#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:05:44 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/46/1554600.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_1554600
loop_
_publ_author_name
'Percástegui, Edmundo G'
'Mosquera, Jesús'
'Ronson, Tanya K.'
'Plajer, Alex J.'
'Kieffer, Marion'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Waterproof architectures through subcomponent self-assembly.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2006
_journal_page_last               2018
_journal_paper_doi               10.1039/c8sc05085f
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety
;
'C408 H264 Co8 N72 Zn6, 16(C1 F3 O3 S1), 16(C6 H6), 11.5(C2 H3 N), 5.75 (H2 O)'
;
_chemical_formula_sum            'C543 H406 Co8 F48 N83.5 O53.75 S16 Zn6'
_chemical_formula_weight         11249.11
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-28 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.300(5)
_cell_length_b                   34.300(5)
_cell_length_c                   27.428(6)
_cell_measurement_reflns_used    52777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6318616223
_cell_measurement_theta_min      1.46961044914
_cell_volume                     32269(10)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            130101
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        22.502
_diffrn_reflns_theta_max         22.502
_diffrn_reflns_theta_min         0.720
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.952391076963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       block
_exptl_crystal_F_000             11525
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2077
_refine_ls_number_reflns         22840
_refine_ls_number_restraints     4280
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1019
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16227
_reflns_number_total             22840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc05085f2.cif
_cod_data_source_block           egp310_sq
_cod_original_cell_volume        32269(11)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C543 H406 Co8 F48 N83.50 O53.75 S16 Zn6'
_cod_database_code               1554600
_shelx_shelxl_version_number     2016/6
_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   0.975
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-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
Co1 Co 0.45549(2) 0.65477(3) 0.04896(3) 0.0802(3) Uani 1 1 d . . . . .
Co2 Co 0.85098(2) 0.45584(2) 0.59566(3) 0.0684(3) Uani 1 1 d . . . . .
Zn1 Zn 0.65133(2) 0.55220(2) 0.32164(2) 0.0726(3) Uani 1 1 d . . . . .
Zn2 Zn 0.750000 0.750000 0.59035(8) 0.0985(6) Uani 1 4 d S T P . .
Zn3 Zn 0.750000 0.750000 0.05604(8) 0.1014(6) Uani 1 4 d S T P . .
N1 N 0.89971(15) 0.42188(14) 0.5725(2) 0.0835(13) Uani 1 1 d . U . . .
N2 N 0.84227(13) 0.45210(11) 0.51856(18) 0.0656(11) Uani 1 1 d . U . . .
N3 N 0.8276(2) 0.45213(19) -0.0251(2) 0.1062(18) Uani 1 1 d . U . . .
N4 N 0.78659(14) 0.47710(14) 0.05128(18) 0.0772(12) Uani 1 1 d . U . . .
N5 N 0.39961(14) 0.67425(17) 0.0696(2) 0.0910(15) Uani 1 1 d . U . . .
N6 N 0.45553(14) 0.64531(15) 0.1263(2) 0.0791(13) Uani 1 1 d . U . . .
N7 N 0.46186(17) 0.63024(17) 0.66851(19) 0.0894(14) Uani 1 1 d . U . . .
N8 N 0.50780(12) 0.61402(12) 0.59298(17) 0.0659(11) Uani 1 1 d . U . . .
N9 N 0.44175(16) 0.59528(17) 0.0397(2) 0.0977(16) Uani 1 1 d . U . . .
N10 N 0.51189(14) 0.62865(15) 0.03930(18) 0.0777(12) Uani 1 1 d . U . . .
N11 N 0.81105(17) 0.41041(13) 0.6097(2) 0.0886(15) Uani 1 1 d . U . . .
N12 N 0.79734(13) 0.48689(11) 0.60907(16) 0.0639(10) Uani 1 1 d . U . . .
N13 N 0.70697(13) 0.53271(13) 0.31185(17) 0.0680(11) Uani 1 1 d . U . . .
N14 N 0.64621(12) 0.56291(13) 0.24889(17) 0.0667(11) Uani 1 1 d . U . . .
N15 N 0.60009(12) 0.58243(12) 0.33264(16) 0.0620(10) Uani 1 1 d . U . . .
N16 N 0.66068(12) 0.55278(11) 0.39563(16) 0.0598(10) Uani 1 1 d . U . . .
N17 N 0.69349(14) 0.76900(14) 0.04996(19) 0.0786(13) Uani 1 1 d . U . . .
N18 N 0.71647(11) 0.70059(11) 0.59600(16) 0.0583(10) Uani 1 1 d . U . . .
C1 C 0.9284(2) 0.4063(2) 0.5994(3) 0.101(2) Uani 1 1 d . U . . .
H1 H 0.926603 0.407149 0.633908 0.121 Uiso 1 1 calc R U . . .
C2 C 0.9613(2) 0.3886(2) 0.5774(3) 0.117(3) Uani 1 1 d . U . . .
H2 H 0.981603 0.378276 0.597122 0.140 Uiso 1 1 calc R U . . .
C3 C 0.9637(2) 0.3863(3) 0.5279(3) 0.127(3) Uani 1 1 d . U . . .
H3 H 0.985425 0.374094 0.512841 0.152 Uiso 1 1 calc R U . . .
C4 C 0.9347(2) 0.4017(2) 0.5002(3) 0.110(2) Uani 1 1 d . U . . .
H4 H 0.935954 0.400550 0.465587 0.132 Uiso 1 1 calc R U . . .
C5 C 0.90274(18) 0.41922(18) 0.5235(3) 0.0839(16) Uani 1 1 d . U . . .
C6 C 0.87074(18) 0.43586(16) 0.4961(2) 0.0783(15) Uani 1 1 d . U . . .
H6 H 0.870836 0.434752 0.461533 0.094 Uiso 1 1 calc R U . . .
C7 C 0.81293(15) 0.46979(14) 0.4890(2) 0.0631(12) Uani 1 1 d . U . . .
C8 C 0.77516(16) 0.45571(15) 0.4894(2) 0.0711(14) Uani 1 1 d . U . . .
H8 H 0.768578 0.434255 0.509686 0.085 Uiso 1 1 calc R U . . .
C9 C 0.74676(16) 0.47280(15) 0.4602(2) 0.0704(14) Uani 1 1 d . U . . .
H9 H 0.720897 0.462900 0.460340 0.084 Uiso 1 1 calc R U . . .
C10 C 0.75639(15) 0.50465(14) 0.4305(2) 0.0638(12) Uani 1 1 d . U . . .
C11 C 0.79376(15) 0.51887(15) 0.4315(2) 0.0651(12) Uani 1 1 d . U . . .
H11 H 0.800315 0.540820 0.411988 0.078 Uiso 1 1 calc R U . . .
C12 C 0.82215(15) 0.50162(15) 0.46043(19) 0.0645(12) Uani 1 1 d . U . . .
H12 H 0.847935 0.511732 0.460572 0.077 Uiso 1 1 calc R U . . .
C13 C 0.8490(3) 0.4395(3) -0.0621(3) 0.151(4) Uani 1 1 d . U . . .
H13 H 0.875232 0.431703 -0.056653 0.181 Uiso 1 1 calc R U . . .
C14 C 0.8335(5) 0.4375(5) -0.1083(4) 0.199(5) Uani 1 1 d . U . . .
H14 H 0.847880 0.425512 -0.133908 0.238 Uiso 1 1 calc R U . . .
C15 C 0.7988(5) 0.4522(6) -0.1171(4) 0.215(6) Uani 1 1 d . U . . .
H15 H 0.788926 0.452606 -0.149433 0.258 Uiso 1 1 calc R U . . .
C16 C 0.7757(3) 0.4676(4) -0.0779(3) 0.175(4) Uani 1 1 d . U . . .
H16 H 0.750607 0.478440 -0.083618 0.211 Uiso 1 1 calc R U . . .
C17 C 0.7911(3) 0.4660(3) -0.0328(3) 0.114(2) Uani 1 1 d . U . . .
C18 C 0.7707(2) 0.4788(2) 0.0106(3) 0.0959(19) Uani 1 1 d . U . . .
H18 H 0.744857 0.488670 0.008012 0.115 Uiso 1 1 calc R U . . .
C19 C 0.76636(17) 0.49059(17) 0.0942(2) 0.0727(14) Uani 1 1 d . U . . .
C20 C 0.76375(18) 0.53018(17) 0.1030(2) 0.0757(14) Uani 1 1 d . U . . .
H20 H 0.774619 0.548305 0.080583 0.091 Uiso 1 1 calc R U . . .
C21 C 0.74513(18) 0.54316(17) 0.1448(2) 0.0779(15) Uani 1 1 d . U . . .
H21 H 0.743494 0.570367 0.150884 0.093 Uiso 1 1 calc R U . . .
C22 C 0.72902(17) 0.51755(17) 0.1774(2) 0.0711(13) Uani 1 1 d . U . . .
C23 C 0.73238(18) 0.47834(18) 0.1681(2) 0.0795(15) Uani 1 1 d . U . . .
H23 H 0.721577 0.460245 0.190579 0.095 Uiso 1 1 calc R U . . .
C24 C 0.75118(18) 0.46437(17) 0.1266(2) 0.0792(15) Uani 1 1 d . U . . .
H24 H 0.753402 0.437140 0.120915 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3721(2) 0.6902(2) 0.0413(3) 0.110(2) Uani 1 1 d . U . . .
H25 H 0.375846 0.691641 0.007002 0.132 Uiso 1 1 calc R U . . .
C26 C 0.3375(3) 0.7049(3) 0.0622(4) 0.137(3) Uani 1 1 d . U . . .
H26 H 0.318052 0.715508 0.041381 0.165 Uiso 1 1 calc R U . . .
C27 C 0.3311(3) 0.7044(4) 0.1098(5) 0.152(4) Uani 1 1 d . U . . .
H27 H 0.307952 0.714973 0.123288 0.182 Uiso 1 1 calc R U . . .
C28 C 0.3592(2) 0.6880(3) 0.1390(4) 0.136(3) Uani 1 1 d . U . . .
H28 H 0.355746 0.686949 0.173328 0.163 Uiso 1 1 calc R U . . .
C29 C 0.3927(2) 0.6730(2) 0.1176(3) 0.103(2) Uani 1 1 d . U . . .
C30 C 0.4249(2) 0.6567(2) 0.1468(3) 0.0955(19) Uani 1 1 d . U . . .
H30 H 0.422418 0.654851 0.181184 0.115 Uiso 1 1 calc R U . . .
C31 C 0.48664(15) 0.63177(17) 0.1575(2) 0.0718(14) Uani 1 1 d . U . . .
C32 C 0.49560(18) 0.59235(18) 0.1600(3) 0.0869(17) Uani 1 1 d . U . . .
H32 H 0.480700 0.573893 0.142159 0.104 Uiso 1 1 calc R U . . .
C33 C 0.52624(17) 0.58018(18) 0.1887(2) 0.0807(16) Uani 1 1 d . U . . .
H33 H 0.532182 0.553167 0.190621 0.097 Uiso 1 1 calc R U . . .
C34 C 0.54864(15) 0.60663(16) 0.2150(2) 0.0674(13) Uani 1 1 d . U . . .
C35 C 0.53926(16) 0.64579(16) 0.2115(2) 0.0722(14) Uani 1 1 d . U . . .
H35 H 0.554085 0.664325 0.229312 0.087 Uiso 1 1 calc R U . . .
C36 C 0.50844(17) 0.65870(18) 0.1822(2) 0.0745(15) Uani 1 1 d . U . . .
H36 H 0.502752 0.685717 0.179499 0.089 Uiso 1 1 calc R U . . .
C37 C 0.4369(3) 0.6370(3) 0.7052(3) 0.125(3) Uani 1 1 d . U . . .
H37 H 0.413977 0.651847 0.699774 0.150 Uiso 1 1 calc R U . . .
C38 C 0.4451(4) 0.6218(5) 0.7517(4) 0.176(4) Uani 1 1 d . U . . .
H38 H 0.427214 0.626533 0.777477 0.211 Uiso 1 1 calc R U . . .
C39 C 0.4774(5) 0.6009(5) 0.7607(4) 0.193(5) Uani 1 1 d . U . . .
H39 H 0.483554 0.592387 0.792785 0.232 Uiso 1 1 calc R U . . .
C40 C 0.5013(4) 0.5921(3) 0.7215(3) 0.161(4) Uani 1 1 d . U . . .
H40 H 0.522435 0.574570 0.725564 0.193 Uiso 1 1 calc R U . . .
C41 C 0.4944(3) 0.6087(2) 0.6768(2) 0.101(2) Uani 1 1 d . U . . .
C42 C 0.5185(2) 0.60111(19) 0.6346(2) 0.0867(16) Uani 1 1 d . U . . .
H42 H 0.542014 0.586690 0.637742 0.104 Uiso 1 1 calc R U . . .
C43 C 0.53089(14) 0.60554(14) 0.5504(2) 0.0616(12) Uani 1 1 d . U . . .
C44 C 0.56410(15) 0.62759(15) 0.5409(2) 0.0639(12) Uani 1 1 d . U . . .
H44 H 0.571894 0.647668 0.562668 0.077 Uiso 1 1 calc R U . . .
C45 C 0.58555(14) 0.61996(14) 0.4995(2) 0.0630(12) Uani 1 1 d . U . . .
H45 H 0.608206 0.635021 0.493031 0.076 Uiso 1 1 calc R U . . .
C46 C 0.57483(14) 0.59070(14) 0.46692(19) 0.0604(11) Uani 1 1 d . U . . .
C47 C 0.54122(16) 0.57018(16) 0.4776(2) 0.0728(14) Uani 1 1 d . U . . .
H47 H 0.532924 0.550337 0.455821 0.087 Uiso 1 1 calc R U . . .
C48 C 0.51939(16) 0.57734(16) 0.5186(2) 0.0739(14) Uani 1 1 d . U . . .
H48 H 0.496375 0.562716 0.524645 0.089 Uiso 1 1 calc R U . . .
C49 C 0.4062(2) 0.5789(3) 0.0390(4) 0.129(3) Uani 1 1 d . U . . .
H49 H 0.383860 0.595156 0.039492 0.155 Uiso 1 1 calc R U . . .
C50 C 0.4014(3) 0.5392(3) 0.0376(5) 0.152(4) Uani 1 1 d . U . . .
H50 H 0.375907 0.528450 0.036681 0.183 Uiso 1 1 calc R U . . .
C51 C 0.4325(3) 0.5157(3) 0.0376(4) 0.145(4) Uani 1 1 d . U . . .
H51 H 0.429286 0.488213 0.037402 0.174 Uiso 1 1 calc R U . . .
C52 C 0.4698(2) 0.5323(2) 0.0378(3) 0.117(3) Uani 1 1 d . U . . .
H52 H 0.492432 0.516268 0.037732 0.141 Uiso 1 1 calc R U . . .
C53 C 0.4730(2) 0.5716(2) 0.0383(3) 0.0936(18) Uani 1 1 d . U . . .
C54 C 0.51051(19) 0.59185(19) 0.0389(2) 0.0812(15) Uani 1 1 d . U . . .
H54 H 0.534025 0.577215 0.039021 0.097 Uiso 1 1 calc R U . . .
C55 C 0.54910(16) 0.64720(17) 0.0406(2) 0.0749(14) Uani 1 1 d . U . . .
C56 C 0.56141(18) 0.67042(18) 0.0020(2) 0.0799(15) Uani 1 1 d . U . . .
H56 H 0.545493 0.673346 -0.026064 0.096 Uiso 1 1 calc R U . . .
C57 C 0.59717(17) 0.68935(18) 0.0049(2) 0.0807(15) Uani 1 1 d . U . . .
H57 H 0.605346 0.705374 -0.021443 0.097 Uiso 1 1 calc R U . . .
C58 C 0.62142(17) 0.68539(17) 0.0456(2) 0.0792(15) Uani 1 1 d . U . . .
C59 C 0.57232(17) 0.64352(18) 0.0817(2) 0.0799(16) Uani 1 1 d . U . . .
H59 H 0.563631 0.628143 0.108365 0.096 Uiso 1 1 calc R U . . .
C60 C 0.60789(17) 0.66201(17) 0.0841(2) 0.0792(15) Uani 1 1 d . U . . .
H60 H 0.623602 0.658894 0.112317 0.095 Uiso 1 1 calc R U . . .
C61 C 0.8181(3) 0.37194(18) 0.6111(3) 0.114(2) Uani 1 1 d . U . . .
H61 H 0.843709 0.362834 0.604630 0.136 Uiso 1 1 calc R U . . .
C62 C 0.7888(3) 0.3448(2) 0.6217(4) 0.146(4) Uani 1 1 d . U . . .
H62 H 0.794890 0.317866 0.623807 0.175 Uiso 1 1 calc R U . . .
C63 C 0.7511(3) 0.3576(2) 0.6292(5) 0.151(4) Uani 1 1 d . U . . .
H63 H 0.730639 0.339562 0.635636 0.181 Uiso 1 1 calc R U . . .
C64 C 0.7438(3) 0.39709(19) 0.6272(4) 0.123(3) Uani 1 1 d . U . . .
H64 H 0.718163 0.406971 0.631560 0.147 Uiso 1 1 calc R U . . .
C65 C 0.7751(2) 0.42228(16) 0.6184(3) 0.0888(18) Uani 1 1 d . U . . .
C66 C 0.76863(18) 0.46507(15) 0.6171(2) 0.0782(16) Uani 1 1 d . U . . .
H66 H 0.743374 0.475687 0.622212 0.094 Uiso 1 1 calc R U . . .
C67 C 0.78997(14) 0.52809(13) 0.6065(2) 0.0583(11) Uani 1 1 d . U . . .
C68 C 0.77228(14) 0.54355(13) 0.5662(2) 0.0612(12) Uani 1 1 d . U . . .
