#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:05:44 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/45/1554598.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_1554598
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
'C531.5 H392.25 F48 N82.25 Ni8 O53.25 S16 Zn6'
_chemical_formula_weight         11069.86
_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                   34.210(5)
_cell_length_b                   34.210(5)
_cell_length_c                   27.215(5)
_cell_measurement_reflns_used    52777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6318616223
_cell_measurement_theta_min      1.46961044914
_cell_volume                     31850(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109166
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.360
_diffrn_reflns_theta_max         20.360
_diffrn_reflns_theta_min         1.092
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.531
_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    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             11350
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2025
_refine_ls_number_reflns         17157
_refine_ls_number_restraints     3990
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.1210
_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)+(0.2000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3372
_refine_ls_wR_factor_ref         0.3532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11538
_reflns_number_total             17157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc05085f2.cif
_cod_data_source_block           egp309a_sq
_cod_original_cell_volume        31852(11)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum
'C531.50 H392.25 F48 N82.25 Ni8 O53.25 S16 Zn6'
_cod_database_code               1554598
_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   0.979
_shelx_estimated_absorpt_t_max   0.989
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
Ni1 Ni 0.45514(4) 0.65482(4) 0.04824(6) 0.1368(5) Uani 1 1 d . . . . .
Ni2 Ni 0.85035(3) 0.45544(3) 0.59521(4) 0.1052(4) Uani 1 1 d . . . . .
Zn1 Zn 0.65165(3) 0.55389(3) 0.32088(4) 0.1136(4) Uani 1 1 d . . . . .
Zn2 Zn 0.750000 0.750000 0.59587(13) 0.1530(12) Uani 1 4 d S T P . .
Zn3 Zn 0.750000 0.750000 0.05052(15) 0.1706(12) Uani 1 4 d S T P . .
N1 N 0.8986(2) 0.4217(2) 0.5746(3) 0.126(2) Uani 1 1 d . U . . .
N2 N 0.84201(19) 0.45157(17) 0.5188(3) 0.1011(18) Uani 1 1 d . U . . .
N3 N 0.8305(3) 0.4505(3) -0.0249(3) 0.156(3) Uani 1 1 d . U . . .
N4 N 0.7880(2) 0.4763(2) 0.0497(3) 0.131(2) Uani 1 1 d . U . . .
N5 N 0.39922(19) 0.6737(3) 0.0672(3) 0.150(3) Uani 1 1 d D U . . .
N6 N 0.4552(2) 0.6470(2) 0.1245(3) 0.129(3) Uani 1 1 d . U . . .
N7 N 0.4608(2) 0.6327(3) 0.6688(3) 0.126(2) Uani 1 1 d . U . . .
N8 N 0.50613(19) 0.61552(18) 0.5930(3) 0.1001(18) Uani 1 1 d . U . . .
N9 N 0.4405(3) 0.5967(3) 0.0402(4) 0.154(3) Uani 1 1 d . U . . .
N10 N 0.5103(2) 0.6293(3) 0.0376(3) 0.127(2) Uani 1 1 d . U . . .
N11 N 0.8121(2) 0.40954(19) 0.6087(3) 0.127(2) Uani 1 1 d . U . . .
N12 N 0.79768(19) 0.48573(16) 0.6080(2) 0.0956(17) Uani 1 1 d . U . . .
N13 N 0.70625(18) 0.53219(19) 0.3108(3) 0.0991(17) Uani 1 1 d . U . . .
N14 N 0.6463(2) 0.56272(19) 0.2470(3) 0.1040(18) Uani 1 1 d . U . . .
N15 N 0.59957(17) 0.58305(17) 0.3323(2) 0.0914(16) Uani 1 1 d . U . . .
N16 N 0.66036(17) 0.55280(16) 0.3955(2) 0.0877(16) Uani 1 1 d . U . . .
N17 N 0.6934(2) 0.7694(2) 0.0474(3) 0.130(2) Uani 1 1 d . U . . .
N18 N 0.71649(15) 0.70043(15) 0.5976(2) 0.0869(16) Uani 1 1 d . U . . .
C1 C 0.9269(3) 0.4064(3) 0.6025(4) 0.143(3) Uani 1 1 d . U . . .
H1 H 0.924935 0.408356 0.637199 0.171 Uiso 1 1 calc R U . . .
C2 C 0.9596(3) 0.3875(4) 0.5817(5) 0.164(4) Uani 1 1 d . U . . .
H2 H 0.979872 0.377646 0.602132 0.197 Uiso 1 1 calc R U . . .
C3 C 0.9618(4) 0.3834(4) 0.5314(6) 0.180(5) Uani 1 1 d . U . . .
H3 H 0.983396 0.370445 0.516672 0.216 Uiso 1 1 calc R U . . .
C4 C 0.9325(3) 0.3983(3) 0.5034(5) 0.154(4) Uani 1 1 d . U . . .
H4 H 0.933349 0.395276 0.468664 0.185 Uiso 1 1 calc R U . . .
C5 C 0.9015(3) 0.4178(3) 0.5250(4) 0.129(3) Uani 1 1 d . U . . .
C6 C 0.8697(3) 0.4344(2) 0.4969(4) 0.120(3) Uani 1 1 d . U . . .
H6 H 0.869629 0.432384 0.462051 0.144 Uiso 1 1 calc R U . . .
C7 C 0.8123(2) 0.4695(2) 0.4890(3) 0.0912(19) Uani 1 1 d . U . . .
C8 C 0.7748(2) 0.4549(2) 0.4899(3) 0.104(2) Uani 1 1 d . U . . .
H8 H 0.768223 0.433791 0.510967 0.125 Uiso 1 1 calc R U . . .
C9 C 0.7467(2) 0.4715(2) 0.4597(3) 0.103(2) Uani 1 1 d . U . . .
H9 H 0.721049 0.460871 0.459101 0.124 Uiso 1 1 calc R U . . .
C10 C 0.7556(2) 0.5037(2) 0.4301(3) 0.0956(19) Uani 1 1 d . U . . .
C11 C 0.7935(2) 0.5188(2) 0.4319(3) 0.100(2) Uani 1 1 d . U . . .
H11 H 0.800160 0.541078 0.412934 0.120 Uiso 1 1 calc R U . . .
C12 C 0.8213(2) 0.5013(2) 0.4613(3) 0.097(2) Uani 1 1 d . U . . .
H12 H 0.847055 0.511657 0.462284 0.116 Uiso 1 1 calc R U . . .
C13 C 0.8516(4) 0.4380(5) -0.0620(5) 0.189(5) Uani 1 1 d . U . . .
H13 H 0.877739 0.430344 -0.055322 0.227 Uiso 1 1 calc R U . . .
C14 C 0.8394(6) 0.4352(6) -0.1076(6) 0.222(6) Uani 1 1 d . U . . .
H14 H 0.855256 0.423286 -0.132060 0.267 Uiso 1 1 calc R U . . .
C15 C 0.8028(6) 0.4501(6) -0.1194(6) 0.230(7) Uani 1 1 d . U . . .
H15 H 0.793920 0.449805 -0.152513 0.276 Uiso 1 1 calc R U . . .
C16 C 0.7785(5) 0.4659(5) -0.0814(5) 0.208(6) Uani 1 1 d . U . . .
H16 H 0.753223 0.476226 -0.087590 0.250 Uiso 1 1 calc R U . . .
C17 C 0.7949(4) 0.4649(4) -0.0348(5) 0.166(4) Uani 1 1 d . U . . .
C18 C 0.7718(4) 0.4789(3) 0.0073(4) 0.151(4) Uani 1 1 d . U . . .
H18 H 0.746273 0.489235 0.003329 0.181 Uiso 1 1 calc R U . . .
C19 C 0.7666(3) 0.4900(3) 0.0918(4) 0.122(3) Uani 1 1 d . U . . .
C20 C 0.7635(3) 0.5294(3) 0.1007(4) 0.124(3) Uani 1 1 d . U . . .
H20 H 0.774390 0.547523 0.078063 0.148 Uiso 1 1 calc R U . . .
C21 C 0.7446(3) 0.5428(3) 0.1421(3) 0.119(3) Uani 1 1 d . U . . .
H21 H 0.742853 0.570178 0.147789 0.143 Uiso 1 1 calc R U . . .
C22 C 0.7279(3) 0.5167(3) 0.1761(3) 0.110(2) Uani 1 1 d . U . . .
C23 C 0.7321(3) 0.4775(3) 0.1669(4) 0.122(3) Uani 1 1 d . U . . .
H23 H 0.721190 0.459379 0.189529 0.146 Uiso 1 1 calc R U . . .
C24 C 0.7515(3) 0.4633(3) 0.1263(4) 0.125(3) Uani 1 1 d . U . . .
H24 H 0.754642 0.435982 0.121671 0.150 Uiso 1 1 calc R U . . .
C25 C 0.3714(3) 0.6887(4) 0.0380(3) 0.185(5) Uani 1 1 d D U . . .
H25 H 0.375938 0.689277 0.003621 0.222 Uiso 1 1 calc R U . . .
C26 C 0.3364(3) 0.7033(5) 0.0556(4) 0.211(6) Uani 1 1 d D U . . .
H26 H 0.317005 0.712830 0.033704 0.253 Uiso 1 1 calc R U . . .
C27 C 0.3304(3) 0.7038(5) 0.1054(4) 0.220(6) Uani 1 1 d D U . . .
H27 H 0.307400 0.715259 0.118620 0.264 Uiso 1 1 calc R U . . .
C28 C 0.3581(3) 0.6876(4) 0.1363(3) 0.193(5) Uani 1 1 d D U . . .
H28 H 0.353900 0.686652 0.170780 0.232 Uiso 1 1 calc R U . . .
C29 C 0.3922(3) 0.6728(4) 0.1159(3) 0.162(4) Uani 1 1 d D U . . .
C30 C 0.4251(3) 0.6579(3) 0.1455(5) 0.146(4) Uani 1 1 d . U . . .
H30 H 0.423148 0.656633 0.180272 0.176 Uiso 1 1 calc R U . . .
C31 C 0.4863(3) 0.6328(3) 0.1565(4) 0.116(2) Uani 1 1 d . U . . .
C32 C 0.4941(3) 0.5937(3) 0.1599(4) 0.129(3) Uani 1 1 d . U . . .
H32 H 0.478213 0.575372 0.142838 0.155 Uiso 1 1 calc R U . . .
C33 C 0.5249(3) 0.5809(3) 0.1882(3) 0.118(3) Uani 1 1 d . U . . .
H33 H 0.530295 0.553708 0.190527 0.142 Uiso 1 1 calc R U . . .
C34 C 0.5479(2) 0.6072(3) 0.2132(3) 0.107(2) Uani 1 1 d . U . . .
C35 C 0.5391(3) 0.6472(3) 0.2103(3) 0.117(3) Uani 1 1 d . U . . .
H35 H 0.554325 0.665685 0.228048 0.140 Uiso 1 1 calc R U . . .
C36 C 0.5079(3) 0.6598(3) 0.1815(3) 0.121(3) Uani 1 1 d . U . . .
H36 H 0.501685 0.686855 0.179230 0.145 Uiso 1 1 calc R U . . .
C37 C 0.4370(4) 0.6401(4) 0.7066(5) 0.161(4) Uani 1 1 d . U . . .
H37 H 0.413925 0.654883 0.700700 0.193 Uiso 1 1 calc R U . . .
C38 C 0.4443(5) 0.6275(5) 0.7532(6) 0.199(6) Uani 1 1 d . U . . .
H38 H 0.426833 0.633918 0.779087 0.239 Uiso 1 1 calc R U . . .
C39 C 0.4749(6) 0.6069(6) 0.7621(6) 0.217(6) Uani 1 1 d . U . . .
H39 H 0.480611 0.597575 0.794133 0.260 Uiso 1 1 calc R U . . .
C40 C 0.4991(5) 0.5991(5) 0.7228(5) 0.197(5) Uani 1 1 d . U . . .
H40 H 0.521273 0.582939 0.728279 0.236 Uiso 1 1 calc R U . . .
C41 C 0.4933(3) 0.6123(3) 0.6790(4) 0.134(3) Uani 1 1 d . U . . .
C42 C 0.5178(3) 0.6032(3) 0.6351(4) 0.121(3) Uani 1 1 d . U . . .
H42 H 0.541454 0.588828 0.638154 0.145 Uiso 1 1 calc R U . . .
C43 C 0.5299(2) 0.6070(2) 0.5509(3) 0.0942(19) Uani 1 1 d . U . . .
C44 C 0.5640(2) 0.6278(2) 0.5422(3) 0.0928(19) Uani 1 1 d . U . . .
H44 H 0.572352 0.647203 0.564850 0.111 Uiso 1 1 calc R U . . .
C45 C 0.5858(2) 0.6202(2) 0.5009(3) 0.0937(19) Uani 1 1 d . U . . .
H45 H 0.609009 0.634720 0.495020 0.112 Uiso 1 1 calc R U . . .
C46 C 0.5743(2) 0.5917(2) 0.4677(3) 0.0924(18) Uani 1 1 d . U . . .
C47 C 0.5397(2) 0.5711(2) 0.4766(3) 0.100(2) Uani 1 1 d . U . . .
H47 H 0.531053 0.551945 0.453842 0.120 Uiso 1 1 calc R U . . .
C48 C 0.5185(2) 0.5784(2) 0.5181(3) 0.104(2) Uani 1 1 d . U . . .
H48 H 0.495483 0.563650 0.524424 0.124 Uiso 1 1 calc R U . . .
C49 C 0.4040(4) 0.5806(4) 0.0424(5) 0.184(5) Uani 1 1 d . U . . .
H49 H 0.381827 0.597100 0.045454 0.221 Uiso 1 1 calc R U . . .
C50 C 0.3991(5) 0.5407(5) 0.0403(7) 0.205(6) Uani 1 1 d . U . . .
H50 H 0.373645 0.529676 0.039993 0.246 Uiso 1 1 calc R U . . .
C51 C 0.4311(5) 0.5174(4) 0.0387(7) 0.203(6) Uani 1 1 d . U . . .
H51 H 0.427860 0.489804 0.037572 0.244 Uiso 1 1 calc R U . . .
C52 C 0.4669(4) 0.5322(4) 0.0386(5) 0.176(4) Uani 1 1 d . U . . .
H52 H 0.489177 0.515647 0.039179 0.211 Uiso 1 1 calc R U . . .
C53 C 0.4712(4) 0.5729(4) 0.0375(4) 0.146(3) Uani 1 1 d . U . . .
C54 C 0.5092(3) 0.5927(3) 0.0355(4) 0.138(3) Uani 1 1 d . U . . .
H54 H 0.532664 0.578049 0.032508 0.165 Uiso 1 1 calc R U . . .
C55 C 0.5478(3) 0.6472(3) 0.0394(4) 0.128(3) Uani 1 1 d . U . . .
C56 C 0.5606(3) 0.6711(3) -0.0002(4) 0.139(3) Uani 1 1 d . U . . .
H56 H 0.544250 0.674477 -0.028134 0.166 Uiso 1 1 calc R U . . .
C57 C 0.5969(3) 0.6896(3) 0.0015(4) 0.138(3) Uani 1 1 d . U . . .
H57 H 0.605661 0.704774 -0.025597 0.166 Uiso 1 1 calc R U . . .
C58 C 0.6204(3) 0.6859(3) 0.0435(4) 0.126(3) Uani 1 1 d . U . . .
C59 C 0.5710(3) 0.6438(3) 0.0803(4) 0.127(3) Uani 1 1 d . U . . .
H59 H 0.562475 0.628642 0.107470 0.152 Uiso 1 1 calc R U . . .
C60 C 0.6068(3) 0.6626(3) 0.0818(4) 0.130(3) Uani 1 1 d . U . . .
H60 H 0.622650 0.659547 0.110205 0.157 Uiso 1 1 calc R U . . .
C61 C 0.8194(4) 0.3714(3) 0.6082(5) 0.160(4) Uani 1 1 d . U . . .
H61 H 0.845105 0.362753 0.600552 0.191 Uiso 1 1 calc R U . . .
C62 C 0.7913(5) 0.3444(3) 0.6183(6) 0.194(5) Uani 1 1 d . U . . .
H62 H 0.797971 0.317440 0.619687 0.232 Uiso 1 1 calc R U . . .
C63 C 0.7537(5) 0.3557(3) 0.6265(7) 0.204(6) Uani 1 1 d . U . . .
H63 H 0.733817 0.336807 0.632137 0.245 Uiso 1 1 calc R U . . .
C64 C 0.7449(4) 0.3960(3) 0.6265(5) 0.173(5) Uani 1 1 d . U . . .
H64 H 0.719233 0.405437 0.632450 0.208 Uiso 1 1 calc R U . . .
C65 C 0.7759(3) 0.4212(3) 0.6174(4) 0.133(3) Uani 1 1 d . U . . .
