#------------------------------------------------------------------------------
#$Date: 2022-06-01 01:59:18 +0300 (Wed, 01 Jun 2022) $
#$Revision: 275712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710389.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_7710389
loop_
_publ_author_name
'Clauss, Reike'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Phosphorus guiding palladium: [4+4] metallomacrocyclic PdII complex and
 self-assembly of heterometallic PdII/ZnII grid-type complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01176J
_journal_year                    2022
_chemical_formula_moiety
'5(C H2 Cl2), C124 H112 N28 P4 Pd2 Zn2, 8(C F3 O3 S), 5(C2 H3 N)'
_chemical_formula_sum            'C150 H142 Cl12 F24 N34 O24 P4 Pd2 S8 Zn2'
_chemical_formula_weight         4410.27
_chemical_name_systematic        '[Pd2Zn2(1)4](OTf)8'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2836(3)
_cell_length_b                   25.6217(3)
_cell_length_c                   39.2969(6)
_cell_measurement_reflns_used    78722
_cell_measurement_temperature    180
_cell_measurement_theta_max      70.99
_cell_measurement_theta_min      3.45
_cell_volume                     18273.8(5)
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
 2199 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            139978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.000
_diffrn_reflns_theta_min         3.450
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.513
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.0149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8928
_exptl_crystal_recrystallization_method
'Vapour diffusion of CH2Cl2 into CH3CN solution'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2579
_refine_ls_number_reflns         33201
_refine_ls_number_restraints     523
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1828P)²+29.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.2792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23389
_reflns_number_total             33201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01176j2.cif
_cod_data_source_block           Pd2Zn2
_cod_database_code               7710389
_shelx_shelxl_version_number     2018/3
_extra_info
;
To avoid confusion: apostrophe labeled atom are not symmetry related. They are just labeled in comparison
to NMR labels and for clarity. CIF labeling differs from presented labeling in figures.
;
_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_max   0.770
_shelx_estimated_absorpt_t_min   0.339
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C74-S6 = C75-S6A
 1.82 with sigma of 0.02
 C76-F13 = C76-F14 = C76-F15
 1.32 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C77-S4A
 1.82 with sigma of 0.02
 C79-F1A = C79-F2A = C79-F6A
 1.33 with sigma of 0.02
 C79-S1A
 1.82 with sigma of 0.02
 C78-S1
 1.82 with sigma of 0.02
 C85-S8
 1.82 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.04
 C76-F13 \\sim C76-F14 \\sim C76-F15
 with sigma of 0.02
 S4-O10 \\sim S4-O14 \\sim S4-O15
 with sigma of 0.02
 C70-Cl7 \\sim C70-Cl8
 with sigma of 0.02
 C77-F13A \\sim C77-F14A \\sim C77-F15A
 with sigma of 0.02
 C77-O10A \\sim C77-O14A \\sim C77-O15A
 with sigma of 0.04
 S4A-F13A \\sim S4A-F14A \\sim S4A-F15A
 with sigma of 0.04
 F13A-F14A \\sim F14A-F15A \\sim F15A-F13A
 with sigma of 0.04
 S4A-O10A \\sim S4A-O14A \\sim S4A-O15A
 with sigma of 0.02
 O10A-O14A \\sim O14A-O15A \\sim O10A-O15A
 with sigma of 0.04
 F1A-F2A \\sim F2A-F6A \\sim F6A-F1A
 with sigma of 0.04
 S1A-O1A \\sim S1A-O2A \\sim S1A-O3A
 with sigma of 0.02
 O1A-O2A \\sim O2A-O3A \\sim O1A-O3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C73 \\sim F7A \\sim F8A \\sim F9A \\sim O4A \\sim O5A \\sim O6A \\sim S2A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C70 \\sim Cl7 \\sim Cl8: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C76 \\sim F13A \\sim F14A \\sim F15A \\sim O10A \\sim O14A \\sim O15A \\sim
S4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C71 \\sim F10 \\sim F11 \\sim F12 \\sim O11 \\sim O12 \\sim O13 \\sim S3:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C79 \\sim F1A \\sim F2A \\sim F6A \\sim O1A \\sim O2A \\sim O3A \\sim S1A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F6 \\sim F6A \\sim F21: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C85 \\sim F19 \\sim F20 \\sim F21 \\sim O20 \\sim O21 \\sim O22 \\sim S8:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C75) = Uanis(C74)
Uanis(C79) = Uanis(C78)
Uanis(C82) = Uanis(C85)
Uanis(F19) = Uanis(F21)
4. Rigid body (RIGU) restrains
 C76, F13, F14, F15, O10, O14, O15, S4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, Cl7, Cl8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, F13A, F14A, F15A, O10A, O14A, O15A, S4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F1A, F2, F2A, F6, F6A, F21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C79, F1A, F2A, F6A, O1A, O2A, O3A, S1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78, F1, F2, F6, O1, O2, O3, S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C79)=Sof(F1A)=Sof(F2A)=Sof(F6A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(S1A)=1-
 FVAR(1)
 Sof(C78)=Sof(F1)=Sof(F2)=Sof(F6)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(S1)=FVAR(1)
 Sof(C75)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(S6A)=1-
 FVAR(2)
 Sof(C74)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(S6)=FVAR(2)
 Sof(C77)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(O10A)=Sof(O14A)=Sof(O15A)=Sof(S4A)=
 1-FVAR(3)
 Sof(C76)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O10)=Sof(O14)=Sof(O15)=Sof(S4)=FVAR(3)
 Sof(C73)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(S2A)=1-
 FVAR(4)
 Sof(C72)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(S2)=FVAR(4)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(5)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C83(H83A,H83B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2'(H2'), C02D(H02D), C02N(H02N), C02P(H02P), C02R(H02R), C03E(H03E),
 C03F(H03F), C03G(H03G), C03Q(H03Q), C04B(H04B), C04E(H04E), C04M(H04M),
 C04N(H04N), C04U(H04U), C04Y(H04Y), C5(H5), C5'(H5'), C05F(H05F), C9(H9),
 C9'(H9'), C11(H11), C11'(H11'), C12(H12), C12'(H12'), C13(H13), C13'(H13'),
 C14(H14), C14'(H14'), C15(H15), C15'(H15'), C17(H17), C17'(H17'), C18(H18),
 C18'(H18'), C19(H19), C19'(H19'), C20(H20), C20'(H20'), C23(H23), C23'(H23'),
 C24(H24), C24'(H24'), C25(H25), C25'(H25'), C26(H26), C26'(H26'), C27(H27),
 C27'(H27'), C29(H29), C29'(H29'), C30(H30), C30'(H30'), C31(H31), C31'(H31'),
 C32(H32), C32'(H32'), C33(H33), C33'(H33'), C34(H34), C34'(H34'), C36(H36),
 C036(H036), C36'(H36'), C040(H040), C41(H41), C041(H041), C43(H43), C44(H44),
 C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C052(H052),
 C52(H52), C054(H054), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
6.c Idealised Me refined as rotating group:
 C04K(H04A,H04C,H04D), C7(H7A,H7B,H7C), C7'(H7'A,H7'B,H7'C), C8(H8A,H8B,H8C),
 C8'(H8'A,H8'B,H8'C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C045(H04F,H04G,H04H), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C),
 C81(H81A,H81B,H81C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 296 electrons were 
found in a volume of 996Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH2Cl2], 1[C2H3N] per Formula Unit 
which account for 256 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.5450(4) 0.5184(3) 0.22670(18) 0.0528(16) Uani 1 1 d . . . . .