H68 H 0.764179 0.526968 0.540360 0.073 Uiso 1 1 calc R U . . .
C69 C 0.76617(14) 0.58359(13) 0.5630(2) 0.0612(12) Uani 1 1 d . U . . .
H69 H 0.754219 0.594197 0.534734 0.073 Uiso 1 1 calc R U . . .
C70 C 0.77726(13) 0.60806(13) 0.6004(2) 0.0578(11) Uani 1 1 d . U . . .
C71 C 0.79570(15) 0.59219(14) 0.6399(2) 0.0655(13) Uani 1 1 d . U . . .
H71 H 0.804117 0.608854 0.665454 0.079 Uiso 1 1 calc R U . . .
C72 C 0.80252(16) 0.55215(14) 0.6437(2) 0.0668(13) Uani 1 1 d . U . . .
H72 H 0.815551 0.541686 0.671290 0.080 Uiso 1 1 calc R U . . .
C73 C 0.72585(15) 0.52211(14) 0.3971(2) 0.0649(12) Uani 1 1 d . U . . .
C74 C 0.73238(16) 0.51975(15) 0.3477(2) 0.0680(13) Uani 1 1 d . U . . .
C75 C 0.76631(19) 0.5028(2) 0.3241(2) 0.0843(17) Uani 1 1 d . U . . .
H75 H 0.788499 0.492059 0.339954 0.101 Uiso 1 1 calc R U . . .
C76 C 0.76047(18) 0.50506(18) 0.2762(2) 0.0833(16) Uani 1 1 d . U . . .
H76 H 0.777816 0.495948 0.251726 0.100 Uiso 1 1 calc R U . . .
C77 C 0.72362(16) 0.52355(16) 0.2678(2) 0.0712(13) Uani 1 1 d . U . . .
C78 C 0.70749(16) 0.53158(16) 0.2217(2) 0.0716(13) Uani 1 1 d . U . . .
C79 C 0.67211(17) 0.55049(16) 0.2130(2) 0.0703(13) Uani 1 1 d . U . . .
C80 C 0.65605(18) 0.55925(18) 0.1661(2) 0.0776(15) Uani 1 1 d . U . . .
H80 H 0.668058 0.554158 0.135507 0.093 Uiso 1 1 calc R U . . .
C81 C 0.62088(18) 0.57599(18) 0.1728(2) 0.0765(15) Uani 1 1 d . U . . .
H81 H 0.603528 0.584751 0.148181 0.092 Uiso 1 1 calc R U . . .
C82 C 0.61476(15) 0.57799(16) 0.2246(2) 0.0686(13) Uani 1 1 d . U . . .
C83 C 0.58073(15) 0.59295(15) 0.2476(2) 0.0660(12) Uani 1 1 d . U . . .
C84 C 0.57484(15) 0.59541(15) 0.2972(2) 0.0642(12) Uani 1 1 d . U . . .
C85 C 0.54032(16) 0.61057(17) 0.3204(2) 0.0717(14) Uani 1 1 d . U . . .
H85 H 0.518226 0.621136 0.304270 0.086 Uiso 1 1 calc R U . . .
C86 C 0.54477(15) 0.60719(16) 0.3690(2) 0.0704(13) Uani 1 1 d . U . . .
H86 H 0.526703 0.615053 0.393337 0.084 Uiso 1 1 calc R U . . .
C87 C 0.58215(14) 0.58938(14) 0.3769(2) 0.0627(12) Uani 1 1 d . U . . .
C88 C 0.59831(14) 0.58201(14) 0.42333(19) 0.0606(11) Uani 1 1 d . U . . .
C89 C 0.63569(14) 0.56601(13) 0.43134(19) 0.0583(11) Uani 1 1 d . U . . .
C90 C 0.65263(14) 0.55979(14) 0.4787(2) 0.0603(12) Uani 1 1 d . U . . .
H90 H 0.641261 0.566324 0.509183 0.072 Uiso 1 1 calc R U . . .
C91 C 0.68762(14) 0.54299(14) 0.4716(2) 0.0617(12) Uani 1 1 d . U . . .
H91 H 0.705602 0.535486 0.496211 0.074 Uiso 1 1 calc R U . . .
C92 C 0.69277(14) 0.53847(13) 0.41972(19) 0.0592(11) Uani 1 1 d . U . . .
C93 C 0.66017(17) 0.70495(18) 0.0482(2) 0.0793(15) Uani 1 1 d . U . . .
C94 C 0.66060(17) 0.74584(18) 0.0483(2) 0.0797(15) Uani 1 1 d . U . . .
C95 C 0.62709(18) 0.77050(18) 0.0474(3) 0.0896(18) Uani 1 1 d . U . . .
H95 H 0.600749 0.761956 0.046809 0.108 Uiso 1 1 calc R U . . .
C96 C 0.63888(18) 0.80742(19) 0.0476(3) 0.0892(18) Uani 1 1 d . U . . .
H96 H 0.622608 0.829826 0.046898 0.107 Uiso 1 1 calc R U . . .
C97 C 0.68081(17) 0.80722(17) 0.0491(2) 0.0779(15) Uani 1 1 d . U . . .
C98 C 0.76930(13) 0.65138(13) 0.5978(2) 0.0602(12) Uani 1 1 d . U . . .
C99 C 0.72973(14) 0.66275(13) 0.5966(2) 0.0606(12) Uani 1 1 d . U . . .
C100 C 0.69717(15) 0.63666(14) 0.5984(2) 0.0706(15) Uani 1 1 d . U . . .
H100 H 0.698310 0.608999 0.599576 0.085 Uiso 1 1 calc R U . . .
C101 C 0.66469(14) 0.65857(14) 0.5980(2) 0.0693(15) Uani 1 1 d . U . . .
H101 H 0.638608 0.649269 0.598194 0.083 Uiso 1 1 calc R U . . .
C102 C 0.67674(13) 0.69871(14) 0.5972(2) 0.0609(12) Uani 1 1 d . U . . .
C107 C 0.5228(4) 0.5099(4) 0.2949(4) 0.123(4) Uani 0.5 1 d G U P A 1
H107 H 0.540112 0.511419 0.267972 0.147 Uiso 0.5 1 calc R U P A 1
C108 C 0.4836(4) 0.5190(4) 0.2888(4) 0.137(4) Uani 0.5 1 d G U P A 1
H108 H 0.474125 0.526682 0.257748 0.165 Uiso 0.5 1 calc R U P A 1
C109 C 0.4582(3) 0.5167(4) 0.3283(5) 0.140(4) Uani 0.5 1 d G U P A 1
H109 H 0.431413 0.522910 0.324105 0.169 Uiso 0.5 1 calc R U P A 1
C110 C 0.4720(4) 0.5054(4) 0.3737(4) 0.128(4) Uani 0.5 1 d G U P A 1
H110 H 0.454688 0.503875 0.400686 0.154 Uiso 0.5 1 calc R U P A 1
C111 C 0.5112(4) 0.4963(5) 0.3798(4) 0.116(4) Uani 0.5 1 d G U P A 1
H111 H 0.520676 0.488611 0.410910 0.139 Uiso 0.5 1 calc R U P A 1
C112 C 0.5366(3) 0.4986(5) 0.3404(5) 0.118(4) Uani 0.5 1 d G U P A 1
H112 H 0.563388 0.492383 0.344554 0.142 Uiso 0.5 1 calc R U P A 1
C207 C 0.5238(14) 0.5029(18) 0.2786(19) 0.127(7) Uiso 0.125 1 d G U P B 2
H207 H 0.543900 0.507671 0.255446 0.152 Uiso 0.125 1 calc R U P B 2
C208 C 0.4864(16) 0.4936(16) 0.2628(15) 0.132(8) Uiso 0.125 1 d G U P B 2
H208 H 0.480990 0.492018 0.228875 0.158 Uiso 0.125 1 calc R U P B 2
C209 C 0.4571(13) 0.4867(17) 0.2966(19) 0.135(8) Uiso 0.125 1 d G U P B 2
H209 H 0.431528 0.480357 0.285794 0.162 Uiso 0.125 1 calc R U P B 2
C210 C 0.4651(15) 0.4891(17) 0.3462(17) 0.131(6) Uiso 0.125 1 d G U P B 2
H210 H 0.444976 0.484348 0.369285 0.157 Uiso 0.125 1 calc R U P B 2
C211 C 0.5024(17) 0.498(2) 0.3620(15) 0.122(6) Uiso 0.125 1 d G U P B 2
H211 H 0.507886 0.500002 0.395856 0.146 Uiso 0.125 1 calc R U P B 2
C212 C 0.5318(13) 0.505(2) 0.328(2) 0.118(6) Uiso 0.125 1 d G U P B 2
H212 H 0.557348 0.511663 0.338938 0.142 Uiso 0.125 1 calc R U P B 2
C113 C 0.1591(4) 0.5705(3) 0.7144(5) 0.130(5) Uani 0.5 1 d G U P C 1
H113 H 0.161219 0.542945 0.712777 0.157 Uiso 0.5 1 calc R U P C 1
C114 C 0.1912(3) 0.5928(3) 0.7278(4) 0.125(5) Uani 0.5 1 d G U P C 1
H114 H 0.215250 0.580498 0.735309 0.150 Uiso 0.5 1 calc R U P C 1
C115 C 0.1881(4) 0.6332(3) 0.7301(5) 0.144(6) Uani 0.5 1 d G U P C 1
H115 H 0.210039 0.648447 0.739258 0.173 Uiso 0.5 1 calc R U P C 1
C116 C 0.1529(5) 0.6513(3) 0.7191(5) 0.158(7) Uani 0.5 1 d G U P C 1
H116 H 0.150799 0.678843 0.720676 0.190 Uiso 0.5 1 calc R U P C 1
C117 C 0.1208(4) 0.6289(5) 0.7057(6) 0.186(8) Uani 0.5 1 d G U P C 1
H117 H 0.096768 0.641290 0.698144 0.223 Uiso 0.5 1 calc R U P C 1
C118 C 0.1239(3) 0.5886(5) 0.7033(6) 0.180(7) Uani 0.5 1 d G U P C 1
H118 H 0.101977 0.573341 0.694194 0.216 Uiso 0.5 1 calc R U P C 1
C119 C 0.7771(2) 0.6528(2) 0.1790(2) 0.104(3) Uani 0.647(3) 1 d G U P D 1
H119 H 0.784563 0.663614 0.148450 0.125 Uiso 0.647(3) 1 calc R U P D 1
C120 C 0.7379(2) 0.6499(2) 0.1911(3) 0.109(3) Uani 0.647(3) 1 d G U P D 1
H120 H 0.718524 0.658608 0.168920 0.131 Uiso 0.647(3) 1 calc R U P D 1
C121 C 0.7270(2) 0.6341(2) 0.2358(3) 0.115(3) Uani 0.647(3) 1 d G U P D 1
H121 H 0.700197 0.632055 0.244090 0.138 Uiso 0.647(3) 1 calc R U P D 1
C122 C 0.7554(3) 0.6213(2) 0.2683(2) 0.114(3) Uani 0.647(3) 1 d G U P D 1
H122 H 0.747910 0.610506 0.298790 0.137 Uiso 0.647(3) 1 calc R U P D 1
C123 C 0.7946(2) 0.6243(2) 0.2561(3) 0.109(3) Uani 0.647(3) 1 d G U P D 1
H123 H 0.813950 0.615511 0.278322 0.130 Uiso 0.647(3) 1 calc R U P D 1
C124 C 0.80547(19) 0.6400(3) 0.2115(3) 0.107(3) Uani 0.647(3) 1 d G U P D 1
H124 H 0.832277 0.642065 0.203152 0.129 Uiso 0.647(3) 1 calc R U P D 1
C220 C 0.7868(9) 0.6110(8) 0.2797(10) 0.118(7) Uiso 0.195(3) 1 d G U P E 2
H220 H 0.778704 0.593507 0.304639 0.142 Uiso 0.195(3) 1 calc R U P E 2
C221 C 0.8220(8) 0.6308(9) 0.2841(9) 0.125(8) Uiso 0.195(3) 1 d G U P E 2
H221 H 0.837926 0.626863 0.311968 0.150 Uiso 0.195(3) 1 calc R U P E 2
C222 C 0.8338(7) 0.6564(9) 0.2477(11) 0.119(6) Uiso 0.195(3) 1 d G U P E 2
H222 H 0.857812 0.669936 0.250660 0.143 Uiso 0.195(3) 1 calc R U P E 2
C223 C 0.8104(9) 0.6622(9) 0.2069(10) 0.117(5) Uiso 0.195(3) 1 d G U P E 2
H223 H 0.818478 0.679651 0.182022 0.140 Uiso 0.195(3) 1 calc R U P E 2
C224 C 0.7752(8) 0.6424(9) 0.2026(9) 0.113(5) Uiso 0.195(3) 1 d G U P E 2
H224 H 0.759256 0.646296 0.174692 0.136 Uiso 0.195(3) 1 calc R U P E 2
C219 C 0.7634(7) 0.6168(9) 0.2390(11) 0.112(5) Uiso 0.195(3) 1 d G U P E 2
H219 H 0.739369 0.603223 0.235999 0.134 Uiso 0.195(3) 1 calc R U P E 2
C319 C 0.8218(9) 0.6417(10) 0.2305(13) 0.108(6) Uiso 0.158(3) 1 d G U P F 3
H319 H 0.838989 0.627239 0.250741 0.130 Uiso 0.158(3) 1 calc R U P F 3
C320 C 0.7839(10) 0.6288(9) 0.2229(14) 0.108(4) Uiso 0.158(3) 1 d G U P F 3
H320 H 0.775118 0.605514 0.238064 0.129 Uiso 0.158(3) 1 calc R U P F 3
C321 C 0.7588(8) 0.6500(11) 0.1932(14) 0.111(5) Uiso 0.158(3) 1 d G U P F 3
H321 H 0.732886 0.641205 0.188095 0.133 Uiso 0.158(3) 1 calc R U P F 3
C322 C 0.7717(10) 0.6841(11) 0.1711(13) 0.120(6) Uiso 0.158(3) 1 d G U P F 3
H322 H 0.754522 0.698623 0.150803 0.143 Uiso 0.158(3) 1 calc R U P F 3
C323 C 0.8096(11) 0.6970(9) 0.1786(13) 0.123(8) Uiso 0.158(3) 1 d G U P F 3
H323 H 0.818393 0.720349 0.163480 0.147 Uiso 0.158(3) 1 calc R U P F 3
C324 C 0.8347(8) 0.6758(10) 0.2083(14) 0.118(7) Uiso 0.158(3) 1 d G U P F 3
H324 H 0.860626 0.684657 0.213449 0.141 Uiso 0.158(3) 1 calc R U P F 3
C125 C 0.68412(18) 0.6744(2) 0.4580(3) 0.121(3) Uani 0.75 1 d G U P G 1
H125 H 0.703759 0.667925 0.481042 0.145 Uiso 0.75 1 calc R U P G 1
C126 C 0.6585(2) 0.7049(2) 0.4675(2) 0.106(3) Uani 0.75 1 d G U P G 1
H126 H 0.660709 0.719286 0.497005 0.127 Uiso 0.75 1 calc R U P G 1
C127 C 0.62981(17) 0.71447(19) 0.4338(3) 0.104(2) Uani 0.75 1 d G U P G 1
H127 H 0.612333 0.735318 0.440290 0.125 Uiso 0.75 1 calc R U P G 1
C128 C 0.62665(18) 0.6935(2) 0.3906(2) 0.113(3) Uani 0.75 1 d G U P G 1
H128 H 0.607007 0.699990 0.367610 0.136 Uiso 0.75 1 calc R U P G 1
C129 C 0.6522(2) 0.6630(2) 0.3812(2) 0.129(3) Uani 0.75 1 d G U P G 1
H129 H 0.650056 0.648629 0.351646 0.154 Uiso 0.75 1 calc R U P G 1
C130 C 0.6810(2) 0.65345(18) 0.4148(3) 0.131(3) Uani 0.75 1 d G U P G 1
H130 H 0.698433 0.632596 0.408361 0.158 Uiso 0.75 1 calc R U P G 1
C131 C 0.7959(2) 0.3621(3) 0.4503(4) 0.169(5) Uani 0.75 1 d G U P . .
H131 H 0.771522 0.374220 0.444062 0.203 Uiso 0.75 1 calc R U P . .
C132 C 0.8267(3) 0.3670(3) 0.4178(4) 0.160(5) Uani 0.75 1 d G U P . .
H132 H 0.823269 0.382497 0.389439 0.192 Uiso 0.75 1 calc R U P . .
C133 C 0.8623(3) 0.3492(3) 0.4269(4) 0.144(4) Uani 0.75 1 d G U P . .
H133 H 0.883356 0.352597 0.404747 0.172 Uiso 0.75 1 calc R U P . .
C134 C 0.8673(2) 0.3266(3) 0.4685(4) 0.156(4) Uani 0.75 1 d G U P . .
H134 H 0.891695 0.314420 0.474678 0.187 Uiso 0.75 1 calc R U P . .
C135 C 0.8366(4) 0.3216(3) 0.5009(3) 0.166(5) Uani 0.75 1 d G U P . .
H135 H 0.839949 0.306143 0.529302 0.200 Uiso 0.75 1 calc R U P . .
C136 C 0.8009(3) 0.3394(3) 0.4918(4) 0.182(6) Uani 0.75 1 d G U P . .
H136 H 0.779862 0.336042 0.513995 0.218 Uiso 0.75 1 calc R U P . .
C137 C 0.7890(5) 0.2386(3) 0.6369(7) 0.150(5) Uani 0.75 1 d . U P . .
H137 H 0.815724 0.231511 0.638625 0.180 Uiso 0.75 1 calc R U P . .
