 1.53(3) .
C212 H21A 0.9700 .
C212 H21B 0.9700 .
C213 H21C 0.9600 .
C213 H21D 0.9600 .
C213 H21E 0.9600 .
C215 H21F 0.9600 .
C215 H21G 0.9600 .
C215 H21H 0.9600 .
C216 H21I 0.9600 .
C216 H21J 0.9600 .
C216 H21K 0.9600 .
O218 C219 1.40(3) .
C219 H21L 0.9600 .
C219 H21M 0.9600 .
C219 H21N 0.9600 .
C220 H22A 0.9600 .
C220 H22B 0.9600 .
C220 H22C 0.9600 .
C90A C91A 1.52(3) .
C90A C95A 1.55(3) .
C90A H90A 0.9700 .
C90A H90B 0.9700 .
C91A C92A 1.56(3) .
C91A H91A 0.9700 .
C91A H91B 0.9700 .
C92A C93A 1.55(3) .
C92A H92A 0.9700 .
C92A H92B 0.9700 .
C93A C94A 1.54(3) .
C93A H93A 0.9700 .
C93A H93B 0.9700 .
C94A C95A 1.55(3) .
C94A H94A 0.9700 .
C94A H94B 0.9700 .
C95A H95A 0.9700 .
C95A H95B 0.9700 .
C90B C91B 1.55(3) .
C90B C95B 1.56(3) .
C90B H90C 0.9700 .
C90B H90D 0.9700 .
C91B C92B 1.55(3) .
C91B H91C 0.9700 .
C91B H91D 0.9700 .
C92B C93B 1.56(3) .
C92B H92C 0.9700 .
C92B H92D 0.9700 .
C93B C94B 1.55(3) .
C93B H93C 0.9700 .
C93B H93D 0.9700 .
C94B C95B 1.58(3) .
C94B H94C 0.9700 .
C94B H94D 0.9700 .
C95B H95C 0.9700 .
C95B H95D 0.9700 .
C90C C91C 1.53(3) .
C90C C95C 1.55(3) .
C90C H90E 0.9700 .
C90C H90F 0.9700 .
C91C C92C 1.53(3) .
C91C H91E 0.9700 .
C91C H91F 0.9700 .
C92C C93C 1.52(3) .
C92C H92E 0.9700 .
C92C H92F 0.9700 .
C93C C94C 1.55(3) .
C93C H93E 0.9700 .
C93C H93F 0.9700 .
C94C C95C 1.56(3) .
C94C H94E 0.9700 .
C94C H94F 0.9700 .
C95C H95E 0.9700 .
C95C H95F 0.9700 .
C90E C95E 1.51(3) .
C90E C91E 1.53(3) .
C90E H90G 0.9700 .
C90E H90H 0.9700 .
C92E C91E 1.50(3) .
C92E C93E 1.55(3) .
C92E H92G 0.9700 .
C92E H92H 0.9700 .
C91E H91G 0.9700 .
C91E H91H 0.9700 .
C93E C94E 1.53(3) .
C93E H93G 0.9700 .
C93E H93H 0.9700 .
C94E C95E 1.53(3) .
C94E H94G 0.9700 .
C94E H94H 0.9700 .
C95E H95G 0.9700 .
C95E H95H 0.9700 .
C90F C95F 1.53(3) .
C90F C91F 1.54(3) .
C90F H90I 0.9700 .
C90F H90J 0.9700 .
C91F C92F 1.55(3) .
C91F H91I 0.9700 .
C91F H91J 0.9700 .
C92F C93F 1.54(3) .
C92F H92I 0.9700 .
C92F H92J 0.9700 .
C93F C94F 1.54(3) .
C93F H93I 0.9700 .
C93F H93J 0.9700 .
C94F C95F 1.55(3) .
C94F H94I 0.9700 .
C94F H94J 0.9700 .
C95F H95I 0.9700 .
C95F H95J 0.9700 .
C90G C91G 1.54(3) .
C90G C95G 1.56(3) .
C90G H90K 0.9700 .
C90G H90L 0.9700 .
C91G C92G 1.55(3) .
C91G H91K 0.9700 .
C91G H91L 0.9700 .
C92G C93G 1.53(3) .
C92G H92K 0.9700 .
C92G H92L 0.9700 .