H2 H 0.547013 0.531390 0.249448 0.063 Uiso 1 1 calc R U . . .
C2' C 0.7273(5) 0.4172(3) 0.2722(2) 0.0630(19) Uani 1 1 d . . . . .
H2' H 0.722033 0.406236 0.248892 0.076 Uiso 1 1 calc R U . . .
C02B C 0.4730(4) 0.4872(3) 0.29469(17) 0.0531(16) Uani 1 1 d . . . . .
C02C C 0.3348(4) 0.5162(3) 0.33543(17) 0.0522(15) Uani 1 1 d . . . . .
C02D C 0.4507(4) 0.3292(3) 0.52499(19) 0.0553(16) Uani 1 1 d . . . . .
H02D H 0.466947 0.362922 0.532491 0.066 Uiso 1 1 calc R U . . .
C02J C 0.4431(4) 0.2863(3) 0.54888(17) 0.0530(15) Uani 1 1 d . . . . .
C02N C 0.3026(5) 0.6216(3) 0.3475(2) 0.0649(19) Uani 1 1 d . . . . .
H02N H 0.289865 0.656942 0.351113 0.078 Uiso 1 1 calc R U . . .
C02P C 0.3392(4) 0.4602(3) 0.32771(18) 0.0546(16) Uani 1 1 d . . . . .
H02P H 0.335496 0.448020 0.304742 0.066 Uiso 1 1 calc R U . . .
C02R C 0.2839(5) 0.5825(3) 0.36916(19) 0.0619(18) Uani 1 1 d . . . . .
H02R H 0.259720 0.591272 0.388443 0.074 Uiso 1 1 calc R U . . .
C03E C 0.3400(4) 0.6079(3) 0.32062(18) 0.0581(17) Uani 1 1 d . . . . .
H03E H 0.354387 0.634452 0.305924 0.070 Uiso 1 1 calc R U . . .
C03F C 0.4668(5) 0.4419(3) 0.2752(2) 0.0647(19) Uani 1 1 d . . . . .
H03F H 0.432047 0.440073 0.255230 0.078 Uiso 1 1 calc R U . . .
C03G C 0.4198(5) 0.2040(3) 0.5899(2) 0.066(2) Uani 1 1 d . . . . .
H03G H 0.411696 0.174659 0.603738 0.080 Uiso 1 1 calc R U . . .
C03O C 0.4753(4) 0.6018(3) 0.28182(19) 0.0534(15) Uani 1 1 d . . . . .
C03Q C 0.5220(5) 0.4895(3) 0.3246(2) 0.0623(18) Uani 1 1 d . . . . .
H03Q H 0.525978 0.520203 0.338195 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6050(5) 0.4921(3) 0.18235(19) 0.0564(17) Uani 1 1 d . . . . .
C4' C 0.7334(5) 0.4834(3) 0.31094(19) 0.0580(17) Uani 1 1 d . . . . .
C04B C 0.4531(5) 0.2940(3) 0.5839(2) 0.0631(19) Uani 1 1 d . . . . .
H04B H 0.467920 0.326897 0.593569 0.076 Uiso 1 1 calc R U . . .
C04E C 0.5116(5) 0.3991(3) 0.2849(2) 0.071(2) Uani 1 1 d . . . . .
H04E H 0.508080 0.368143 0.271498 0.085 Uiso 1 1 calc R U . . .
C04K C 0.4573(5) 0.4075(3) 0.47569(18) 0.0580(18) Uani 1 1 d . . . . .
H04A H 0.465644 0.425650 0.454526 0.087 Uiso 1 1 calc R U . . .
H04C H 0.503076 0.407307 0.491511 0.087 Uiso 1 1 calc R U . . .
H04D H 0.418800 0.425666 0.486392 0.087 Uiso 1 1 calc R U . . .
C04M C 0.5252(6) 0.6738(3) 0.2539(2) 0.076(2) Uani 1 1 d . . . . .
H04M H 0.530353 0.692675 0.233493 0.091 Uiso 1 1 calc R U . . .
C04N C 0.4402(5) 0.2508(3) 0.6048(2) 0.069(2) Uani 1 1 d . . . . .
H04N H 0.445853 0.254250 0.628994 0.082 Uiso 1 1 calc R U . . .
C04U C 0.5089(5) 0.6196(3) 0.3136(2) 0.0635(19) Uani 1 1 d . . . . .
H04U H 0.502790 0.601252 0.334064 0.076 Uiso 1 1 calc R U . . .
C04Y C 0.5614(5) 0.4025(3) 0.3144(2) 0.070(2) Uani 1 1 d . . . . .
H04Y H 0.593203 0.373902 0.320770 0.084 Uiso 1 1 calc R U . . .
C5 C 0.5382(4) 0.4796(3) 0.16361(18) 0.0563(17) Uani 1 1 d . . . . .
H5 H 0.536074 0.465452 0.141162 0.068 Uiso 1 1 calc R U . . .
C5' C 0.7491(5) 0.4482(3) 0.33763(18) 0.0596(18) Uani 1 1 d . . . . .
H5' H 0.759348 0.459110 0.360826 0.072 Uiso 1 1 calc R U . . .
C05F C 0.5577(6) 0.6921(4) 0.2847(3) 0.083(3) Uani 1 1 d . . . . .
H05F H 0.584723 0.723802 0.285746 0.099 Uiso 1 1 calc R U . . .
C6 C 0.4751(4) 0.4882(3) 0.17857(18) 0.0533(16) Uani 1 1 d . . . . .
C6' C 0.7487(4) 0.3957(3) 0.32813(19) 0.0570(17) Uani 1 1 d . . . . .
C7 C 0.6788(6) 0.4726(5) 0.1334(2) 0.094(3) Uani 1 1 d . . . . .
H7A H 0.710147 0.497983 0.123353 0.141 Uiso 1 1 calc R U . . .
H7B H 0.629775 0.472377 0.120184 0.141 Uiso 1 1 calc R U . . .
H7C H 0.700788 0.437783 0.132785 0.141 Uiso 1 1 calc R U . . .
C7' C 0.7301(7) 0.5594(3) 0.3509(2) 0.083(3) Uani 1 1 d . . . . .
H7'A H 0.685297 0.579513 0.353085 0.124 Uiso 1 1 calc R U . . .
H7'B H 0.772978 0.582581 0.354207 0.124 Uiso 1 1 calc R U . . .