C138 C 0.7668(4) 0.2450(4) 0.6752(7) 0.151(5) Uani 0.75 1 d . U P . .
H138 H 0.778509 0.241173 0.706219 0.181 Uiso 0.75 1 calc R U P . .
C139 C 0.7688(4) 0.2436(4) 0.5946(8) 0.161(5) Uani 0.75 1 d . U P . .
H139 H 0.781276 0.238089 0.564442 0.193 Uiso 0.75 1 calc R U P . .
S1A S 0.6550(5) 0.4771(5) 0.6104(6) 0.096(3) Uani 0.3 1 d D U P H 1
O1A O 0.6777(4) 0.4602(5) 0.6509(6) 0.082(4) Uiso 0.3 1 d D U P H 1
O2A O 0.6787(6) 0.4866(7) 0.5705(7) 0.120(7) Uiso 0.3 1 d D U P H 1
O3A O 0.6153(6) 0.4666(7) 0.6049(9) 0.136(7) Uiso 0.3 1 d D U P H 1
C1A C 0.6513(6) 0.5311(5) 0.6351(7) 0.122(6) Uiso 0.3 1 d D U P H 1
F1A F 0.6336(6) 0.5541(5) 0.6035(6) 0.127(5) Uiso 0.3 1 d D U P H 1
F2A F 0.6308(4) 0.5309(4) 0.6749(5) 0.103(4) Uiso 0.3 1 d D U P H 1
F3A F 0.6877(5) 0.5413(5) 0.6422(7) 0.140(6) Uiso 0.3 1 d D U P H 1
S1H S 0.6549(5) 0.4731(5) 0.6174(7) 0.105(4) Uani 0.3 1 d D U P I 2
O1H O 0.6759(4) 0.4686(5) 0.5712(5) 0.077(4) Uiso 0.3 1 d D U P I 2
O2H O 0.6701(7) 0.4790(7) 0.6628(7) 0.144(7) Uiso 0.3 1 d D U P I 2
O3H O 0.6187(4) 0.4505(5) 0.6166(7) 0.087(4) Uiso 0.3 1 d D U P I 2
C1H C 0.6293(6) 0.5274(6) 0.6118(7) 0.116(6) Uiso 0.3 1 d D U P I 2
F1H F 0.6095(6) 0.5305(6) 0.6541(7) 0.157(6) Uiso 0.3 1 d D U P I 2
F2H F 0.6048(5) 0.5246(5) 0.5759(6) 0.135(6) Uiso 0.3 1 d D U P I 2
F3H F 0.6619(6) 0.5469(6) 0.6047(7) 0.150(6) Uiso 0.3 1 d D U P I 2
S1M S 0.6574(7) 0.5113(8) 0.6019(8) 0.136(5) Uiso 0.1 1 d D U P J 3
O2M O 0.6198(10) 0.5311(13) 0.5918(17) 0.090(10) Uiso 0.1 1 d D U P J 3
O1M O 0.6852(11) 0.5362(11) 0.6166(16) 0.086(10) Uiso 0.1 1 d D U P J 3
C1M C 0.6440(10) 0.4750(9) 0.6571(11) 0.083(7) Uiso 0.1 1 d D U P J 3
O3M O 0.6679(16) 0.4837(14) 0.5649(15) 0.106(12) Uiso 0.1 1 d D U P J 3
F2M F 0.6306(14) 0.4934(13) 0.6957(13) 0.145(13) Uiso 0.1 1 d D U P J 3
F1M F 0.6749(11) 0.4547(13) 0.6704(16) 0.122(11) Uiso 0.1 1 d D U P J 3
F3M F 0.6164(12) 0.4517(12) 0.6396(16) 0.124(11) Uiso 0.1 1 d D U P J 3
S1B S 0.6979(2) 0.4013(3) 0.0072(4) 0.096(2) Uani 0.3 1 d D U P K 1
O2B O 0.6859(7) 0.4393(5) 0.0046(11) 0.127(7) Uiso 0.3 1 d D U P K 1
F2B F 0.6431(5) 0.3703(6) 0.0680(8) 0.141(6) Uiso 0.3 1 d D U P K 1
F1B F 0.6891(8) 0.3308(6) 0.0613(10) 0.197(9) Uiso 0.3 1 d D U P K 1
O1B O 0.7394(5) 0.3989(6) 0.0096(9) 0.125(5) Uiso 0.3 1 d D U P K 1
O3B O 0.6803(7) 0.3781(6) -0.0319(8) 0.137(6) Uiso 0.3 1 d D U P K 1
C1B C 0.6816(6) 0.3678(7) 0.0637(7) 0.135(6) Uiso 0.3 1 d D U P K 1
F3B F 0.6975(6) 0.3790(7) 0.1050(7) 0.164(6) Uiso 0.3 1 d D U P K 1
S1G S 0.6767(8) 0.3892(8) 0.0670(9) 0.138(4) Uani 0.1 1 d D U P L 2
C1G C 0.6908(12) 0.3989(11) -0.0072(11) 0.121(6) Uiso 0.1 1 d D U P L 2
O3G O 0.6531(15) 0.3556(13) 0.0588(19) 0.129(11) Uiso 0.1 1 d D U P L 2
O1G O 0.7154(11) 0.3774(16) 0.0828(18) 0.129(10) Uiso 0.1 1 d D U P L 2
O2G O 0.6620(16) 0.4258(12) 0.0770(18) 0.152(12) Uiso 0.1 1 d D U P L 2
F1G F 0.7187(13) 0.3745(13) -0.0185(15) 0.128(8) Uiso 0.1 1 d D U P L 2
F2G F 0.6975(16) 0.4356(11) -0.0153(17) 0.111(10) Uiso 0.1 1 d D U P L 2
F3G F 0.6598(14) 0.3902(16) -0.0338(15) 0.155(10) Uiso 0.1 1 d D U P L 2
S1J S 0.7028(4) 0.4028(4) -0.0291(5) 0.134(4) Uiso 0.2 1 d D U P M 3
C1J C 0.6903(7) 0.3770(7) 0.0367(8) 0.125(5) Uiso 0.2 1 d D U P M 3
O3J O 0.7446(6) 0.3960(8) -0.0299(11) 0.112(7) Uiso 0.2 1 d D U P M 3
O1J O 0.6892(8) 0.4404(6) -0.0242(11) 0.103(8) Uiso 0.2 1 d D U P M 3
O2J O 0.6818(8) 0.3812(7) -0.0641(9) 0.107(7) Uiso 0.2 1 d D U P M 3
F1J F 0.6976(7) 0.3397(6) 0.0376(9) 0.115(7) Uiso 0.2 1 d D U P M 3
F2J F 0.7115(8) 0.3968(7) 0.0692(9) 0.127(6) Uiso 0.2 1 d D U P M 3
F3J F 0.6519(6) 0.3810(7) 0.0406(10) 0.116(6) Uiso 0.2 1 d D U P M 3
S1N S 0.6926(8) 0.3888(8) 0.0359(9) 0.122(5) Uiso 0.1 1 d D U P N 4
F2N F 0.6545(12) 0.3535(12) 0.1151(14) 0.127(10) Uiso 0.1 1 d D U P N 4
C1N C 0.6800(11) 0.3816(12) 0.1089(11) 0.143(9) Uiso 0.1 1 d D U P N 4
O2N O 0.7287(12) 0.4103(15) 0.0406(18) 0.111(9) Uiso 0.1 1 d D U P N 4
O1N O 0.6592(13) 0.4082(16) 0.0193(17) 0.140(8) Uiso 0.1 1 d D U P N 4
F1N F 0.6630(17) 0.4132(13) 0.1269(17) 0.191(14) Uiso 0.1 1 d D U P N 4
O3N O 0.6994(16) 0.3507(11) 0.0178(18) 0.127(9) Uiso 0.1 1 d D U P N 4
F3N F 0.7071(13) 0.3706(17) 0.1404(15) 0.171(17) Uiso 0.1 1 d D U P N 4
S1P S 0.6967(4) 0.4008(4) 0.0159(5) 0.140(3) Uani 0.25 1 d D U P O 5
C1P C 0.7193(7) 0.3740(6) -0.0421(7) 0.115(6) Uiso 0.25 1 d D U P O 5
F1P F 0.7286(6) 0.3377(5) -0.0289(7) 0.138(6) Uiso 0.25 1 d D U P O 5
O3P O 0.7291(6) 0.3941(7) 0.0486(9) 0.109(6) Uiso 0.25 1 d D U P O 5
O2P O 0.6838(8) 0.4378(6) 0.0263(10) 0.130(8) Uiso 0.25 1 d D U P O 5
O1P O 0.6627(6) 0.3730(6) 0.0205(8) 0.114(6) Uiso 0.25 1 d D U P O 5
F2P F 0.6954(7) 0.3704(8) -0.0795(8) 0.167(9) Uiso 0.25 1 d D U P O 5
F3P F 0.7514(6) 0.3897(6) -0.0570(8) 0.144(7) Uiso 0.25 1 d D U P O 5
S1D S 0.3145(2) 0.6008(2) 0.6999(3) 0.0851(19) Uani 0.25 1 d D U P P 1
O1D O 0.2860(6) 0.6246(7) 0.7255(9) 0.129(7) Uiso 0.25 1 d D U P P 1
O3D O 0.3139(6) 0.5602(5) 0.7181(8) 0.111(5) Uiso 0.25 1 d D U P P 1
O2D O 0.3523(4) 0.6124(5) 0.6876(7) 0.080(5) Uiso 0.25 1 d D U P P 1
C1D C 0.2888(6) 0.5942(7) 0.6353(7) 0.116(6) Uiso 0.25 1 d D U P P 1
F1D F 0.3107(6) 0.5653(6) 0.6185(8) 0.140(7) Uiso 0.25 1 d D U P P 1
F3D F 0.2522(4) 0.5860(5) 0.6405(6) 0.108(5) Uiso 0.25 1 d D U P P 1
F2D F 0.2993(5) 0.6171(5) 0.6025(6) 0.108(5) Uiso 0.25 1 d D U P P 1
S1E S 0.3124(5) 0.6001(5) 0.6674(7) 0.120(3) Uani 0.15 1 d D U P Q 3
O1E O 0.2875(9) 0.6275(9) 0.6441(13) 0.121(9) Uiso 0.15 1 d D U P Q 3
O2E O 0.3529(8) 0.6080(11) 0.6510(14) 0.145(10) Uiso 0.15 1 d D U P Q 3
O3E O 0.3056(10) 0.5624(7) 0.6753(14) 0.117(8) Uiso 0.15 1 d D U P Q 3
C1E C 0.3238(9) 0.6257(9) 0.7359(9) 0.124(7) Uiso 0.15 1 d D U P Q 3
F2E F 0.3498(7) 0.6046(7) 0.7608(9) 0.107(7) Uiso 0.15 1 d D U P Q 3
F1E F 0.3407(12) 0.6602(9) 0.7291(14) 0.176(11) Uiso 0.15 1 d D U P Q 3
F3E F 0.2935(10) 0.6286(13) 0.7647(14) 0.188(11) Uiso 0.15 1 d D U P Q 3
S1K S 0.3026(5) 0.5958(5) 0.6419(6) 0.113(4) Uiso 0.15 1 d D U P R 4
O1K O 0.3155(8) 0.5589(6) 0.6440(12) 0.085(7) Uiso 0.15 1 d D U P R 4
C1K C 0.3157(8) 0.6176(9) 0.7107(9) 0.121(7) Uiso 0.15 1 d D U P R 4
O3K O 0.2919(7) 0.6290(6) 0.6185(9) 0.058(6) Uiso 0.15 1 d D U P R 4
O2K O 0.2585(8) 0.5842(12) 0.6605(16) 0.148(11) Uiso 0.15 1 d D U P R 4
F2K F 0.2974(11) 0.5973(11) 0.7454(11) 0.154(9) Uiso 0.15 1 d D U P R 4
F1K F 0.3540(7) 0.6184(10) 0.7140(12) 0.125(8) Uiso 0.15 1 d D U P R 4
F3K F 0.2986(12) 0.6521(10) 0.7119(14) 0.178(11) Uiso 0.15 1 d D U P R 4
S1L S 0.3213(9) 0.5976(8) 0.7196(10) 0.126(6) Uiso 0.1 1 d D U P S 2
C1L C 0.3274(12) 0.6289(11) 0.7841(12) 0.158(13) Uiso 0.1 1 d D U P S 2
F1L F 0.2924(13) 0.6334(17) 0.8048(18) 0.184(19) Uiso 0.1 1 d D U P S 2
O1L O 0.2802(10) 0.5904(16) 0.7208(18) 0.133(10) Uiso 0.1 1 d D U P S 2
O2L O 0.3383(16) 0.6247(14) 0.6862(15) 0.120(10) Uiso 0.1 1 d D U P S 2
O3L O 0.3447(15) 0.5640(12) 0.7277(19) 0.143(12) Uiso 0.1 1 d D U P S 2
F2L F 0.3488(17) 0.6117(16) 0.8183(16) 0.19(2) Uiso 0.1 1 d D U P S 2
F3L F 0.3445(14) 0.6634(11) 0.7768(17) 0.145(14) Uiso 0.1 1 d D U P S 2
S1C S 0.9247(3) 0.5165(3) -0.1034(3) 0.112(2) Uani 0.25 1 d D U P T 1
O2C O 0.9427(6) 0.5195(7) -0.0580(6) 0.091(5) Uiso 0.25 1 d D U P T 1
O1C O 0.9219(9) 0.4776(6) -0.1210(11) 0.131(8) Uiso 0.25 1 d D U P T 1
C1C C 0.9646(7) 0.5429(8) -0.1456(9) 0.162(8) Uiso 0.25 1 d D U P T 1
F1C F 1.0003(6) 0.5290(8) -0.1400(9) 0.158(8) Uiso 0.25 1 d D U P T 1
F2C F 0.9510(8) 0.5435(8) -0.1892(8) 0.167(8) Uiso 0.25 1 d D U P T 1
F3C F 0.9664(10) 0.5801(8) -0.1306(12) 0.236(12) Uiso 0.25 1 d D U P T 1
O3C O 0.8936(8) 0.5427(10) -0.1050(14) 0.188(10) Uiso 0.25 1 d D U P T 1
S1F S 0.9491(4) 0.4889(4) -0.1102(4) 0.147(3) Uani 0.25 1 d D U P U 2
O2F O 0.9454(8) 0.4947(9) -0.0605(7) 0.146(8) Uiso 0.25 1 d D U P U 2
O1F O 0.9249(7) 0.4605(7) -0.1335(9) 0.133(8) Uiso 0.25 1 d D U P U 2
F1F F 0.9254(9) 0.5473(8) -0.1713(9) 0.175(9) Uiso 0.25 1 d D U P U 2
C1F C 0.9178(8) 0.5376(7) -0.1267(10) 0.147(8) Uiso 0.25 1 d D U P U 2
O3F O 0.9864(7) 0.4954(11) -0.1323(13) 0.176(9) Uiso 0.25 1 d D U P U 2
F3F F 0.9282(10) 0.5668(8) -0.0989(11) 0.216(9) Uiso 0.25 1 d D U P U 2
F2F F 0.8842(7) 0.5247(9) -0.1090(12) 0.201(10) Uiso 0.25 1 d D U P U 2
S1I S 0.9789(7) 0.5131(8) -0.1482(9) 0.175(7) Uiso 0.15 1 d D U P V 3
O1I O 0.9970(11) 0.4829(11) -0.1141(14) 0.141(12) Uiso 0.15 1 d D U P V 3
C1I C 0.9272(8) 0.5205(10) -0.1134(12) 0.132(7) Uiso 0.15 1 d D U P V 3
O2I O 0.9763(11) 0.5011(11) -0.1933(11) 0.136(11) Uiso 0.15 1 d D U P V 3
O3I O 0.9977(13) 0.5497(11) -0.1366(18) 0.179(15) Uiso 0.15 1 d D U P V 3
F1I F 0.9065(11) 0.4883(11) -0.1183(16) 0.164(10) Uiso 0.15 1 d D U P V 3
F2I F 0.9314(11) 0.5305(11) -0.0675(11) 0.136(9) Uiso 0.15 1 d D U P V 3
F3I F 0.9074(11) 0.5489(11) -0.1356(16) 0.183(11) Uiso 0.15 1 d D U P V 3
O1W O 0.62704(18) 0.49176(17) 0.3122(2) 0.1014(16) Uani 0.875 1 d D U P W 1
H1W H 0.6041(11) 0.498(3) 0.321(4) 0.152 Uiso 0.875 1 d D U P X 1
H2W H 0.623(3) 0.477(3) 0.287(3) 0.152 Uiso 0.875 1 d D U P Y 1
N1S N 0.750000 0.750000 0.5058(6) 0.105(3) Uani 1 4 d S TU P . .
C1S C 0.750000 0.750000 0.4629(8) 0.112(5) Uani 1 4 d S TU P . .
C2S C 0.750000 0.750000 0.4104(7) 0.131(6) Uani 1 4 d S TU P . .
H2S1 H 0.723066 0.749556 0.398523 0.197 Uiso 0.25 1 d R U P . .
H2S2 H 0.763851 0.726896 0.398523 0.197 Uiso 0.25 1 d R U P . .
H2S3 H 0.763083 0.773547 0.398523 0.197 Uiso 0.25 1 d R U P . .
N2S N 0.750000 0.750000 0.1385(6) 0.082(3) Uani 0.75 4 d S TU P . .
C3S C 0.750000 0.750000 0.1809(8) 0.088(4) Uani 0.75 4 d S TU P . .
C4S C 0.750000 0.750000 0.2344(8) 0.109(6) Uani 0.75 4 d S TU P . .
H4S1 H 0.723064 0.750259 0.246354 0.163 Uiso 0.1875 1 d R U P . .
H4S2 H 0.763692 0.773198 0.246354 0.163 Uiso 0.1875 1 d R U P . .