C93G C94G 1.52(3) .
C93G H93K 0.9700 .
C93G H93L 0.9700 .
C94G C95G 1.54(3) .
C94G H94K 0.9700 .
C94G H94L 0.9700 .
C95G H95K 0.9700 .
C95G H95L 0.9700 .
C90H C91H 1.51(3) .
C90H C95H 1.52(3) .
C90H H90M 0.9700 .
C90H H90N 0.9700 .
C91H C92H 1.52(3) .
C91H H91M 0.9700 .
C91H H91N 0.9700 .
C92H C93H 1.52(3) .
C92H H92M 0.9700 .
C92H H92N 0.9700 .
C93H C94H 1.51(3) .
C93H H93M 0.9700 .
C93H H93N 0.9700 .
C94H C95H 1.50(3) .
C94H H94M 0.9700 .
C94H H94N 0.9700 .
C95H H95M 0.9700 .
C95H H95N 0.9700 .
C90I C95I 1.54(3) .
C90I C91I 1.54(3) .
C90I H90O 0.9700 .
C90I H90P 0.9700 .
C91I C92I 1.54(3) .
C91I H91O 0.9700 .
C91I H91P 0.9700 .
C92I C93I 1.54(3) .
C92I H92O 0.9700 .
C92I H92P 0.9700 .
C93I C94I 1.53(3) .
C93I H93O 0.9700 .
C93I H93P 0.9700 .
C94I C95I 1.52(3) .
C94I H94O 0.9700 .
C94I H94P 0.9700 .
C95I H95O 0.9700 .
C95I H95P 0.9700 .
C90J C91J 1.52(3) .
C90J C95J 1.53(3) .
C90J H90Q 0.9700 .
C90J H90R 0.9700 .
C91J C92J 1.53(3) .
C91J H91Q 0.9700 .
C91J H91R 0.9700 .
C92J C93J 1.53(3) .
C92J H92Q 0.9700 .
C92J H92R 0.9700 .
C93J C94J 1.53(3) .
C93J H93Q 0.9700 .
C93J H93R 0.9700 .
C94J C95J 1.53(3) .
C94J H94Q 0.9700 .
C94J H94R 0.9700 .
C95J H95Q 0.9700 .
C95J H95R 0.9700 .
C90K C95K 1.54(3) .
C90K C91K 1.55(3) .
C90K H90S 0.9700 .
C90K H90T 0.9700 .
C91K C92K 1.52(3) .
C91K H91S 0.9700 .
C91K H91T 0.9700 .
C92K C93K 1.53(3) .
C92K H92S 0.9700 .
C92K H92T 0.9700 .
C93K C94K 1.55(3) .
C93K H93S 0.9700 .
C93K H93T 0.9700 .
C94K C95K 1.57(3) .
C94K H94S 0.9700 .
C94K H94T 0.9700 .
C95K H95S 0.9700 .
C95K H95T 0.9700 .
C90L C91L 1.54(3) .
C90L C95L 1.57(3) .
C90L H90U 0.9700 .
C90L H90V 0.9700 .
C91L C92L 1.54(3) .
C91L H91U 0.9700 .
C91L H91V 0.9700 .
C92L C93L 1.55(3) .
C92L H92U 0.9700 .
C92L H92V 0.9700 .
C93L C94L 1.54(3) .
C93L H93U 0.9700 .
C93L H93V 0.9700 .
C94L C95L 1.56(3) .
C94L H94U 0.9700 .
C94L H94V 0.9700 .
C95L H95U 0.9700 .
C95L H95V 0.9700 .
C90M C95M 1.55(3) .
C90M C91M 1.56(3) .
C90M H90W 0.9700 .
C90M H90X 0.9700 .
C91M C92M 1.53(3) .
C91M H91W 0.9700 .
C91M H91X 0.9700 .
C92M C93M 1.53(3) .
C92M H92W 0.9700 .
C92M H92X 0.9700 .
C93M C94M 1.56(3) .
C93M H93W 0.9700 .
C93M H93X 0.9700 .
C94M C95M 1.53(3) .
C94M H94W 0.9700 .
C94M H94X 0.9700 .
C95M H95W 0.9700 .
C95M H95X 0.9700 .
C90N C95N 1.52(3) .
C90N C91N 1.56(3) .