H7'C H 0.735485 0.531806 0.368303 0.124 Uiso 1 1 calc R U . . .
C8 C 0.3993(5) 0.4420(3) 0.1320(2) 0.0624(18) Uani 1 1 d . . . . .
H8A H 0.353472 0.422042 0.131347 0.094 Uiso 1 1 calc R U . . .
H8B H 0.441149 0.417944 0.132881 0.094 Uiso 1 1 calc R U . . .
H8C H 0.397593 0.463655 0.111311 0.094 Uiso 1 1 calc R U . . .
C8' C 0.7559(6) 0.3024(3) 0.3440(2) 0.068(2) Uani 1 1 d . . . . .
H8'A H 0.719442 0.284864 0.356396 0.102 Uiso 1 1 calc R U . . .
H8'B H 0.804487 0.286697 0.350494 0.102 Uiso 1 1 calc R U . . .
H8'C H 0.741960 0.298308 0.319277 0.102 Uiso 1 1 calc R U . . .
C9 C 0.7985(5) 0.4920(4) 0.1846(2) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.807997 0.479571 0.162753 0.083 Uiso 1 1 calc R U . . .
C9' C 0.7201(5) 0.6170(3) 0.2900(2) 0.0609(18) Uani 1 1 d . . . . .
H9' H 0.720937 0.635372 0.311031 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8581(5) 0.5054(3) 0.2113(2) 0.0650(19) Uani 1 1 d . . . . .
C10' C 0.7185(5) 0.6436(3) 0.2567(2) 0.0617(18) Uani 1 1 d . . . . .
C11 C 0.9319(6) 0.4967(4) 0.2073(3) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.945254 0.482677 0.186549 0.102 Uiso 1 1 calc R U . . .
C11' C 0.7217(6) 0.6973(3) 0.2547(2) 0.074(2) Uani 1 1 d . . . . .
H11' H 0.724106 0.718089 0.274838 0.089 Uiso 1 1 calc R U . . .
C12 C 0.9849(5) 0.5089(4) 0.2339(3) 0.080(2) Uani 1 1 d . . . . .
H12 H 1.035449 0.502520 0.232098 0.096 Uiso 1 1 calc R U . . .
C12' C 0.7214(6) 0.7201(4) 0.2229(3) 0.082(3) Uani 1 1 d . . . . .
H12' H 0.724552 0.756930 0.220793 0.098 Uiso 1 1 calc R U . . .
C13 C 0.9632(6) 0.5308(4) 0.2638(3) 0.082(3) Uani 1 1 d . . . . .
H13 H 0.998665 0.540180 0.282493 0.098 Uiso 1 1 calc R U . . .
C13' C 0.7165(6) 0.6896(4) 0.1951(3) 0.082(3) Uani 1 1 d . . . . .
H13' H 0.715512 0.704985 0.173074 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8894(5) 0.5384(4) 0.2654(2) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.874972 0.553166 0.285744 0.088 Uiso 1 1 calc R U . . .
C14' C 0.7128(5) 0.6350(3) 0.1983(2) 0.069(2) Uani 1 1 d . . . . .
H14' H 0.709917 0.613936 0.178260 0.083 Uiso 1 1 calc R U . . .
C15 C 0.2869(5) 0.5003(3) 0.15343(18) 0.0594(18) Uani 1 1 d . . . . .
H15 H 0.288963 0.484340 0.131733 0.071 Uiso 1 1 calc R U . . .
C15' C 0.7818(4) 0.3407(3) 0.41032(19) 0.0544(16) Uani 1 1 d . . . . .
H15' H 0.772867 0.304677 0.405748 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2173(5) 0.5225(3) 0.15920(19) 0.0629(19) Uani 1 1 d . . . . .
C16' C 0.8041(4) 0.3590(3) 0.44569(19) 0.0530(15) Uani 1 1 d . . . . .
C17 C 0.1648(5) 0.5236(4) 0.1305(2) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.177862 0.510810 0.109362 0.089 Uiso 1 1 calc R U . . .
C17' C 0.8459(4) 0.4061(3) 0.4503(2) 0.0595(17) Uani 1 1 d . . . . .
H17' H 0.855229 0.425937 0.430818 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0939(6) 0.5427(4) 0.1316(2) 0.078(2) Uani 1 1 d . . . . .
H18 H 0.058391 0.541027 0.111913 0.094 Uiso 1 1 calc R U . . .
C18' C 0.8729(5) 0.4228(3) 0.4826(2) 0.0627(18) Uani 1 1 d . . . . .
H18' H 0.901420 0.453880 0.485202 0.075 Uiso 1 1 calc R U . . .
C19 C 0.0756(5) 0.5642(3) 0.1619(2) 0.069(2) Uani 1 1 d . . . . .
H19 H 0.027963 0.578552 0.162949 0.083 Uiso 1 1 calc R U . . .
C19' C 0.8590(5) 0.3954(3) 0.5110(2) 0.0619(18) Uani 1 1 d . . . . .
H19' H 0.878217 0.407290 0.533229 0.074 Uiso 1 1 calc R U . . .
C20 C 0.1265(5) 0.5645(3) 0.1900(2) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.113260 0.578505 0.210788 0.080 Uiso 1 1 calc R U . . .
C20' C 0.8168(4) 0.3499(3) 0.50737(19) 0.0544(16) Uani 1 1 d . . . . .
H20' H 0.808053 0.330794 0.527191 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1973(5) 0.5452(3) 0.18948(18) 0.0594(17) Uani 1 1 d . . . . .
C21' C 0.7872(4) 0.3321(3) 0.47515(18) 0.0494(14) Uani 1 1 d . . . . .
C022 C 0.3578(4) 0.5560(3) 0.31418(16) 0.0505(15) Uani 1 1 d . . . . .
C22 C 0.2502(5) 0.6176(3) 0.24207(18) 0.0571(17) Uani 1 1 d . . . . .
C22' C 0.6887(4) 0.2819(3) 0.51546(17) 0.0515(15) Uani 1 1 d . . . . .
C23 C 0.1959(5) 0.6395(3) 0.2589(2) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.158086 0.617979 0.265894 0.082 Uiso 1 1 calc R U . . .
C23' C 0.7076(5) 0.2406(3) 0.5385(2) 0.066(2) Uani 1 1 d . . . . .
H23' H 0.734505 0.211526 0.531531 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1960(6) 0.6923(4) 0.2658(2) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.158477 0.707010 0.277571 0.094 Uiso 1 1 calc R U . . .
C24' C 0.6874(6) 0.2422(4) 0.5707(2) 0.082(3) Uani 1 1 d . . . . .
H24' H 0.699760 0.213887 0.585874 0.098 Uiso 1 1 calc R U . . .
C25 C 0.2508(6) 0.7238(4) 0.2556(3) 0.084(3) Uani 1 1 d . . . . .
H25 H 0.251939 0.759900 0.261155 0.101 Uiso 1 1 calc R U . . .