C66 C 0.7693(3) 0.4641(2) 0.6171(3) 0.112(3) Uani 1 1 d . U . . .
H66 H 0.744187 0.474755 0.623685 0.134 Uiso 1 1 calc R U . . .
C67 C 0.7902(2) 0.52772(19) 0.6067(3) 0.0891(19) Uani 1 1 d . U . . .
C68 C 0.77266(19) 0.54298(19) 0.5657(3) 0.0899(19) Uani 1 1 d . U . . .
H68 H 0.764992 0.526236 0.539582 0.108 Uiso 1 1 calc R U . . .
C69 C 0.7661(2) 0.5831(2) 0.5624(3) 0.093(2) Uani 1 1 d . U . . .
H69 H 0.753908 0.593652 0.533917 0.112 Uiso 1 1 calc R U . . .
C70 C 0.77736(19) 0.6080(2) 0.6008(3) 0.0879(18) Uani 1 1 d . U . . .
C71 C 0.7948(2) 0.5914(2) 0.6414(3) 0.097(2) Uani 1 1 d . U . . .
H71 H 0.802368 0.607650 0.668040 0.117 Uiso 1 1 calc R U . . .
C72 C 0.8016(2) 0.5515(2) 0.6442(3) 0.098(2) Uani 1 1 d . U . . .
H72 H 0.814235 0.540744 0.672255 0.118 Uiso 1 1 calc R U . . .
C73 C 0.7252(2) 0.5211(2) 0.3965(3) 0.0941(19) Uani 1 1 d . U . . .
C74 C 0.7319(2) 0.5190(2) 0.3467(3) 0.103(2) Uani 1 1 d . U . . .
C75 C 0.7645(3) 0.5009(3) 0.3238(3) 0.118(3) Uani 1 1 d . U . . .
H75 H 0.786126 0.489338 0.340173 0.141 Uiso 1 1 calc R U . . .
C76 C 0.7594(3) 0.5030(3) 0.2751(4) 0.121(3) Uani 1 1 d . U . . .
H76 H 0.776798 0.493237 0.250721 0.145 Uiso 1 1 calc R U . . .
C77 C 0.7227(2) 0.5226(2) 0.2663(3) 0.105(2) Uani 1 1 d . U . . .
C78 C 0.7067(3) 0.5308(2) 0.2193(3) 0.110(2) Uani 1 1 d . U . . .
C79 C 0.6711(3) 0.5503(2) 0.2108(3) 0.108(2) Uani 1 1 d . U . . .
C80 C 0.6546(3) 0.5582(3) 0.1643(4) 0.120(3) Uani 1 1 d . U . . .
H80 H 0.666214 0.552705 0.133387 0.144 Uiso 1 1 calc R U . . .
C81 C 0.6197(3) 0.5750(3) 0.1716(3) 0.114(2) Uani 1 1 d . U . . .
H81 H 0.602090 0.583446 0.146748 0.137 Uiso 1 1 calc R U . . .
C82 C 0.6136(3) 0.5780(2) 0.2232(3) 0.105(2) Uani 1 1 d . U . . .
C83 C 0.5804(2) 0.5933(2) 0.2468(3) 0.103(2) Uani 1 1 d . U . . .
C84 C 0.5745(2) 0.5959(2) 0.2970(3) 0.0961(19) Uani 1 1 d . U . . .
C85 C 0.5401(2) 0.6113(2) 0.3196(3) 0.102(2) Uani 1 1 d . U . . .
H85 H 0.518180 0.621998 0.302968 0.123 Uiso 1 1 calc R U . . .
C86 C 0.5442(2) 0.6081(2) 0.3684(3) 0.101(2) Uani 1 1 d . U . . .
H86 H 0.525888 0.615986 0.392683 0.122 Uiso 1 1 calc R U . . .
C87 C 0.5824(2) 0.5899(2) 0.3767(3) 0.0949(19) Uani 1 1 d . U . . .
C88 C 0.5983(2) 0.5823(2) 0.4228(3) 0.0906(18) Uani 1 1 d . U . . .
C89 C 0.6359(2) 0.5660(2) 0.4312(3) 0.0896(18) Uani 1 1 d . U . . .
C90 C 0.6523(2) 0.5591(2) 0.4793(3) 0.0887(19) Uani 1 1 d . U . . .
H90 H 0.640811 0.565345 0.510155 0.106 Uiso 1 1 calc R U . . .
C91 C 0.6874(2) 0.5420(2) 0.4713(3) 0.0902(18) Uani 1 1 d . U . . .
H91 H 0.705630 0.534192 0.495826 0.108 Uiso 1 1 calc R U . . .
C92 C 0.6922(2) 0.5378(2) 0.4196(3) 0.0882(18) Uani 1 1 d . U . . .
C93 C 0.6597(3) 0.7055(3) 0.0460(4) 0.127(3) Uani 1 1 d . U . . .
C94 C 0.6602(3) 0.7461(3) 0.0467(4) 0.134(3) Uani 1 1 d . U . . .
C95 C 0.6267(3) 0.7711(3) 0.0458(4) 0.137(3) Uani 1 1 d . U . . .
H95 H 0.600309 0.762563 0.045407 0.164 Uiso 1 1 calc R U . . .
C96 C 0.6382(3) 0.8079(3) 0.0458(4) 0.138(3) Uani 1 1 d . U . . .
H96 H 0.621919 0.830373 0.045355 0.166 Uiso 1 1 calc R U . . .
C97 C 0.6808(3) 0.8074(3) 0.0465(4) 0.126(3) Uani 1 1 d . U . . .
C98 C 0.7690(2) 0.65126(19) 0.5984(3) 0.089(2) Uani 1 1 d . U . . .
C99 C 0.7297(2) 0.66236(19) 0.5984(3) 0.0864(19) Uani 1 1 d . U . . .
C100 C 0.6966(2) 0.6366(2) 0.5985(3) 0.097(2) Uani 1 1 d . U . . .
H100 H 0.697439 0.608889 0.598050 0.116 Uiso 1 1 calc R U . . .
C101 C 0.6644(2) 0.6586(2) 0.5993(3) 0.095(2) Uani 1 1 d . U . . .
H101 H 0.638289 0.649210 0.599970 0.114 Uiso 1 1 calc R U . . .
C102 C 0.6763(2) 0.6991(2) 0.5989(3) 0.091(2) Uani 1 1 d . U . . .
C107 C 0.5230(6) 0.5069(6) 0.2980(6) 0.175(6) Uani 0.5 1 d G U P A 1
H107 H 0.541540 0.509248 0.272176 0.210 Uiso 0.5 1 calc R U P A 1
C108 C 0.4836(6) 0.5135(6) 0.2887(6) 0.194(6) Uani 0.5 1 d G U P A 1
H108 H 0.475185 0.520301 0.256602 0.233 Uiso 0.5 1 calc R U P A 1
C109 C 0.4565(5) 0.5100(6) 0.3265(8) 0.197(6) Uani 0.5 1 d G U P A 1
H109 H 0.429519 0.514507 0.320198 0.236 Uiso 0.5 1 calc R U P A 1
C110 C 0.4687(6) 0.5000(5) 0.3735(7) 0.188(6) Uani 0.5 1 d G U P A 1
H110 H 0.450208 0.497660 0.399368 0.226 Uiso 0.5 1 calc R U P A 1
C111 C 0.5082(6) 0.4934(5) 0.3828(5) 0.156(5) Uani 0.5 1 d G U P A 1
H111 H 0.516562 0.486607 0.414942 0.187 Uiso 0.5 1 calc R U P A 1
C112 C 0.5353(5) 0.4969(6) 0.3450(8) 0.167(5) Uani 0.5 1 d G U P A 1
H112 H 0.562229 0.492400 0.351347 0.201 Uiso 0.5 1 calc R U P A 1
C207 C 0.528(2) 0.496(2) 0.280(3) 0.177(8) Uiso 0.125 1 d G U P B 2
H207 H 0.548807 0.500088 0.256988 0.212 Uiso 0.125 1 calc R U P B 2
C208 C 0.492(3) 0.484(2) 0.263(2) 0.183(9) Uiso 0.125 1 d G U P B 2
H208 H 0.487512 0.479649 0.228772 0.220 Uiso 0.125 1 calc R U P B 2
C209 C 0.461(2) 0.478(2) 0.296(3) 0.188(9) Uiso 0.125 1 d G U P B 2
H209 H 0.436459 0.469552 0.284567 0.226 Uiso 0.125 1 calc R U P B 2
C210 C 0.467(2) 0.484(2) 0.346(3) 0.184(7) Uiso 0.125 1 d G U P B 2
H210 H 0.446700 0.479893 0.368578 0.221 Uiso 0.125 1 calc R U P B 2
C211 C 0.504(3) 0.496(3) 0.363(2) 0.170(6) Uiso 0.125 1 d G U P B 2
H211 H 0.507994 0.500332 0.396795 0.204 Uiso 0.125 1 calc R U P B 2
C212 C 0.534(2) 0.502(3) 0.330(3) 0.165(7) Uiso 0.125 1 d G U P B 2
H212 H 0.559047 0.510430 0.341001 0.198 Uiso 0.125 1 calc R U P B 2
C113 C 0.1579(8) 0.5701(5) 0.7196(9) 0.229(10) Uani 0.5 1 d G U P C 1
H113 H 0.160222 0.542465 0.721309 0.274 Uiso 0.5 1 calc R U P C 1
C114 C 0.1902(6) 0.5936(8) 0.7294(8) 0.213(10) Uani 0.5 1 d G U P C 1
H114 H 0.214515 0.581971 0.737707 0.255 Uiso 0.5 1 calc R U P C 1
C115 C 0.1868(7) 0.6340(7) 0.7269(9) 0.252(11) Uani 0.5 1 d G U P C 1
H115 H 0.208843 0.650058 0.733603 0.302 Uiso 0.5 1 calc R U P C 1
C116 C 0.1512(10) 0.6510(5) 0.7148(10) 0.266(13) Uani 0.5 1 d G U P C 1
H116 H 0.148879 0.678639 0.713100 0.319 Uiso 0.5 1 calc R U P C 1
C117 C 0.1189(7) 0.6275(9) 0.7050(10) 0.284(13) Uani 0.5 1 d G U P C 1
H117 H 0.094586 0.639133 0.696702 0.341 Uiso 0.5 1 calc R U P C 1
C118 C 0.1223(7) 0.5871(8) 0.7075(10) 0.247(10) Uani 0.5 1 d G U P C 1
H118 H 0.100257 0.571046 0.700807 0.296 Uiso 0.5 1 calc R U P C 1
C119 C 0.7756(6) 0.6534(6) 0.1765(6) 0.162(5) Uani 0.448(3) 1 d G U P D 1
H119 H 0.783694 0.664449 0.146199 0.194 Uiso 0.448(3) 1 calc R U P D 1
C120 C 0.7360(6) 0.6510(6) 0.1878(7) 0.159(5) Uani 0.448(3) 1 d G U P D 1
H120 H 0.717088 0.660441 0.165107 0.191 Uiso 0.448(3) 1 calc R U P D 1
C121 C 0.7241(5) 0.6348(6) 0.2321(7) 0.162(5) Uani 0.448(3) 1 d G U P D 1
H121 H 0.697030 0.633167 0.239816 0.194 Uiso 0.448(3) 1 calc R U P D 1
C122 C 0.7517(6) 0.6210(6) 0.2653(6) 0.165(5) Uani 0.448(3) 1 d G U P D 1
H122 H 0.743577 0.609901 0.295618 0.198 Uiso 0.448(3) 1 calc R U P D 1
C123 C 0.7913(6) 0.6234(6) 0.2541(7) 0.167(4) Uani 0.448(3) 1 d G U P D 1
H123 H 0.810183 0.613909 0.276710 0.200 Uiso 0.448(3) 1 calc R U P D 1
C124 C 0.8032(5) 0.6396(6) 0.2097(8) 0.164(4) Uani 0.448(3) 1 d G U P D 1
H124 H 0.830242 0.641182 0.202001 0.197 Uiso 0.448(3) 1 calc R U P D 1
C220 C 0.7797(12) 0.6104(11) 0.2930(14) 0.170(7) Uiso 0.228(3) 1 d G U P E 2
H220 H 0.767122 0.596191 0.318534 0.204 Uiso 0.228(3) 1 calc R U P E 2
C221 C 0.8149(12) 0.6293(11) 0.3021(12) 0.167(8) Uiso 0.228(3) 1 d G U P E 2
H221 H 0.826464 0.627966 0.333795 0.200 Uiso 0.228(3) 1 calc R U P E 2
C222 C 0.8333(10) 0.6501(11) 0.2648(16) 0.170(7) Uiso 0.228(3) 1 d G U P E 2
H222 H 0.857376 0.662956 0.270960 0.204 Uiso 0.228(3) 1 calc R U P E 2
C223 C 0.8164(12) 0.6520(12) 0.2184(14) 0.167(6) Uiso 0.228(3) 1 d G U P E 2
H223 H 0.828947 0.666170 0.192863 0.201 Uiso 0.228(3) 1 calc R U P E 2
C224 C 0.7811(12) 0.6331(12) 0.2093(12) 0.162(5) Uiso 0.228(3) 1 d G U P E 2
H224 H 0.769604 0.634394 0.177601 0.194 Uiso 0.228(3) 1 calc R U P E 2
C219 C 0.7628(10) 0.6123(12) 0.2466(16) 0.166(6) Uiso 0.228(3) 1 d G U P E 2
H219 H 0.738691 0.599405 0.240435 0.199 Uiso 0.228(3) 1 calc R U P E 2
C319 C 0.8143(8) 0.6296(9) 0.2581(10) 0.167(6) Uiso 0.323(3) 1 d G U P F 3
H319 H 0.831887 0.620943 0.282913 0.200 Uiso 0.323(3) 1 calc R U P F 3
C320 C 0.7765(9) 0.6148(8) 0.2564(10) 0.168(6) Uiso 0.323(3) 1 d G U P F 3
H320 H 0.768234 0.596019 0.279949 0.202 Uiso 0.323(3) 1 calc R U P F 3
C321 C 0.7508(7) 0.6274(9) 0.2201(12) 0.164(5) Uiso 0.323(3) 1 d G U P F 3
H321 H 0.724973 0.617239 0.218925 0.197 Uiso 0.323(3) 1 calc R U P F 3
C322 C 0.7629(8) 0.6548(9) 0.1856(10) 0.160(6) Uiso 0.323(3) 1 d G U P F 3
H322 H 0.745365 0.663382 0.160864 0.192 Uiso 0.323(3) 1 calc R U P F 3
C323 C 0.8007(9) 0.6696(8) 0.1874(10) 0.168(7) Uiso 0.323(3) 1 d G U P F 3
H323 H 0.809019 0.688306 0.163827 0.201 Uiso 0.323(3) 1 calc R U P F 3
C324 C 0.8264(7) 0.6570(9) 0.2236(12) 0.171(7) Uiso 0.323(3) 1 d G U P F 3
H324 H 0.852281 0.667087 0.224851 0.206 Uiso 0.323(3) 1 calc R U P F 3
C125 C 0.6850(4) 0.6738(5) 0.4580(5) 0.161(5) Uani 0.55 1 d G U P G 1
H125 H 0.704531 0.667334 0.481395 0.193 Uiso 0.55 1 calc R U P G 1
C126 C 0.6595(5) 0.7046(4) 0.4671(5) 0.150(5) Uani 0.55 1 d G U P G 1
H126 H 0.661530 0.719110 0.496727 0.180 Uiso 0.55 1 calc R U P G 1
C127 C 0.6309(4) 0.7141(4) 0.4328(6) 0.141(4) Uani 0.55 1 d G U P G 1
H127 H 0.613407 0.735134 0.439042 0.170 Uiso 0.55 1 calc R U P G 1
C128 C 0.6278(4) 0.6929(5) 0.3894(5) 0.153(5) Uani 0.55 1 d G U P G 1
H128 H 0.608283 0.699382 0.366025 0.184 Uiso 0.55 1 calc R U P G 1
C129 C 0.6534(5) 0.6621(4) 0.3803(5) 0.168(5) Uani 0.55 1 d G U P G 1
H129 H 0.651283 0.647606 0.350693 0.201 Uiso 0.55 1 calc R U P G 1
C130 C 0.6819(4) 0.6526(4) 0.4146(6) 0.172(6) Uani 0.55 1 d G U P G 1
H130 H 0.699407 0.631581 0.408377 0.207 Uiso 0.55 1 calc R U P G 1
C225 C 0.6480(13) 0.6771(9) 0.4202(16) 0.147(9) Uiso 0.2 1 d G U P H 4
H225 H 0.653365 0.649934 0.417229 0.177 Uiso 0.2 1 calc R U P H 4
C226 C 0.6651(12) 0.6986(12) 0.4578(14) 0.134(11) Uiso 0.2 1 d G U P H 4
H226 H 0.682075 0.686179 0.480589 0.160 Uiso 0.2 1 calc R U P H 4
C227 C 0.6573(14) 0.7383(12) 0.4622(16) 0.147(12) Uiso 0.2 1 d G U P H 4
H227 H 0.668913 0.753048 0.487908 0.176 Uiso 0.2 1 calc R U P H 4
C228 C 0.6324(15) 0.7565(10) 0.429(2) 0.141(13) Uiso 0.2 1 d G U P H 4
H228 H 0.627043 0.783673 0.431868 0.169 Uiso 0.2 1 calc R U P H 4
C229 C 0.6153(14) 0.7350(13) 0.3913(18) 0.153(12) Uiso 0.2 1 d G U P H 4
H229 H 0.598333 0.747428 0.368507 0.183 Uiso 0.2 1 calc R U P H 4
C230 C 0.6231(14) 0.6953(13) 0.3869(14) 0.163(11) Uiso 0.2 1 d G U P H 4
H230 H 0.611493 0.680559 0.361187 0.195 Uiso 0.2 1 calc R U P H 4
C131 C 0.7964(5) 0.3614(5) 0.4458(9) 0.195(9) Uani 0.5 1 d G U P I 1
H131 H 0.771886 0.373305 0.438717 0.234 Uiso 0.5 1 calc R U P I 1
C132 C 0.8275(7) 0.3659(5) 0.4135(7) 0.184(8) Uani 0.5 1 d G U P I 1
H132 H 0.824311 0.380856 0.384312 0.221 Uiso 0.5 1 calc R U P I 1
C133 C 0.8633(5) 0.3486(6) 0.4238(7) 0.173(8) Uani 0.5 1 d G U P I 1
H133 H 0.884582 0.351635 0.401729 0.208 Uiso 0.5 1 calc R U P I 1
C134 C 0.8680(5) 0.3267(6) 0.4665(8) 0.179(8) Uani 0.5 1 d G U P I 1
H134 H 0.892431 0.314862 0.473552 0.215 Uiso 0.5 1 calc R U P I 1
C135 C 0.8368(7) 0.3222(6) 0.4988(6) 0.192(8) Uani 0.5 1 d G U P I 1
H135 H 0.840006 0.307309 0.527958 0.230 Uiso 0.5 1 calc R U P I 1
C136 C 0.8010(5) 0.3396(6) 0.4885(8) 0.201(9) Uani 0.5 1 d G U P I 1
H136 H 0.779735 0.336531 0.510541 0.241 Uiso 0.5 1 calc R U P I 1
C137 C 0.7892(8) 0.2385(6) 0.6384(16) 0.202(11) Uani 0.5 1 d . U P . .