C90N H90Y 0.9700 .
C90N H90Z 0.9700 .
C91N C92N 1.56(3) .
C91N H91Y 0.9700 .
C91N H91Z 0.9700 .
C92N C93N 1.54(3) .
C92N H92Y 0.9700 .
C92N H92Z 0.9700 .
C93N C94N 1.56(3) .
C93N H93Y 0.9700 .
C93N H93Z 0.9700 .
C94N C95N 1.54(3) .
C94N H94Y 0.9700 .
C94N H94Z 0.9700 .
C95N H95Y 0.9700 .
C95N H95Z 0.9700 .
Cl60 C601 1.77(3) .
C601 C602 1.56(3) .
C601 H60A 0.9700 .
C601 H60B 0.9700 .
Cl61 C602 1.79(3) .
C602 H60C 0.9700 .
C602 H60D 0.9700 .
Cl70 C701 1.76(3) .
C701 C702 1.53(3) .
C701 H70A 0.9700 .
C701 H70B 0.9700 .
Cl71 C702 1.75(3) .
C702 H70C 0.9700 .
C702 H70D 0.9700 .
Cl80 C801 1.76(3) .
C801 C802 1.54(3) .
C801 H80A 0.9700 .
C801 H80B 0.9700 .
Cl81 C802 1.77(3) .
C802 H80C 0.9700 .
C802 H80D 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C101 H101 I22A 0.93 3.17 3.73(2) 120.5 .
C105 H105 I21A 0.93 3.12 3.77(2) 128.5 .
C106 H106 I29A 0.93 3.27 3.905(17) 127.1 1_554
C106 H106 I29B 0.93 3.06 3.68(2) 125.5 1_554
C110 H110 I30A 0.93 3.24 3.83(2) 123.0 1_554
C110 H110 I30B 0.93 3.00 3.66(2) 129.4 1_554
C115 H115 I23A 0.93 3.12 3.77(2) 129.0 .
C115 H115 I23B 0.93 3.08 3.74(2) 128.8 .
C119 H119 I24A 0.93 3.20 3.74(2) 118.5 .
C119 H119 I24B 0.93 3.09 3.72(2) 126.6 .
C123 H123 I23B 0.93 3.26 3.853(18) 123.3 .
C124 H124 I26A 0.93 3.03 3.83(2) 145.7 4_556
C124 H124 I26B 0.93 3.06 3.843(19) 143.3 4_556
C127 H127 I23A 0.93 3.12 3.857(17) 137.3 1_545
C127 H127 I23B 0.93 3.25 3.906(16) 129.4 1_545
C128 H128 I22A 0.93 3.17 3.773(17) 124.5 3_445
C128 H128 I22B 0.93 3.08 3.687(18) 124.3 3_445
C129 H129 I24A 0.93 2.97 3.66(2) 132.5 1_545
C129 H129 I24B 0.93 3.15 3.870(17) 135.4 1_545
C132 H132 I22A 0.93 3.26 3.77(2) 116.6 2_656
C133 H133 I22A 0.93 3.19 3.79(2) 124.2 2_656
C133 H133 I22B 0.93 3.26 3.82(3) 120.9 2_656
C137 H137 I26B 0.93 3.24 3.79(2) 119.9 .
C137 H137 O201 0.93 2.45 3.18(5) 135.9 4_546
C138 H138 Cl21 0.93 2.88 3.68(3) 145.5 4_546
C141 H141 I25A 0.93 3.22 3.812(19) 123.4 .
C141 H141 I25B 0.93 3.16 3.799(18) 127.8 .
C142 H142 I31A 0.93 3.16 3.73(2) 121.8 3_545
C142 H142 I31B 0.93 3.20 3.83(3) 127.2 3_545
C147 H147 I27A 0.93 3.09 3.69(2) 123.4 .
C147 H147 I27B 0.93 3.10 3.76(3) 129.2 .
C148 H148 Cl21 0.93 2.87 3.61(3) 137.7 4_546
C155 H155 I28A 0.93 3.07 3.681(16) 124.4 .
C155 H155 I28B 0.93 3.04 3.717(18) 130.6 .
C159 H159 I27B 0.93 3.18 3.84(2) 130.0 .