H4S3 H 0.763244 0.726543 0.246354 0.163 Uiso 0.1875 1 d R U P . .
N3S N 0.750000 0.750000 0.6900(13) 0.069(9) Uiso 0.25 4 d DS U P . .
C5S C 0.750000 0.750000 0.7322(14) 0.17(3) Uiso 0.25 4 d DS U P . .
C6S C 0.750000 0.750000 0.7851(14) 0.15(3) Uiso 0.25 4 d DS U P . .
H6S1 H 0.741724 0.775635 0.797056 0.232 Uiso 0.0625 1 d R U P . .
H6S2 H 0.776338 0.744350 0.797056 0.232 Uiso 0.0625 1 d R U P . .
H6S3 H 0.731938 0.730016 0.797056 0.232 Uiso 0.0625 1 d R U P . .
O2W O 0.750000 0.750000 -0.047(2) 0.16(2) Uiso 0.25 4 d S . P . .
O3W O 0.5894(8) 0.4831(8) 0.2147(9) 0.130(7) Uiso 0.25 1 d . U P Z 1
N4S N 0.6832(7) 0.6198(7) 0.3239(8) 0.097(7) Uiso 0.25 1 d D U P A 2
C8S C 0.7174(12) 0.6875(9) 0.3278(15) 0.146(14) Uiso 0.25 1 d D U P A 2
H8S1 H 0.739752 0.686915 0.305628 0.220 Uiso 0.25 1 calc R U P A 2
H8S2 H 0.726481 0.692074 0.361192 0.220 Uiso 0.25 1 calc R U P A 2
H8S3 H 0.699646 0.708555 0.318141 0.220 Uiso 0.25 1 calc R U P A 2
C7S C 0.6970(12) 0.6506(9) 0.3256(14) 0.134(12) Uiso 0.25 1 d D U P A 2
N5S N 0.6040(4) 0.5472(4) 0.0472(5) 0.115(4) Uiso 0.5 1 d D U P B 1
C9S C 0.6350(6) 0.5440(8) 0.0312(9) 0.169(8) Uiso 0.5 1 d D U P B 1
C10S C 0.6748(6) 0.5337(9) 0.0168(11) 0.196(10) Uiso 0.5 1 d D U P B 1
H10A H 0.692710 0.555280 0.023684 0.294 Uiso 0.5 1 d R U P B 1
H10B H 0.674883 0.528202 -0.018273 0.294 Uiso 0.5 1 d R U P B 1
H10C H 0.683117 0.510480 0.034710 0.294 Uiso 0.5 1 d R U P B 1
N5A N 0.7017(11) 0.5475(13) -0.0401(17) 0.188(14) Uiso 0.25 1 d D U P C 2
C9A C 0.6691(12) 0.5596(13) -0.0385(19) 0.170(14) Uiso 0.25 1 d D U P C 2
C10A C 0.6371(10) 0.5875(10) -0.0501(13) 0.123(10) Uiso 0.25 1 d D U P C 2
H10D H 0.648541 0.613662 -0.050066 0.185 Uiso 0.25 1 d R U P C 2
H10E H 0.614993 0.586709 -0.027516 0.185 Uiso 0.25 1 d R U P C 2
H10F H 0.628118 0.581042 -0.083056 0.185 Uiso 0.25 1 d R U P C 2
C9B C 0.6196(7) 0.5174(8) 0.0652(11) 0.094(7) Uiso 0.25 1 d D U P D 3
C10B C 0.6497(9) 0.4865(10) 0.0718(15) 0.136(12) Uiso 0.25 1 d D U P D 3
H10G H 0.637412 0.462882 0.084855 0.205 Uiso 0.25 1 calc R U P D 3
H10H H 0.669728 0.495638 0.094512 0.205 Uiso 0.25 1 calc R U P D 3
H10I H 0.661736 0.480528 0.040222 0.205 Uiso 0.25 1 calc R U P D 3
N5B N 0.5873(7) 0.5283(8) 0.0685(11) 0.117(8) Uiso 0.25 1 d D U P D 3
C11S C 0.6063(11) 0.4719(11) 0.1737(8) 0.115(10) Uiso 0.25 1 d D U P E 2
N6S N 0.6106(7) 0.4683(6) 0.2155(7) 0.077(5) Uiso 0.25 1 d D U P E 2
C12S C 0.6124(10) 0.4633(10) 0.1209(8) 0.119(10) Uiso 0.25 1 d D U P E 2
H12A H 0.640170 0.465443 0.113165 0.179 Uiso 0.25 1 calc R U P E 2
H12B H 0.597634 0.482070 0.101230 0.179 Uiso 0.25 1 calc R U P E 2
H12C H 0.603299 0.436856 0.113762 0.179 Uiso 0.25 1 calc R U P E 2
N6A N 0.6346(11) 0.4590(11) 0.2761(12) 0.072(9) Uiso 0.125 1 d D U P F 3
C11A C 0.6283(19) 0.4535(17) 0.2343(13) 0.106(14) Uiso 0.125 1 d D U P F 3
C12A C 0.6190(18) 0.4599(18) 0.1834(13) 0.090(15) Uiso 0.125 1 d D U P F 3
H12D H 0.634352 0.481906 0.171076 0.135 Uiso 0.125 1 d R U P F 3
H12E H 0.591202 0.466095 0.181142 0.135 Uiso 0.125 1 d R U P F 3
H12F H 0.624645 0.436630 0.163896 0.135 Uiso 0.125 1 d R U P F 3
N7S N 0.6424(10) 0.7559(10) 0.4488(11) 0.148(9) Uiso 0.25 1 d D U P G 2
C14S C 0.6119(12) 0.7270(12) 0.3705(12) 0.138(10) Uiso 0.25 1 d D U P G 2
H14A H 0.583427 0.725145 0.370186 0.207 Uiso 0.25 1 calc R U P G 2
H14B H 0.623159 0.700753 0.367941 0.207 Uiso 0.25 1 calc R U P G 2
H14C H 0.620654 0.742774 0.342779 0.207 Uiso 0.25 1 calc R U P G 2
C13S C 0.6248(9) 0.7452(10) 0.4161(11) 0.107(6) Uiso 0.25 1 d D U P G 2
C15S C 0.5174(13) 0.4995(14) 0.3541(13) 0.126(5) Uiso 0.25 1 d D U P H 3
N8S N 0.5017(12) 0.4955(15) 0.3915(13) 0.156(13) Uiso 0.25 1 d D U P H 3
C16S C 0.5418(11) 0.4907(13) 0.3110(13) 0.129(9) Uiso 0.25 1 d D U P H 3
H16A H 0.542632 0.462444 0.305863 0.194 Uiso 0.25 1 calc R U P H 3
H16B H 0.568293 0.500488 0.316404 0.194 Uiso 0.25 1 calc R U P H 3
H16C H 0.530642 0.503345 0.282131 0.194 Uiso 0.25 1 calc R U P H 3
C17S C 0.1340(13) 0.5613(13) 0.6467(19) 0.177(14) Uiso 0.25 1 d D U P I 2
C18S C 0.1666(13) 0.5831(15) 0.6693(19) 0.181(16) Uiso 0.25 1 d D U P I 2
H18A H 0.154029 0.604895 0.686292 0.272 Uiso 0.25 1 d R U P I 2
H18B H 0.183250 0.593237 0.643205 0.272 Uiso 0.25 1 d R U P I 2
H18C H 0.182404 0.568180 0.692414 0.272 Uiso 0.25 1 d R U P I 2
N9S N 0.1055(10) 0.5575(10) 0.6233(12) 0.142(10) Uiso 0.25 1 d D U P I 2
O4W O 0.3536(8) 0.6964(8) 0.7629(10) 0.143(8) Uiso 0.25 1 d . U P J 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3483 0.9277 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3032 1.3627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 '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
N5 Co1 N9 97.8(2) . .
N5 Co1 N3 96.7(2) . 4_565
N9 Co1 N3 98.5(3) . 4_565
N5 Co1 N4 90.5(2) . 4_565
N9 Co1 N4 171.1(2) . 4_565
N3 Co1 N4 77.3(2) 4_565 4_565
N5 Co1 N6 77.5(2) . .
N9 Co1 N6 88.5(2) . .
N3 Co1 N6 171.5(2) 4_565 .
N4 Co1 N6 96.45(19) 4_565 .
N5 Co1 N10 169.9(2) . .
N9 Co1 N10 77.5(2) . .
N3 Co1 N10 92.9(2) 4_565 .
N4 Co1 N10 94.79(19) 4_565 .
N6 Co1 N10 93.34(19) . .
N11 Co2 N7 95.6(2) . 3_655
N11 Co2 N1 99.2(2) . .
N7 Co2 N1 95.5(2) 3_655 .
N11 Co2 N2 92.6(2) . .
N7 Co2 N2 170.0(2) 3_655 .
N1 Co2 N2 77.46(18) . .
N11 Co2 N8 168.7(2) . 3_655
N7 Co2 N8 77.3(2) 3_655 3_655
N1 Co2 N8 90.29(18) . 3_655
N2 Co2 N8 95.38(17) . 3_655
N11 Co2 N12 77.29(17) . .
N7 Co2 N12 92.90(19) 3_655 .
N1 Co2 N12 171.19(19) . .
N2 Co2 N12 94.54(16) . .
N8 Co2 N12 94.17(15) 3_655 .
N14 Zn1 N13 90.63(18) . .
N14 Zn1 N16 168.38(17) . .
N13 Zn1 N16 89.26(17) . .
N14 Zn1 N15 88.80(17) . .
N13 Zn1 N15 168.84(17) . .
N16 Zn1 N15 89.07(17) . .
N14 Zn1 O1W 91.2(2) . .
N13 Zn1 O1W 91.7(2) . .
N16 Zn1 O1W 100.4(2) . .
N15 Zn1 O1W 99.5(2) . .
N18 Zn2 N18 89.67(2) 2_665 4_565
N18 Zn2 N18 89.67(2) 2_665 3_655
N18 Zn2 N18 171.3(3) 4_565 3_655
N18 Zn2 N18 171.3(3) 2_665 .
N18 Zn2 N18 89.67(2) 4_565 .
N18 Zn2 N18 89.67(2) 3_655 .
N18 Zn2 N1S 94.33(14) 2_665 .
N18 Zn2 N1S 94.33(14) 4_565 .
N18 Zn2 N1S 94.33(14) 3_655 .
N18 Zn2 N1S 94.33(14) . .
N17 Zn3 N17 89.62(3) . 3_655
N17 Zn3 N17 89.62(3) . 4_565
N17 Zn3 N17 170.7(3) 3_655 4_565
N17 Zn3 N17 170.7(3) . 2_665
N17 Zn3 N17 89.62(3) 3_655 2_665
N17 Zn3 N17 89.62(3) 4_565 2_665
N17 Zn3 N2S 94.67(16) . .
N17 Zn3 N2S 94.67(16) 3_655 .
N17 Zn3 N2S 94.67(16) 4_565 .
N17 Zn3 N2S 94.67(16) 2_665 .
C1 N1 C5 117.6(6) . .
C1 N1 Co2 129.0(5) . .
C5 N1 Co2 113.1(4) . .
C6 N2 C7 116.7(5) . .
C6 N2 Co2 113.2(4) . .
C7 N2 Co2 129.3(3) . .
C13 N3 C17 120.5(8) . .
C13 N3 Co1 126.3(7) . 3_655
C17 N3 Co1 113.2(5) . 3_655
C18 N4 C19 120.3(6) . .
C18 N4 Co1 113.7(5) . 3_655
C19 N4 Co1 125.9(4) . 3_655
C29 N5 C25 117.3(7) . .
C29 N5 Co1 114.5(4) . .
C25 N5 Co1 128.0(6) . .
C30 N6 C31 117.0(6) . .
C30 N6 Co1 113.3(5) . .
C31 N6 Co1 129.4(4) . .
C37 N7 C41 119.5(7) . .
C37 N7 Co2 126.6(6) . 4_565
C41 N7 Co2 113.9(4) . 4_565
C42 N8 C43 119.7(5) . .
C42 N8 Co2 113.6(4) . 4_565
C43 N8 Co2 126.6(3) . 4_565
C49 N9 C53 118.0(7) . .
C49 N9 Co1 127.6(5) . .
C53 N9 Co1 114.2(4) . .
C54 N10 C55 118.6(5) . .
C54 N10 Co1 112.6(4) . .
C55 N10 Co1 128.1(4) . .
C65 N11 C61 117.8(6) . .
C65 N11 Co2 114.3(3) . .
C61 N11 Co2 127.9(5) . .
C66 N12 C67 117.2(4) . .
C66 N12 Co2 113.8(4) . .
C67 N12 Co2 128.8(3) . .
C77 N13 C74 106.8(4) . .
C77 N13 Zn1 125.4(4) . .
C74 N13 Zn1 126.9(4) . .
C82 N14 C79 106.0(5) . .
C82 N14 Zn1 127.8(4) . .
C79 N14 Zn1 125.6(4) . .
C84 N15 C87 106.6(4) . .
C84 N15 Zn1 126.5(4) . .
C87 N15 Zn1 126.5(3) . .
C92 N16 C89 105.9(4) . .
C92 N16 Zn1 126.6(4) . .
C89 N16 Zn1 127.4(3) . .
C94 N17 C97 106.8(5) . .
C94 N17 Zn3 126.3(4) . .
C97 N17 Zn3 126.9(4) . .
C102 N18 C99 106.6(4) . .
C102 N18 Zn2 126.9(3) . .
C99 N18 Zn2 126.5(3) . .
N1 C1 C2 121.5(7) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 119.7(7) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C4 C3 C2 119.5(7) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 118.9(8) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 122.8(6) . .
N1 C5 C6 115.5(5) . .
C4 C5 C6 121.7(7) . .
N2 C6 C5 120.1(6) . .
N2 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C12 C7 C8 119.7(5) . .
C12 C7 N2 119.8(5) . .
C8 C7 N2 120.5(5) . .
C7 C8 C9 120.3(5) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C8 C9 C10 119.9(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C11 C10 C9 119.1(5) . .
C11 C10 C73 121.1(5) . .
C9 C10 C73 119.8(5) . .
C10 C11 C12 120.9(5) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C7 C12 C11 120.1(5) . .
C7 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
N3 C13 C14 120.5(11) . .
N3 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 119.8(12) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 120.3(11) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 117.1(12) . .
C17 C16 H16 121.4 . .
C15 C16 H16 121.4 . .
C16 C17 N3 121.3(9) . .
C16 C17 C18 123.6(10) . .
N3 C17 C18 115.1(7) . .
N4 C18 C17 120.7(7) . .
N4 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C24 C19 C20 120.6(6) . .
C24 C19 N4 120.2(5) . .
C20 C19 N4 119.2(5) . .
C19 C20 C21 119.3(6) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C22 C21 C20 121.4(5) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 118.1(5) . .
C21 C22 C78 121.5(5) . .
C23 C22 C78 120.4(5) . .
C22 C23 C24 121.9(6) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C19 C24 C23 118.7(6) . .
C19 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
N5 C25 C26 120.2(8) . .
N5 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C27 C26 C25 122.3(8) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C26 C27 C28 117.8(10) . .
C26 C27 H27 121.1 . .
C28 C27 H27 121.1 . .
C27 C28 C29 119.0(10) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
N5 C29 C28 123.4(7) . .
N5 C29 C30 114.4(7) . .
C28 C29 C30 122.0(8) . .
N6 C30 C29 120.1(7) . .
N6 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C36 C31 C32 120.7(5) . .
C36 C31 N6 118.7(5) . .
C32 C31 N6 120.5(5) . .
C33 C32 C31 119.5(5) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C34 121.3(6) . .
C32 C33 H33 119.3 . .
C34 C33 H33 119.3 . .
C35 C34 C33 117.9(5) . .
C35 C34 C83 121.2(5) . .
C33 C34 C83 120.8(5) . .
C34 C35 C36 121.5(5) . .
C34 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C31 C36 C35 118.9(5) . .
C31 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
N7 C37 C38 119.4(10) . .
N7 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C39 C38 C37 122.0(11) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C38 C39 C40 117.4(11) . .
C38 C39 H39 121.3 . .
C40 C39 H39 121.3 . .
C41 C40 C39 120.2(12) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
N7 C41 C40 121.0(8) . .
N7 C41 C42 115.7(6) . .
C40 C41 C42 122.9(9) . .
N8 C42 C41 119.3(6) . .
N8 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
C48 C43 C44 120.1(5) . .
C48 C43 N8 120.3(5) . .
C44 C43 N8 119.5(5) . .
C45 C44 C43 119.3(5) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C44 C45 C46 121.6(5) . .
C44 C45 H45 119.2 . .
C46 C45 H45 119.2 . .
C47 C46 C45 116.8(5) . .
C47 C46 C88 121.7(5) . .
C45 C46 C88 121.5(4) . .
C48 C47 C46 122.6(5) . .
C48 C47 H47 118.7 . .
C46 C47 H47 118.7 . .
C43 C48 C47 119.6(5) . .
C43 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
N9 C49 C50 121.8(8) . .
N9 C49 H49 119.1 . .
C50 C49 H49 119.1 . .
C51 C50 C49 120.1(8) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C50 C51 C52 119.0(8) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C53 C52 C51 118.5(8) . .
C53 C52 H52 120.8 . .
C51 C52 H52 120.8 . .
N9 C53 C52 122.6(7) . .
N9 C53 C54 114.5(6) . .
C52 C53 C54 122.9(7) . .
N10 C54 C53 120.5(6) . .
N10 C54 H54 119.8 . .
C53 C54 H54 119.8 . .
C59 C55 C56 119.8(5) . .
C59 C55 N10 119.5(5) . .
C56 C55 N10 120.6(5) . .