H137 H 0.815634 0.230080 0.639856 0.242 Uiso 0.5 1 calc R U P . .
C138 C 0.7665(7) 0.2465(7) 0.6761(15) 0.209(11) Uani 0.5 1 d . U P . .
H138 H 0.778904 0.246693 0.707356 0.250 Uiso 0.5 1 calc R U P . .
C139 C 0.7669(7) 0.2446(7) 0.5955(16) 0.218(11) Uani 0.5 1 d . U P . .
H139 H 0.779084 0.240113 0.564703 0.262 Uiso 0.5 1 calc R U P . .
S1A S 0.6565(4) 0.4742(4) 0.6087(5) 0.145(4) Uani 0.3 1 d D U P J 1
O1A O 0.6743(7) 0.4557(7) 0.6511(9) 0.147(7) Uiso 0.3 1 d D U P J 1
O2A O 0.6780(8) 0.4718(8) 0.5670(9) 0.145(9) Uiso 0.3 1 d D U P J 1
O3A O 0.6139(6) 0.4693(10) 0.6037(12) 0.195(10) Uiso 0.3 1 d D U P J 1
C1A C 0.6523(8) 0.5292(6) 0.6355(10) 0.178(7) Uiso 0.3 1 d D U P J 1
F1A F 0.6306(9) 0.5506(8) 0.6056(9) 0.194(9) Uiso 0.3 1 d D U P J 1
F2A F 0.6322(8) 0.5301(7) 0.6777(8) 0.186(8) Uiso 0.3 1 d D U P J 1
F3A F 0.6870(7) 0.5403(7) 0.6465(11) 0.197(9) Uiso 0.3 1 d D U P J 1
S1H S 0.6525(7) 0.4743(6) 0.6252(9) 0.174(5) Uani 0.25 1 d D U P K 2
O1H O 0.6759(11) 0.4816(12) 0.5811(12) 0.166(11) Uiso 0.25 1 d D U P K 2
O2H O 0.6650(10) 0.4830(10) 0.6716(10) 0.178(9) Uiso 0.25 1 d D U P K 2
O3H O 0.6189(7) 0.4499(7) 0.6168(10) 0.128(7) Uiso 0.25 1 d D U P K 2
C1H C 0.6230(9) 0.5290(8) 0.6161(11) 0.193(11) Uiso 0.25 1 d D U P K 2
F1H F 0.6032(10) 0.5328(9) 0.6565(11) 0.217(11) Uiso 0.25 1 d D U P K 2
F2H F 0.6031(9) 0.5233(9) 0.5764(11) 0.206(11) Uiso 0.25 1 d D U P K 2
F3H F 0.6542(11) 0.5507(9) 0.6099(13) 0.209(11) Uiso 0.25 1 d D U P K 2
S1M S 0.6574(8) 0.5099(8) 0.6024(9) 0.185(6) Uiso 0.15 1 d D U P L 3
O2M O 0.6178(11) 0.5236(17) 0.594(2) 0.196(13) Uiso 0.15 1 d D U P L 3
O1M O 0.6837(11) 0.5376(10) 0.6174(15) 0.125(11) Uiso 0.15 1 d D U P L 3
C1M C 0.6478(11) 0.4753(10) 0.6619(11) 0.148(7) Uiso 0.15 1 d D U P L 3
O3M O 0.6701(16) 0.4849(13) 0.5646(14) 0.150(12) Uiso 0.15 1 d D U P L 3
F2M F 0.6337(12) 0.4951(11) 0.6996(12) 0.166(12) Uiso 0.15 1 d D U P L 3
F1M F 0.6823(11) 0.4611(14) 0.6746(17) 0.194(14) Uiso 0.15 1 d D U P L 3
F3M F 0.6226(13) 0.4474(11) 0.6520(17) 0.195(11) Uiso 0.15 1 d D U P L 3
S1B S 0.6980(4) 0.3984(4) 0.0128(6) 0.173(4) Uani 0.3 1 d D U P M 1
O2B O 0.6847(8) 0.4369(7) 0.0215(11) 0.179(8) Uiso 0.3 1 d D U P M 1
F2B F 0.6441(8) 0.3660(10) 0.0727(12) 0.249(12) Uiso 0.3 1 d D U P M 1
F1B F 0.6897(12) 0.3266(8) 0.0664(14) 0.300(15) Uiso 0.3 1 d D U P M 1
O1B O 0.7408(6) 0.3981(10) 0.0102(14) 0.213(10) Uiso 0.3 1 d D U P M 1
O3B O 0.6818(10) 0.3774(10) -0.0287(11) 0.225(10) Uiso 0.3 1 d D U P M 1
C1B C 0.6828(9) 0.3651(8) 0.0695(10) 0.199(9) Uiso 0.3 1 d D U P M 1
F3B F 0.6957(10) 0.3725(10) 0.1148(10) 0.263(13) Uiso 0.3 1 d D U P M 1
S1J S 0.7074(7) 0.4020(6) -0.0294(8) 0.189(6) Uiso 0.2 1 d D U P N 3
C1J C 0.6915(9) 0.3768(9) 0.0359(10) 0.184(8) Uiso 0.2 1 d D U P N 3
O3J O 0.7470(8) 0.3895(12) -0.0344(15) 0.184(13) Uiso 0.2 1 d D U P N 3
O1J O 0.6971(15) 0.4403(8) -0.0219(16) 0.178(11) Uiso 0.2 1 d D U P N 3
O2J O 0.6839(11) 0.3799(12) -0.0647(13) 0.188(14) Uiso 0.2 1 d D U P N 3
F1J F 0.6995(9) 0.3395(8) 0.0331(12) 0.171(10) Uiso 0.2 1 d D U P N 3
F2J F 0.7109(11) 0.3892(11) 0.0745(12) 0.204(10) Uiso 0.2 1 d D U P N 3
F3J F 0.6540(9) 0.3803(12) 0.0433(14) 0.197(11) Uiso 0.2 1 d D U P N 3
S1P S 0.6997(12) 0.4070(10) 0.0064(14) 0.193(6) Uani 0.1 1 d D U P O 5
C1P C 0.7234(14) 0.3743(14) -0.0497(15) 0.192(14) Uiso 0.1 1 d D U P O 5
F1P F 0.7302(19) 0.3387(13) -0.033(2) 0.20(2) Uiso 0.1 1 d D U P O 5
O3P O 0.7303(18) 0.402(2) 0.043(2) 0.173(13) Uiso 0.1 1 d D U P O 5
O2P O 0.693(3) 0.4428(14) -0.014(3) 0.177(13) Uiso 0.1 1 d D U P O 5
O1P O 0.6673(16) 0.382(2) 0.020(3) 0.189(12) Uiso 0.1 1 d D U P O 5
F2P F 0.7005(19) 0.373(2) -0.0889(18) 0.206(18) Uiso 0.1 1 d D U P O 5
F3P F 0.7573(15) 0.3871(19) -0.066(2) 0.21(2) Uiso 0.1 1 d D U P O 5
S1D S 0.3144(6) 0.6013(7) 0.7087(8) 0.191(5) Uani 0.2 1 d D U P P 1
O1D O 0.2821(11) 0.6195(15) 0.7320(16) 0.230(13) Uiso 0.2 1 d D U P P 1
O3D O 0.3227(13) 0.5608(9) 0.7187(17) 0.207(11) Uiso 0.2 1 d D U P P 1
O2D O 0.3482(10) 0.6225(12) 0.6940(16) 0.192(11) Uiso 0.2 1 d D U P P 1
C1D C 0.2883(9) 0.5942(9) 0.6398(10) 0.189(9) Uiso 0.2 1 d D U P P 1
F1D F 0.3099(11) 0.5651(9) 0.6236(12) 0.200(11) Uiso 0.2 1 d D U P P 1
F3D F 0.2502(8) 0.5899(11) 0.6481(12) 0.182(11) Uiso 0.2 1 d D U P P 1
F2D F 0.2934(9) 0.6231(8) 0.6104(11) 0.151(9) Uiso 0.2 1 d D U P P 1
S1E S 0.3140(8) 0.6025(8) 0.6726(10) 0.198(6) Uani 0.15 1 d D U P Q 3
O1E O 0.2849(13) 0.6247(15) 0.6476(18) 0.189(12) Uiso 0.15 1 d D U P Q 3
O2E O 0.3532(11) 0.6132(16) 0.6558(19) 0.208(12) Uiso 0.15 1 d D U P Q 3
O3E O 0.3101(17) 0.5631(10) 0.681(2) 0.200(11) Uiso 0.15 1 d D U P Q 3
C1E C 0.3182(12) 0.6288(12) 0.7409(12) 0.211(9) Uiso 0.15 1 d D U P Q 3
F2E F 0.3468(13) 0.6128(14) 0.7680(15) 0.204(12) Uiso 0.15 1 d D U P Q 3
F1E F 0.3280(17) 0.6663(11) 0.7370(19) 0.237(16) Uiso 0.15 1 d D U P Q 3
F3E F 0.2862(13) 0.6265(17) 0.7682(17) 0.245(16) Uiso 0.15 1 d D U P Q 3
S1K S 0.3036(11) 0.5963(10) 0.6430(14) 0.174(7) Uiso 0.1 1 d D U P R 4
O1K O 0.330(2) 0.5692(16) 0.662(3) 0.194(12) Uiso 0.1 1 d D U P R 4
C1K C 0.3129(15) 0.6451(13) 0.6872(17) 0.203(8) Uiso 0.1 1 d D U P R 4
O3K O 0.3040(17) 0.6109(15) 0.5973(14) 0.116(14) Uiso 0.1 1 d D U P R 4
O2K O 0.2631(15) 0.589(2) 0.663(3) 0.199(15) Uiso 0.1 1 d D U P R 4
F2K F 0.2811(18) 0.651(2) 0.714(3) 0.240(18) Uiso 0.1 1 d D U P R 4
F1K F 0.3429(18) 0.642(2) 0.717(2) 0.207(13) Uiso 0.1 1 d D U P R 4
F3K F 0.318(2) 0.6762(14) 0.660(2) 0.24(2) Uiso 0.1 1 d D U P R 4
S1L S 0.3286(14) 0.5862(13) 0.7443(16) 0.225(9) Uiso 0.1 1 d D U P S 2
C1L C 0.3314(15) 0.6279(14) 0.7986(17) 0.217(16) Uiso 0.1 1 d D U P S 2
F1L F 0.2972(16) 0.6323(19) 0.821(2) 0.20(2) Uiso 0.1 1 d D U P S 2
O1L O 0.2873(15) 0.582(2) 0.737(3) 0.205(14) Uiso 0.1 1 d D U P S 2
O2L O 0.351(2) 0.604(2) 0.706(2) 0.198(12) Uiso 0.1 1 d D U P S 2
O3L O 0.347(2) 0.5536(16) 0.766(3) 0.234(19) Uiso 0.1 1 d D U P S 2
F2L F 0.3562(19) 0.618(2) 0.834(2) 0.23(2) Uiso 0.1 1 d D U P S 2
F3L F 0.344(2) 0.6622(14) 0.781(2) 0.218(17) Uiso 0.1 1 d D U P S 2
S1C S 0.9283(4) 0.5135(4) -0.1039(5) 0.157(4) Uani 0.25 1 d D U P T 1
O2C O 0.9443(8) 0.5191(8) -0.0565(8) 0.131(8) Uiso 0.25 1 d D U P T 1
O1C O 0.9297(11) 0.4719(7) -0.1158(13) 0.175(10) Uiso 0.25 1 d D U P T 1
C1C C 0.9656(8) 0.5394(9) -0.1479(10) 0.170(7) Uiso 0.25 1 d D U P T 1
F1C F 1.0018(8) 0.5284(10) -0.1379(12) 0.204(11) Uiso 0.25 1 d D U P T 1
F2C F 0.9604(10) 0.5395(11) -0.1950(10) 0.231(12) Uiso 0.25 1 d D U P T 1
F3C F 0.9667(13) 0.5780(9) -0.1366(16) 0.315(17) Uiso 0.25 1 d D U P T 1
O3C O 0.8923(8) 0.5302(10) -0.1056(13) 0.188(10) Uiso 0.25 1 d D U P T 1
S1F S 0.9529(6) 0.4917(6) -0.1144(8) 0.158(5) Uani 0.15 1 d D U P U 2
O2F O 0.9457(12) 0.4927(13) -0.0636(10) 0.144(10) Uiso 0.15 1 d D U P U 2
O1F O 0.9316(11) 0.4632(9) -0.1425(14) 0.133(12) Uiso 0.15 1 d D U P U 2
F1F F 0.9285(12) 0.5493(11) -0.1788(11) 0.161(12) Uiso 0.15 1 d D U P U 2
C1F C 0.9204(10) 0.5399(8) -0.1333(12) 0.162(9) Uiso 0.15 1 d D U P U 2
O3F O 0.9908(9) 0.5002(15) -0.1309(18) 0.166(12) Uiso 0.15 1 d D U P U 2
F3F F 0.9268(13) 0.5700(10) -0.1045(15) 0.187(11) Uiso 0.15 1 d D U P U 2
F2F F 0.8827(9) 0.5313(13) -0.1287(19) 0.208(13) Uiso 0.15 1 d D U P U 2
S1I S 0.9813(9) 0.5120(11) -0.1482(13) 0.172(8) Uiso 0.1 1 d D U P V 3
O1I O 0.9997(15) 0.4852(17) -0.1140(19) 0.145(14) Uiso 0.1 1 d D U P V 3
C1I C 0.9298(11) 0.5222(13) -0.1134(16) 0.158(7) Uiso 0.1 1 d D U P V 3
O2I O 0.9720(16) 0.4937(17) -0.1925(15) 0.146(16) Uiso 0.1 1 d D U P V 3
O3I O 0.9987(18) 0.5494(14) -0.152(3) 0.199(16) Uiso 0.1 1 d D U P V 3
F1I F 0.9092(14) 0.4896(15) -0.112(2) 0.172(11) Uiso 0.1 1 d D U P V 3
F2I F 0.9360(15) 0.5337(17) -0.0678(15) 0.140(12) Uiso 0.1 1 d D U P V 3
F3I F 0.9098(15) 0.5494(16) -0.136(2) 0.184(12) Uiso 0.1 1 d D U P V 3
O1W O 0.6245(3) 0.4925(2) 0.3115(3) 0.164(3) Uani 0.875 1 d D U P W 1
H1W H 0.598224 0.496849 0.313629 0.246 Uiso 0.875 1 d DR U P W 1
H2W H 0.629351 0.475546 0.281198 0.246 Uiso 0.875 1 d DR U P W 1
N1S N 0.750000 0.750000 0.5027(10) 0.075(5) Uani 0.5 4 d S TU P . .