C25' C 0.6498(6) 0.2837(4) 0.5815(2) 0.077(3) Uani 1 1 d . . . . .
H25' H 0.636240 0.284102 0.604110 0.093 Uiso 1 1 calc R U . . .
C26 C 0.3028(6) 0.7033(4) 0.2378(3) 0.080(3) Uani 1 1 d . . . . .
H26 H 0.339179 0.725329 0.230050 0.096 Uiso 1 1 calc R U . . .
C26' C 0.6314(5) 0.3255(4) 0.5594(2) 0.075(2) Uani 1 1 d . . . . .
H26' H 0.605765 0.354649 0.567080 0.091 Uiso 1 1 calc R U . . .
C27 C 0.3031(5) 0.6501(3) 0.2309(2) 0.0627(18) Uani 1 1 d . . . . .
H27 H 0.339842 0.635916 0.218477 0.075 Uiso 1 1 calc R U . . .
C27' C 0.6502(5) 0.3246(3) 0.5265(2) 0.0597(17) Uani 1 1 d . . . . .
H27' H 0.637009 0.352875 0.511403 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2076(4) 0.5066(3) 0.25785(18) 0.0554(16) Uani 1 1 d . . . . .
C28' C 0.6484(4) 0.3030(3) 0.44040(18) 0.0508(15) Uani 1 1 d . . . . .
C29 C 0.1927(6) 0.4565(3) 0.2454(2) 0.072(2) Uani 1 1 d . . . . .
H29 H 0.207740 0.446556 0.224017 0.087 Uiso 1 1 calc R U . . .
C29' C 0.6198(4) 0.2699(3) 0.41393(19) 0.0570(16) Uani 1 1 d . . . . .
H29' H 0.635388 0.234566 0.413846 0.068 Uiso 1 1 calc R U . . .
C30 C 0.1563(6) 0.4212(4) 0.2637(3) 0.083(3) Uani 1 1 d . . . . .
H30 H 0.146604 0.386806 0.255245 0.100 Uiso 1 1 calc R U . . .
C30' C 0.5690(4) 0.2883(3) 0.3878(2) 0.0596(17) Uani 1 1 d . . . . .
H30' H 0.549030 0.265641 0.369889 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1338(5) 0.4367(4) 0.2951(3) 0.077(2) Uani 1 1 d . . . . .
H31 H 0.107194 0.412971 0.307468 0.092 Uiso 1 1 calc R U . . .
C31' C 0.5474(5) 0.3400(3) 0.3880(2) 0.0643(19) Uani 1 1 d . . . . .
H31' H 0.512313 0.352513 0.370022 0.077 Uiso 1 1 calc R U . . .
C32 C 0.1497(5) 0.4857(4) 0.3081(2) 0.071(2) Uani 1 1 d . . . . .
H32 H 0.135755 0.495144 0.329767 0.085 Uiso 1 1 calc R U . . .
C32' C 0.5751(5) 0.3735(3) 0.4132(2) 0.0642(19) Uani 1 1 d . . . . .
H32' H 0.559452 0.408821 0.412671 0.077 Uiso 1 1 calc R U . . .
C33 C 0.1865(5) 0.5218(3) 0.2894(2) 0.0630(18) Uani 1 1 d . . . . .
H33 H 0.196931 0.555984 0.298028 0.076 Uiso 1 1 calc R U . . .
C33' C 0.6263(4) 0.3559(3) 0.43967(19) 0.0555(16) Uani 1 1 d . . . . .
H33' H 0.646304 0.379213 0.457167 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5646(4) 0.2039(2) 0.47376(16) 0.0464(14) Uani 1 1 d . . . . .
H34 H 0.576464 0.239177 0.479461 0.056 Uiso 1 1 calc R U . . .
C34' C 0.3687(4) 0.2664(3) 0.40142(18) 0.0539(16) Uani 1 1 d . . . . .
H34' H 0.360370 0.229922 0.399239 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4783(4) 0.1397(3) 0.46428(16) 0.0485(14) Uani 1 1 d . . . . .
C35' C 0.3627(4) 0.3462(3) 0.37658(18) 0.0525(15) Uani 1 1 d . . . . .
C36 C 0.5317(4) 0.1043(3) 0.45836(18) 0.0507(15) Uani 1 1 d . . . . .
H36 H 0.519938 0.068788 0.453313 0.061 Uiso 1 1 calc R U . . .
C036 C 0.4851(5) 0.6282(3) 0.2521(2) 0.0640(19) Uani 1 1 d . . . . .
H036 H 0.464255 0.614917 0.230487 0.077 Uiso 1 1 calc R U . . .
C36' C 0.3881(4) 0.3689(3) 0.40828(18) 0.0525(15) Uani 1 1 d . . . . .
H36' H 0.392943 0.405666 0.410840 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6025(4) 0.1222(3) 0.46004(17) 0.0495(14) Uani 1 1 d . . . . .
C37' C 0.4054(4) 0.3359(3) 0.43529(17) 0.0512(15) Uani 1 1 d . . . . .
C38 C 0.3778(5) 0.0724(3) 0.4588(3) 0.072(2) Uani 1 1 d . . . . .
H38A H 0.411949 0.051609 0.446911 0.108 Uiso 1 1 calc R U . . .
H38B H 0.329373 0.073113 0.444983 0.108 Uiso 1 1 calc R U . . .
H38C H 0.373126 0.056691 0.481141 0.108 Uiso 1 1 calc R U . . .
C39 C 0.6494(14) 0.0315(11) 0.4504(19) 0.091(13) Uani 0.58(10) 1 d . . P A 1
H39A H 0.597114 0.023443 0.444006 0.136 Uiso 0.58(10) 1 calc R U P A 1
H39B H 0.667163 0.013680 0.471848 0.136 Uiso 0.58(10) 1 calc R U P A 1
H39C H 0.677712 0.019725 0.432203 0.136 Uiso 0.58(10) 1 calc R U P A 1
C040 C 0.2999(5) 0.5310(3) 0.3632(2) 0.0622(18) Uani 1 1 d . . . . .
H040 H 0.286547 0.505037 0.378590 0.075 Uiso 1 1 calc R U . . .
C40 C 0.641(2) 0.045(2) 0.431(2) 0.097(13) Uani 0.42(10) 1 d . . P A 2
H40A H 0.588348 0.045625 0.422537 0.145 Uiso 0.42(10) 1 calc R U P A 2
H40B H 0.651490 0.011781 0.444008 0.145 Uiso 0.42(10) 1 calc R U P A 2
H40C H 0.670537 0.046578 0.412425 0.145 Uiso 0.42(10) 1 calc R U P A 2
C41 C 0.2912(5) 0.1569(3) 0.4726(2) 0.0620(18) Uani 1 1 d . . . . .
H41 H 0.271138 0.122647 0.472040 0.074 Uiso 1 1 calc R U . . .
C041 C 0.4110(5) 0.1999(3) 0.5548(2) 0.0629(19) Uani 1 1 d . . . . .