C55 C56 C57 119.6(6) . .
C55 C56 H56 120.2 . .
C57 C56 H56 120.2 . .
C56 C57 C58 121.6(6) . .
C56 C57 H57 119.2 . .
C58 C57 H57 119.2 . .
C57 C58 C60 117.3(5) . .
C57 C58 C93 121.6(6) . .
C60 C58 C93 121.1(5) . .
C60 C59 C55 120.4(6) . .
C60 C59 H59 119.8 . .
C55 C59 H59 119.8 . .
C59 C60 C58 121.4(6) . .
C59 C60 H60 119.3 . .
C58 C60 H60 119.3 . .
N11 C61 C62 122.1(8) . .
N11 C61 H61 119.0 . .
C62 C61 H61 119.0 . .
C63 C62 C61 119.6(7) . .
C63 C62 H62 120.2 . .
C61 C62 H62 120.2 . .
C64 C63 C62 118.2(8) . .
C64 C63 H63 120.9 . .
C62 C63 H63 120.9 . .
C63 C64 C65 118.4(8) . .
C63 C64 H64 120.8 . .
C65 C64 H64 120.8 . .
N11 C65 C64 123.9(6) . .
N11 C65 C66 116.2(5) . .
C64 C65 C66 119.9(6) . .
N12 C66 C65 118.4(6) . .
N12 C66 H66 120.8 . .
C65 C66 H66 120.8 . .
C68 C67 C72 120.2(4) . .
C68 C67 N12 119.9(4) . .
C72 C67 N12 119.8(4) . .
C67 C68 C69 120.0(5) . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C70 C69 C68 120.8(5) . .
C70 C69 H69 119.6 . .
C68 C69 H69 119.6 . .
C71 C70 C69 118.3(4) . .
C71 C70 C98 120.9(5) . .
C69 C70 C98 120.8(5) . .
C70 C71 C72 121.9(5) . .
C70 C71 H71 119.1 . .
C72 C71 H71 119.1 . .
C67 C72 C71 118.7(5) . .
C67 C72 H72 120.6 . .
C71 C72 H72 120.6 . .
C74 C73 C92 126.0(5) . .
C74 C73 C10 117.4(5) . .
C92 C73 C10 116.6(5) . .
C73 C74 N13 125.2(5) . .
C73 C74 C75 126.3(5) . .
N13 C74 C75 108.5(5) . .
C76 C75 C74 107.2(5) . .
C76 C75 H75 126.4 . .
C74 C75 H75 126.4 . .
C75 C76 C77 108.5(6) . .
C75 C76 H76 125.7 . .
C77 C76 H76 125.7 . .
N13 C77 C78 125.6(5) . .
N13 C77 C76 109.0(5) . .
C78 C77 C76 125.4(5) . .
C79 C78 C77 125.9(5) . .
C79 C78 C22 116.0(5) . .
C77 C78 C22 118.1(5) . .
N14 C79 C78 125.2(5) . .
N14 C79 C80 109.0(5) . .
C78 C79 C80 125.8(5) . .
C81 C80 C79 108.0(6) . .
C81 C80 H80 126.0 . .
C79 C80 H80 126.0 . .
C80 C81 C82 106.7(5) . .
C80 C81 H81 126.6 . .
C82 C81 H81 126.6 . .
N14 C82 C83 124.6(5) . .
N14 C82 C81 110.3(5) . .
C83 C82 C81 125.1(5) . .
C84 C83 C82 125.4(5) . .
C84 C83 C34 117.6(5) . .
C82 C83 C34 117.0(5) . .
C83 C84 N15 125.9(5) . .
C83 C84 C85 125.4(5) . .
N15 C84 C85 108.7(5) . .
C86 C85 C84 108.3(5) . .
C86 C85 H85 125.8 . .
C84 C85 H85 125.8 . .
C85 C86 C87 106.7(5) . .
C85 C86 H86 126.6 . .
C87 C86 H86 126.6 . .
N15 C87 C88 125.9(5) . .
N15 C87 C86 109.7(5) . .
C88 C87 C86 124.3(5) . .
C87 C88 C89 124.5(5) . .
C87 C88 C46 118.8(4) . .
C89 C88 C46 116.7(5) . .
N16 C89 C88 125.6(5) . .
N16 C89 C90 110.0(4) . .
C88 C89 C90 124.4(5) . .
C91 C90 C89 107.1(5) . .
C91 C90 H90 126.5 . .
C89 C90 H90 126.5 . .
C90 C91 C92 107.3(4) . .
C90 C91 H91 126.3 . .
C92 C91 H91 126.3 . .
N16 C92 C73 125.1(5) . .
N16 C92 C91 109.7(4) . .
C73 C92 C91 125.1(5) . .
C97 C93 C94 125.9(5) 3_655 .
C97 C93 C58 116.7(5) 3_655 .
C94 C93 C58 117.4(5) . .
N17 C94 C93 125.7(5) . .
N17 C94 C95 108.5(5) . .
C93 C94 C95 125.7(5) . .
C96 C95 C94 108.6(6) . .
C96 C95 H95 125.7 . .
C94 C95 H95 125.7 . .
C95 C96 C97 107.4(6) . .
C95 C96 H96 126.3 . .
C97 C96 H96 126.3 . .
N17 C97 C93 125.2(5) . 4_565
N17 C97 C96 108.6(5) . .
C93 C97 C96 126.2(6) 4_565 .
C102 C98 C99 125.5(4) 3_655 .
C102 C98 C70 118.0(4) 3_655 .
C99 C98 C70 116.5(4) . .
N18 C99 C98 125.4(4) . .
N18 C99 C100 109.4(4) . .
C98 C99 C100 125.2(4) . .
C101 C100 C99 107.2(4) . .
C101 C100 H100 126.4 . .
C99 C100 H100 126.4 . .
C100 C101 C102 107.3(4) . .
C100 C101 H101 126.3 . .
C102 C101 H101 126.3 . .
N18 C102 C98 125.7(4) . 4_565
N18 C102 C101 109.4(4) . .
C98 C102 C101 124.9(4) 4_565 .
C108 C107 C112 120.0 . .
C108 C107 H107 120.0 . .
C112 C107 H107 120.0 . .
C107 C108 C109 120.0 . .
C107 C108 H108 120.0 . .
C109 C108 H108 120.0 . .
C108 C109 C110 120.0 . .
C108 C109 H109 120.0 . .
C110 C109 H109 120.0 . .
C111 C110 C109 120.0 . .
C111 C110 H110 120.0 . .
C109 C110 H110 120.0 . .
C110 C111 C112 120.0 . .
C110 C111 H111 120.0 . .
C112 C111 H111 120.0 . .
C111 C112 C107 120.0 . .
C111 C112 H112 120.0 . .
C107 C112 H112 120.0 . .
C208 C207 C212 120.0 . .
C208 C207 H207 120.0 . .
C212 C207 H207 120.0 . .
C207 C208 C209 120.0 . .
C207 C208 H208 120.0 . .
C209 C208 H208 120.0 . .
C208 C209 C210 120.0 . .
C208 C209 H209 120.0 . .
C210 C209 H209 120.0 . .
C211 C210 C209 120.0 . .
C211 C210 H210 120.0 . .
C209 C210 H210 120.0 . .
C210 C211 C212 120.0 . .
C210 C211 H211 120.0 . .
C212 C211 H211 120.0 . .
C211 C212 C207 120.0 . .
C211 C212 H212 120.0 . .
C207 C212 H212 120.0 . .
C114 C113 C118 120.0 . .
C114 C113 H113 120.0 . .
C118 C113 H113 120.0 . .
C113 C114 C115 120.0 . .
C113 C114 H114 120.0 . .
C115 C114 H114 120.0 . .
C116 C115 C114 120.0 . .
C116 C115 H115 120.0 . .
C114 C115 H115 120.0 . .
C115 C116 C117 120.0 . .
C115 C116 H116 120.0 . .
C117 C116 H116 120.0 . .
C118 C117 C116 120.0 . .
C118 C117 H117 120.0 . .
C116 C117 H117 120.0 . .
C117 C118 C113 120.0 . .
C117 C118 H118 120.0 . .
C113 C118 H118 120.0 . .
C120 C119 C124 120.0 . .
C120 C119 H119 120.0 . .
C124 C119 H119 120.0 . .
C119 C120 C121 120.0 . .
C119 C120 H120 120.0 . .
C121 C120 H120 120.0 . .
C122 C121 C120 120.0 . .
C122 C121 H121 120.0 . .
C120 C121 H121 120.0 . .
C121 C122 C123 120.0 . .
C121 C122 H122 120.0 . .
C123 C122 H122 120.0 . .
C124 C123 C122 120.0 . .
C124 C123 H123 120.0 . .
C122 C123 H123 120.0 . .
C123 C124 C119 120.0 . .
C123 C124 H124 120.0 . .
C119 C124 H124 120.0 . .
C221 C220 C219 120.0 . .
C221 C220 H220 120.0 . .
C219 C220 H220 120.0 . .
C222 C221 C220 120.0 . .
C222 C221 H221 120.0 . .
C220 C221 H221 120.0 . .
C221 C222 C223 120.0 . .
C221 C222 H222 120.0 . .
C223 C222 H222 120.0 . .
C224 C223 C222 120.0 . .
C224 C223 H223 120.0 . .
C222 C223 H223 120.0 . .
C223 C224 C219 120.0 . .
C223 C224 H224 120.0 . .
C219 C224 H224 120.0 . .
C224 C219 C220 120.0 . .
C224 C219 H219 120.0 . .
C220 C219 H219 120.0 . .
C320 C319 C324 120.0 . .
C320 C319 H319 120.0 . .
C324 C319 H319 120.0 . .
C319 C320 C321 120.0 . .
C319 C320 H320 120.0 . .
C321 C320 H320 120.0 . .
C320 C321 C322 120.0 . .
C320 C321 H321 120.0 . .
C322 C321 H321 120.0 . .
C323 C322 C321 120.0 . .
C323 C322 H322 120.0 . .
C321 C322 H322 120.0 . .
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 . .
C126 C125 C130 120.0 . .
C126 C125 H125 120.0 . .
C130 C125 H125 120.0 . .
C127 C126 C125 120.0 . .
C127 C126 H126 120.0 . .
C125 C126 H126 120.0 . .
C126 C127 C128 120.0 . .
C126 C127 H127 120.0 . .
C128 C127 H127 120.0 . .
C129 C128 C127 120.0 . .
C129 C128 H128 120.0 . .
C127 C128 H128 120.0 . .
C128 C129 C130 120.0 . .
C128 C129 H129 120.0 . .
C130 C129 H129 120.0 . .
C129 C130 C125 120.0 . .
C129 C130 H130 120.0 . .
C125 C130 H130 120.0 . .
C132 C131 C136 120.0 . .
C132 C131 H131 120.0 . .
C136 C131 H131 120.0 . .
C131 C132 C133 120.0 . .
C131 C132 H132 120.0 . .
C133 C132 H132 120.0 . .
C134 C133 C132 120.0 . .
C134 C133 H133 120.0 . .
C132 C133 H133 120.0 . .
C135 C134 C133 120.0 . .
C135 C134 H134 120.0 . .
C133 C134 H134 120.0 . .
C134 C135 C136 120.0 . .
C134 C135 H135 120.0 . .
C136 C135 H135 120.0 . .
C135 C136 C131 120.0 . .
C135 C136 H136 120.0 . .
C131 C136 H136 120.0 . .
C138 C137 C139 111.4(18) . .
C138 C137 H137 124.3 . .
C139 C137 H137 124.3 . .
C138 C138 C137 127.1(11) 2_655 .
C138 C138 H138 116.5 2_655 .
C137 C138 H138 116.5 . .
C137 C139 C139 121.4(11) . 2_655
C137 C139 H139 119.3 . .
C139 C139 H139 119.3 2_655 .
O2A S1A O3A 122.3(18) . .
O2A S1A O1A 112.0(16) . .
O3A S1A O1A 119.0(16) . .
O2A S1A C1A 95.0(13) . .
O3A S1A C1A 102.3(14) . .
O1A S1A C1A 98.3(12) . .
F2A C1A F3A 113.1(18) . .
F2A C1A F1A 107.7(16) . .
F3A C1A F1A 112.2(18) . .
F2A C1A S1A 108.6(14) . .
F3A C1A S1A 103.9(14) . .
F1A C1A S1A 111.4(15) . .
O2H S1H O1H 128.2(18) . .
O2H S1H O3H 114.6(17) . .
O1H S1H O3H 110.3(14) . .
O2H S1H C1H 95.6(14) . .
O1H S1H C1H 103.8(12) . .
O3H S1H C1H 96.5(12) . .
F2H C1H F3H 118.4(19) . .
F2H C1H F1H 109.4(18) . .
F3H C1H F1H 120.8(19) . .
F2H C1H S1H 105.5(14) . .
F3H C1H S1H 96.2(14) . .
F1H C1H S1H 102.9(14) . .
O1M S1M O3M 117(3) . .
O1M S1M O2M 113(2) . .
O3M S1M O2M 113(3) . .
O1M S1M C1M 109(2) . .
O3M S1M C1M 100(2) . .
O2M S1M C1M 103.0(19) . .
F2M C1M F1M 108(3) . .
F2M C1M F3M 109(3) . .
F1M C1M F3M 111(3) . .
F2M C1M S1M 113(2) . .
F1M C1M S1M 111(2) . .
F3M C1M S1M 105(2) . .
O2B S1B O3B 110.8(15) . .
O2B S1B O1B 110.8(13) . .
O3B S1B O1B 114.4(14) . .
O2B S1B C1B 120.2(14) . .
O3B S1B C1B 98.1(11) . .
O1B S1B C1B 102.0(11) . .
F1B C1B F3B 104(2) . .
F1B C1B F2B 105(2) . .
F3B C1B F2B 108.5(19) . .
F1B C1B S1B 117.8(18) . .
F3B C1B S1B 112.5(16) . .
F2B C1B S1B 108.0(15) . .
O2G S1G O3G 124(3) . .
O2G S1G O1G 122(3) . .
O3G S1G O1G 110(3) . .
O2G S1G C1G 98(2) . .
O3G S1G C1G 96(2) . .
O1G S1G C1G 97(2) . .
F2G C1G F1G 117(3) . .
F2G C1G F3G 105(3) . .
F1G C1G F3G 108(3) . .
F2G C1G S1G 111(2) . .
F1G C1G S1G 107(2) . .
F3G C1G S1G 108(2) . .
O1J S1J O2J 112.5(18) . .
O1J S1J O3J 119.1(18) . .
O2J S1J O3J 114.2(18) . .
O1J S1J C1J 104.2(15) . .
O2J S1J C1J 105.5(14) . .
O3J S1J C1J 98.7(14) . .
F1J C1J F3J 107(2) . .
F1J C1J F2J 112(2) . .
F3J C1J F2J 116(2) . .
F1J C1J S1J 113.4(18) . .
F3J C1J S1J 103.6(17) . .
F2J C1J S1J 104.8(17) . .
O2N S1N O3N 111(3) . .
O2N S1N O1N 119(3) . .
O3N S1N O1N 117(3) . .
O2N S1N C1N 99(2) . .
O3N S1N C1N 105(2) . .
O1N S1N C1N 101(2) . .
F2N C1N F3N 100(3) . .
F2N C1N F1N 105(3) . .
F3N C1N F1N 107(3) . .
F2N C1N S1N 111(2) . .
F3N C1N S1N 121(3) . .
F1N C1N S1N 111(2) . .
O2P S1P O3P 105.4(17) . .
O2P S1P O1P 108.3(15) . .
O3P S1P O1P 116.2(15) . .
O2P S1P C1P 135.9(15) . .
O3P S1P C1P 97.1(12) . .
O1P S1P C1P 94.3(12) . .
F3P C1P F2P 109(2) . .
F3P C1P F1P 105.7(19) . .
F2P C1P F1P 106(2) . .
F3P C1P S1P 113.1(17) . .
F2P C1P S1P 114.9(18) . .
F1P C1P S1P 107.9(15) . .
O2D S1D O1D 125.6(14) . .
O2D S1D O3D 111.2(12) . .
O1D S1D O3D 110.8(13) . .
O2D S1D C1D 103.3(10) . .
O1D S1D C1D 101.3(12) . .
O3D S1D C1D 100.7(11) . .
F2D C1D F3D 119.9(19) . .
F2D C1D F1D 93.2(18) . .
F3D C1D F1D 115(2) . .
F2D C1D S1D 116.1(16) . .
F3D C1D S1D 110.8(14) . .
F1D C1D S1D 98.2(15) . .
O3E S1E O1E 128(2) . .
O3E S1E O2E 113(2) . .
O1E S1E O2E 108(2) . .
O3E S1E C1E 106.8(18) . .
O1E S1E C1E 103.7(17) . .
O2E S1E C1E 91.2(17) . .
F3E C1E F1E 111(3) . .
F3E C1E F2E 105(2) . .
F1E C1E F2E 105(2) . .
F3E C1E S1E 115(2) . .
F1E C1E S1E 109(2) . .
F2E C1E S1E 110.8(18) . .
O1K S1K O3K 154(2) . .
O1K S1K O2K 93.5(18) . .
O3K S1K O2K 95.8(18) . .
O1K S1K C1K 103.2(17) . .
O3K S1K C1K 100.7(15) . .
O2K S1K C1K 90.2(16) . .
F1K C1K F3K 115(3) . .
F1K C1K F2K 116(3) . .
F3K C1K F2K 104(2) . .
F1K C1K S1K 107(2) . .
F3K C1K S1K 104(2) . .
F2K C1K S1K 111(2) . .
O3L S1L O2L 114(3) . .
O3L S1L O1L 114(3) . .
O2L S1L O1L 122(3) . .
O3L S1L C1L 103(2) . .
O2L S1L C1L 100(2) . .