C1S C 0.750000 0.750000 0.4603(14) 0.087(8) Uani 0.5 4 d S TU P . .
C2S C 0.750000 0.750000 0.4096(14) 0.124(11) Uani 0.5 4 d S TU P . .
H2S1 H 0.723066 0.749556 0.397680 0.185 Uiso 0.125 1 d R U P . .
H2S2 H 0.763851 0.726896 0.397680 0.185 Uiso 0.125 1 d R U P . .
H2S3 H 0.763083 0.773547 0.397680 0.185 Uiso 0.125 1 d R U P . .
N2S N 0.750000 0.750000 0.1368(11) 0.137(7) Uani 0.75 4 d S TU P . .
C3S C 0.750000 0.750000 0.1806(15) 0.142(9) Uani 0.75 4 d S TU P . .
C4S C 0.750000 0.750000 0.2338(14) 0.180(12) Uani 0.75 4 d S TU P . .
H4S1 H 0.723064 0.750259 0.245664 0.271 Uiso 0.1875 1 d R U P . .
H4S2 H 0.763692 0.773198 0.245664 0.271 Uiso 0.1875 1 d R U P . .
H4S3 H 0.763244 0.726543 0.245664 0.271 Uiso 0.1875 1 d R U P . .
N3S N 0.750000 0.750000 0.6917(12) 0.123(9) Uiso 0.5 4 d DS U P . .
C5S C 0.750000 0.750000 0.7340(13) 0.171(13) Uiso 0.5 4 d DS U P . .
C6S C 0.750000 0.750000 0.7879(13) 0.210(18) Uiso 0.5 4 d DS U P . .
H6S1 H 0.741724 0.775635 0.799855 0.315 Uiso 0.125 1 d R U P . .
H6S2 H 0.776338 0.744350 0.799855 0.315 Uiso 0.125 1 d R U P . .
H6S3 H 0.731938 0.730016 0.799855 0.315 Uiso 0.125 1 d R U P . .
O2W O 0.750000 0.750000 -0.077(3) 0.21(3) Uiso 0.25 4 d S . P . .
O3W O 0.5943(10) 0.4784(9) 0.2126(11) 0.147(9) Uiso 0.25 1 d . U P X 1
N4S N 0.6837(7) 0.6199(7) 0.3266(8) 0.086(6) Uiso 0.25 1 d D U P W 2
C8S C 0.7203(13) 0.6867(10) 0.3260(17) 0.156(15) Uiso 0.25 1 d D U P W 2
H8S1 H 0.726824 0.693027 0.291834 0.234 Uiso 0.25 1 calc R U P W 2
H8S2 H 0.744430 0.683866 0.345081 0.234 Uiso 0.25 1 calc R U P W 2
H8S3 H 0.704453 0.707821 0.340012 0.234 Uiso 0.25 1 calc R U P W 2
C7S C 0.6984(11) 0.6504(9) 0.3276(14) 0.130(12) Uiso 0.25 1 d D U P W 2
N5S N 0.6066(7) 0.5476(6) 0.0426(8) 0.166(7) Uiso 0.5 1 d D U P Y 1
C9S C 0.6387(9) 0.5407(12) 0.0271(15) 0.250(13) Uiso 0.5 1 d D U P Y 1
C10S C 0.6751(8) 0.5378(11) -0.0009(14) 0.250(14) Uiso 0.5 1 d D U P Y 1
H10A H 0.693054 0.559358 0.005969 0.374 Uiso 0.5 1 d R U P Y 1
H10B H 0.675224 0.532280 -0.035988 0.374 Uiso 0.5 1 d R U P Y 1
H10C H 0.683461 0.514558 0.016995 0.374 Uiso 0.5 1 d R U P Y 1
N5A N 0.7055(10) 0.5451(10) -0.0838(13) 0.064(9) Uiso 0.125 1 d D U P Z 2
C9A C 0.679(2) 0.559(3) -0.062(3) 0.19(2) Uiso 0.125 1 d D U P Z 2
C10A C 0.6432(15) 0.5831(19) -0.058(3) 0.12(2) Uiso 0.125 1 d D U P Z 2
H10D H 0.654631 0.609325 -0.058358 0.183 Uiso 0.125 1 d R U P Z 2
H10E H 0.621081 0.582369 -0.035808 0.183 Uiso 0.125 1 d R U P Z 2
H10F H 0.634207 0.576701 -0.091348 0.183 Uiso 0.125 1 d R U P Z 2
C9B C 0.6167(11) 0.5157(13) 0.0669(19) 0.155(14) Uiso 0.25 1 d D U P A 3
C10B C 0.6521(12) 0.4914(14) 0.063(2) 0.178(18) Uiso 0.25 1 d D U P A 3
H10G H 0.668439 0.501324 0.035642 0.267 Uiso 0.25 1 calc R U P A 3
H10H H 0.644675 0.464322 0.055694 0.267 Uiso 0.25 1 calc R U P A 3
H10I H 0.666897 0.492542 0.093366 0.267 Uiso 0.25 1 calc R U P A 3
N5B N 0.5854(10) 0.5279(10) 0.0685(13) 0.136(10) Uiso 0.25 1 d D U P A 3
C11S C 0.6104(17) 0.4676(18) 0.1721(15) 0.094(14) Uiso 0.125 1 d D U P B 2
N6S N 0.6152(15) 0.4645(13) 0.2138(14) 0.079(11) Uiso 0.125 1 d D U P B 2
C12S C 0.612(2) 0.465(2) 0.1183(15) 0.112(19) Uiso 0.125 1 d D U P B 2
H12A H 0.602355 0.438919 0.108108 0.168 Uiso 0.125 1 calc R U P B 2
H12B H 0.638357 0.468771 0.106816 0.168 Uiso 0.125 1 calc R U P B 2
H12C H 0.594508 0.484926 0.104120 0.168 Uiso 0.125 1 calc R U P B 2
N6A N 0.6357(10) 0.4562(10) 0.2764(12) 0.056(8) Uiso 0.125 1 d D U P C 4
C11A C 0.624(2) 0.450(2) 0.2363(18) 0.124(17) Uiso 0.125 1 d D U P C 4
C12A C 0.624(3) 0.427(2) 0.1906(18) 0.15(2) Uiso 0.125 1 d D U P C 4
H12D H 0.639222 0.448676 0.178310 0.219 Uiso 0.125 1 d R U P C 4
H12E H 0.596074 0.432866 0.188376 0.219 Uiso 0.125 1 d R U P C 4
H12F H 0.629517 0.403400 0.171130 0.219 Uiso 0.125 1 d R U P C 4
N7S N 0.6426(14) 0.7523(13) 0.4494(15) 0.153(10) Uiso 0.25 1 d D U P D 3
C14S C 0.6159(16) 0.7308(16) 0.3639(16) 0.175(14) Uiso 0.25 1 d D U P D 3
H14A H 0.588277 0.736407 0.357503 0.262 Uiso 0.25 1 calc R U P D 3
H14B H 0.620530 0.702656 0.361259 0.262 Uiso 0.25 1 calc R U P D 3
H14C H 0.632125 0.744646 0.339828 0.262 Uiso 0.25 1 calc R U P D 3
C13S C 0.6261(16) 0.7441(17) 0.4136(16) 0.144(7) Uiso 0.25 1 d D U P D 3
C17S C 0.119(3) 0.559(3) 0.632(3) 0.153(11) Uiso 0.125 1 d D U P E 2
C18S C 0.154(2) 0.571(3) 0.658(4) 0.160(13) Uiso 0.125 1 d D U P E 2
H18A H 0.141203 0.593078 0.675495 0.239 Uiso 0.125 1 d R U P E 2
H18B H 0.170424 0.581420 0.632408 0.239 Uiso 0.125 1 d R U P E 2
H18C H 0.169578 0.556364 0.681617 0.239 Uiso 0.125 1 d R U P E 2
N9S N 0.0914(19) 0.5559(19) 0.607(2) 0.136(12) Uiso 0.125 1 d D U P E 2
C18A C 0.0829(13) 0.5623(14) 0.7087(15) 0.162(13) Uiso 0.25 1 d D U P F 4
H18D H 0.055105 0.561505 0.700346 0.243 Uiso 0.25 1 calc R U P F 4
H18E H 0.089162 0.540679 0.731001 0.243 Uiso 0.25 1 calc R U P F 4
H18F H 0.088950 0.587207 0.724921 0.243 Uiso 0.25 1 calc R U P F 4
C17A C 0.1065(12) 0.5587(16) 0.6635(15) 0.160(9) Uiso 0.25 1 d D U P F 4
N9A N 0.1359(12) 0.5570(13) 0.6410(15) 0.156(10) Uiso 0.25 1 d D U P F 4
O4W O 0.354(2) 0.704(2) 0.767(3) 0.20(3) Uiso 0.125 1 d . U P G 6
N10S N 0.869(2) 0.303(2) 0.509(3) 0.139(18) Uiso 0.125 1 d D U P H 2
C19S C 0.863(3) 0.326(4) 0.478(5) 0.181(14) Uiso 0.125 1 d D U P H 2
C20S C 0.846(3) 0.350(4) 0.438(4) 0.17(2) Uiso 0.125 1 d D U P H 2
H20A H 0.864185 0.371386 0.430888 0.259 Uiso 0.125 1 calc R U P H 2
H20B H 0.842974 0.333465 0.409101 0.259 Uiso 0.125 1 calc R U P H 2
H20C H 0.820946 0.360318 0.448492 0.259 Uiso 0.125 1 calc R U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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'
Ni Ni 0.3453 1.0605 '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
N3 Ni1 N9 96.5(4) 4_565 .
N3 Ni1 N5 95.3(4) 4_565 .
N9 Ni1 N5 95.9(4) . .
N3 Ni1 N4 79.5(4) 4_565 4_565
N9 Ni1 N4 172.1(4) . 4_565
N5 Ni1 N4 91.3(3) . 4_565
N3 Ni1 N6 171.9(4) 4_565 .
N9 Ni1 N6 89.0(4) . .
N5 Ni1 N6 78.2(3) . .
N4 Ni1 N6 95.7(3) 4_565 .
N3 Ni1 N10 92.2(4) 4_565 .
N9 Ni1 N10 78.6(4) . .
N5 Ni1 N10 171.1(4) . .
N4 Ni1 N10 94.6(3) 4_565 .
N6 Ni1 N10 94.7(3) . .
N11 Ni2 N8 169.6(3) . 3_655
N11 Ni2 N1 97.4(3) . .
N8 Ni2 N1 90.5(3) 3_655 .
N11 Ni2 N7 94.1(4) . 3_655
N8 Ni2 N7 78.5(3) 3_655 3_655
N1 Ni2 N7 94.9(3) . 3_655
N11 Ni2 N2 92.4(3) . .
N8 Ni2 N2 95.7(3) 3_655 .
N1 Ni2 N2 78.9(3) . .
N7 Ni2 N2 171.6(3) 3_655 .
N11 Ni2 N12 78.7(3) . .
N8 Ni2 N12 94.3(2) 3_655 .
N1 Ni2 N12 172.2(3) . .
N7 Ni2 N12 92.0(3) 3_655 .
N2 Ni2 N12 94.5(2) . .
N13 Zn1 N14 90.3(3) . .
N13 Zn1 N16 89.6(3) . .
N14 Zn1 N16 171.9(2) . .
N13 Zn1 N15 172.5(2) . .
N14 Zn1 N15 89.9(3) . .
N16 Zn1 N15 89.2(3) . .
N13 Zn1 O1W 91.3(3) . .
N14 Zn1 O1W 89.4(3) . .
N16 Zn1 O1W 98.7(3) . .
N15 Zn1 O1W 96.2(3) . .
N13 Zn1 N4S 86.3(5) . .
N14 Zn1 N4S 88.2(5) . .
N16 Zn1 N4S 83.8(5) . .
N15 Zn1 N4S 86.2(5) . .
N18 Zn2 N18 177.4(4) . 2_665
N18 Zn2 N18 89.970(10) . 3_655
N18 Zn2 N18 89.971(11) 2_665 3_655
N18 Zn2 N18 89.973(11) . 4_565
N18 Zn2 N18 89.971(10) 2_665 4_565
N18 Zn2 N18 177.4(4) 3_655 4_565
N17 Zn3 N17 89.90(2) . 3_655
N17 Zn3 N17 89.90(2) . 4_565
N17 Zn3 N17 175.3(5) 3_655 4_565
N17 Zn3 N17 175.3(5) . 2_665
N17 Zn3 N17 89.90(2) 3_655 2_665
N17 Zn3 N17 89.90(2) 4_565 2_665
N17 Zn3 N2S 92.4(2) . .
N17 Zn3 N2S 92.4(2) 3_655 .
N17 Zn3 N2S 92.4(2) 4_565 .
N17 Zn3 N2S 92.4(2) 2_665 .
C1 N1 C5 118.2(9) . .
C1 N1 Ni2 129.5(8) . .
C5 N1 Ni2 112.1(6) . .
C6 N2 C7 117.4(8) . .
C6 N2 Ni2 113.3(6) . .
C7 N2 Ni2 128.9(5) . .
C13 N3 C17 117.7(12) . .
C13 N3 Ni1 129.4(11) . 3_655
C17 N3 Ni1 112.7(8) . 3_655
C18 N4 C19 118.2(9) . .
C18 N4 Ni1 114.3(8) . 3_655
C19 N4 Ni1 127.4(7) . 3_655
C25 N5 C29 117.6(4) . .
C25 N5 Ni1 128.6(5) . .
C29 N5 Ni1 113.6(5) . .
C30 N6 C31 115.7(10) . .
C30 N6 Ni1 114.7(8) . .
C31 N6 Ni1 129.5(7) . .
C37 N7 C41 116.4(10) . .
C37 N7 Ni2 129.1(9) . 4_565
C41 N7 Ni2 114.4(7) . 4_565
C42 N8 C43 118.0(8) . .
C42 N8 Ni2 114.6(7) . 4_565
C43 N8 Ni2 127.3(5) . 4_565
C53 N9 C49 118.4(11) . .
C53 N9 Ni1 113.9(8) . .
C49 N9 Ni1 127.3(9) . .
C54 N10 C55 117.4(10) . .
C54 N10 Ni1 113.2(8) . .
C55 N10 Ni1 128.8(7) . .
C65 N11 C61 118.4(9) . .
C65 N11 Ni2 113.2(6) . .
C61 N11 Ni2 128.3(8) . .
C66 N12 C67 116.9(7) . .
C66 N12 Ni2 114.1(5) . .
C67 N12 Ni2 129.0(5) . .
C77 N13 C74 106.5(7) . .
C77 N13 Zn1 125.6(5) . .
C74 N13 Zn1 127.3(6) . .
C79 N14 C82 106.3(7) . .
C79 N14 Zn1 127.3(6) . .
C82 N14 Zn1 125.8(6) . .
C84 N15 C87 107.4(7) . .
C84 N15 Zn1 126.4(6) . .
C87 N15 Zn1 126.0(5) . .
C89 N16 C92 105.9(6) . .
C89 N16 Zn1 127.6(5) . .
C92 N16 Zn1 126.5(5) . .
C97 N17 C94 106.7(9) . .
C97 N17 Zn3 127.4(7) . .
C94 N17 Zn3 126.0(7) . .
C102 N18 C99 107.1(5) . .
C102 N18 Zn2 126.0(4) . .
C99 N18 Zn2 126.8(4) . .
N1 C1 C2 121.8(11) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.2(10) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C4 C3 C2 118.7(11) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 120.4(12) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 121.6(9) . .
N1 C5 C6 115.7(8) . .
C4 C5 C6 122.7(11) . .
N2 C6 C5 119.7(10) . .
N2 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C12 C7 C8 120.7(7) . .
C12 C7 N2 119.6(7) . .
C8 C7 N2 119.7(7) . .
C7 C8 C9 119.2(8) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C8 C9 C10 120.8(8) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 118.2(7) . .
C11 C10 C73 121.2(7) . .
C9 C10 C73 120.6(7) . .
C12 C11 C10 120.1(8) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C7 C12 C11 120.8(8) . .
C7 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
N3 C13 C14 125.2(16) . .
N3 C13 H13 117.4 . .
C14 C13 H13 117.4 . .
C13 C14 C15 118.6(17) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C14 C15 C16 119.6(16) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C17 C16 C15 114.7(16) . .
C17 C16 H16 122.7 . .
C15 C16 H16 122.7 . .
N3 C17 C16 124.0(13) . .
N3 C17 C18 116.8(11) . .