C160 H160 I32A 0.93 3.14 3.62(2) 113.8 4_547
C161 H161 I32A 0.93 2.90 3.54(2) 126.5 4_547
C161 H161 I32B 0.93 3.27 3.86(3) 123.1 4_547
C164 H164 I28A 0.93 3.14 3.811(16) 130.8 1_565
C164 H164 I28B 0.93 3.33 3.974(18) 128.5 1_565
C165 H165 I30A 0.93 3.04 3.789(15) 138.4 4_547
C165 H165 I30B 0.93 3.11 3.84(2) 137.7 4_547
C168 H168 I27A 0.93 3.19 3.916(15) 136.8 1_565
C168 H168 I27B 0.93 3.21 3.856(18) 128.2 1_565
C169 H169 I32A 0.93 3.33 3.909(19) 122.5 .
C169 H169 I32B 0.93 3.23 3.783(19) 120.5 .
C204 H20A O218 0.97 2.56 3.26(11) 128.6 .
C219 H21M O201 0.96 2.51 3.15(10) 124.8 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C105 N51 C101 C102 -11(4) .
Zn1A N51 C101 C102 173(2) .
Zn1B N51 C101 C102 174(2) .
N51 C101 C102 C103 15(4) .
C101 C102 C103 C104 -12(3) .
C101 C102 C103 C116 174(2) .
C102 C103 C104 C105 6(3) .
C116 C103 C104 C105 -179.2(16) .
C101 N51 C105 C104 5(3) .
Zn1A N51 C105 C104 -180.0(14) .
Zn1B N51 C105 C104 179.2(15) .
C103 C104 C105 N51 -3(3) .
C110 N52 C106 C107 -2(3) .
Zn5A N52 C106 C107 -174.7(13) 1_554
Zn5B N52 C106 C107 179.0(14) 1_554
N52 C106 C107 C108 7(3) .
C106 C107 C108 C109 -8(3) .
C106 C107 C108 C117 178.0(15) .
C107 C108 C109 C110 5(4) .
C117 C108 C109 C110 179(2) .
C106 N52 C110 C109 -2(4) .
Zn5A N52 C110 C109 172(2) 1_554
Zn5B N52 C110 C109 177(2) 1_554
C108 C109 C110 N52 0(4) .
C115 N53 C111 C112 7(5) .
Zn2A N53 C111 C112 -165(3) .
Zn2B N53 C111 C112 -168(3) .
N53 C111 C112 C113 -14(6) .
C111 C112 C113 C114 9(5) .
C111 C112 C113 C118 -173(3) .
C112 C113 C114 C115 1(4) .
C118 C113 C114 C115 -177(2) .
C111 N53 C115 C114 4(4) .
Zn2A N53 C115 C114 176(2) .
Zn2B N53 C115 C114 -180(2) .
C113 C114 C115 N53 -8(4) .
C118 N56 C116 N54 2(3) .
C118 N56 C116 C103 177.4(14) .
C117 N54 C116 N56 1(2) .
C117 N54 C116 C103 -173.8(13) .
C104 C103 C116 N56 158.8(17) .
C102 C103 C116 N56 -27(3) .
C104 C103 C116 N54 -26(2) .
C102 C103 C116 N54 148.9(18) .
C118 N55 C117 N54 2(2) .
C118 N55 C117 C108 -177.9(14) .
C116 N54 C117 N55 -4(2) .
C116 N54 C117 C108 176.1(13) .
C107 C108 C117 N55 166.2(16) .
C109 C108 C117 N55 -7(3) .
C107 C108 C117 N54 -14(2) .
C109 C108 C117 N54 173.3(18) .
C117 N55 C118 N56 2(2) .
C117 N55 C118 C113 -179.7(15) .
C116 N56 C118 N55 -4(2) .
C116 N56 C118 C113 177.7(15) .
C114 C113 C118 N55 11(3) .
C112 C113 C118 N55 -167(2) .
C114 C113 C118 N56 -171.0(19) .
C112 C113 C118 N56 11(3) .
C123 N57 C119 C120 -8(4) .
Zn2A N57 C119 C120 -179(2) .
Zn2B N57 C119 C120 179(2) .
N57 C119 C120 C121 4(4) .
C119 C120 C121 C122 1(3) .
C119 C120 C121 C134 -178(2) .
C120 C121 C122 C123 -1(3) .