O1L S1L C1L 100(2) . .
F2L C1L F1L 104(3) . .
F2L C1L F3L 105(3) . .
F1L C1L F3L 111(3) . .
F2L C1L S1L 115(2) . .
F1L C1L S1L 109(2) . .
F3L C1L S1L 112(2) . .
O2C S1C O3C 108.5(18) . .
O2C S1C O1C 113.8(16) . .
O3C S1C O1C 123(2) . .
O2C S1C C1C 100.5(11) . .
O3C S1C C1C 102.2(17) . .
O1C S1C C1C 105.9(14) . .
F2C C1C F1C 117(2) . .
F2C C1C F3C 107(2) . .
F1C C1C F3C 105(2) . .
F2C C1C S1C 107.2(17) . .
F1C C1C S1C 113.6(18) . .
F3C C1C S1C 106.5(19) . .
O2F S1F O3F 118.6(19) . .
O2F S1F O1F 119.0(17) . .
O3F S1F O1F 115.8(18) . .
O2F S1F C1F 92.9(14) . .
O3F S1F C1F 104.4(17) . .
O1F S1F C1F 98.8(14) . .
F1F C1F F3F 108(2) . .
F1F C1F F2F 127(3) . .
F3F C1F F2F 106(2) . .
F1F C1F S1F 108.3(18) . .
F3F C1F S1F 111(2) . .
F2F C1F S1F 95.9(17) . .
O2I S1I O3I 121(3) . .
O2I S1I O1I 113(2) . .
O3I S1I O1I 106(2) . .
O2I S1I C1I 115(2) . .
O3I S1I C1I 100.2(19) . .
O1I S1I C1I 98.6(17) . .
F2I C1I F1I 112(3) . .
F2I C1I F3I 108(3) . .
F1I C1I F3I 107(3) . .
F2I C1I S1I 113(2) . .
F1I C1I S1I 109(2) . .
F3I C1I S1I 109(2) . .
Zn1 O1W H1W 95(8) . .
Zn1 O1W H2W 133(8) . .
H1W O1W H2W 103(3) . .
C1S N1S Zn2 180.0 . .
N1S C1S C2S 180.0 . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C1S C2S H2S1 109.472(9) . 2_665
H2S1 C2S H2S1 141.1 . 2_665
H2S2 C2S H2S1 56.2 . 2_665
H2S3 C2S H2S1 56.3 . 2_665
C1S C2S H2S1 109.472(4) . 3_655
H2S1 C2S H2S1 83.6 . 3_655
H2S2 C2S H2S1 28.2 . 3_655
H2S3 C2S H2S1 131.2 . 3_655
H2S1 C2S H2S1 83.6 2_665 3_655
C1S C2S H2S1 109.472(5) . 4_565
H2S1 C2S H2S1 83.6 . 4_565
H2S2 C2S H2S1 131.2 . 4_565
H2S3 C2S H2S1 28.2 . 4_565
H2S1 C2S H2S1 83.6 2_665 4_565
H2S1 C2S H2S1 141.1 3_655 4_565
C1S C2S H2S2 109.470(5) . 2_665
H2S1 C2S H2S2 56.2 . 2_665
H2S2 C2S H2S2 141.1 . 2_665
H2S3 C2S H2S2 56.3 . 2_665
H2S1 C2S H2S2 109.5 2_665 2_665
H2S1 C2S H2S2 131.2 3_655 2_665
H2S1 C2S H2S2 28.3 4_565 2_665
C1S C2S H2S2 109.470(9) . 3_655
H2S1 C2S H2S2 131.2 . 3_655
H2S2 C2S H2S2 83.6 . 3_655
H2S3 C2S H2S2 28.2 . 3_655
H2S1 C2S H2S2 28.3 2_665 3_655
H2S1 C2S H2S2 109.5 3_655 3_655
H2S1 C2S H2S2 56.2 4_565 3_655
H2S2 C2S H2S2 83.6 2_665 3_655
C1S C2S H2S2 109.470(6) . 4_565
H2S1 C2S H2S2 28.3 . 4_565
H2S2 C2S H2S2 83.6 . 4_565
H2S3 C2S H2S2 131.2 . 4_565
H2S1 C2S H2S2 131.2 2_665 4_565
H2S1 C2S H2S2 56.2 3_655 4_565
H2S1 C2S H2S2 109.5 4_565 4_565
H2S2 C2S H2S2 83.6 2_665 4_565
H2S2 C2S H2S2 141.1 3_655 4_565
C1S C2S H2S3 109.472(5) . 2_665
H2S1 C2S H2S3 56.2 . 2_665
H2S2 C2S H2S3 56.3 . 2_665
H2S3 C2S H2S3 141.1 . 2_665
H2S1 C2S H2S3 109.5 2_665 2_665
H2S1 C2S H2S3 28.3 3_655 2_665
H2S1 C2S H2S3 131.2 4_565 2_665
H2S2 C2S H2S3 109.5 2_665 2_665
H2S2 C2S H2S3 131.2 3_655 2_665
H2S2 C2S H2S3 28.2 4_565 2_665
C1S C2S H2S3 109.472(5) . 3_655
H2S1 C2S H2S3 28.3 . 3_655
H2S2 C2S H2S3 131.2 . 3_655
H2S3 C2S H2S3 83.6 . 3_655
H2S1 C2S H2S3 131.2 2_665 3_655
H2S1 C2S H2S3 109.5 3_655 3_655
H2S1 C2S H2S3 56.2 4_565 3_655
H2S2 C2S H2S3 28.2 2_665 3_655
H2S2 C2S H2S3 109.5 3_655 3_655
H2S2 C2S H2S3 56.3 4_565 3_655
H2S3 C2S H2S3 83.6 2_665 3_655
C1S C2S H2S3 109.472(7) . 4_565
H2S1 C2S H2S3 131.2 . 4_565
H2S2 C2S H2S3 28.2 . 4_565
H2S3 C2S H2S3 83.6 . 4_565
H2S1 C2S H2S3 28.3 2_665 4_565
H2S1 C2S H2S3 56.2 3_655 4_565
H2S1 C2S H2S3 109.5 4_565 4_565
H2S2 C2S H2S3 131.2 2_665 4_565
H2S2 C2S H2S3 56.3 3_655 4_565
H2S2 C2S H2S3 109.5 4_565 4_565
H2S3 C2S H2S3 83.6 2_665 4_565
H2S3 C2S H2S3 141.1 3_655 4_565
C3S N2S Zn3 180.0 . .
N2S C3S C4S 180.0 . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
C3S C4S H4S1 109.464(8) . 2_665
H4S1 C4S H4S1 141.1 . 2_665
H4S2 C4S H4S1 56.3 . 2_665
H4S3 C4S H4S1 56.3 . 2_665
C3S C4S H4S1 109.464(5) . 3_655
H4S1 C4S H4S1 83.6 . 3_655
H4S2 C4S H4S1 131.2 . 3_655
H4S3 C4S H4S1 28.2 . 3_655
H4S1 C4S H4S1 83.6 2_665 3_655
C3S C4S H4S1 109.464(5) . 4_565
H4S1 C4S H4S1 83.6 . 4_565
H4S2 C4S H4S1 28.2 . 4_565
H4S3 C4S H4S1 131.2 . 4_565
H4S1 C4S H4S1 83.6 2_665 4_565
H4S1 C4S H4S1 141.1 3_655 4_565
C3S C4S H4S2 109.464(5) . 2_665
H4S1 C4S H4S2 56.3 . 2_665
H4S2 C4S H4S2 141.1 . 2_665
H4S3 C4S H4S2 56.3 . 2_665
H4S1 C4S H4S2 109.5 2_665 2_665
H4S1 C4S H4S2 28.2 3_655 2_665
H4S1 C4S H4S2 131.2 4_565 2_665
C3S C4S H4S2 109.464(5) . 3_655
H4S1 C4S H4S2 28.2 . 3_655
H4S2 C4S H4S2 83.6 . 3_655
H4S3 C4S H4S2 131.2 . 3_655
H4S1 C4S H4S2 131.2 2_665 3_655
H4S1 C4S H4S2 109.5 3_655 3_655
H4S1 C4S H4S2 56.3 4_565 3_655
H4S2 C4S H4S2 83.6 2_665 3_655
C3S C4S H4S2 109.464(6) . 4_565
H4S1 C4S H4S2 131.2 . 4_565
H4S2 C4S H4S2 83.6 . 4_565
H4S3 C4S H4S2 28.2 . 4_565
H4S1 C4S H4S2 28.2 2_665 4_565
H4S1 C4S H4S2 56.3 3_655 4_565
H4S1 C4S H4S2 109.5 4_565 4_565
H4S2 C4S H4S2 83.6 2_665 4_565
H4S2 C4S H4S2 141.1 3_655 4_565
C3S C4S H4S3 109.464(5) . 2_665
H4S1 C4S H4S3 56.3 . 2_665
H4S2 C4S H4S3 56.2 . 2_665
H4S3 C4S H4S3 141.1 . 2_665
H4S1 C4S H4S3 109.5 2_665 2_665
H4S1 C4S H4S3 131.2 3_655 2_665
H4S1 C4S H4S3 28.2 4_565 2_665
H4S2 C4S H4S3 109.5 2_665 2_665
H4S2 C4S H4S3 28.2 3_655 2_665
H4S2 C4S H4S3 131.2 4_565 2_665
C3S C4S H4S3 109.464(7) . 3_655
H4S1 C4S H4S3 131.2 . 3_655
H4S2 C4S H4S3 28.3 . 3_655
H4S3 C4S H4S3 83.6 . 3_655
H4S1 C4S H4S3 28.2 2_665 3_655
H4S1 C4S H4S3 109.5 3_655 3_655
H4S1 C4S H4S3 56.3 4_565 3_655
H4S2 C4S H4S3 131.2 2_665 3_655
H4S2 C4S H4S3 109.5 3_655 3_655
H4S2 C4S H4S3 56.3 4_565 3_655
H4S3 C4S H4S3 83.6 2_665 3_655
C3S C4S H4S3 109.464(6) . 4_565
H4S1 C4S H4S3 28.2 . 4_565
H4S2 C4S H4S3 131.2 . 4_565
H4S3 C4S H4S3 83.6 . 4_565
H4S1 C4S H4S3 131.2 2_665 4_565
H4S1 C4S H4S3 56.3 3_655 4_565
H4S1 C4S H4S3 109.5 4_565 4_565
H4S2 C4S H4S3 28.2 2_665 4_565
H4S2 C4S H4S3 56.3 3_655 4_565
H4S2 C4S H4S3 109.5 4_565 4_565
H4S3 C4S H4S3 83.6 2_665 4_565
H4S3 C4S H4S3 141.1 3_655 4_565
N3S C5S C6S 180.000(13) . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
C5S C6S H6S1 109.462(4) . 2_665
H6S1 C6S H6S1 141.1 . 2_665
H6S2 C6S H6S1 56.3 . 2_665
H6S3 C6S H6S1 56.3 . 2_665
C5S C6S H6S1 109.462(16) . 3_655
H6S1 C6S H6S1 83.6 . 3_655
H6S2 C6S H6S1 131.2 . 3_655
H6S3 C6S H6S1 28.2 . 3_655
H6S1 C6S H6S1 83.6 2_665 3_655
C5S C6S H6S1 109.462(8) . 4_565
H6S1 C6S H6S1 83.6 . 4_565
H6S2 C6S H6S1 28.3 . 4_565
H6S3 C6S H6S1 131.2 . 4_565
H6S1 C6S H6S1 83.6 2_665 4_565
H6S1 C6S H6S1 141.1 3_655 4_565
C5S C6S H6S2 109.463(12) . 2_665
H6S1 C6S H6S2 56.2 . 2_665
H6S2 C6S H6S2 141.1 . 2_665
H6S3 C6S H6S2 56.3 . 2_665
H6S1 C6S H6S2 109.5 2_665 2_665
H6S1 C6S H6S2 28.3 3_655 2_665
H6S1 C6S H6S2 131.2 4_565 2_665
C5S C6S H6S2 109.463(6) . 3_655
H6S1 C6S H6S2 28.3 . 3_655
H6S2 C6S H6S2 83.6 . 3_655
H6S3 C6S H6S2 131.2 . 3_655
H6S1 C6S H6S2 131.2 2_665 3_655
H6S1 C6S H6S2 109.5 3_655 3_655
H6S1 C6S H6S2 56.2 4_565 3_655
H6S2 C6S H6S2 83.6 2_665 3_655
C5S C6S H6S2 109.463(7) . 4_565
H6S1 C6S H6S2 131.2 . 4_565
H6S2 C6S H6S2 83.6 . 4_565
H6S3 C6S H6S2 28.2 . 4_565
H6S1 C6S H6S2 28.3 2_665 4_565
H6S1 C6S H6S2 56.2 3_655 4_565
H6S1 C6S H6S2 109.5 4_565 4_565
H6S2 C6S H6S2 83.6 2_665 4_565
H6S2 C6S H6S2 141.1 3_655 4_565
C5S C6S H6S3 109.466(7) . 2_665
H6S1 C6S H6S3 56.3 . 2_665
H6S2 C6S H6S3 56.3 . 2_665
H6S3 C6S H6S3 141.1 . 2_665
H6S1 C6S H6S3 109.5 2_665 2_665
H6S1 C6S H6S3 131.2 3_655 2_665
H6S1 C6S H6S3 28.2 4_565 2_665
H6S2 C6S H6S3 109.5 2_665 2_665
H6S2 C6S H6S3 28.2 3_655 2_665
H6S2 C6S H6S3 131.2 4_565 2_665
C5S C6S H6S3 109.466(5) . 3_655
H6S1 C6S H6S3 131.2 . 3_655
H6S2 C6S H6S3 28.2 . 3_655
H6S3 C6S H6S3 83.6 . 3_655
H6S1 C6S H6S3 28.2 2_665 3_655
H6S1 C6S H6S3 109.5 3_655 3_655
H6S1 C6S H6S3 56.3 4_565 3_655
H6S2 C6S H6S3 131.2 2_665 3_655
H6S2 C6S H6S3 109.5 3_655 3_655
H6S2 C6S H6S3 56.3 4_565 3_655
H6S3 C6S H6S3 83.6 2_665 3_655
C5S C6S H6S3 109.466(5) . 4_565
H6S1 C6S H6S3 28.2 . 4_565
H6S2 C6S H6S3 131.2 . 4_565
H6S3 C6S H6S3 83.6 . 4_565
H6S1 C6S H6S3 131.2 2_665 4_565
H6S1 C6S H6S3 56.3 3_655 4_565
H6S1 C6S H6S3 109.5 4_565 4_565
H6S2 C6S H6S3 28.2 2_665 4_565
H6S2 C6S H6S3 56.3 3_655 4_565
H6S2 C6S H6S3 109.5 4_565 4_565
H6S3 C6S H6S3 83.6 2_665 4_565
H6S3 C6S H6S3 141.1 3_655 4_565
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
N4S C7S C8S 175(4) . .
N5S C9S C10S 169(3) . .
C9S C10S H10A 110.6 . .
C9S C10S H10B 108.3 . .
H10A C10S H10B 109.5 . .
C9S C10S H10C 109.4 . .
H10A C10S H10C 109.5 . .
H10B C10S H10C 109.5 . .
N5A C9A C10A 155(4) . .
C9A C10A H10D 107.1 . .
C9A C10A H10E 114.7 . .
H10D C10A H10E 109.5 . .
C9A C10A H10F 106.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
N5B C9B C10B 151(3) . .
C9B C10B H10G 109.5 . .
C9B C10B H10H 109.5 . .
H10G C10B H10H 109.5 . .
C9B C10B H10I 109.5 . .
H10G C10B H10I 109.5 . .
H10H C10B H10I 109.5 . .
N6S C11S C12S 157(4) . .
C11S C12S H12A 109.5 . .
C11S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
C11S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N6A C11A C12A 162(6) . .
C11A C12A H12D 109.3 . .
C11A C12A H12E 107.9 . .
H12D C12A H12E 109.5 . .
C11A C12A H12F 111.1 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C13S C14S H14A 109.5 . .
C13S C14S H14B 109.5 . .
H14A C14S H14B 109.5 . .
C13S C14S H14C 109.5 . .
H14A C14S H14C 109.5 . .
H14B C14S H14C 109.5 . .
N7S C13S C14S 165(4) . .
N8S C15S C16S 160(5) . .
C15S C16S H16A 109.5 . .
C15S C16S H16B 109.5 . .
H16A C16S H16B 109.5 . .
C15S C16S H16C 109.5 . .
H16A C16S H16C 109.5 . .
H16B C16S H16C 109.5 . .
N9S C17S C18S 156(5) . .
C17S C18S H18A 104.7 . .
C17S C18S H18B 108.4 . .
H18A C18S H18B 109.5 . .
C17S C18S H18C 115.1 . .
H18A C18S H18C 109.5 . .
H18B C18S H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N5 2.107(6) .
Co1 N9 2.110(6) .
Co1 N3 2.123(6) 4_565
Co1 N4 2.144(5) 4_565
Co1 N6 2.145(6) .
Co1 N10 2.148(5) .
Co2 N11 2.110(5) .
Co2 N7 2.109(6) 3_655
Co2 N1 2.134(5) .
Co2 N2 2.140(5) .
Co2 N8 2.150(5) 3_655
Co2 N12 2.157(4) .
Zn1 N14 2.036(5) .
Zn1 N13 2.040(5) .
Zn1 N16 2.055(4) .
Zn1 N15 2.063(4) .
Zn1 O1W 2.249(5) .
Zn2 N18 2.054(4) 2_665
Zn2 N18 2.054(4) 4_565
Zn2 N18 2.054(4) 3_655
Zn2 N18 2.054(4) .
Zn2 N1S 2.318(16) .
Zn3 N17 2.052(5) .