C16 C17 C18 119.1(15) . .
N4 C18 C17 116.5(12) . .
N4 C18 H18 121.8 . .
C17 C18 H18 121.8 . .
C20 C19 C24 119.3(10) . .
C20 C19 N4 120.1(10) . .
C24 C19 N4 120.4(9) . .
C19 C20 C21 120.6(10) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C20 C21 C22 121.0(9) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C23 C22 C21 117.3(9) . .
C23 C22 C78 121.4(9) . .
C21 C22 C78 121.3(9) . .
C22 C23 C24 122.7(10) . .
C22 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
C23 C24 C19 119.0(10) . .
C23 C24 H24 120.5 . .
C19 C24 H24 120.5 . .
N5 C25 C26 123.3(4) . .
N5 C25 H25 118.4 . .
C26 C25 H25 118.4 . .
C27 C26 C25 118.4(4) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
C26 C27 C28 119.6(4) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C29 118.6(4) . .
C27 C28 H28 120.7 . .
C29 C28 H28 120.7 . .
N5 C29 C28 122.4(4) . .
N5 C29 C30 114.1(8) . .
C28 C29 C30 123.3(9) . .
N6 C30 C29 119.2(11) . .
N6 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C36 C31 C32 121.7(8) . .
C36 C31 N6 117.7(9) . .
C32 C31 N6 120.6(8) . .
C31 C32 C33 119.9(9) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 120.4(9) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 119.2(8) . .
C33 C34 C83 120.7(8) . .
C35 C34 C83 119.9(7) . .
C36 C35 C34 119.9(8) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C31 C36 C35 119.0(9) . .
C31 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
N7 C37 C38 123.0(15) . .
N7 C37 H37 118.5 . .
C38 C37 H37 118.5 . .
C39 C38 C37 119.9(17) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C38 C39 C40 116.8(17) . .
C38 C39 H39 121.6 . .
C40 C39 H39 121.6 . .
C41 C40 C39 123.8(16) . .
C41 C40 H40 118.1 . .
C39 C40 H40 118.1 . .
C40 C41 N7 120.0(12) . .
C40 C41 C42 125.5(13) . .
N7 C41 C42 114.1(9) . .
N8 C42 C41 118.1(10) . .
N8 C42 H42 121.0 . .
C41 C42 H42 121.0 . .
C48 C43 C44 119.4(8) . .
C48 C43 N8 120.0(7) . .
C44 C43 N8 120.5(7) . .
C45 C44 C43 119.9(7) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 120.8(7) . .
C44 C45 H45 119.6 . .
C46 C45 H45 119.6 . .
C45 C46 C47 118.7(8) . .
C45 C46 C88 121.6(7) . .
C47 C46 C88 119.6(7) . .
C48 C47 C46 120.2(8) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C47 C48 C43 120.8(7) . .
C47 C48 H48 119.6 . .
C43 C48 H48 119.6 . .
N9 C49 C50 120.6(14) . .
N9 C49 H49 119.7 . .
C50 C49 H49 119.7 . .
C51 C50 C49 119.1(14) . .
C51 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
C52 C51 C50 121.3(15) . .
C52 C51 H51 119.3 . .
C50 C51 H51 119.3 . .
C51 C52 C53 118.6(14) . .
C51 C52 H52 120.7 . .
C53 C52 H52 120.7 . .
N9 C53 C52 121.7(12) . .
N9 C53 C54 114.7(11) . .
C52 C53 C54 123.6(12) . .
N10 C54 C53 119.1(11) . .
N10 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C59 C55 C56 119.1(10) . .
C59 C55 N10 120.7(10) . .
C56 C55 N10 120.0(9) . .
C57 C56 C55 120.6(10) . .
C57 C56 H56 119.7 . .
C55 C56 H56 119.7 . .
C56 C57 C58 119.8(10) . .
C56 C57 H57 120.1 . .
C58 C57 H57 120.1 . .
C60 C58 C57 118.0(10) . .
C60 C58 C93 121.4(9) . .
C57 C58 C93 120.5(10) . .
C55 C59 C60 119.8(10) . .
C55 C59 H59 120.1 . .
C60 C59 H59 120.1 . .
C59 C60 C58 122.6(10) . .
C59 C60 H60 118.7 . .
C58 C60 H60 118.7 . .
N11 C61 C62 122.0(12) . .
N11 C61 H61 119.0 . .
C62 C61 H61 119.0 . .
C63 C62 C61 120.5(11) . .
C63 C62 F3K 128(2) . 3_655
C61 C62 F3K 92(3) . 3_655
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
F3K C62 H62 49.3 3_655 .
C62 C63 C64 118.6(12) . .
C62 C63 H63 120.7 . .
C64 C63 H63 120.7 . .
C65 C64 C63 116.3(12) . .
C65 C64 H64 121.8 . .
C63 C64 H64 121.8 . .
N11 C65 C64 124.1(9) . .
N11 C65 C66 116.1(8) . .
C64 C65 C66 119.8(10) . .
N12 C66 C65 118.0(8) . .
N12 C66 H66 121.0 . .
C65 C66 H66 121.0 . .
C72 C67 C68 120.6(7) . .
C72 C67 N12 121.2(7) . .
C68 C67 N12 118.2(7) . .
C67 C68 C69 120.0(7) . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C68 C69 C70 120.3(7) . .
C68 C69 H69 119.9 . .
C70 C69 H69 119.9 . .
C71 C70 C69 117.8(7) . .
C71 C70 C98 121.5(7) . .
C69 C70 C98 120.6(7) . .
C70 C71 C72 121.6(7) . .
C70 C71 H71 119.2 . .
C72 C71 H71 119.2 . .
C67 C72 C71 119.8(7) . .
C67 C72 H72 120.1 . .
C71 C72 H72 120.1 . .
C74 C73 C92 126.3(7) . .
C74 C73 C10 117.5(7) . .
C92 C73 C10 116.2(7) . .
C73 C74 N13 124.7(7) . .
C73 C74 C75 125.9(8) . .
N13 C74 C75 109.2(8) . .
C76 C75 C74 108.1(8) . .
C76 C75 H75 126.0 . .
C74 C75 H75 126.0 . .
C75 C76 C77 107.5(8) . .
C75 C76 H76 126.2 . .
C77 C76 H76 126.2 . .
N13 C77 C78 126.2(8) . .
N13 C77 C76 108.6(8) . .
C78 C77 C76 125.2(8) . .
C79 C78 C77 125.1(8) . .
C79 C78 C22 117.0(8) . .
C77 C78 C22 117.9(8) . .
N14 C79 C78 124.5(8) . .
N14 C79 C80 109.6(8) . .
C78 C79 C80 125.8(9) . .
C81 C80 C79 107.9(9) . .
C81 C80 H80 126.0 . .
C79 C80 H80 126.0 . .
C80 C81 C82 107.9(8) . .
C80 C81 H81 126.1 . .
C82 C81 H81 126.1 . .
N14 C82 C83 125.1(8) . .
N14 C82 C81 108.3(8) . .
C83 C82 C81 126.6(8) . .
C84 C83 C82 126.4(8) . .
C84 C83 C34 117.9(8) . .
C82 C83 C34 115.7(8) . .
N15 C84 C83 125.7(8) . .
N15 C84 C85 109.5(8) . .
C83 C84 C85 124.7(8) . .
C86 C85 C84 108.1(7) . .
C86 C85 H85 125.9 . .
C84 C85 H85 125.9 . .
C85 C86 C87 106.4(8) . .
C85 C86 H86 126.8 . .
C87 C86 H86 126.8 . .
N15 C87 C88 126.6(7) . .
N15 C87 C86 108.7(7) . .
C88 C87 C86 124.7(8) . .
C87 C88 C89 125.0(8) . .
C87 C88 C46 118.5(7) . .
C89 C88 C46 116.5(7) . .
N16 C89 C88 125.0(7) . .
N16 C89 C90 110.8(7) . .
C88 C89 C90 124.1(7) . .
C91 C90 C89 105.6(7) . .
C91 C90 H90 127.2 . .
C89 C90 H90 127.2 . .
C90 C91 C92 107.7(7) . .
C90 C91 H91 126.2 . .
C92 C91 H91 126.2 . .
N16 C92 C73 125.0(7) . .
N16 C92 C91 110.1(7) . .
C73 C92 C91 124.9(7) . .
C94 C93 C97 126.1(10) . 3_655
C94 C93 C58 117.4(9) . .
C97 C93 C58 116.5(9) 3_655 .
N17 C94 C93 125.9(10) . .
N17 C94 C95 108.2(9) . .
C93 C94 C95 125.9(10) . .
C96 C95 C94 109.3(10) . .
C96 C95 H95 125.3 . .
C94 C95 H95 125.3 . .
C95 C96 C97 106.7(10) . .
C95 C96 H96 126.6 . .
C97 C96 H96 126.6 . .
N17 C97 C93 124.7(10) . 4_565
N17 C97 C96 109.1(9) . .
C93 C97 C96 126.2(10) 4_565 .
C102 C98 C99 126.1(6) 3_655 .
C102 C98 C70 117.1(6) 3_655 .
C99 C98 C70 116.7(6) . .
N18 C99 C98 124.9(6) . .
N18 C99 C100 108.7(6) . .
C98 C99 C100 126.4(6) . .
C101 C100 C99 107.9(6) . .
C101 C100 H100 126.1 . .
C99 C100 H100 126.1 . .
C100 C101 C102 107.9(6) . .
C100 C101 H101 126.0 . .
C102 C101 H101 126.0 . .
N18 C102 C98 126.1(6) . 4_565
N18 C102 C101 108.3(6) . .
C98 C102 C101 125.6(6) 4_565 .
C108 C107 C112 120.0 . .
C108 C107 H107 120.0 . .
C112 C107 H107 120.0 . .
C109 C108 C107 120.0 . .
C109 C108 H108 120.0 . .
C107 C108 H108 120.0 . .
C110 C109 C108 120.0 . .
C110 C109 H109 120.0 . .
C108 C109 H109 120.0 . .
C109 C110 C111 120.0 . .
C109 C110 H110 120.0 . .
C111 C110 H110 120.0 . .
C112 C111 C110 120.0 . .
C112 C111 H111 120.0 . .
C110 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 . .
C210 C209 C208 120.0 . .
C210 C209 H209 120.0 . .
C208 C209 H209 120.0 . .
C209 C210 C211 120.0 . .
C209 C210 H210 120.0 . .
C211 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 . .
C115 C114 C113 120.0 . .
C115 C114 H114 120.0 . .
C113 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 . .
C116 C117 C118 120.0 . .
C116 C117 H117 120.0 . .
C118 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 . .
C121 C120 C119 120.0 . .
C121 C120 H120 120.0 . .
C119 C120 H120 120.0 . .
C120 C121 C122 120.0 . .
C120 C121 H121 120.0 . .
C122 C121 H121 120.0 . .
C123 C122 C121 120.0 . .
C123 C122 H122 120.0 . .
C121 C122 H122 120.0 . .
C122 C123 C124 120.0 . .
C122 C123 H123 120.0 . .
C124 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 . .
C220 C221 C222 120.0 . .
C220 C221 H221 120.0 . .
C222 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 . .
C321 C320 C319 120.0 . .
C321 C320 H320 120.0 . .
C319 C320 H320 120.0 . .
C322 C321 C320 120.0 . .
C322 C321 H321 120.0 . .
C320 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 . .
C127 C128 C129 120.0 . .
C127 C128 H128 120.0 . .
C129 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 . .
C226 C225 C230 120.0 . .
C226 C225 H225 120.0 . .
C230 C225 H225 120.0 . .
C227 C226 C225 120.0 . .
C227 C226 H226 120.0 . .
C225 C226 H226 120.0 . .
C228 C227 C226 120.0 . .
C228 C227 H227 120.0 . .
C226 C227 H227 120.0 . .
C229 C228 C227 120.0 . .
C229 C228 H228 120.0 . .
C227 C228 H228 120.0 . .
C230 C229 C228 120.0 . .
C230 C229 H229 120.0 . .
C228 C229 H229 120.0 . .
C229 C230 C225 120.0 . .
C229 C230 H230 120.0 . .
C225 C230 H230 120.0 . .
C132 C131 C136 120.0 . .
C132 C131 H131 120.0 . .
C136 C131 H131 120.0 . .
C133 C132 C131 120.0 . .
C133 C132 H132 120.0 . .
C131 C132 H132 120.0 . .
C132 C133 C134 120.0 . .
C132 C133 H133 120.0 . .
C134 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 107(3) . .
C138 C137 H137 126.4 . .
C139 C137 H137 126.4 . .
C138 C138 C137 128(2) 2_655 .
C138 C138 H138 115.8 2_655 .
C137 C138 H138 115.8 . .
C139 C139 C137 124(2) 2_655 .
C139 C139 H139 117.9 2_655 .
C137 C139 H139 117.9 . .
O2A S1A O1A 114.5(17) . .
O2A S1A O3A 116.8(18) . .
O1A S1A O3A 116.2(18) . .
O2A S1A C1A 113.4(16) . .
O1A S1A C1A 98.5(13) . .
O3A S1A C1A 93.9(15) . .
F3A C1A F1A 120(2) . .
F3A C1A F2A 106(2) . .
F1A C1A F2A 103(2) . .
F3A C1A S1A 107.1(18) . .
F1A C1A S1A 109.5(18) . .
F2A C1A S1A 111.6(18) . .
O2H S1H O3H 122(2) . .
O2H S1H O1H 123(2) . .
O3H S1H O1H 114(2) . .
O2H S1H C1H 93.6(18) . .
O3H S1H C1H 96.4(15) . .
O1H S1H C1H 90.7(17) . .
F2H C1H F1H 117(3) . .
F2H C1H F3H 114(3) . .
F1H C1H F3H 119(3) . .
F2H C1H S1H 102.2(19) . .
F1H C1H S1H 104(2) . .
F3H C1H S1H 97(2) . .
O1M S1M O3M 116(3) . .
O1M S1M O2M 116(3) . .
O3M S1M O2M 112(3) . .
O1M S1M C1M 106(2) . .
O3M S1M C1M 106(2) . .
O2M S1M C1M 99(2) . .
F3M C1M F1M 112(3) . .
F3M C1M F2M 107(3) . .
F1M C1M F2M 108(3) . .
F3M C1M S1M 111(2) . .
F1M C1M S1M 106(2) . .
F2M C1M S1M 112(2) . .
O2B S1B O3B 117.9(19) . .
O2B S1B O1B 109.7(17) . .
O3B S1B O1B 110(2) . .
O2B S1B C1B 108.6(16) . .
O3B S1B C1B 102.7(16) . .
O1B S1B C1B 107.2(16) . .
F2B C1B F3B 105(2) . .
F2B C1B F1B 102(2) . .
F3B C1B F1B 101(2) . .
F2B C1B S1B 107.4(19) . .
F3B C1B S1B 121(2) . .
F1B C1B S1B 118(2) . .
O1J S1J O3J 123(3) . .
O1J S1J O2J 117(3) . .
O3J S1J O2J 108(2) . .
O1J S1J C1J 102(2) . .
O3J S1J C1J 102.1(18) . .
O2J S1J C1J 102.0(19) . .
F3J C1J F1J 108(3) . .
F3J C1J F2J 110(3) . .
F1J C1J F2J 105(2) . .
F3J C1J S1J 111(2) . .
F1J C1J S1J 108(2) . .
F2J C1J S1J 115(2) . .
O2P S1P O1P 120(3) . .
O2P S1P O3P 120(3) . .
O1P S1P O3P 108(3) . .
O2P S1P C1P 105(3) . .
O1P S1P C1P 100(2) . .
O3P S1P C1P 100(2) . .
F3P C1P F1P 105(3) . .
F3P C1P F2P 105(3) . .
F1P C1P F2P 111(3) . .
F3P C1P S1P 114(3) . .
F1P C1P S1P 109(2) . .
F2P C1P S1P 112(3) . .
O2D S1D O1D 122(3) . .
O2D S1D O3D 113(2) . .
O1D S1D O3D 119(3) . .
O2D S1D C1D 98.9(19) . .
O1D S1D C1D 97(2) . .
O3D S1D C1D 98.2(19) . .
F2D C1D F1D 107(3) . .
F2D C1D F3D 109(2) . .
F1D C1D F3D 122(3) . .
F2D C1D S1D 114(2) . .
F1D C1D S1D 98.6(19) . .
F3D C1D S1D 106(2) . .
O3E S1E O1E 122(3) . .
O3E S1E O2E 113(3) . .
O1E S1E O2E 111(3) . .
O3E S1E C1E 106(2) . .
O1E S1E C1E 104(2) . .
O2E S1E C1E 96(2) . .
F3E C1E F1E 108(3) . .
F3E C1E F2E 106(3) . .
F1E C1E F2E 105(3) . .
F3E C1E S1E 115(3) . .