H041 H 0.396453 0.167164 0.544839 0.075 Uiso 1 1 calc R U . . .
C42 C 0.2461(4) 0.2034(3) 0.4771(2) 0.0591(17) Uani 1 1 d . . . . .
C43 C 0.1717(6) 0.1994(4) 0.4775(3) 0.092(3) Uani 1 1 d . . . . .
H43 H 0.148122 0.166355 0.476435 0.110 Uiso 1 1 calc R U . . .
C44 C 0.1327(6) 0.2437(4) 0.4793(4) 0.102(4) Uani 1 1 d . . . . .
H44 H 0.080946 0.242282 0.479813 0.123 Uiso 1 1 calc R U . . .
C45 C 0.1689(6) 0.2917(4) 0.4805(4) 0.098(4) Uani 1 1 d . . . . .
H45 H 0.141969 0.323364 0.480745 0.117 Uiso 1 1 calc R U . . .
C045 C 0.3284(6) 0.3531(3) 0.3132(2) 0.073(2) Uani 1 1 d . . . . .
H04F H 0.334244 0.315153 0.314567 0.109 Uiso 1 1 calc R U . . .
H04G H 0.361531 0.367404 0.297689 0.109 Uiso 1 1 calc R U . . .
H04H H 0.277350 0.361690 0.304485 0.109 Uiso 1 1 calc R U . . .
C46 C 0.2441(5) 0.2924(3) 0.4814(2) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.268868 0.325078 0.483355 0.082 Uiso 1 1 calc R U . . .
C47 C 0.7833(4) 0.0754(3) 0.45924(19) 0.0562(17) Uani 1 1 d . . . . .
H47 H 0.768105 0.039951 0.457250 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8616(4) 0.0840(3) 0.46236(18) 0.0535(16) Uani 1 1 d . . . . .
C49 C 0.9038(5) 0.0388(3) 0.4639(2) 0.0608(18) Uani 1 1 d . . . . .
H49 H 0.879459 0.006046 0.463660 0.073 Uiso 1 1 calc R U . . .
C50 C 0.9792(5) 0.0395(3) 0.4658(2) 0.0639(19) Uani 1 1 d . . . . .
H50 H 1.006110 0.007742 0.466186 0.077 Uiso 1 1 calc R U . . .
C51 C 1.0152(5) 0.0866(3) 0.4671(3) 0.073(2) Uani 1 1 d . . . . .
H51 H 1.067481 0.087750 0.468690 0.088 Uiso 1 1 calc R U . . .
C052 C 0.5652(5) 0.4460(4) 0.3342(2) 0.070(2) Uani 1 1 d . . . . .
H052 H 0.597807 0.446745 0.354920 0.084 Uiso 1 1 calc R U . . .
C52 C 0.9751(4) 0.1324(3) 0.4660(2) 0.066(2) Uani 1 1 d . . . . .
H52 H 1.000477 0.164839 0.467094 0.079 Uiso 1 1 calc R U . . .
C53 C 0.8978(4) 0.1322(3) 0.46331(18) 0.0547(16) Uani 1 1 d . . . . .
C054 C 0.5513(5) 0.6643(4) 0.3145(3) 0.075(2) Uani 1 1 d . . . . .
H054 H 0.576131 0.676161 0.335765 0.090 Uiso 1 1 calc R U . . .
C54 C 0.9097(4) 0.2403(3) 0.4796(2) 0.0555(16) Uani 1 1 d . . . . .
C55 C 0.9228(5) 0.2299(3) 0.5145(2) 0.071(2) Uani 1 1 d . . . . .
H55 H 0.902388 0.199515 0.523533 0.085 Uiso 1 1 calc R U . . .
C56 C 0.9659(5) 0.2638(4) 0.5363(3) 0.079(2) Uani 1 1 d . . . . .
H56 H 0.974709 0.256908 0.560183 0.095 Uiso 1 1 calc R U . . .
C57 C 0.9958(5) 0.3081(4) 0.5225(3) 0.087(3) Uani 1 1 d . . . . .
H57 H 1.025326 0.331418 0.537080 0.104 Uiso 1 1 calc R U . . .
C58 C 0.9829(5) 0.3181(4) 0.4881(3) 0.079(3) Uani 1 1 d . . . . .
H58 H 1.003254 0.348570 0.479191 0.095 Uiso 1 1 calc R U . . .
C59 C 0.9408(4) 0.2849(3) 0.4661(2) 0.0617(18) Uani 1 1 d . . . . .
H59 H 0.932985 0.291964 0.442236 0.074 Uiso 1 1 calc R U . . .
C60 C 0.8550(4) 0.1998(3) 0.40855(18) 0.0543(16) Uani 1 1 d . . . . .
C61 C 0.9195(5) 0.2108(3) 0.3946(2) 0.0646(19) Uani 1 1 d . . . . .
H61 H 0.962466 0.221723 0.408907 0.078 Uiso 1 1 calc R U . . .
C62 C 0.9203(6) 0.2057(4) 0.3595(2) 0.076(2) Uani 1 1 d . . . . .
H62 H 0.964155 0.213895 0.349825 0.091 Uiso 1 1 calc R U . . .
C63 C 0.8597(6) 0.1892(3) 0.3383(2) 0.078(3) Uani 1 1 d . . . . .
H63 H 0.861723 0.186314 0.314375 0.093 Uiso 1 1 calc R U . . .
C64 C 0.7946(5) 0.1766(3) 0.3520(2) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.752936 0.164030 0.337567 0.080 Uiso 1 1 calc R U . . .
C65 C 0.7919(5) 0.1829(3) 0.38760(19) 0.0576(17) Uani 1 1 d . . . . .
H65 H 0.747730 0.175669 0.397219 0.069 Uiso 1 1 calc R U . . .
C66 C 0.9704(9) 0.3788(10) 0.3783(5) 0.138(7) Uani 1 1 d . . . . .
C67 C 0.9595(10) 0.4306(7) 0.3572(5) 0.143(6) Uani 1 1 d . . . . .
H67A H 0.923183 0.452647 0.366730 0.214 Uiso 1 1 calc R U . . .
H67B H 0.941953 0.422397 0.333227 0.214 Uiso 1 1 calc R U . . .
H67C H 1.006551 0.449273 0.358340 0.214 Uiso 1 1 calc R U . . .
C68 C -0.1049(12) 0.6777(10) 0.3357(6) 0.154(7) Uani 1 1 d . . . . .
C69 C -0.0752(11) 0.7217(10) 0.3621(6) 0.193(10) Uani 1 1 d . . . . .
H69A H -0.080262 0.755847 0.350842 0.289 Uiso 1 1 calc R U . . .
H69B H -0.023116 0.715203 0.370170 0.289 Uiso 1 1 calc R U . . .
H69C H -0.103682 0.721334 0.381696 0.289 Uiso 1 1 calc R U . . .
C70 C -0.0883(11) 0.6845(8) 0.2365(7) 0.188(9) Uani 1 1 d D U . . .