Zn3 N17 2.052(5) 3_655
Zn3 N17 2.052(5) 4_565
Zn3 N17 2.052(5) 2_665
Zn3 N2S 2.261(18) .
N1 C1 1.339(8) .
N1 C5 1.353(8) .
N2 C6 1.281(7) .
N2 C7 1.427(6) .
N3 C13 1.327(10) .
N3 C17 1.355(11) .
N4 C18 1.242(8) .
N4 C19 1.443(7) .
N5 C29 1.337(9) .
N5 C25 1.340(8) .
N6 C30 1.255(9) .
N6 C31 1.445(7) .
N7 C37 1.340(9) .
N7 C41 1.359(10) .
N8 C42 1.278(7) .
N8 C43 1.440(7) .
N9 C49 1.342(9) .
N9 C53 1.345(9) .
N10 C54 1.263(8) .
N10 C55 1.426(7) .
N11 C65 1.319(8) .
N11 C61 1.342(8) .
N12 C66 1.256(7) .
N12 C67 1.437(6) .
N13 C77 1.374(7) .
N13 C74 1.387(7) .
N14 C82 1.369(7) .
N14 C79 1.392(7) .
N15 C84 1.377(7) .
N15 C87 1.382(7) .
N16 C92 1.374(6) .
N16 C89 1.378(7) .
N17 C94 1.380(8) .
N17 C97 1.381(7) .
N18 C102 1.365(6) .
N18 C99 1.375(6) .
C1 C2 1.416(10) .
C1 H1 0.9500 .
C2 C3 1.364(11) .
C2 H2 0.9500 .
C3 C4 1.358(10) .
C3 H3 0.9500 .
C4 C5 1.403(9) .
C4 H4 0.9500 .
C5 C6 1.446(8) .
C6 H6 0.9500 .
C7 C12 1.381(7) .
C7 C8 1.383(7) .
C8 C9 1.391(7) .
C8 H8 0.9500 .
C9 C10 1.401(8) .
C9 H9 0.9500 .
C10 C11 1.372(7) .
C10 C73 1.515(7) .
C11 C12 1.389(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.377(16) .
C13 H13 0.9500 .
C14 C15 1.32(2) .
C14 H14 0.9500 .
C15 C16 1.435(17) .
C15 H15 0.9500 .
C16 C17 1.347(12) .
C16 H16 0.9500 .
C17 C18 1.451(11) .
C18 H18 0.9500 .
C19 C24 1.367(8) .
C19 C20 1.382(8) .
C20 C21 1.385(8) .
C20 H20 0.9500 .
C21 C22 1.372(8) .
C21 H21 0.9500 .
C22 C23 1.374(8) .
C22 C78 1.501(8) .
C23 C24 1.393(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.411(12) .
C25 H25 0.9500 .
C26 C27 1.324(14) .
C26 H26 0.9500 .
C27 C28 1.371(13) .
C27 H27 0.9500 .
C28 C29 1.390(11) .
C28 H28 0.9500 .
C29 C30 1.474(10) .
C30 H30 0.9500 .
C31 C36 1.368(8) .
C31 C32 1.389(8) .
C32 C33 1.378(8) .
C32 H32 0.9500 .
C33 C34 1.390(8) .
C33 H33 0.9500 .
C34 C35 1.385(8) .
C34 C83 1.493(7) .
C35 C36 1.399(8) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.406(15) .
C37 H37 0.9500 .
C38 C39 1.343(17) .
C38 H38 0.9500 .
C39 C40 1.386(16) .
C39 H39 0.9500 .
C40 C41 1.372(11) .
C40 H40 0.9500 .
C41 C42 1.445(10) .
C42 H42 0.9500 .
C43 C48 1.362(8) .
C43 C44 1.392(7) .
C44 C45 1.378(7) .
C44 H44 0.9500 .
C45 C46 1.393(7) .
C45 H45 0.9500 .
C46 C47 1.382(7) .
C46 C88 1.472(8) .
C47 C48 1.371(8) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.369(12) .
C49 H49 0.9500 .
C50 C51 1.336(13) .
C50 H50 0.9500 .
C51 C52 1.402(11) .
C51 H51 0.9500 .
C52 C53 1.353(10) .
C52 H52 0.9500 .
C53 C54 1.462(9) .
C54 H54 0.9500 .
C55 C59 1.386(8) .
C55 C56 1.389(9) .
C56 C57 1.390(8) .
C56 H56 0.9500 .
C57 C58 1.399(8) .
C57 H57 0.9500 .
C58 C60 1.404(9) .
C58 C93 1.491(8) .
C59 C60 1.377(8) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.398(12) .
C61 H61 0.9500 .
C62 C63 1.383(13) .
C62 H62 0.9500 .
C63 C64 1.380(11) .
C63 H63 0.9500 .
C64 C65 1.400(10) .
C64 H64 0.9500 .
C65 C66 1.485(8) .
C66 H66 0.9500 .
C67 C68 1.369(7) .
C67 C72 1.380(7) .
C68 C69 1.392(7) .
C68 H68 0.9500 .
C69 C70 1.379(7) .
C69 H69 0.9500 .
C70 C71 1.366(7) .
C70 C98 1.513(6) .
C71 C72 1.397(7) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.376(8) .
C73 C92 1.410(7) .
C74 C75 1.453(8) .
C75 C76 1.332(8) .
C75 H75 0.9500 .
C76 C77 1.433(8) .
C76 H76 0.9500 .
C77 C78 1.405(8) .
C78 C79 1.397(8) .
C79 C80 1.433(8) .
C80 C81 1.349(8) .
C80 H80 0.9500 .
C81 C82 1.438(8) .
C81 H81 0.9500 .
C82 C83 1.422(8) .
C83 C84 1.377(8) .
C84 C85 1.442(8) .
C85 C86 1.346(8) .
C85 H85 0.9500 .
C86 C87 1.437(7) .
C86 H86 0.9500 .
C87 C88 1.411(7) .
C88 C89 1.412(7) .
C89 C90 1.438(7) .
C90 C91 1.345(7) .
C90 H90 0.9500 .
C91 C92 1.442(7) .
C91 H91 0.9500 .
C93 C97 1.392(8) 3_655
C93 C94 1.403(8) .
C94 C95 1.427(8) .
C95 C96 1.329(9) .
C95 H95 0.9500 .
C96 C97 1.439(9) .
C96 H96 0.9500 .
C98 C102 1.400(7) 3_655
C98 C99 1.412(7) .
C99 C100 1.432(7) .
C100 C101 1.344(7) .
C100 H100 0.9500 .
C101 C102 1.438(7) .
C101 H101 0.9500 .
C107 C108 1.3900 .
C107 C112 1.3900 .
C107 H107 0.9500 .
C108 C109 1.3900 .
C108 H108 0.9500 .
C109 C110 1.3900 .
C109 H109 0.9500 .
C110 C111 1.3900 .
C110 H110 0.9500 .
C111 C112 1.3900 .
C111 H111 0.9500 .
C112 H112 0.9500 .
C207 C208 1.3900 .
C207 C212 1.3900 .
C207 H207 0.9500 .
C208 C209 1.3900 .
C208 H208 0.9500 .
C209 C210 1.3900 .
C209 H209 0.9500 .
C210 C211 1.3900 .
C210 H210 0.9500 .
C211 C212 1.3900 .
C211 H211 0.9500 .
C212 H212 0.9500 .
C113 C114 1.3900 .
C113 C118 1.3900 .
C113 H113 0.9500 .
C114 C115 1.3900 .
C114 H114 0.9500 .
C115 C116 1.3900 .
C115 H115 0.9500 .
C116 C117 1.3900 .
C116 H116 0.9500 .
C117 C118 1.3900 .
C117 H117 0.9500 .
C118 H118 0.9500 .
C119 C120 1.3900 .
C119 C124 1.3900 .
C119 H119 0.9500 .
C120 C121 1.3900 .
C120 H120 0.9500 .
C121 C122 1.3900 .
C121 H121 0.9500 .
C122 C123 1.3900 .
C122 H122 0.9500 .
C123 C124 1.3900 .
C123 H123 0.9500 .
C124 H124 0.9500 .
C220 C221 1.3900 .
C220 C219 1.3900 .
C220 H220 0.9500 .
C221 C222 1.3900 .
C221 H221 0.9500 .
C222 C223 1.3900 .
C222 H222 0.9500 .
C223 C224 1.3900 .
C223 H223 0.9500 .
C224 C219 1.3900 .
C224 H224 0.9500 .
C219 H219 0.9500 .
C319 C320 1.3900 .
C319 C324 1.3900 .
C319 H319 0.9500 .
C320 C321 1.3900 .
C320 H320 0.9500 .
C321 C322 1.3900 .
C321 H321 0.9500 .
C322 C323 1.3900 .
C322 H322 0.9500 .
C323 C324 1.3900 .
C323 H323 0.9500 .
C324 H324 0.9500 .
C125 C126 1.3900 .
C125 C130 1.3900 .
C125 H125 0.9500 .
C126 C127 1.3900 .
C126 H126 0.9500 .
C127 C128 1.3900 .
C127 H127 0.9500 .
C128 C129 1.3900 .
C128 H128 0.9500 .
C129 C130 1.3900 .
C129 H129 0.9500 .
C130 H130 0.9500 .
C131 C132 1.3900 .
C131 C136 1.3900 .
C131 H131 0.9500 .
C132 C133 1.3900 .
C132 H132 0.9500 .
C133 C134 1.3900 .
C133 H133 0.9500 .
C134 C135 1.3900 .
C134 H134 0.9500 .
C135 C136 1.3900 .
C135 H135 0.9500 .
C136 H136 0.9500 .
C137 C138 1.32(2) .
C137 C139 1.36(2) .
C137 H137 0.9500 .
C138 C138 1.20(3) 2_655
C138 H138 0.9500 .
C139 C139 1.36(3) 2_655
C139 H139 0.9500 .
S1A O2A 1.40(2) .
S1A O3A 1.42(2) .
S1A O1A 1.474(19) .
S1A C1A 1.97(2) .
C1A F2A 1.298(16) .
C1A F3A 1.309(17) .
C1A F1A 1.319(17) .
S1H O2H 1.37(2) .
S1H O1H 1.466(19) .
S1H O3H 1.467(19) .
S1H C1H 2.07(2) .
C1H F2H 1.298(17) .
C1H F3H 1.320(17) .
C1H F1H 1.348(17) .
S1M O1M 1.34(2) .
S1M O3M 1.43(3) .
S1M O2M 1.48(2) .
S1M C1M 2.01(2) .
C1M F2M 1.315(19) .
C1M F1M 1.321(19) .
C1M F3M 1.329(19) .
S1B O2B 1.368(17) .
S1B O3B 1.466(18) .
S1B O1B 1.427(17) .
S1B C1B 2.007(19) .
F2B C1B 1.329(18) .
F1B C1B 1.296(18) .
C1B F3B 1.317(18) .
S1G O2G 1.38(2) .
S1G O3G 1.43(3) .
S1G O1G 1.45(3) .
S1G C1G 2.12(2) .
C1G F2G 1.299(19) .
C1G F1G 1.308(19) .
C1G F3G 1.32(2) .
S1J O1J 1.38(2) .
S1J O2J 1.41(2) .
S1J O3J 1.45(2) .
S1J C1J 2.05(2) .
C1J F1J 1.306(18) .
C1J F3J 1.331(19) .
C1J F2J 1.336(18) .
S1N O2N 1.44(3) .
S1N O3N 1.42(2) .
S1N O1N 1.40(2) .
S1N C1N 2.06(2) .
F2N C1N 1.31(2) .
C1N F3N 1.325(19) .
C1N F1N 1.32(2) .
S1P O2P 1.374(19) .
S1P O3P 1.447(19) .
S1P O1P 1.512(19) .
S1P C1P 1.994(19) .
C1P F3P 1.292(18) .
C1P F2P 1.319(17) .
C1P F1P 1.333(18) .
S1D O2D 1.398(15) .
S1D O1D 1.455(18) .
S1D O3D 1.482(17) .
S1D C1D 1.994(19) .
C1D F2D 1.247(17) .
C1D F3D 1.292(17) .
C1D F1D 1.325(18) .
S1E O3E 1.33(2) .
S1E O1E 1.42(2) .
S1E O2E 1.48(2) .
S1E C1E 2.11(2) .
C1E F3E 1.310(19) .
C1E F1E 1.329(19) .
C1E F2E 1.337(19) .
S1K O1K 1.34(2) .
S1K O3K 1.36(2) .
S1K O2K 1.64(2) .
S1K C1K 2.08(2) .
C1K F1K 1.318(19) .
C1K F3K 1.321(19) .
C1K F2K 1.334(19) .
S1L O3L 1.42(3) .
S1L O2L 1.43(3) .
S1L O1L 1.43(3) .
S1L C1L 2.08(2) .
C1L F2L 1.33(2) .
C1L F1L 1.335(19) .
C1L F3L 1.336(19) .
S1C O2C 1.393(17) .
S1C O3C 1.40(2) .
S1C O1C 1.42(2) .
S1C C1C 2.01(2) .
C1C F2C 1.284(18) .
C1C F1C 1.323(18) .
C1C F3C 1.342(19) .
S1F O2F 1.383(19) .
S1F O3F 1.43(2) .
S1F O1F 1.43(2) .
S1F C1F 2.04(2) .
F1F C1F 1.294(18) .
C1F F3F 1.307(19) .
C1F F2F 1.328(18) .
S1I O2I 1.31(2) .
S1I O3I 1.44(2) .
S1I O1I 1.53(2) .
S1I C1I 2.03(2) .
C1I F2I 1.313(19) .
C1I F1I 1.318(19) .
C1I F3I 1.336(19) .
O1W H1W 0.846(10) .
O1W H2W 0.846(10) .
N1S C1S 1.18(2) .
C1S C2S 1.44(3) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C2S H2S1 0.9799 2_665
C2S H2S1 0.9799 3_655
C2S H2S1 0.9799 4_565
C2S H2S2 0.9800 2_665
C2S H2S2 0.9800 3_655
C2S H2S2 0.9800 4_565
C2S H2S3 0.9799 2_665
C2S H2S3 0.9799 3_655
C2S H2S3 0.9799 4_565
N2S C3S 1.16(2) .
C3S C4S 1.47(3) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C4S H4S1 0.9801 2_665
C4S H4S1 0.9801 3_655
C4S H4S1 0.9801 4_565
C4S H4S2 0.9801 2_665
C4S H4S2 0.9801 3_655
C4S H4S2 0.9801 4_565
C4S H4S3 0.9801 2_665
C4S H4S3 0.9801 3_655
C4S H4S3 0.9801 4_565
N3S C5S 1.158(17) .
C5S C6S 1.452(17) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
C6S H6S1 0.9800 2_665
C6S H6S1 0.9800 3_655
C6S H6S1 0.9800 4_565
C6S H6S2 0.9799 2_665
C6S H6S2 0.9799 3_655
C6S H6S2 0.9799 4_565
C6S H6S3 0.9798 2_665
C6S H6S3 0.9798 3_655
C6S H6S3 0.9798 4_565
N4S C7S 1.157(16) .
C8S C7S 1.448(16) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
N5S C9S 1.157(15) .
C9S C10S 1.462(16) .
C10S H10A 0.9800 .
C10S H10B 0.9800 .
C10S H10C 0.9800 .
N5A C9A 1.195(18) .
C9A C10A 1.489(18) .
C10A H10D 0.9801 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C9B N5B 1.172(16) .
C9B C10B 1.493(17) .
C10B H10G 0.9800 .
C10B H10H 0.9800 .
C10B H10I 0.9800 .
C11S N6S 1.163(17) .
C11S C12S 1.491(17) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
N6A C11A 1.182(18) .
C11A C12A 1.448(18) .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9801 .
N7S C13S 1.143(16) .
C14S C13S 1.466(17) .
C14S H14A 0.9800 .
C14S H14B 0.9800 .
C14S H14C 0.9800 .
C15S N8S 1.168(17) .
C15S C16S 1.480(18) .
C16S H16A 0.9800 .
C16S H16B 0.9800 .
C16S H16C 0.9800 .
C17S N9S 1.175(18) .
C17S C18S 1.481(18) .
C18S H18A 0.9801 .
C18S H18B 0.9800 .
C18S H18C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 1.7(11) . .
Co2 N1 C1 C2 -172.0(6) . .
N1 C1 C2 C3 -1.6(13) . .
C1 C2 C3 C4 1.0(15) . .
C2 C3 C4 C5 -0.5(14) . .
C1 N1 C5 C4 -1.2(10) . .
Co2 N1 C5 C4 173.4(6) . .
C1 N1 C5 C6 178.9(6) . .
Co2 N1 C5 C6 -6.4(7) . .
C3 C4 C5 N1 0.7(12) . .
C3 C4 C5 C6 -179.5(8) . .
C7 N2 C6 C5 176.5(5) . .
Co2 N2 C6 C5 5.4(7) . .
N1 C5 C6 N2 0.7(9) . .
C4 C5 C6 N2 -179.1(6) . .
C6 N2 C7 C12 -65.0(7) . .
Co2 N2 C7 C12 104.4(5) . .
C6 N2 C7 C8 116.0(6) . .
Co2 N2 C7 C8 -74.6(6) . .
C12 C7 C8 C9 1.7(8) . .
N2 C7 C8 C9 -179.4(5) . .
C7 C8 C9 C10 -0.5(8) . .
C8 C9 C10 C11 -1.0(8) . .
C8 C9 C10 C73 177.3(5) . .
C9 C10 C11 C12 1.4(8) . .
C73 C10 C11 C12 -176.9(5) . .
C8 C7 C12 C11 -1.3(8) . .
N2 C7 C12 C11 179.7(5) . .
C10 C11 C12 C7 -0.3(8) . .