F1E C1E S1E 111(2) . .
F2E C1E S1E 111(2) . .
O3K S1K O1K 126(3) . .
O3K S1K O2K 114(3) . .
O1K S1K O2K 110(3) . .
O3K S1K C1K 104(2) . .
O1K S1K C1K 103(2) . .
O2K S1K C1K 93(2) . .
F1K C1K F3K 108(3) . .
F1K C1K F2K 108(3) . .
F3K C1K F2K 108(3) . .
F1K C1K S1K 115(3) . .
F3K C1K S1K 110(3) . .
F2K C1K S1K 108(3) . .
C1K F3K C62 156(5) . 4_565
O3L S1L O1L 116(3) . .
O3L S1L O2L 113(3) . .
O1L S1L O2L 118(3) . .
O3L S1L C1L 103(2) . .
O1L S1L C1L 102(2) . .
O2L S1L C1L 102(2) . .
F2L C1L F1L 106(3) . .
F2L C1L F3L 107(3) . .
F1L C1L F3L 110(3) . .
F2L C1L S1L 111(3) . .
F1L C1L S1L 111(3) . .
F3L C1L S1L 112(3) . .
S1L O3L N6S 148(6) . 5_666
O3C S1C O2C 109.0(19) . .
O3C S1C O1C 116(2) . .
O2C S1C O1C 108.7(19) . .
O3C S1C C1C 112.4(18) . .
O2C S1C C1C 104.0(14) . .
O1C S1C C1C 106.5(16) . .
F2C C1C F1C 110(2) . .
F2C C1C F3C 103(2) . .
F1C C1C F3C 102(2) . .
F2C C1C S1C 121(2) . .
F1C C1C S1C 110.7(19) . .
F3C C1C S1C 109(2) . .
O3F S1F O2F 118(3) . .
O3F S1F O1F 116(2) . .
O2F S1F O1F 117(2) . .
O3F S1F C1F 105(2) . .
O2F S1F C1F 97.7(18) . .
O1F S1F C1F 97.9(18) . .
F1F C1F F3F 110(3) . .
F1F C1F F2F 110(3) . .
F3F C1F F2F 106(3) . .
F1F C1F S1F 109(2) . .
F3F C1F S1F 113(2) . .
F2F C1F S1F 109(2) . .
O2I S1I O3I 116(3) . .
O2I S1I O1I 112(3) . .
O3I S1I O1I 116(3) . .
O2I S1I C1I 106(2) . .
O3I S1I C1I 104(2) . .
O1I S1I C1I 101(2) . .
F3I C1I F2I 109(3) . .
F3I C1I F1I 109(3) . .
F2I C1I F1I 108(3) . .
F3I C1I S1I 111(3) . .
F2I C1I S1I 111(2) . .
F1I C1I S1I 109(2) . .
Zn1 O1W H1W 103.9 . .
Zn1 O1W H2W 122.7 . .
H1W O1W H2W 107.8 . .
N1S C1S C2S 180.000(19) . .
C1S C2S H2S1 109.4 . .
C1S C2S H2S2 109.4 . .
H2S1 C2S H2S2 109.6 . .
C1S C2S H2S3 109.4 . .
H2S1 C2S H2S3 109.6 . .
H2S2 C2S H2S3 109.6 . .
C1S C2S H2S1 109.376(16) . 2_665
H2S1 C2S H2S1 141.2 . 2_665
H2S2 C2S H2S1 56.3 . 2_665
H2S3 C2S H2S1 56.3 . 2_665
C1S C2S H2S1 109.376(6) . 3_655
H2S1 C2S H2S1 83.7 . 3_655
H2S2 C2S H2S1 28.3 . 3_655
H2S3 C2S H2S1 131.3 . 3_655
H2S1 C2S H2S1 83.7 2_665 3_655
C1S C2S H2S1 109.376(6) . 4_565
H2S1 C2S H2S1 83.7 . 4_565
H2S2 C2S H2S1 131.3 . 4_565
H2S3 C2S H2S1 28.3 . 4_565
H2S1 C2S H2S1 83.7 2_665 4_565
H2S1 C2S H2S1 141.2 3_655 4_565
C1S C2S H2S2 109.374(6) . 2_665
H2S1 C2S H2S2 56.3 . 2_665
H2S2 C2S H2S2 141.2 . 2_665
H2S3 C2S H2S2 56.3 . 2_665
H2S1 C2S H2S2 109.6 2_665 2_665
H2S1 C2S H2S2 131.3 3_655 2_665
H2S1 C2S H2S2 28.3 4_565 2_665
C1S C2S H2S2 109.374(16) . 3_655
H2S1 C2S H2S2 131.3 . 3_655
H2S2 C2S H2S2 83.7 . 3_655
H2S3 C2S H2S2 28.3 . 3_655
H2S1 C2S H2S2 28.3 2_665 3_655
H2S1 C2S H2S2 109.6 3_655 3_655
H2S1 C2S H2S2 56.3 4_565 3_655
H2S2 C2S H2S2 83.7 2_665 3_655
C1S C2S H2S2 109.374(9) . 4_565
H2S1 C2S H2S2 28.3 . 4_565
H2S2 C2S H2S2 83.7 . 4_565
H2S3 C2S H2S2 131.4 . 4_565
H2S1 C2S H2S2 131.3 2_665 4_565
H2S1 C2S H2S2 56.3 3_655 4_565
H2S1 C2S H2S2 109.6 4_565 4_565
H2S2 C2S H2S2 83.7 2_665 4_565
H2S2 C2S H2S2 141.3 3_655 4_565
C1S C2S H2S3 109.375(7) . 2_665
H2S1 C2S H2S3 56.3 . 2_665
H2S2 C2S H2S3 56.3 . 2_665
H2S3 C2S H2S3 141.2 . 2_665
H2S1 C2S H2S3 109.6 2_665 2_665
H2S1 C2S H2S3 28.3 3_655 2_665
H2S1 C2S H2S3 131.3 4_565 2_665
H2S2 C2S H2S3 109.6 2_665 2_665
H2S2 C2S H2S3 131.4 3_655 2_665
H2S2 C2S H2S3 28.3 4_565 2_665
C1S C2S H2S3 109.375(7) . 3_655
H2S1 C2S H2S3 28.3 . 3_655
H2S2 C2S H2S3 131.4 . 3_655
H2S3 C2S H2S3 83.7 . 3_655
H2S1 C2S H2S3 131.3 2_665 3_655
H2S1 C2S H2S3 109.6 3_655 3_655
H2S1 C2S H2S3 56.3 4_565 3_655
H2S2 C2S H2S3 28.3 2_665 3_655
H2S2 C2S H2S3 109.6 3_655 3_655
H2S2 C2S H2S3 56.3 4_565 3_655
H2S3 C2S H2S3 83.7 2_665 3_655
C1S C2S H2S3 109.375(10) . 4_565
H2S1 C2S H2S3 131.3 . 4_565
H2S2 C2S H2S3 28.3 . 4_565
H2S3 C2S H2S3 83.7 . 4_565
H2S1 C2S H2S3 28.3 2_665 4_565
H2S1 C2S H2S3 56.3 3_655 4_565
H2S1 C2S H2S3 109.6 4_565 4_565
H2S2 C2S H2S3 131.4 2_665 4_565
H2S2 C2S H2S3 56.3 3_655 4_565
H2S2 C2S H2S3 109.6 4_565 4_565
H2S3 C2S H2S3 83.7 2_665 4_565
H2S3 C2S H2S3 141.2 3_655 4_565
C3S N2S Zn3 180.0 . .
N2S C3S C4S 180.000(15) . .
C3S C4S H4S1 109.4 . .
C3S C4S H4S2 109.4 . .
H4S1 C4S H4S2 109.6 . .
C3S C4S H4S3 109.4 . .
H4S1 C4S H4S3 109.6 . .
H4S2 C4S H4S3 109.6 . .
C3S C4S H4S1 109.381(11) . 2_665
H4S1 C4S H4S1 141.2 . 2_665
H4S2 C4S H4S1 56.3 . 2_665
H4S3 C4S H4S1 56.3 . 2_665
C3S C4S H4S1 109.381(5) . 3_655
H4S1 C4S H4S1 83.7 . 3_655
H4S2 C4S H4S1 131.3 . 3_655
H4S3 C4S H4S1 28.3 . 3_655
H4S1 C4S H4S1 83.7 2_665 3_655
C3S C4S H4S1 109.381(5) . 4_565
H4S1 C4S H4S1 83.7 . 4_565
H4S2 C4S H4S1 28.3 . 4_565
H4S3 C4S H4S1 131.3 . 4_565
H4S1 C4S H4S1 83.7 2_665 4_565
H4S1 C4S H4S1 141.2 3_655 4_565
C3S C4S H4S2 109.381(6) . 2_665
H4S1 C4S H4S2 56.3 . 2_665
H4S2 C4S H4S2 141.2 . 2_665
H4S3 C4S H4S2 56.3 . 2_665
H4S1 C4S H4S2 109.6 2_665 2_665
H4S1 C4S H4S2 28.3 3_655 2_665
H4S1 C4S H4S2 131.3 4_565 2_665
C3S C4S H4S2 109.381(7) . 3_655
H4S1 C4S H4S2 28.3 . 3_655
H4S2 C4S H4S2 83.7 . 3_655
H4S3 C4S H4S2 131.3 . 3_655
H4S1 C4S H4S2 131.3 2_665 3_655
H4S1 C4S H4S2 109.6 3_655 3_655
H4S1 C4S H4S2 56.3 4_565 3_655
H4S2 C4S H4S2 83.7 2_665 3_655
C3S C4S H4S2 109.381(8) . 4_565
H4S1 C4S H4S2 131.3 . 4_565
H4S2 C4S H4S2 83.7 . 4_565
H4S3 C4S H4S2 28.3 . 4_565
H4S1 C4S H4S2 28.3 2_665 4_565
H4S1 C4S H4S2 56.3 3_655 4_565
H4S1 C4S H4S2 109.6 4_565 4_565
H4S2 C4S H4S2 83.7 2_665 4_565
H4S2 C4S H4S2 141.2 3_655 4_565
C3S C4S H4S3 109.381(5) . 2_665
H4S1 C4S H4S3 56.3 . 2_665
H4S2 C4S H4S3 56.3 . 2_665
H4S3 C4S H4S3 141.2 . 2_665
H4S1 C4S H4S3 109.6 2_665 2_665
H4S1 C4S H4S3 131.3 3_655 2_665
H4S1 C4S H4S3 28.3 4_565 2_665
H4S2 C4S H4S3 109.6 2_665 2_665
H4S2 C4S H4S3 28.3 3_655 2_665
H4S2 C4S H4S3 131.3 4_565 2_665
C3S C4S H4S3 109.381(11) . 3_655
H4S1 C4S H4S3 131.3 . 3_655
H4S2 C4S H4S3 28.3 . 3_655
H4S3 C4S H4S3 83.7 . 3_655
H4S1 C4S H4S3 28.3 2_665 3_655
H4S1 C4S H4S3 109.6 3_655 3_655
H4S1 C4S H4S3 56.3 4_565 3_655
H4S2 C4S H4S3 131.3 2_665 3_655
H4S2 C4S H4S3 109.6 3_655 3_655
H4S2 C4S H4S3 56.3 4_565 3_655
H4S3 C4S H4S3 83.7 2_665 3_655
C3S C4S H4S3 109.381(8) . 4_565
H4S1 C4S H4S3 28.3 . 4_565
H4S2 C4S H4S3 131.3 . 4_565
H4S3 C4S H4S3 83.7 . 4_565
H4S1 C4S H4S3 131.3 2_665 4_565
H4S1 C4S H4S3 56.3 3_655 4_565
H4S1 C4S H4S3 109.6 4_565 4_565
H4S2 C4S H4S3 28.3 2_665 4_565
H4S2 C4S H4S3 56.3 3_655 4_565
H4S2 C4S H4S3 109.6 4_565 4_565
H4S3 C4S H4S3 83.7 2_665 4_565
H4S3 C4S H4S3 141.2 3_655 4_565
N3S C5S C6S 180.000(12) . .
C5S C6S H6S1 109.4 . .
C5S C6S H6S2 109.4 . .
H6S1 C6S H6S2 109.6 . .
C5S C6S H6S3 109.4 . .
H6S1 C6S H6S3 109.6 . .
H6S2 C6S H6S3 109.6 . .
C5S C6S H6S1 109.378(6) . 2_665
H6S1 C6S H6S1 141.2 . 2_665
H6S2 C6S H6S1 56.3 . 2_665
H6S3 C6S H6S1 56.3 . 2_665
C5S C6S H6S1 109.378(16) . 3_655
H6S1 C6S H6S1 83.7 . 3_655
H6S2 C6S H6S1 131.3 . 3_655
H6S3 C6S H6S1 28.3 . 3_655
H6S1 C6S H6S1 83.7 2_665 3_655
C5S C6S H6S1 109.378(9) . 4_565
H6S1 C6S H6S1 83.7 . 4_565
H6S2 C6S H6S1 28.3 . 4_565
H6S3 C6S H6S1 131.4 . 4_565
H6S1 C6S H6S1 83.7 2_665 4_565
H6S1 C6S H6S1 141.2 3_655 4_565
C5S C6S H6S2 109.379(12) . 2_665
H6S1 C6S H6S2 56.3 . 2_665
H6S2 C6S H6S2 141.2 . 2_665
H6S3 C6S H6S2 56.3 . 2_665
H6S1 C6S H6S2 109.6 2_665 2_665
H6S1 C6S H6S2 28.3 3_655 2_665
H6S1 C6S H6S2 131.3 4_565 2_665
C5S C6S H6S2 109.379(7) . 3_655
H6S1 C6S H6S2 28.3 . 3_655
H6S2 C6S H6S2 83.7 . 3_655
H6S3 C6S H6S2 131.4 . 3_655
H6S1 C6S H6S2 131.3 2_665 3_655
H6S1 C6S H6S2 109.6 3_655 3_655
H6S1 C6S H6S2 56.3 4_565 3_655
H6S2 C6S H6S2 83.7 2_665 3_655
C5S C6S H6S2 109.379(8) . 4_565
H6S1 C6S H6S2 131.3 . 4_565
H6S2 C6S H6S2 83.7 . 4_565
H6S3 C6S H6S2 28.3 . 4_565
H6S1 C6S H6S2 28.3 2_665 4_565
H6S1 C6S H6S2 56.3 3_655 4_565
H6S1 C6S H6S2 109.6 4_565 4_565
H6S2 C6S H6S2 83.7 2_665 4_565
H6S2 C6S H6S2 141.2 3_655 4_565
C5S C6S H6S3 109.381(9) . 2_665
H6S1 C6S H6S3 56.3 . 2_665
H6S2 C6S H6S3 56.3 . 2_665
H6S3 C6S H6S3 141.2 . 2_665
H6S1 C6S H6S3 109.6 2_665 2_665
H6S1 C6S H6S3 131.3 3_655 2_665
H6S1 C6S H6S3 28.3 4_565 2_665
H6S2 C6S H6S3 109.6 2_665 2_665
H6S2 C6S H6S3 28.3 3_655 2_665
H6S2 C6S H6S3 131.3 4_565 2_665
C5S C6S H6S3 109.381(6) . 3_655
H6S1 C6S H6S3 131.3 . 3_655
H6S2 C6S H6S3 28.3 . 3_655
H6S3 C6S H6S3 83.7 . 3_655
H6S1 C6S H6S3 28.3 2_665 3_655
H6S1 C6S H6S3 109.6 3_655 3_655
H6S1 C6S H6S3 56.3 4_565 3_655
H6S2 C6S H6S3 131.3 2_665 3_655
H6S2 C6S H6S3 109.6 3_655 3_655
H6S2 C6S H6S3 56.3 4_565 3_655
H6S3 C6S H6S3 83.7 2_665 3_655
C5S C6S H6S3 109.381(6) . 4_565
H6S1 C6S H6S3 28.3 . 4_565
H6S2 C6S H6S3 131.3 . 4_565
H6S3 C6S H6S3 83.7 . 4_565
H6S1 C6S H6S3 131.3 2_665 4_565
H6S1 C6S H6S3 56.3 3_655 4_565
H6S1 C6S H6S3 109.6 4_565 4_565
H6S2 C6S H6S3 28.3 2_665 4_565
H6S2 C6S H6S3 56.3 3_655 4_565
H6S2 C6S H6S3 109.6 4_565 4_565
H6S3 C6S H6S3 83.7 2_665 4_565
H6S3 C6S H6S3 141.2 3_655 4_565
C7S N4S Zn1 178(3) . .
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 174(4) . .
N5S C9S C10S 167(4) . .
C9S C10S H10A 112.5 . .
C9S C10S H10B 121.9 . .
H10A C10S H10B 109.5 . .
C9S C10S H10C 92.4 . .
H10A C10S H10C 109.6 . .
H10B C10S H10C 109.3 . .