H70A H -0.109350 0.659828 0.252037 0.226 Uiso 1 1 calc R U . . .
H70B H -0.121093 0.686149 0.214529 0.226 Uiso 1 1 calc R U . . .
C71 C 0.1325(6) 0.3823(4) 0.0641(3) 0.089(3) Uani 1 1 d . U . . .
C72 C 0.5740(9) 0.1121(6) 0.5656(4) 0.076(4) Uani 0.642(14) 1 d . . P B 1
C73 C 0.6146(18) 0.0820(11) 0.5463(7) 0.074(7) Uani 0.358(14) 1 d . U P B 2
C74 C 0.4811(17) 0.131(7) 0.355(4) 0.084(16) Uani 0.425(10) 1 d D . P C 1
C75 C 0.4863(12) 0.140(5) 0.358(3) 0.084(16) Uani 0.575(10) 1 d D . P C 2
C76 C 0.2607(10) 0.3336(5) 0.1842(4) 0.111(4) Uani 0.723(11) 1 d D U P D 1
C77 C 0.3171(15) 0.3244(9) 0.1747(6) 0.124(10) Uani 0.277(11) 1 d D . P D 2
C78 C 0.8841(11) 0.6411(12) 0.1223(8) 0.124(4) Uani 0.593(9) 1 d D . P E 1
C79 C 0.8548(14) 0.6468(8) 0.1244(7) 0.124(4) Uani 0.407(9) 1 d D U P E 2
C80 C 0.7420(7) 0.7081(4) 0.3917(3) 0.091(3) Uani 1 1 d . . . . .
C81 C 0.7684(11) 0.7355(7) 0.4219(5) 0.160(7) Uani 1 1 d . . . . .
H81A H 0.820340 0.726738 0.428629 0.240 Uiso 1 1 calc R U . . .
H81B H 0.739522 0.725748 0.440355 0.240 Uiso 1 1 calc R U . . .
H81C H 0.763767 0.773139 0.417670 0.240 Uiso 1 1 calc R U . . .
C82 C 0.8266(9) 0.5754(5) 0.4473(3) 0.105(3) Uani 1 1 d . . . . .
C83 C 0.0771(9) 0.6160(7) 0.3722(4) 0.125(5) Uani 1 1 d . . . . .
H83A H 0.099188 0.581226 0.377542 0.150 Uiso 1 1 calc R U . . .
H83B H 0.025702 0.615291 0.377797 0.150 Uiso 1 1 calc R U . . .
C84 C 0.5967(5) 0.5261(4) 0.4362(2) 0.075(2) Uani 1 1 d . . . . .
C85 C 0.8338(9) 0.2889(4) 0.1552(3) 0.105(3) Uani 1 1 d D U . . .
C86 C 0.9034(12) 0.3334(7) 0.2632(5) 0.149(6) Uani 1 1 d . . . . .
H86A H 0.849624 0.331547 0.256268 0.179 Uiso 1 1 calc R U . . .
H86B H 0.927923 0.314398 0.245802 0.179 Uiso 1 1 calc R U . . .
C87 C 0.5803(13) 0.3220(7) 0.1738(5) 0.167(8) Uani 1 1 d . . . . .
H87A H 0.613983 0.339863 0.159662 0.200 Uiso 1 1 calc R U . . .
H87B H 0.529143 0.328141 0.163103 0.200 Uiso 1 1 calc R U . . .
C88 C 0.1520(10) 0.2986(7) 0.3761(5) 0.152(7) Uani 1 1 d . . . . .
H88A H 0.190766 0.272993 0.384264 0.182 Uiso 1 1 calc R U . . .
H88B H 0.107015 0.289522 0.386567 0.182 Uiso 1 1 calc R U . . .
C89 C 0.1082(7) 0.4825(5) 0.4250(3) 0.097(3) Uani 1 1 d . . . . .
C90 C 0.0750(7) 0.4503(5) 0.4507(3) 0.100(3) Uani 1 1 d . . . . .
H90A H 0.054508 0.473336 0.467074 0.150 Uiso 1 1 calc R U . . .
H90B H 0.112927 0.427972 0.462903 0.150 Uiso 1 1 calc R U . . .
H90C H 0.035605 0.428576 0.438982 0.150 Uiso 1 1 calc R U . . .
C91 C 0.2987(7) 0.5224(4) 0.4633(3) 0.094(3) Uani 1 1 d . . . . .
H91A H 0.258386 0.540156 0.449088 0.142 Uiso 1 1 calc R U . . .
H91B H 0.344757 0.527624 0.453315 0.142 Uiso 1 1 calc R U . . .
H91C H 0.303637 0.536852 0.486520 0.142 Uiso 1 1 calc R U . . .
C92 C 0.2825(6) 0.4662(5) 0.4646(3) 0.087(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1336(4) 0.2947(2) 0.33208(14) 0.1677(19) Uani 1 1 d . . . . .
Cl2 Cl 0.1808(3) 0.3605(3) 0.38902(17) 0.191(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5989(3) 0.25361(17) 0.17445(12) 0.1404(14) Uani 1 1 d . . . . .
Cl4 Cl 0.5913(4) 0.3479(4) 0.2145(2) 0.264(5) Uani 1 1 d . . . . .
Cl5 Cl 0.9293(5) 0.3956(3) 0.2633(2) 0.266(5) Uani 1 1 d . . . . .
Cl6 Cl 0.9225(4) 0.3044(2) 0.29988(18) 0.194(2) Uani 1 1 d . . . . .
Cl7 Cl 0.0023(5) 0.6655(3) 0.22963(19) 0.222(3) Uani 1 1 d D U . . .
Cl8 Cl -0.0760(8) 0.7495(6) 0.2560(4) 0.382(7) Uani 1 1 d D U . . .
Cl9 Cl 0.1281(3) 0.66442(17) 0.39759(9) 0.1386(14) Uani 1 1 d . . . . .
Cl10 Cl 0.0774(2) 0.62957(18) 0.32861(9) 0.1295(12) Uani 1 1 d . . . . .