C134 C121 C122 C123 177.5(19) .
C119 N57 C123 C122 8(3) .
Zn2A N57 C123 C122 178(2) .
Zn2B N57 C123 C122 -179.4(18) .
C121 C122 C123 N57 -4(4) .
C128 N58 C124 C125 6(3) .
Zn1B N58 C124 C125 -175.3(17) 3_445
Zn1A N58 C124 C125 -174.3(16) 3_445
N58 C124 C125 C126 -1(3) .
C124 C125 C126 C127 -2(3) .
C124 C125 C126 C135 179.4(17) .
C125 C126 C127 C128 1(3) .
C135 C126 C127 C128 179.1(16) .
C124 N58 C128 C127 -8(3) .
Zn1B N58 C128 C127 173.7(15) 3_445
Zn1A N58 C128 C127 172.8(15) 3_445
C126 C127 C128 N58 4(3) .
C133 N59 C129 C130 2(4) .
Zn3A N59 C129 C130 -179.5(16) .
Zn3B N59 C129 C130 -174.5(14) .
N59 C129 C130 C131 0(3) .
C129 C130 C131 C132 3(3) .
C129 C130 C131 C136 179.6(16) .
C130 C131 C132 C133 -8(4) .
C136 C131 C132 C133 176(2) .
C129 N59 C133 C132 -7(5) .
Zn3A N59 C133 C132 174(3) .
Zn3B N59 C133 C132 169(3) .
C131 C132 C133 N59 10(5) .
C136 N62 C134 N60 -8(3) .
C136 N62 C134 C121 171.3(16) .
C135 N60 C134 N62 4(2) .
C135 N60 C134 C121 -175.3(15) .
C122 C121 C134 N62 -169.3(19) .
C120 C121 C134 N62 9(3) .
C122 C121 C134 N60 10(3) .
C120 C121 C134 N60 -171.1(17) .
C136 N61 C135 N60 -4(3) .
C136 N61 C135 C126 178.9(14) .
C134 N60 C135 N61 2(3) .
C134 N60 C135 C126 179.2(14) .
C125 C126 C135 N61 178.2(18) .
C127 C126 C135 N61 0(3) .
C125 C126 C135 N60 1(3) .
C127 C126 C135 N60 -177.3(18) .
C134 N62 C136 N61 6(3) .
C134 N62 C136 C131 -176.7(15) .
C135 N61 C136 N62 0(3) .
C135 N61 C136 C131 -177.4(15) .
C132 C131 C136 N62 -1(3) .
C130 C131 C136 N62 -177.0(18) .
C132 C131 C136 N61 177(2) .
C130 C131 C136 N61 0(3) .
C141 N63 C137 C138 -4(3) .
Zn3A N63 C137 C138 -173.9(19) .
Zn3B N63 C137 C138 -174.6(18) .
N63 C137 C138 C139 3(3) .
C137 C138 C139 C140 2(3) .
C137 C138 C139 C152 176.8(17) .
C138 C139 C140 C141 -6(2) .
C152 C139 C140 C141 179.3(13) .
C137 N63 C141 C140 0(2) .
Zn3A N63 C141 C140 168.5(13) .
Zn3B N63 C141 C140 170.1(12) .
C139 C140 C141 N63 5(2) .
C146 N64 C142 C143 8(3) .
Zn6A N64 C142 C143 -179.9(14) 3_545
Zn6B N64 C142 C143 -175.7(13) 3_545
N64 C142 C143 C144 -1(3) .
C142 C143 C144 C145 0(3) .
C142 C143 C144 C153 -178.5(16) .
C143 C144 C145 C146 -6(3) .
C153 C144 C145 C146 172(2) .
C142 N64 C146 C145 -15(3) .
Zn6A N64 C146 C145 174(2) 3_545
Zn6B N64 C146 C145 168(2) 3_545
C144 C145 C146 N64 14(4) .
C151 N65 C147 C148 11(3) .
Zn4A N65 C147 C148 -176.8(17) .
Zn4B N65 C147 C148 -171.6(17) .
N65 C147 C148 C149 -5(4) .
C147 C148 C149 C150 -6(3) .
C147 C148 C149 C154 -179(2) .
C148 C149 C150 C151 12(4) .
C154 C149 C150 C151 -175(2) .