N5A C9A C10A 153(6) . .
C9A C10A H10D 101.1 . .
C9A C10A H10E 131.6 . .
H10D C10A H10E 109.5 . .
C9A C10A H10F 94.0 . .
H10D C10A H10F 109.6 . .
H10E C10A H10F 109.2 . .
N5B C9B C10B 167(5) . .
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 167(6) . .
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 151(5) . .
C11A C12A H12D 82.6 . .
C11A C12A H12E 86.6 . .
H12D C12A H12E 109.5 . .
C11A C12A H12F 153.8 . .
H12D C12A H12F 109.6 . .
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 164(5) . .
N9S C17S C18S 168(10) . .
C17S C18S H18A 95.1 . .
C17S C18S H18B 102.9 . .
H18A C18S H18B 109.3 . .
C17S C18S H18C 129.0 . .
H18A C18S H18C 109.7 . .
H18B C18S H18C 109.3 . .
C17A C18A H18D 109.5 . .
C17A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C17A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
N9A C17A C18A 154(5) . .
N10S C19S C20S 167(10) . .
C19S C20S H20A 109.5 . .
C19S C20S H20B 109.5 . .
H20A C20S H20B 109.5 . .
C19S C20S H20C 109.5 . .
H20A C20S H20C 109.5 . .
H20B C20S H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.059(10) 4_565
Ni1 N9 2.062(9) .
Ni1 N5 2.084(7) .
Ni1 N4 2.084(9) 4_565
Ni1 N6 2.094(9) .
Ni1 N10 2.101(9) .
Ni2 N11 2.078(8) .
Ni2 N8 2.091(7) 3_655
Ni2 N1 2.092(7) .
Ni2 N7 2.093(8) 3_655
Ni2 N2 2.102(7) .
Ni2 N12 2.107(6) .
Zn1 N13 2.029(6) .
Zn1 N14 2.041(7) .
Zn1 N16 2.054(6) .
Zn1 N15 2.065(6) .
Zn1 O1W 2.311(9) .
Zn1 N4S 2.51(2) .
Zn2 N18 2.047(5) .
Zn2 N18 2.048(5) 2_665
Zn2 N18 2.048(5) 3_655
Zn2 N18 2.048(5) 4_565
Zn3 N17 2.048(8) .
Zn3 N17 2.049(8) 3_655
Zn3 N17 2.049(8) 4_565
Zn3 N17 2.049(8) 2_665
Zn3 N2S 2.35(3) .
N1 C1 1.334(11) .
N1 C5 1.361(12) .
N2 C6 1.266(10) .
N2 C7 1.438(9) .
N3 C13 1.312(14) .
N3 C17 1.341(15) .
N4 C18 1.284(12) .
N4 C19 1.437(12) .
N5 C25 1.342(4) .
N5 C29 1.346(4) .
N6 C30 1.234(13) .
N6 C31 1.458(11) .
N7 C37 1.335(13) .
N7 C41 1.344(13) .
N8 C42 1.283(10) .
N8 C43 1.436(10) .
N9 C53 1.330(14) .
N9 C49 1.366(15) .
N10 C54 1.252(12) .
N10 C55 1.422(12) .
N11 C65 1.320(12) .
N11 C61 1.328(11) .
N12 C66 1.245(10) .
N12 C67 1.460(9) .
N13 C77 1.376(10) .
N13 C74 1.388(10) .
N14 C79 1.371(11) .
N14 C82 1.394(10) .
N15 C84 1.360(9) .
N15 C87 1.366(10) .
N16 C89 1.358(9) .
N16 C92 1.370(9) .
N17 C97 1.369(12) .
N17 C94 1.387(12) .
N18 C102 1.376(8) .
N18 C99 1.379(8) .
C1 C2 1.412(15) .
C1 H1 0.9500 .
C2 C3 1.377(16) .
C2 H2 0.9500 .
C3 C4 1.359(15) .
C3 H3 0.9500 .
C4 C5 1.386(13) .
C4 H4 0.9500 .
C5 C6 1.446(12) .
C6 H6 0.9500 .
C7 C12 1.359(10) .
C7 C8 1.377(10) .
C8 C9 1.386(11) .
C8 H8 0.9500 .
C9 C10 1.398(11) .
C9 H9 0.9500 .
C10 C11 1.396(10) .
C10 C73 1.508(11) .
C11 C12 1.379(10) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.314(19) .
C13 H13 0.9500 .
C14 C15 1.39(2) .
C14 H14 0.9500 .
C15 C16 1.43(2) .
C15 H15 0.9500 .
C16 C17 1.388(17) .
C16 H16 0.9500 .
C17 C18 1.471(16) .
C18 H18 0.9500 .
C19 C20 1.373(13) .
C19 C24 1.409(13) .
C20 C21 1.378(12) .
C20 H20 0.9500 .
C21 C22 1.408(12) .
C21 H21 0.9500 .
C22 C23 1.371(12) .
C22 C78 1.463(12) .
C23 C24 1.377(12) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.382(4) .
C25 H25 0.9500 .
C26 C27 1.371(4) .
C26 H26 0.9500 .
C27 C28 1.383(4) .
C27 H27 0.9500 .
C28 C29 1.388(4) .
C28 H28 0.9500 .
C29 C30 1.476(12) .
C30 H30 0.9500 .
C31 C36 1.365(12) .
C31 C32 1.367(12) .
C32 C33 1.377(12) .
C32 H32 0.9500 .
C33 C34 1.377(11) .
C33 H33 0.9500 .
C34 C35 1.404(11) .
C34 C83 1.517(11) .
C35 C36 1.394(11) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.364(18) .
C37 H37 0.9500 .
C38 C39 1.284(19) .
C38 H38 0.9500 .
C39 C40 1.378(19) .
C39 H39 0.9500 .
C40 C41 1.290(14) .
C40 H40 0.9500 .
C41 C42 1.493(14) .
C42 H42 0.9500 .
C43 C48 1.380(11) .
C43 C44 1.388(10) .
C44 C45 1.372(10) .
C44 H44 0.9500 .
C45 C46 1.388(10) .
C45 H45 0.9500 .
C46 C47 1.398(10) .
C46 C88 1.507(11) .
C47 C48 1.366(11) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.376(18) .
C49 H49 0.9500 .
C50 C51 1.356(18) .
C50 H50 0.9500 .
C51 C52 1.325(17) .
C51 H51 0.9500 .
C52 C53 1.399(16) .
C52 H52 0.9500 .
C53 C54 1.469(15) .
C54 H54 0.9500 .
C55 C59 1.372(13) .
C55 C56 1.421(14) .
C56 C57 1.396(13) .
C56 H56 0.9500 .
C57 C58 1.403(13) .
C57 H57 0.9500 .
C58 C60 1.394(13) .
C58 C93 1.503(13) .
C59 C60 1.383(13) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.364(16) .
C61 H61 0.9500 .
C62 C63 1.360(18) .
C62 F3K 1.82(6) 3_655
C62 H62 0.9500 .
C63 C64 1.414(15) .
C63 H63 0.9500 .
C64 C65 1.388(14) .
C64 H64 0.9500 .
C65 C66 1.487(12) .
C66 H66 0.9500 .
C67 C72 1.364(10) .
C67 C68 1.369(10) .
C68 C69 1.394(9) .
C68 H68 0.9500 .
C69 C70 1.404(10) .
C69 H69 0.9500 .
C70 C71 1.377(10) .
C70 C98 1.508(9) .
C71 C72 1.387(10) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.375(11) .
C73 C92 1.413(10) .
C74 C75 1.420(12) .
C75 C76 1.339(12) .
C75 H75 0.9500 .
C76 C77 1.447(11) .
C76 H76 0.9500 .
C77 C78 1.418(12) .
C78 C79 1.406(12) .
C79 C80 1.411(12) .
C80 C81 1.342(12) .
C80 H80 0.9500 .
C81 C82 1.424(11) .
C81 H81 0.9500 .
C82 C83 1.402(11) .
C83 C84 1.385(11) .
C84 C85 1.430(11) .
C85 C86 1.338(11) .
C85 H85 0.9500 .
C86 C87 1.465(10) .
C86 H86 0.9500 .
C87 C88 1.391(11) .
C88 C89 1.420(10) .
C89 C90 1.445(11) .
C90 C91 1.356(10) .
C90 H90 0.9500 .
C91 C92 1.426(10) .
C91 H91 0.9500 .
C93 C94 1.390(14) .
C93 C97 1.409(13) 3_655
C94 C95 1.431(14) .
C95 C96 1.318(13) .
C95 H95 0.9500 .
C96 C97 1.456(14) .
C96 H96 0.9500 .
C98 C102 1.389(10) 3_655
C98 C99 1.397(9) .
C99 C100 1.434(9) .
C100 C101 1.331(10) .
C100 H100 0.9500 .
C101 C102 1.444(9) .
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 .
C225 C226 1.3900 .
C225 C230 1.3900 .
C225 H225 0.9500 .
C226 C227 1.3900 .
C226 H226 0.9500 .
C227 C228 1.3900 .
C227 H227 0.9500 .
C228 C229 1.3900 .
C228 H228 0.9500 .
C229 C230 1.3900 .
C229 H229 0.9500 .
C230 H230 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 1.31(4) .
C137 C139 1.41(5) .
C137 H137 0.9500 .
C138 C138 1.15(5) 2_655
C138 H138 0.9500 .
C139 C139 1.21(5) 2_655
C139 H139 0.9500 .
S1A O2A 1.35(2) .
S1A O1A 1.45(2) .
S1A O3A 1.47(2) .
S1A C1A 2.02(2) .
C1A F3A 1.283(18) .
C1A F1A 1.322(18) .
C1A F2A 1.338(18) .
S1H O2H 1.37(2) .
S1H O3H 1.44(2) .
S1H O1H 1.47(2) .
S1H C1H 2.14(2) .
C1H F2H 1.292(19) .
C1H F1H 1.297(19) .
C1H F3H 1.312(19) .
S1M O1M 1.37(2) .
S1M O3M 1.40(3) .
S1M O2M 1.45(3) .
S1M C1M 2.03(2) .
C1M F3M 1.314(19) .
C1M F1M 1.32(2) .
C1M F2M 1.323(19) .
S1B O2B 1.41(2) .
S1B O3B 1.45(2) .
S1B O1B 1.47(2) .
S1B C1B 1.99(2) .
F2B C1B 1.329(19) .
F1B C1B 1.341(19) .
C1B F3B 1.333(19) .
S1J O1J 1.37(2) .
S1J O3J 1.43(2) .
S1J O2J 1.46(2) .
S1J C1J 2.05(2) .
C1J F3J 1.305(19) .
C1J F1J 1.308(19) .
C1J F2J 1.313(19) .
S1P O2P 1.36(3) .
S1P O1P 1.45(3) .
S1P O3P 1.46(3) .
S1P C1P 2.06(3) .
C1P F3P 1.31(2) .
C1P F1P 1.32(2) .
C1P F2P 1.32(2) .
S1D O2D 1.42(2) .
S1D O1D 1.42(2) .
S1D O3D 1.44(2) .
S1D C1D 2.09(2) .
C1D F2D 1.283(19) .
C1D F1D 1.314(19) .
C1D F3D 1.333(19) .
S1E O3E 1.38(2) .
S1E O1E 1.43(2) .
S1E O2E 1.46(3) .
S1E C1E 2.07(2) .
C1E F3E 1.32(2) .
C1E F1E 1.33(2) .
C1E F2E 1.34(2) .
S1K O3K 1.34(3) .
S1K O1K 1.39(3) .
S1K O2K 1.51(3) .
S1K C1K 2.08(3) .
C1K F1K 1.31(2) .
C1K F3K 1.32(2) .
C1K F2K 1.33(2) .
S1L O3L 1.42(3) .
S1L O1L 1.43(3) .
S1L O2L 1.43(3) .
S1L C1L 2.06(3) .
C1L F2L 1.32(2) .
C1L F1L 1.32(2) .
C1L F3L 1.33(2) .
O3L N6S 1.52(8) 5_666
S1C O3C 1.36(2) .
S1C O2C 1.42(2) .
S1C O1C 1.46(2) .
S1C C1C 1.96(2) .
C1C F2C 1.294(18) .
C1C F1C 1.324(19) .
C1C F3C 1.354(19) .
S1F O3F 1.40(2) .
S1F O2F 1.40(2) .
S1F O1F 1.44(2) .
S1F C1F 2.05(2) .
F1F C1F 1.308(19) .
C1F F3F 1.312(19) .
C1F F2F 1.33(2) .
S1I O2I 1.40(3) .
S1I O3I 1.41(3) .
S1I O1I 1.45(3) .
S1I C1I 2.03(2) .
C1I F3I 1.31(2) .
C1I F2I 1.32(2) .
C1I F1I 1.32(2) .
O1W H1W 0.9120 .
O1W H2W 1.0211 .
N1S C1S 1.15(4) .
C1S C2S 1.38(5) .
C2S H2S1 0.9769 .
C2S H2S2 0.9769 .
C2S H2S3 0.9769 .
C2S H2S1 0.9768 2_665
C2S H2S1 0.9768 3_655
C2S H2S1 0.9768 4_565
C2S H2S2 0.9769 2_665
C2S H2S2 0.9769 3_655
C2S H2S2 0.9769 4_565
C2S H2S3 0.9768 2_665
C2S H2S3 0.9768 3_655
C2S H2S3 0.9768 4_565
N2S C3S 1.19(3) .
C3S C4S 1.45(4) .
C4S H4S1 0.9769 .
C4S H4S2 0.9769 .
C4S H4S3 0.9769 .
C4S H4S1 0.9770 2_665
C4S H4S1 0.9770 3_655
C4S H4S1 0.9770 4_565
C4S H4S2 0.9770 2_665
C4S H4S2 0.9770 3_655
C4S H4S2 0.9770 4_565
C4S H4S3 0.9770 2_665
C4S H4S3 0.9770 3_655
C4S H4S3 0.9770 4_565
N3S C5S 1.151(17) .
C5S C6S 1.469(17) .
C6S H6S1 0.9769 .
C6S H6S2 0.9768 .
C6S H6S3 0.9768 .
C6S H6S1 0.9769 2_665
C6S H6S1 0.9769 3_655
C6S H6S1 0.9769 4_565
C6S H6S2 0.9768 2_665
C6S H6S2 0.9768 3_655
C6S H6S2 0.9768 4_565
C6S H6S3 0.9767 2_665
C6S H6S3 0.9767 3_655
C6S H6S3 0.9767 4_565
N4S C7S 1.160(16) .
C8S C7S 1.452(17) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
N5S C9S 1.202(17) .
C9S C10S 1.464(17) .
C10S H10A 0.9773 .
C10S H10B 0.9726 .
C10S H10C 0.9761 .
N5A C9A 1.19(2) .
C9A C10A 1.48(2) .
C10A H10D 0.9776 .
C10A H10E 0.9754 .
C10A H10F 0.9732 .
C9B N5B 1.150(17) .
C9B C10B 1.475(17) .
C10B H10G 0.9800 .
C10B H10H 0.9800 .
C10B H10I 0.9800 .
C11S N6S 1.151(18) .
C11S C12S 1.468(18) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
N6A C11A 1.18(2) .
C11A C12A 1.48(2) .
C12A H12D 0.9768 .
C12A H12E 0.9774 .
C12A H12F 0.9760 .
N7S C13S 1.162(18) .
C14S C13S 1.467(18) .
C14S H14A 0.9800 .
C14S H14B 0.9800 .
C14S H14C 0.9800 .
C17S N9S 1.155(19) .
C17S C18S 1.464(19) .
C18S H18A 0.9764 .
C18S H18B 0.9748 .
C18S H18C 0.9753 .
C18A C17A 1.478(19) .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C17A N9A 1.178(18) .
N10S C19S 1.162(19) .
C19S C20S 1.46(2) .
C20S H20A 0.9800 .
C20S H20B 0.9800 .
C20S H20C 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 1.5(16) . .
Ni2 N1 C1 C2 -173.6(9) . .
N1 C1 C2 C3 -2.3(19) . .
C1 C2 C3 C4 1(2) . .
C2 C3 C4 C5 1(2) . .
C1 N1 C5 C4 0.6(16) . .
Ni2 N1 C5 C4 176.6(9) . .
C1 N1 C5 C6 179.1(9) . .
Ni2 N1 C5 C6 -5.0(11) . .
C3 C4 C5 N1 -2.0(18) . .
C3 C4 C5 C6 179.6(11) . .
C7 N2 C6 C5 176.5(8) . .
Ni2 N2 C6 C5 3.7(11) . .
N1 C5 C6 N2 0.9(14) . .
C4 C5 C6 N2 179.4(10) . .
C6 N2 C7 C12 -68.2(10) . .
Ni2 N2 C7 C12 103.3(8) . .
C6 N2 C7 C8 113.8(9) . .