F1 F 0.8925(15) 0.6641(11) 0.1508(6) 0.172(8) Uani 0.593(9) 1 d . U P E 1
F1A F 0.9210(14) 0.6543(17) 0.1129(9) 0.170(10) Uani 0.407(9) 1 d D U P E 2
F2 F 0.9012(13) 0.6758(10) 0.0964(6) 0.166(7) Uani 0.593(9) 1 d . U P E 1
F2A F 0.8622(16) 0.6437(17) 0.1587(6) 0.165(10) Uani 0.407(9) 1 d D U P E 2
F3 F 0.441(2) 0.1055(14) 0.3375(13) 0.22(3) Uani 0.425(10) 1 d . . P C 1
F3A F 0.4641(12) 0.1730(7) 0.3742(8) 0.188(13) Uani 0.575(10) 1 d . . P C 2
F4 F 0.4762(9) 0.1838(5) 0.3404(4) 0.087(4) Uani 0.425(10) 1 d . . P C 1
F4A F 0.4789(7) 0.0906(5) 0.3772(3) 0.102(4) Uani 0.575(10) 1 d . . P C 2
F5 F 0.4487(10) 0.1451(10) 0.3817(5) 0.108(7) Uani 0.425(10) 1 d . . P C 1
F5A F 0.4490(11) 0.1175(10) 0.3288(4) 0.110(7) Uani 0.575(10) 1 d . . P C 2
F6 F 0.9340(11) 0.6019(12) 0.1190(6) 0.201(9) Uani 0.593(9) 1 d . U P E 1
F6A F 0.8022(15) 0.6802(10) 0.1115(7) 0.154(8) Uani 0.407(9) 1 d D U P E 2
F7 F 0.6458(8) 0.1011(6) 0.5709(4) 0.116(5) Uani 0.642(14) 1 d . . P B 1
F7A F 0.6663(13) 0.0675(13) 0.5680(5) 0.113(8) Uani 0.358(14) 1 d . U P B 2
F8 F 0.5554(8) 0.1268(5) 0.5951(3) 0.091(3) Uani 0.642(14) 1 d . . P B 1
F8A F 0.6167(14) 0.1272(7) 0.5360(4) 0.095(7) Uani 0.358(14) 1 d . U P B 2
F9 F 0.5665(7) 0.1527(5) 0.5446(3) 0.100(4) Uani 0.642(14) 1 d . . P B 1
F9A F 0.6142(15) 0.0490(10) 0.5188(7) 0.105(7) Uani 0.358(14) 1 d . U P B 2
F10 F 0.1057(5) 0.3438(3) 0.0455(2) 0.133(3) Uani 1 1 d . U . . .
F11 F 0.0839(4) 0.4196(3) 0.0656(2) 0.115(2) Uani 1 1 d . U . . .
F12 F 0.1445(5) 0.3625(3) 0.0956(2) 0.135(3) Uani 1 1 d . U . . .
F13 F 0.2435(10) 0.3691(7) 0.1605(5) 0.171(7) Uani 0.723(11) 1 d D . P D 1
F13A F 0.299(3) 0.2759(12) 0.1705(8) 0.157(13) Uani 0.277(11) 1 d D U P D 2
F14 F 0.2134(9) 0.3390(6) 0.2066(5) 0.169(6) Uani 0.723(11) 1 d D . P D 1
F14A F 0.382(2) 0.3247(15) 0.1648(8) 0.151(13) Uani 0.277(11) 1 d D . P D 2
F15 F 0.2466(8) 0.2861(5) 0.1736(4) 0.146(5) Uani 0.723(11) 1 d D . P D 1
F15A F 0.277(2) 0.3481(17) 0.1503(8) 0.157(13) Uani 0.277(11) 1 d D U P D 2
F16 F 0.6310(3) 0.5696(2) 0.44830(16) 0.0940(17) Uani 1 1 d . . . . .
F17 F 0.6360(4) 0.5071(3) 0.41261(19) 0.108(2) Uani 1 1 d . . . . .
F18 F 0.6025(4) 0.4913(3) 0.46175(16) 0.0976(17) Uani 1 1 d . . . . .
F19 F 0.8599(8) 0.2926(5) 0.1236(4) 0.201(4) Uani 1 1 d . U . . .
F20 F 0.7857(8) 0.2519(4) 0.1540(3) 0.185(5) Uani 1 1 d . U . . .
F21 F 0.8959(8) 0.2765(5) 0.1783(3) 0.201(4) Uani 1 1 d . U . . .
F22 F 0.8373(5) 0.6118(3) 0.47107(19) 0.134(3) Uani 1 1 d . . . . .
F23 F 0.7749(4) 0.5921(3) 0.42439(17) 0.116(2) Uani 1 1 d . . . . .
F24 F 0.8015(5) 0.5347(3) 0.4623(2) 0.123(3) Uani 1 1 d . . . . .
N00V N 0.3481(4) 0.4286(2) 0.35304(15) 0.0570(14) Uani 1 1 d . . . . .
N00X N 0.3468(4) 0.3760(2) 0.34758(15) 0.0556(14) Uani 1 1 d . . . . .
N00Z N 0.3945(3) 0.2836(2) 0.43266(15) 0.0524(13) Uani 1 1 d . . . . .
N1 N 0.8370(4) 0.5264(3) 0.24025(17) 0.0603(15) Uani 1 1 d . . . . .
N1' N 0.7134(4) 0.6122(2) 0.22860(16) 0.0599(15) Uani 1 1 d . . . . .
N01A N 0.3535(4) 0.2944(2) 0.37309(16) 0.0566(14) Uani 1 1 d . . . . .
N01B N 0.4341(3) 0.3537(2) 0.46767(14) 0.0517(13) Uani 1 1 d . . . . .
N2 N 0.7324(4) 0.4978(2) 0.19213(15) 0.0590(15) Uani 1 1 d . . . . .
N2' N 0.7202(4) 0.5668(2) 0.28823(15) 0.0570(14) Uani 1 1 d . . . . .
N3 N 0.6724(4) 0.4873(3) 0.16948(16) 0.0654(16) Uani 1 1 d . . . . .
N3' N 0.7249(4) 0.5362(2) 0.31718(16) 0.0656(17) Uani 1 1 d . . . . .
N4 N 0.6089(3) 0.5116(2) 0.21484(14) 0.0527(13) Uani 1 1 d . . . . .
N4' N 0.7228(4) 0.4686(2) 0.27747(15) 0.0561(14) Uani 1 1 d . . . . .
N5 N 0.4777(3) 0.5092(2) 0.21025(14) 0.0538(13) Uani 1 1 d . . . . .
N5' N 0.7381(4) 0.3796(2) 0.29545(16) 0.0635(16) Uani 1 1 d . . . . .
N6 N 0.4078(4) 0.4753(2) 0.16215(15) 0.0561(14) Uani 1 1 d . . . . .
N6' N 0.7586(4) 0.3573(2) 0.35267(16) 0.0606(15) Uani 1 1 d . . . . .
N7 N 0.3465(4) 0.4995(2) 0.17423(13) 0.0509(13) Uani 1 1 d . . . . .
N7' N 0.7748(4) 0.3741(2) 0.38589(15) 0.0565(14) Uani 1 1 d . . . . .
N8' N 0.2837(3) 0.2491(2) 0.47950(16) 0.0558(14) Uani 1 1 d . . . . .
N9' N 0.3583(3) 0.1654(2) 0.46967(15) 0.0499(12) Uani 1 1 d . . . . .
N010 N 0.4218(3) 0.2392(2) 0.53440(14) 0.0517(13) Uani 1 1 d . . . . .
N10' N 0.4061(3) 0.1260(2) 0.46361(17) 0.0555(14) Uani 1 1 d . . . . .
N011 N 0.4336(3) 0.3178(2) 0.49287(15) 0.0512(13) Uani 1 1 d . . . . .