C17 N3 C13 C14 -4.9(16) . .
Co1 N3 C13 C14 177.7(10) 3_655 .
N3 C13 C14 C15 8(2) . .
C13 C14 C15 C16 -5(3) . .
C14 C15 C16 C17 0(2) . .
C15 C16 C17 N3 3.0(17) . .
C15 C16 C17 C18 -177.2(11) . .
C13 N3 C17 C16 -0.4(14) . .
Co1 N3 C17 C16 177.3(8) 3_655 .
C13 N3 C17 C18 179.8(8) . .
Co1 N3 C17 C18 -2.5(9) 3_655 .
C19 N4 C18 C17 178.8(6) . .
Co1 N4 C18 C17 1.5(9) 3_655 .
C16 C17 C18 N4 -179.2(9) . .
N3 C17 C18 N4 0.7(11) . .
C18 N4 C19 C24 105.0(7) . .
Co1 N4 C19 C24 -78.0(6) 3_655 .
C18 N4 C19 C20 -77.2(8) . .
Co1 N4 C19 C20 99.7(6) 3_655 .
C24 C19 C20 C21 -0.8(9) . .
N4 C19 C20 C21 -178.5(5) . .
C19 C20 C21 C22 -0.4(9) . .
C20 C21 C22 C23 1.1(9) . .
C20 C21 C22 C78 -177.6(5) . .
C21 C22 C23 C24 -0.6(9) . .
C78 C22 C23 C24 178.1(5) . .
C20 C19 C24 C23 1.2(9) . .
N4 C19 C24 C23 178.9(5) . .
C22 C23 C24 C19 -0.5(9) . .
C29 N5 C25 C26 0.0(11) . .
Co1 N5 C25 C26 -174.2(6) . .
N5 C25 C26 C27 1.5(16) . .
C25 C26 C27 C28 -1.6(18) . .
C26 C27 C28 C29 0.3(17) . .
C25 N5 C29 C28 -1.4(12) . .
Co1 N5 C29 C28 173.6(7) . .
C25 N5 C29 C30 -177.4(6) . .
Co1 N5 C29 C30 -2.4(8) . .
C27 C28 C29 N5 1.3(15) . .
C27 C28 C29 C30 177.0(9) . .
C31 N6 C30 C29 176.6(6) . .
Co1 N6 C30 C29 2.6(8) . .
N5 C29 C30 N6 -0.2(10) . .
C28 C29 C30 N6 -176.3(8) . .
C30 N6 C31 C36 -75.7(8) . .
Co1 N6 C31 C36 97.0(6) . .
C30 N6 C31 C32 107.9(7) . .
Co1 N6 C31 C32 -79.3(7) . .
C36 C31 C32 C33 1.5(10) . .
N6 C31 C32 C33 177.8(6) . .
C31 C32 C33 C34 -0.4(11) . .
C32 C33 C34 C35 -0.1(10) . .
C32 C33 C34 C83 177.5(6) . .
C33 C34 C35 C36 -0.5(9) . .
C83 C34 C35 C36 -178.0(5) . .
C32 C31 C36 C35 -2.0(9) . .
N6 C31 C36 C35 -178.4(5) . .
C34 C35 C36 C31 1.5(9) . .
C41 N7 C37 C38 0.4(13) . .
Co2 N7 C37 C38 179.1(8) 4_565 .
N7 C37 C38 C39 0(2) . .
C37 C38 C39 C40 -5(2) . .
C38 C39 C40 C41 8(2) . .
C37 N7 C41 C40 3.3(12) . .
Co2 N7 C41 C40 -175.6(8) 4_565 .
C37 N7 C41 C42 176.7(7) . .
Co2 N7 C41 C42 -2.2(8) 4_565 .
C39 C40 C41 N7 -7.7(17) . .
C39 C40 C41 C42 179.3(11) . .
C43 N8 C42 C41 -178.0(6) . .
Co2 N8 C42 C41 3.9(8) 4_565 .
N7 C41 C42 N8 -1.3(10) . .
C40 C41 C42 N8 172.0(9) . .
C42 N8 C43 C48 102.3(6) . .
Co2 N8 C43 C48 -79.8(6) 4_565 .
C42 N8 C43 C44 -80.6(6) . .
Co2 N8 C43 C44 97.2(5) 4_565 .
C48 C43 C44 C45 -1.4(8) . .
N8 C43 C44 C45 -178.4(5) . .
C43 C44 C45 C46 0.0(8) . .
C44 C45 C46 C47 1.2(7) . .
C44 C45 C46 C88 -178.6(5) . .
C45 C46 C47 C48 -1.0(8) . .
C88 C46 C47 C48 178.7(5) . .
C44 C43 C48 C47 1.5(8) . .
N8 C43 C48 C47 178.6(5) . .
C46 C47 C48 C43 -0.3(9) . .
C53 N9 C49 C50 0.9(14) . .
Co1 N9 C49 C50 -173.2(8) . .
N9 C49 C50 C51 0.9(18) . .
C49 C50 C51 C52 -1.5(18) . .
C50 C51 C52 C53 0.2(16) . .
C49 N9 C53 C52 -2.3(12) . .
Co1 N9 C53 C52 172.7(7) . .
C49 N9 C53 C54 179.7(7) . .
Co1 N9 C53 C54 -5.3(8) . .
C51 C52 C53 N9 1.7(13) . .
C51 C52 C53 C54 179.6(8) . .
C55 N10 C54 C53 179.2(6) . .
Co1 N10 C54 C53 8.0(7) . .
N9 C53 C54 N10 -2.0(9) . .
C52 C53 C54 N10 -180.0(7) . .
C54 N10 C55 C59 -67.0(8) . .
Co1 N10 C55 C59 102.7(6) . .
C54 N10 C55 C56 116.2(7) . .
Co1 N10 C55 C56 -74.1(7) . .
C59 C55 C56 C57 0.8(9) . .
N10 C55 C56 C57 177.6(6) . .
C55 C56 C57 C58 0.5(9) . .
C56 C57 C58 C60 -1.1(9) . .
C56 C57 C58 C93 178.6(6) . .
C56 C55 C59 C60 -1.5(10) . .
N10 C55 C59 C60 -178.4(6) . .
C55 C59 C60 C58 0.9(10) . .
C57 C58 C60 C59 0.4(9) . .
C93 C58 C60 C59 -179.3(6) . .
C65 N11 C61 C62 -0.6(13) . .
Co2 N11 C61 C62 178.9(7) . .
N11 C61 C62 C63 2.7(16) . .
C61 C62 C63 C64 -1.7(18) . .
C62 C63 C64 C65 -1.1(17) . .
C61 N11 C65 C64 -2.4(12) . .
Co2 N11 C65 C64 178.0(7) . .
C61 N11 C65 C66 179.4(7) . .
Co2 N11 C65 C66 -0.2(8) . .
C63 C64 C65 N11 3.3(14) . .
C63 C64 C65 C66 -178.6(9) . .
C67 N12 C66 C65 178.1(5) . .
Co2 N12 C66 C65 2.4(7) . .
N11 C65 C66 N12 -1.6(10) . .
C64 C65 C66 N12 -179.9(7) . .
C66 N12 C67 C68 -74.8(7) . .
Co2 N12 C67 C68 100.2(5) . .
C66 N12 C67 C72 108.4(6) . .
Co2 N12 C67 C72 -76.6(6) . .
C72 C67 C68 C69 -1.3(8) . .
N12 C67 C68 C69 -178.1(5) . .
C67 C68 C69 C70 -0.9(8) . .
C68 C69 C70 C71 2.4(7) . .
C68 C69 C70 C98 -177.8(5) . .
C69 C70 C71 C72 -1.7(8) . .
C98 C70 C71 C72 178.4(5) . .
C68 C67 C72 C71 2.0(8) . .
N12 C67 C72 C71 178.7(5) . .
C70 C71 C72 C67 -0.4(8) . .
C11 C10 C73 C74 62.5(7) . .
C9 C10 C73 C74 -115.8(6) . .
C11 C10 C73 C92 -119.0(6) . .
C9 C10 C73 C92 62.6(6) . .
C92 C73 C74 N13 -1.0(9) . .
C10 C73 C74 N13 177.3(5) . .
C92 C73 C74 C75 -179.7(6) . .
C10 C73 C74 C75 -1.4(8) . .
C77 N13 C74 C73 -177.6(5) . .
Zn1 N13 C74 C73 -8.1(8) . .
C77 N13 C74 C75 1.3(6) . .
Zn1 N13 C74 C75 170.8(4) . .
C73 C74 C75 C76 177.7(6) . .
N13 C74 C75 C76 -1.2(7) . .
C74 C75 C76 C77 0.6(8) . .
C74 N13 C77 C78 -180.0(5) . .
Zn1 N13 C77 C78 10.3(8) . .
C74 N13 C77 C76 -0.9(6) . .
Zn1 N13 C77 C76 -170.7(4) . .
C75 C76 C77 N13 0.2(7) . .
C75 C76 C77 C78 179.2(6) . .
N13 C77 C78 C79 0.6(9) . .
C76 C77 C78 C79 -178.2(6) . .
N13 C77 C78 C22 -177.0(5) . .
C76 C77 C78 C22 4.2(9) . .
C21 C22 C78 C79 68.0(7) . .
C23 C22 C78 C79 -110.7(6) . .
C21 C22 C78 C77 -114.2(6) . .
C23 C22 C78 C77 67.1(7) . .
C82 N14 C79 C78 -177.0(5) . .
Zn1 N14 C79 C78 -5.8(8) . .
C82 N14 C79 C80 1.4(6) . .
Zn1 N14 C79 C80 172.5(4) . .
C77 C78 C79 N14 -3.1(9) . .
C22 C78 C79 N14 174.6(5) . .
C77 C78 C79 C80 178.8(6) . .
C22 C78 C79 C80 -3.5(8) . .
N14 C79 C80 C81 -1.0(7) . .
C78 C79 C80 C81 177.3(6) . .
C79 C80 C81 C82 0.3(7) . .
C79 N14 C82 C83 177.9(5) . .
Zn1 N14 C82 C83 7.0(7) . .
C79 N14 C82 C81 -1.2(6) . .
Zn1 N14 C82 C81 -172.1(4) . .
C80 C81 C82 N14 0.6(7) . .
C80 C81 C82 C83 -178.6(5) . .
N14 C82 C83 C84 1.8(9) . .
C81 C82 C83 C84 -179.1(5) . .
N14 C82 C83 C34 -177.4(5) . .
C81 C82 C83 C34 1.6(8) . .
C35 C34 C83 C84 69.6(7) . .
C33 C34 C83 C84 -107.8(7) . .
C35 C34 C83 C82 -111.1(6) . .
C33 C34 C83 C82 71.5(7) . .
C82 C83 C84 N15 -2.8(9) . .
C34 C83 C84 N15 176.4(5) . .
C82 C83 C84 C85 -180.0(5) . .
C34 C83 C84 C85 -0.7(8) . .
C87 N15 C84 C83 -177.9(5) . .
Zn1 N15 C84 C83 -5.0(7) . .
C87 N15 C84 C85 -0.3(5) . .
Zn1 N15 C84 C85 172.6(3) . .
C83 C84 C85 C86 178.2(5) . .
N15 C84 C85 C86 0.6(6) . .
C84 C85 C86 C87 -0.6(6) . .
C84 N15 C87 C88 -177.3(5) . .
Zn1 N15 C87 C88 9.8(7) . .
C84 N15 C87 C86 -0.1(5) . .
Zn1 N15 C87 C86 -173.0(3) . .
C85 C86 C87 N15 0.4(6) . .
C85 C86 C87 C88 177.7(5) . .
N15 C87 C88 C89 -0.4(8) . .
C86 C87 C88 C89 -177.2(5) . .
N15 C87 C88 C46 -179.2(4) . .
C86 C87 C88 C46 4.0(7) . .
C47 C46 C88 C87 66.5(7) . .
C45 C46 C88 C87 -113.8(5) . .
C47 C46 C88 C89 -112.4(6) . .
C45 C46 C88 C89 67.3(6) . .
C92 N16 C89 C88 -177.8(4) . .
Zn1 N16 C89 C88 -0.2(7) . .
C92 N16 C89 C90 0.0(5) . .
Zn1 N16 C89 C90 177.6(3) . .
C87 C88 C89 N16 -4.8(8) . .
C46 C88 C89 N16 174.0(4) . .
C87 C88 C89 C90 177.7(5) . .
C46 C88 C89 C90 -3.5(7) . .
N16 C89 C90 C91 0.1(5) . .
C88 C89 C90 C91 177.9(4) . .
C89 C90 C91 C92 -0.2(5) . .
C89 N16 C92 C73 -179.7(5) . .
Zn1 N16 C92 C73 2.7(7) . .
C89 N16 C92 C91 -0.1(5) . .
Zn1 N16 C92 C91 -177.8(3) . .
C74 C73 C92 N16 3.8(8) . .
C10 C73 C92 N16 -174.5(4) . .
C74 C73 C92 C91 -175.7(5) . .
C10 C73 C92 C91 6.0(7) . .
C90 C91 C92 N16 0.2(5) . .
C90 C91 C92 C73 179.7(5) . .
C57 C58 C93 C97 -114.4(7) . 3_655
C60 C58 C93 C97 65.3(8) . 3_655
C57 C58 C93 C94 64.0(9) . .
C60 C58 C93 C94 -116.3(7) . .
C97 N17 C94 C93 179.7(6) . .
Zn3 N17 C94 C93 -3.1(10) . .
C97 N17 C94 C95 -1.3(7) . .
Zn3 N17 C94 C95 176.0(4) . .
C97 C93 C94 N17 -1.0(11) 3_655 .
C58 C93 C94 N17 -179.3(6) . .
C97 C93 C94 C95 -179.9(7) 3_655 .
C58 C93 C94 C95 1.8(10) . .
N17 C94 C95 C96 1.2(8) . .
C93 C94 C95 C96 -179.8(7) . .
C94 C95 C96 C97 -0.6(8) . .
C94 N17 C97 C93 -177.1(6) . 4_565
Zn3 N17 C97 C93 5.7(9) . 4_565
C94 N17 C97 C96 0.9(7) . .
Zn3 N17 C97 C96 -176.3(4) . .
C95 C96 C97 N17 -0.2(8) . .
C95 C96 C97 C93 177.8(7) . 4_565
C71 C70 C98 C102 62.7(7) . 3_655
C69 C70 C98 C102 -117.1(6) . 3_655
C71 C70 C98 C99 -116.7(6) . .
C69 C70 C98 C99 63.5(7) . .
C102 N18 C99 C98 -177.2(5) . .
Zn2 N18 C99 C98 6.1(8) . .
C102 N18 C99 C100 -0.2(6) . .
Zn2 N18 C99 C100 -176.9(4) . .
C102 C98 C99 N18 -1.9(9) 3_655 .
C70 C98 C99 N18 177.5(5) . .
C102 C98 C99 C100 -178.4(6) 3_655 .
C70 C98 C99 C100 0.9(8) . .
N18 C99 C100 C101 1.1(7) . .
C98 C99 C100 C101 178.0(6) . .
C99 C100 C101 C102 -1.4(7) . .
C99 N18 C102 C98 179.1(5) . 4_565
Zn2 N18 C102 C98 -4.1(8) . 4_565
C99 N18 C102 C101 -0.7(6) . .
Zn2 N18 C102 C101 176.0(4) . .
C100 C101 C102 N18 1.4(7) . .
C100 C101 C102 C98 -178.4(6) . 4_565
C112 C107 C108 C109 0.0 . .
C107 C108 C109 C110 0.0 . .
C108 C109 C110 C111 0.0 . .
C109 C110 C111 C112 0.0 . .
C110 C111 C112 C107 0.0 . .
C108 C107 C112 C111 0.0 . .
C212 C207 C208 C209 0.0 . .
C207 C208 C209 C210 0.0 . .
C208 C209 C210 C211 0.0 . .
C209 C210 C211 C212 0.0 . .
C210 C211 C212 C207 0.0 . .
C208 C207 C212 C211 0.0 . .
C118 C113 C114 C115 0.0 . .
C113 C114 C115 C116 0.0 . .
C114 C115 C116 C117 0.0 . .
C115 C116 C117 C118 0.0 . .
C116 C117 C118 C113 0.0 . .
C114 C113 C118 C117 0.0 . .
C124 C119 C120 C121 0.0 . .
C119 C120 C121 C122 0.0 . .
C120 C121 C122 C123 0.0 . .
C121 C122 C123 C124 0.0 . .
C122 C123 C124 C119 0.0 . .
C120 C119 C124 C123 0.0 . .
C219 C220 C221 C222 0.0 . .
C220 C221 C222 C223 0.0 . .
C221 C222 C223 C224 0.0 . .
C222 C223 C224 C219 0.0 . .
C223 C224 C219 C220 0.0 . .
C221 C220 C219 C224 0.0 . .
C324 C319 C320 C321 0.0 . .
C319 C320 C321 C322 0.0 . .
C320 C321 C322 C323 0.0 . .
C321 C322 C323 C324 0.0 . .
C322 C323 C324 C319 0.0 . .
C320 C319 C324 C323 0.0 . .
C130 C125 C126 C127 0.0 . .
C125 C126 C127 C128 0.0 . .
C126 C127 C128 C129 0.0 . .
C127 C128 C129 C130 0.0 . .
C128 C129 C130 C125 0.0 . .
C126 C125 C130 C129 0.0 . .
C136 C131 C132 C133 0.0 . .
C131 C132 C133 C134 0.0 . .
C132 C133 C134 C135 0.0 . .
C133 C134 C135 C136 0.0 . .
C134 C135 C136 C131 0.0 . .
C132 C131 C136 C135 0.0 . .
C139 C137 C138 C138 -2(3) . 2_655
C138 C137 C139 C139 4(2) . 2_655