C147 N65 C151 C150 -6(4) .
Zn4A N65 C151 C150 -178(2) .
Zn4B N65 C151 C150 177(2) .
C149 C150 C151 N65 -6(5) .
C153 N66 C152 N68 5(2) .
C153 N66 C152 C139 -172.0(12) .
C154 N68 C152 N66 -1(2) .
C154 N68 C152 C139 176.7(13) .
C138 C139 C152 N66 -167.7(16) .
C140 C139 C152 N66 8(2) .
C138 C139 C152 N68 15(2) .
C140 C139 C152 N68 -169.9(13) .
C154 N67 C153 N66 3(2) .
C154 N67 C153 C144 -176.6(14) .
C152 N66 C153 N67 -7(2) .
C152 N66 C153 C144 173.2(13) .
C143 C144 C153 N67 -158.2(16) .
C145 C144 C153 N67 24(2) .
C143 C144 C153 N66 22(2) .
C145 C144 C153 N66 -156.3(19) .
C153 N67 C154 N68 2(2) .
C153 N67 C154 C149 -178.9(14) .
C152 N68 C154 N67 -3(2) .
C152 N68 C154 C149 177.5(14) .
C150 C149 C154 N67 -6(3) .
C148 C149 C154 N67 166.2(19) .
C150 C149 C154 N68 173(2) .
C148 C149 C154 N68 -15(3) .
C159 N69 C155 C156 -4(4) .
Zn4A N69 C155 C156 180(2) .
Zn4B N69 C155 C156 -177(2) .
N69 C155 C156 C157 0(4) .
C155 C156 C157 C158 2(4) .
C155 C156 C157 C170 179(2) .
C156 C157 C158 C159 1(3) .
C170 C157 C158 C159 -176(2) .
C155 N69 C159 C158 8(4) .
Zn4A N69 C159 C158 -176.5(18) .
Zn4B N69 C159 C158 179.9(18) .
C157 C158 C159 N69 -6(4) .
C164 N70 C160 C161 -6(5) .
Zn5A N70 C160 C161 180(3) .
Zn5B N70 C160 C161 -174(3) .
N70 C160 C161 C162 13(5) .
C160 C161 C162 C163 -12(4) .
C160 C161 C162 C171 175(3) .
C161 C162 C163 C164 5(3) .
C171 C162 C163 C164 178.0(17) .
C160 N70 C164 C163 -1(3) .
Zn5A N70 C164 C163 172.6(16) .
Zn5B N70 C164 C163 166.4(17) .
C162 C163 C164 N70 1(3) .
C169 N71 C165 C166 9(3) .
Zn6B N71 C165 C166 -176.8(17) .
Zn6A N71 C165 C166 177.8(18) .
N71 C165 C166 C167 -5(3) .
C165 C166 C167 C168 2(3) .
C165 C166 C167 C172 -177.7(19) .
C166 C167 C168 C169 -3(3) .
C172 C167 C168 C169 176.4(19) .
C167 C168 C169 N71 8(4) .
C165 N71 C169 C168 -11(4) .
Zn6B N71 C169 C168 174.9(19) .
Zn6A N71 C169 C168 -178.0(19) .
C172 N74 C170 N72 -1(3) .
C172 N74 C170 C157 172.5(18) .
C171 N72 C170 N74 0(3) .
C171 N72 C170 C157 -174.0(17) .
C156 C157 C170 N74 177(2) .
C158 C157 C170 N74 -6(3) .
C156 C157 C170 N72 -9(3) .
C158 C157 C170 N72 168.1(18) .
C172 N73 C171 N72 -4(3) .
C172 N73 C171 C162 -178.6(14) .
C170 N72 C171 N73 3(3) .
C170 N72 C171 C162 177.2(16) .
C163 C162 C171 N73 -2(3) .
C161 C162 C171 N73 171(2) .
C163 C162 C171 N72 -176.7(19) .
C161 C162 C171 N72 -4(3) .
C170 N74 C172 N73 -1(3) .
C170 N74 C172 C167 177.3(16) .
C171 N73 C172 N74 3(3) .
C171 N73 C172 C167 -174.9(15) .
C168 C167 C172 N74 -179.4(18) .
C166 C167 C172 N74 0(3) .
C168 C167 C172 N73 -1(3) .