Ni2 N2 C7 C8 -74.7(9) . .
C12 C7 C8 C9 4.3(12) . .
N2 C7 C8 C9 -177.7(7) . .
C7 C8 C9 C10 -2.7(12) . .
C8 C9 C10 C11 -0.3(12) . .
C8 C9 C10 C73 178.7(7) . .
C9 C10 C11 C12 1.8(11) . .
C73 C10 C11 C12 -177.2(7) . .
C8 C7 C12 C11 -2.8(12) . .
N2 C7 C12 C11 179.2(7) . .
C10 C11 C12 C7 -0.3(12) . .
C17 N3 C13 C14 -6(2) . .
Ni1 N3 C13 C14 178.4(14) 3_655 .
N3 C13 C14 C15 7(3) . .
C13 C14 C15 C16 -4(3) . .
C14 C15 C16 C17 0(3) . .
C13 N3 C17 C16 3(2) . .
Ni1 N3 C17 C16 178.7(12) 3_655 .
C13 N3 C17 C18 -179.8(12) . .
Ni1 N3 C17 C18 -3.9(15) 3_655 .
C15 C16 C17 N3 0(2) . .
C15 C16 C17 C18 -177.4(14) . .
C19 N4 C18 C17 179.3(10) . .
Ni1 N4 C18 C17 2.9(13) 3_655 .
N3 C17 C18 N4 0.7(18) . .
C16 C17 C18 N4 178.2(13) . .
C18 N4 C19 C20 -76.4(12) . .
Ni1 N4 C19 C20 99.5(11) 3_655 .
C18 N4 C19 C24 108.9(12) . .
Ni1 N4 C19 C24 -75.2(11) 3_655 .
C24 C19 C20 C21 -2.1(14) . .
N4 C19 C20 C21 -176.9(9) . .
C19 C20 C21 C22 -0.4(14) . .
C20 C21 C22 C23 1.6(13) . .
C20 C21 C22 C78 -177.8(9) . .
C21 C22 C23 C24 -0.3(14) . .
C78 C22 C23 C24 179.2(9) . .
C22 C23 C24 C19 -2.2(15) . .
C20 C19 C24 C23 3.4(14) . .
N4 C19 C24 C23 178.1(9) . .
C29 N5 C25 C26 0(2) . .
Ni1 N5 C25 C26 -174.2(12) . .
N5 C25 C26 C27 2(3) . .
C25 C26 C27 C28 -4(3) . .
C26 C27 C28 C29 3(3) . .
C25 N5 C29 C28 -1.6(19) . .
Ni1 N5 C29 C28 173.8(11) . .
C25 N5 C29 C30 -176.8(10) . .
Ni1 N5 C29 C30 -1.4(14) . .
C27 C28 C29 N5 0(2) . .
C27 C28 C29 C30 174.7(13) . .
C31 N6 C30 C29 179.9(9) . .
Ni1 N6 C30 C29 3.1(14) . .
N5 C29 C30 N6 -1.2(17) . .
C28 C29 C30 N6 -176.3(13) . .
C30 N6 C31 C36 -76.7(13) . .
Ni1 N6 C31 C36 99.5(10) . .
C30 N6 C31 C32 105.3(12) . .
Ni1 N6 C31 C32 -78.5(12) . .
C36 C31 C32 C33 -1.5(16) . .
N6 C31 C32 C33 176.4(10) . .
C31 C32 C33 C34 0.1(16) . .
C32 C33 C34 C35 1.4(14) . .
C32 C33 C34 C83 176.4(9) . .
C33 C34 C35 C36 -1.6(14) . .
C83 C34 C35 C36 -176.6(9) . .
C32 C31 C36 C35 1.3(15) . .
N6 C31 C36 C35 -176.7(9) . .
C34 C35 C36 C31 0.2(14) . .
C41 N7 C37 C38 -0.9(18) . .
Ni2 N7 C37 C38 -179.3(11) 4_565 .
N7 C37 C38 C39 -1(3) . .
C37 C38 C39 C40 1(3) . .
C38 C39 C40 C41 3(3) . .
C39 C40 C41 N7 -5(2) . .
C39 C40 C41 C42 -177.5(15) . .
C37 N7 C41 C40 3.9(17) . .
Ni2 N7 C41 C40 -177.5(11) 4_565 .
C37 N7 C41 C42 177.3(9) . .
Ni2 N7 C41 C42 -4.1(11) 4_565 .
C43 N8 C42 C41 179.7(7) . .
Ni2 N8 C42 C41 3.8(10) 4_565 .
C40 C41 C42 N8 173.2(12) . .
N7 C41 C42 N8 0.3(13) . .
C42 N8 C43 C48 105.1(9) . .
Ni2 N8 C43 C48 -79.6(8) 4_565 .
C42 N8 C43 C44 -76.1(10) . .
Ni2 N8 C43 C44 99.2(8) 4_565 .
C48 C43 C44 C45 1.0(11) . .
N8 C43 C44 C45 -177.8(7) . .
C43 C44 C45 C46 -0.6(11) . .
C44 C45 C46 C47 0.9(11) . .
C44 C45 C46 C88 -178.5(7) . .
C45 C46 C47 C48 -1.7(11) . .
C88 C46 C47 C48 177.7(7) . .
C46 C47 C48 C43 2.1(12) . .
C44 C43 C48 C47 -1.8(12) . .
N8 C43 C48 C47 177.0(7) . .
C53 N9 C49 C50 -2(2) . .
Ni1 N9 C49 C50 -174.7(11) . .
N9 C49 C50 C51 4(3) . .
C49 C50 C51 C52 -1(3) . .
C50 C51 C52 C53 -3(3) . .
C49 N9 C53 C52 -2.1(18) . .
Ni1 N9 C53 C52 171.4(10) . .
C49 N9 C53 C54 -179.8(11) . .
Ni1 N9 C53 C54 -6.3(13) . .
C51 C52 C53 N9 5(2) . .
C51 C52 C53 C54 -177.6(13) . .
C55 N10 C54 C53 175.3(9) . .
Ni1 N10 C54 C53 3.4(12) . .
N9 C53 C54 N10 1.9(16) . .
C52 C53 C54 N10 -175.7(11) . .
C54 N10 C55 C59 -69.9(13) . .
Ni1 N10 C55 C59 100.6(11) . .
C54 N10 C55 C56 114.4(12) . .
Ni1 N10 C55 C56 -75.2(12) . .
C59 C55 C56 C57 2.6(16) . .
N10 C55 C56 C57 178.4(10) . .
C55 C56 C57 C58 -2.4(16) . .
C56 C57 C58 C60 1.5(16) . .
C56 C57 C58 C93 179.8(10) . .
C56 C55 C59 C60 -2.0(16) . .
N10 C55 C59 C60 -177.8(10) . .
C55 C59 C60 C58 1.2(16) . .
C57 C58 C60 C59 -1.0(16) . .
C93 C58 C60 C59 -179.2(10) . .
C65 N11 C61 C62 -2.8(19) . .
Ni2 N11 C61 C62 179.4(11) . .
N11 C61 C62 C63 4(2) . .
N11 C61 C62 F3K -133(2) . 3_655
C61 C62 C63 C64 -3(3) . .
F3K C62 C63 C64 118(3) 3_655 .
C62 C63 C64 C65 1(2) . .
C61 N11 C65 C64 0.6(18) . .
Ni2 N11 C65 C64 178.8(10) . .
C61 N11 C65 C66 -179.5(10) . .
Ni2 N11 C65 C66 -1.3(12) . .
C63 C64 C65 N11 0(2) . .
C63 C64 C65 C66 -179.5(12) . .
C67 N12 C66 C65 178.4(8) . .
Ni2 N12 C66 C65 -0.4(11) . .
N11 C65 C66 N12 1.2(14) . .
C64 C65 C66 N12 -178.9(11) . .
C66 N12 C67 C72 104.8(9) . .
Ni2 N12 C67 C72 -76.6(9) . .
C66 N12 C67 C68 -77.7(10) . .
Ni2 N12 C67 C68 100.9(7) . .
C72 C67 C68 C69 -0.5(11) . .
N12 C67 C68 C69 -178.1(6) . .
C67 C68 C69 C70 0.0(11) . .
C68 C69 C70 C71 -0.2(11) . .
C68 C69 C70 C98 -177.7(7) . .
C69 C70 C71 C72 0.8(11) . .
C98 C70 C71 C72 178.3(7) . .
C68 C67 C72 C71 1.2(12) . .
N12 C67 C72 C71 178.7(7) . .
C70 C71 C72 C67 -1.4(12) . .
C11 C10 C73 C74 63.4(10) . .
C9 C10 C73 C74 -115.6(9) . .
C11 C10 C73 C92 -116.9(8) . .
C9 C10 C73 C92 64.1(9) . .
C92 C73 C74 N13 -2.3(13) . .
C10 C73 C74 N13 177.3(7) . .
C92 C73 C74 C75 -177.5(8) . .
C10 C73 C74 C75 2.1(12) . .
C77 N13 C74 C73 -176.3(8) . .
Zn1 N13 C74 C73 -4.6(11) . .
C77 N13 C74 C75 -0.4(9) . .
Zn1 N13 C74 C75 171.3(6) . .
C73 C74 C75 C76 176.3(8) . .
N13 C74 C75 C76 0.4(11) . .
C74 C75 C76 C77 -0.3(11) . .
C74 N13 C77 C78 -179.4(8) . .
Zn1 N13 C77 C78 8.7(12) . .
C74 N13 C77 C76 0.2(9) . .
Zn1 N13 C77 C76 -171.7(6) . .
C75 C76 C77 N13 0.1(10) . .
C75 C76 C77 C78 179.7(9) . .
N13 C77 C78 C79 0.2(14) . .
C76 C77 C78 C79 -179.4(9) . .
N13 C77 C78 C22 -177.4(8) . .
C76 C77 C78 C22 3.0(13) . .
C23 C22 C78 C79 -112.2(10) . .
C21 C22 C78 C79 67.3(11) . .
C23 C22 C78 C77 65.6(12) . .
C21 C22 C78 C77 -115.0(10) . .
C82 N14 C79 C78 -176.0(8) . .
Zn1 N14 C79 C78 -4.1(12) . .
C82 N14 C79 C80 1.0(9) . .
Zn1 N14 C79 C80 173.0(6) . .
C77 C78 C79 N14 -2.7(14) . .
C22 C78 C79 N14 174.9(8) . .
C77 C78 C79 C80 -179.3(9) . .
C22 C78 C79 C80 -1.7(13) . .
N14 C79 C80 C81 -0.7(10) . .
C78 C79 C80 C81 176.3(9) . .
C79 C80 C81 C82 0.1(10) . .
C79 N14 C82 C83 178.5(8) . .
Zn1 N14 C82 C83 6.4(11) . .
C79 N14 C82 C81 -0.9(9) . .
Zn1 N14 C82 C81 -173.0(5) . .
C80 C81 C82 N14 0.5(10) . .
C80 C81 C82 C83 -178.9(8) . .
N14 C82 C83 C84 0.2(13) . .
C81 C82 C83 C84 179.6(8) . .
N14 C82 C83 C34 -178.3(7) . .
C81 C82 C83 C34 1.0(12) . .
C33 C34 C83 C84 -105.8(10) . .
C35 C34 C83 C84 69.1(11) . .
C33 C34 C83 C82 72.9(11) . .
C35 C34 C83 C82 -112.2(9) . .
C87 N15 C84 C83 -178.0(7) . .
Zn1 N15 C84 C83 -3.3(11) . .
C87 N15 C84 C85 -0.2(8) . .
Zn1 N15 C84 C85 174.5(5) . .
C82 C83 C84 N15 -1.9(13) . .
C34 C83 C84 N15 176.6(7) . .
C82 C83 C84 C85 -179.4(8) . .
C34 C83 C84 C85 -0.9(12) . .
N15 C84 C85 C86 0.2(9) . .
C83 C84 C85 C86 178.1(8) . .
C84 C85 C86 C87 -0.1(9) . .
C84 N15 C87 C88 -178.1(7) . .
Zn1 N15 C87 C88 7.1(11) . .
C84 N15 C87 C86 0.1(8) . .
Zn1 N15 C87 C86 -174.6(5) . .
C85 C86 C87 N15 0.0(9) . .
C85 C86 C87 C88 178.3(7) . .
N15 C87 C88 C89 0.4(12) . .
C86 C87 C88 C89 -177.6(7) . .
N15 C87 C88 C46 -179.4(7) . .
C86 C87 C88 C46 2.6(11) . .
C45 C46 C88 C87 -115.0(8) . .
C47 C46 C88 C87 65.6(9) . .
C45 C46 C88 C89 65.2(9) . .
C47 C46 C88 C89 -114.2(8) . .
C92 N16 C89 C88 -176.9(6) . .
Zn1 N16 C89 C88 2.1(10) . .
C92 N16 C89 C90 -0.3(7) . .
Zn1 N16 C89 C90 178.7(4) . .
C87 C88 C89 N16 -5.3(11) . .
C46 C88 C89 N16 174.5(6) . .
C87 C88 C89 C90 178.5(7) . .
C46 C88 C89 C90 -1.7(10) . .
N16 C89 C90 C91 0.8(7) . .
C88 C89 C90 C91 177.5(6) . .
C89 C90 C91 C92 -1.0(7) . .
C89 N16 C92 C73 -179.5(6) . .
Zn1 N16 C92 C73 1.5(10) . .
C89 N16 C92 C91 -0.4(7) . .
Zn1 N16 C92 C91 -179.4(4) . .
C74 C73 C92 N16 3.9(12) . .
C10 C73 C92 N16 -175.7(6) . .
C74 C73 C92 C91 -175.1(7) . .
C10 C73 C92 C91 5.2(10) . .
C90 C91 C92 N16 0.9(8) . .
C90 C91 C92 C73 -179.9(7) . .
C60 C58 C93 C94 -115.4(11) . .
C57 C58 C93 C94 66.4(14) . .
C60 C58 C93 C97 65.6(13) . 3_655
C57 C58 C93 C97 -112.6(11) . 3_655
C97 N17 C94 C93 178.3(10) . .
Zn3 N17 C94 C93 -2.6(16) . .
C97 N17 C94 C95 -0.7(12) . .
Zn3 N17 C94 C95 178.4(7) . .
C97 C93 C94 N17 0.9(18) 3_655 .
C58 C93 C94 N17 -178.0(10) . .
C97 C93 C94 C95 179.7(10) 3_655 .
C58 C93 C94 C95 0.8(16) . .
N17 C94 C95 C96 0.4(13) . .
C93 C94 C95 C96 -178.6(11) . .
C94 C95 C96 C97 0.1(12) . .
C94 N17 C97 C93 -178.8(10) . 4_565
Zn3 N17 C97 C93 2.2(15) . 4_565
C94 N17 C97 C96 0.7(11) . .
Zn3 N17 C97 C96 -178.3(7) . .
C95 C96 C97 N17 -0.5(12) . .
C95 C96 C97 C93 179.0(10) . 4_565
C71 C70 C98 C102 64.0(10) . 3_655
C69 C70 C98 C102 -118.5(8) . 3_655
C71 C70 C98 C99 -112.7(8) . .
C69 C70 C98 C99 64.7(10) . .
C102 N18 C99 C98 -178.8(7) . .
Zn2 N18 C99 C98 0.3(11) . .
C102 N18 C99 C100 2.0(8) . .
Zn2 N18 C99 C100 -178.9(5) . .
C102 C98 C99 N18 1.8(13) 3_655 .
C70 C98 C99 N18 178.3(7) . .
C102 C98 C99 C100 -179.2(8) 3_655 .
C70 C98 C99 C100 -2.7(12) . .
N18 C99 C100 C101 -1.9(9) . .
C98 C99 C100 C101 179.0(8) . .
C99 C100 C101 C102 0.9(9) . .
C99 N18 C102 C98 -179.6(8) . 4_565
Zn2 N18 C102 C98 1.3(12) . 4_565
C99 N18 C102 C101 -1.5(8) . .
Zn2 N18 C102 C101 179.4(5) . .
C100 C101 C102 N18 0.3(9) . .
C100 C101 C102 C98 178.5(8) . 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 . .
C230 C225 C226 C227 0.0 . .
C225 C226 C227 C228 0.0 . .
C226 C227 C228 C229 0.0 . .
C227 C228 C229 C230 0.0 . .
C228 C229 C230 C225 0.0 . .
C226 C225 C230 C229 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 7(5) . 2_655
C138 C137 C139 C139 0(5) . 2_655
F1K C1K F3K C62 51(11) . 4_565
F2K C1K F3K C62 167(10) . 4_565
S1K C1K F3K C62 -75(11) . 4_565
O1L S1L O3L N6S -177(9) . 5_666
O2L S1L O3L N6S 42(11) . 5_666
C1L S1L O3L N6S -67(10) . 5_666
C12S C11S N6S O3L 18(31) . 5_666