C166 C167 C172 N73 178.0(16) .
C210 O201 C202 C203 -97(5) .
C210 O201 C202 C212 16(6) .
O201 C202 C203 C204 32(6) .
C212 C202 C203 C204 -75(5) .
O201 C202 C203 C213 180(5) .
C212 C202 C203 C213 72(7) .
O201 C202 C203 Cl21 -77(4) .
C212 C202 C203 Cl21 175(4) .
C202 C203 C204 C205 54(6) .
C213 C203 C204 C205 -102(6) .
Cl21 C203 C204 C205 160(4) .
C203 C204 C205 C211 -46(7) .
C215 C206 C207 C208 -119(7) .
C211 C206 C207 C208 12(8) .
C216 C206 C207 C208 126(6) .
C215 C206 C207 Br21 71(6) .
C211 C206 C207 Br21 -158(4) .
C216 C206 C207 Br21 -44(6) .
C206 C207 C208 C209 14(10) .
Br21 C207 C208 C209 -177(4) .
C207 C208 C209 O218 -127(7) .
C207 C208 C209 C210 2(8) .
C202 O201 C210 C220 -112(5) .
C202 O201 C210 C209 146(5) .
C202 O201 C210 C211 17(6) .
O218 C209 C210 O201 -42(7) .
C208 C209 C210 O201 -165(4) .
O218 C209 C210 C220 -151(6) .
C208 C209 C210 C220 86(5) .
O218 C209 C210 C211 78(6) .
C208 C209 C210 C211 -45(6) .
C204 C205 C211 C212 57(7) .
C204 C205 C211 C210 -47(7) .
C204 C205 C211 C206 -166(6) .
O201 C210 C211 C212 -43(4) .
C220 C210 C211 C212 72(5) .
C209 C210 C211 C212 -173(4) .
O201 C210 C211 C205 69(5) .
C220 C210 C211 C205 -177(5) .
C209 C210 C211 C205 -61(5) .
O201 C210 C211 C206 -162(4) .
C220 C210 C211 C206 -47(6) .
C209 C210 C211 C206 68(5) .
C215 C206 C211 C212 -24(6) .
C207 C206 C211 C212 -150(4) .
C216 C206 C211 C212 85(5) .
C215 C206 C211 C205 -158(5) .
C207 C206 C211 C205 76(6) .
C216 C206 C211 C205 -49(6) .
C215 C206 C211 C210 81(5) .
C207 C206 C211 C210 -45(5) .
C216 C206 C211 C210 -171(4) .
C205 C211 C212 C202 -58(5) .
C210 C211 C212 C202 53(4) .
C206 C211 C212 C202 162(4) .
O201 C202 C212 C211 -44(5) .
C203 C202 C212 C211 69(5) .
C208 C209 O218 C219 -171(7) .
C210 C209 O218 C219 67(10) .
C95A C90A C91A C92A 10(7) .
C90A C91A C92A C93A -80(5) .
C91A C92A C93A C94A 68(6) .
C92A C93A C94A C95A 3(8) .
C93A C94A C95A C90A -72(7) .
C91A C90A C95A C94A 60(7) .
C95B C90B C91B C92B 34(7) .
C90B C91B C92B C93B 40(7) .
C91B C92B C93B C94B -82(6) .
C92B C93B C94B C95B 34(7) .
C91B C90B C95B C94B -80(5) .
C93B C94B C95B C90B 37(6) .
C95C C90C C91C C92C -43(6) .
C90C C91C C92C C93C -27(7) .
C91C C92C C93C C94C 70(7) .
C92C C93C C94C C95C -25(8) .
C91C C90C C95C C94C 89(5) .
C93C C94C C95C C90C -44(8) .
C93E C92E C91E C90E -31(7) .
C95E C90E C91E C92E -12(9) .
C91E C92E C93E C94E 68(7) .
C92E C93E C94E C95E -59(9) .
C91E C90E C95E C94E 22(11) .
C93E C94E C95E C90E 13(12) .
C95F C90F C91F C92F 42(11) .
C90F C91F C92F C93F 26(12) .
C91F C92F C93F C94F -75(8) .
C92F C93F C94F C95F 45(12) .
C91F C90F C95F C94F -71(8) .
C93F C94F C95F C90F 22(13) .
C95G C90G C91G C92G 11(9) .
C90G C91G C92G C93G 46(9) .
C91G C92G C93G C94G -43(7) .
C92G C93G C94G C95G -18(8) .
C93G C94G C95G C90G 73(6) .
C91G C90G C95G C94G -67(7) .
C95H C90H C91H C92H 65(7) .
C90H C91H C92H C93H -55(9) .
C91H C92H C93H C94H 7(10) .
C92H C93H C94H C95H 31(10) .
C93H C94H C95H C90H -20(10) .
C91H C90H C95H C94H -27(9) .
C95I C90I C91I C92I 67(8) .
C90I C91I C92I C93I -14(11) .
C91I C92I C93I C94I -49(10) .
C92I C93I C94I C95I 59(9) .
C93I C94I C95I C90I -4(10) .
C91I C90I C95I C94I -57(8) .
C95J C90J C91J C92J -25(13) .
C90J C91J C92J C93J -31(12) .
C91J C92J C93J C94J 65(9) .
C92J C93J C94J C95J -38(10) .
C91J C90J C95J C94J 52(10) .
C93J C94J C95J C90J -18(10) .
C95K C90K C91K C92K -51(7) .
C90K C91K C92K C93K 44(8) .
C91K C92K C93K C94K -53(8) .
C92K C93K C94K C95K 65(7) .
C91K C90K C95K C94K 64(7) .
C93K C94K C95K C90K -69(6) .
C95L C90L C91L C92L 68(6) .
C90L C91L C92L C93L -50(6) .
C91L C92L C93L C94L 49(7) .
C92L C93L C94L C95L -63(7) .
C93L C94L C95L C90L 71(5) .
C91L C90L C95L C94L -76(5) .
C95M C90M C91M C92M -61(6) .
C90M C91M C92M C93M 62(7) .
C91M C92M C93M C94M -59(7) .
C92M C93M C94M C95M 59(6) .
C93M C94M C95M C90M -67(6) .
C91M C90M C95M C94M 67(6) .
C95N C90N C91N C92N -65(7) .
C90N C91N C92N C93N 75(6) .
C91N C92N C93N C94N -71(6) .
C92N C93N C94N C95N 60(8) .
C91N C90N C95N C94N 48(9) .
C93N C94N C95N C90N -46(9) .
Cl60 C601 C602 Cl61 144(7) .
Cl70 C701 C702 Cl71 -114(10) .
Cl80 C801 C802 Cl81 126(11) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.3702 1.4361 -19.7408 0.9384 -0.3319 -0.0956
-14.9691 -2.3427 16.8152 -0.5245 0.7620 0.3797
13.0373 3.7313 -16.6463 0.5530 -0.8036 -0.2202
15.2905 -6.9657 -6.1795 0.0076 -0.0050 -1.0000
-5.4780 0.1315 -18.1889 0.9996 -0.0258 0.0091
-9.1001 -2.4166 -15.7912 0.9568 0.2839 -0.0622
-1.0536 10.0045 -0.0023 0.0096 -0.6833 0.7822
21.9961 0.9982 -9.0012 0.0039 -0.7943 -0.6101
-22.0015 0.0023 9.0010 -0.0050 0.7231 0.6855
-12.0043 3.9977 -13.0073 0.8707 -0.0629 0.5245
-2.0347 3.0069 19.0065 -0.8944 0.0271 0.4422
4.9801 0.0054 18.0076 -0.9810 0.0287 0.0135
-19.9860 -0.0024 -7.0050 0.7394 0.5112 0.4950
19.9924 -0.9983 6.0048 -0.6893 -0.4496 -0.5789
-4.0188 0.0059 20.0073 -0.9007 0.3083 0.2797
-1.0091 -1.9950 20.0081 -0.9581 0.3639 0.0457
15.0326 -7.0029 0.0032 -0.2902 0.0646 -0.9437
-10.9551 -8.0032 2.0013 0.1282 0.9073 -0.2819
9.0495 -9.0050 -3.9986 0.0268 0.3421 -0.9622
10.9571 5.0060 12.0048 -0.8111 -0.5588 0.1738
7.9801 0.0052 17.0075 -0.9915 -0.0678 -0.0781
-13.9821 -0.0041 -13.0067 0.9144 0.2799 0.2781