N11' N 0.4942(3) 0.1910(2) 0.47193(13) 0.0468(12) Uani 1 1 d . . . . .
N12' N 0.6215(3) 0.1726(2) 0.46843(14) 0.0469(12) Uani 1 1 d . . . . .
N13' N 0.6587(4) 0.0895(3) 0.45514(19) 0.0662(17) Uani 1 1 d . . . . .
N14' N 0.7305(3) 0.1094(2) 0.45877(15) 0.0518(13) Uani 1 1 d . . . . .
N15 N -0.1211(12) 0.6452(11) 0.3178(6) 0.236(13) Uani 1 1 d . . . . .
N16 N 0.9794(13) 0.3429(8) 0.3924(6) 0.189(10) Uani 1 1 d . . . . .
N17 N 0.7194(6) 0.6878(4) 0.3668(3) 0.107(3) Uani 1 1 d . . . . .
N18 N 0.2722(6) 0.4236(4) 0.4661(3) 0.105(3) Uani 1 1 d . . . . .
N19 N 0.1315(8) 0.5048(5) 0.4052(3) 0.127(4) Uani 1 1 d . . . . .
O1 O 0.7823(16) 0.5809(9) 0.1353(6) 0.146(9) Uani 0.593(9) 1 d . . P E 1
O1A O 0.7572(11) 0.5785(17) 0.1231(6) 0.131(11) Uani 0.407(9) 1 d D U P E 2
O2 O 0.7504(11) 0.6622(7) 0.1065(4) 0.117(5) Uani 0.593(9) 1 d . . P E 1
O2A O 0.831(2) 0.5824(19) 0.0719(6) 0.117(10) Uani 0.407(9) 1 d D U P E 2
O3 O 0.8072(16) 0.5912(11) 0.0769(5) 0.104(6) Uani 0.593(9) 1 d . . P E 1
O3A O 0.8939(12) 0.5510(11) 0.1277(6) 0.127(8) Uani 0.407(9) 1 d D U P E 2
O4 O 0.556(2) 0.0400(7) 0.5206(4) 0.200(16) Uani 0.642(14) 1 d . . P B 1
O4A O 0.524(2) 0.0187(17) 0.5688(6) 0.051(6) Uani 0.358(14) 1 d . U P B 2
O5 O 0.5258(16) 0.0190(11) 0.5796(4) 0.067(5) Uani 0.642(14) 1 d . . P B 1
O5A O 0.5292(16) 0.1026(9) 0.5920(6) 0.079(6) Uani 0.358(14) 1 d . U P B 2
O6 O 0.4453(12) 0.0792(7) 0.5414(7) 0.121(8) Uani 0.642(14) 1 d . . P B 1
O6A O 0.4723(13) 0.0844(13) 0.5352(6) 0.063(6) Uani 0.358(14) 1 d . U P B 2
O7 O 0.5919(18) 0.1137(11) 0.3290(4) 0.080(7) Uani 0.425(10) 1 d D . P C 1
O7A O 0.5803(9) 0.1898(5) 0.3313(3) 0.099(4) Uani 0.575(10) 1 d . . P C 2
O8 O 0.609(2) 0.1568(8) 0.3880(7) 0.055(6) Uani 0.425(10) 1 d D . P C 1
O8A O 0.623(2) 0.1515(12) 0.3858(8) 0.101(12) Uani 0.575(10) 1 d . . P C 2
O9 O 0.5745(9) 0.0688(4) 0.3803(3) 0.070(4) Uani 0.425(10) 1 d D . P C 1
O9A O 0.6082(12) 0.0999(8) 0.3351(5) 0.080(5) Uani 0.575(10) 1 d . . P C 2
O10 O 0.4010(11) 0.3311(12) 0.1793(4) 0.182(10) Uani 0.723(11) 1 d D . P D 1
O10A O 0.2501(18) 0.3396(13) 0.2305(9) 0.121(10) Uani 0.277(11) 1 d D U P D 2
O11 O 0.1958(4) 0.4264(3) 0.01747(17) 0.0865(18) Uani 1 1 d . U . . .
O12 O 0.2386(4) 0.4493(3) 0.07515(17) 0.0816(17) Uani 1 1 d . U . . .
O13 O 0.2662(4) 0.3634(3) 0.0530(2) 0.098(2) Uani 1 1 d . U . . .
O14 O 0.3531(12) 0.3988(5) 0.2120(5) 0.130(7) Uani 0.723(11) 1 d D . P D 1
O14A O 0.368(2) 0.3191(13) 0.2392(8) 0.084(8) Uani 0.277(11) 1 d D U P D 2
O15 O 0.3670(14) 0.3069(5) 0.2310(4) 0.115(6) Uani 0.723(11) 1 d D . P D 1
O15A O 0.338(2) 0.3993(12) 0.2223(12) 0.107(12) Uani 0.277(11) 1 d D U P D 2
O17 O 0.4761(3) 0.4877(2) 0.40754(14) 0.0681(14) Uani 1 1 d . . . . .
O18 O 0.4707(3) 0.5579(2) 0.44822(15) 0.0738(15) Uani 1 1 d . . . . .
O19 O 0.5081(5) 0.5763(2) 0.39289(16) 0.095(2) Uani 1 1 d . . . . .
O20 O 0.7339(11) 0.3514(7) 0.1378(4) 0.245(9) Uani 1 1 d . U . . .
O21 O 0.8598(10) 0.3862(5) 0.1647(5) 0.209(7) Uani 1 1 d . U . . .
O22 O 0.7775(9) 0.3430(6) 0.2002(3) 0.184(6) Uani 1 1 d . U . . .
O23 O 0.9607(6) 0.5477(5) 0.4605(3) 0.143(4) Uani 1 1 d . . . . .
O24 O 0.9282(6) 0.6083(3) 0.4138(2) 0.121(3) Uani 1 1 d . . . . .
O25 O 0.8924(6) 0.5172(3) 0.4080(2) 0.117(3) Uani 1 1 d . . . . .
P1 P 0.25659(11) 0.54886(7) 0.23064(4) 0.0523(4) Uani 1 1 d . . . . .
P1' P 0.72010(10) 0.27874(6) 0.47297(4) 0.0477(4) Uani 1 1 d . . . . .
P2 P 0.85093(10) 0.19409(6) 0.45447(4) 0.0490(4) Uani 1 1 d . . . . .
P2' P 0.41518(11) 0.54356(7) 0.28008(4) 0.0501(4) Uani 1 1 d . . . . .
Pd1 Pd 0.37267(3) 0.52560(2) 0.22426(2) 0.05040(15) Uani 1 1 d . . . . .
Pd2 Pd 0.73319(3) 0.18994(2) 0.46460(2) 0.04672(14) Uani 1 1 d . . . . .
S1 S 0.7933(3) 0.6167(2) 0.10896(13) 0.0909(17) Uani 0.593(9) 1 d D . P E 1
S1A S 0.8310(4) 0.5815(4) 0.11040(17) 0.097(3) Uani 0.407(9) 1 d D U P E 2
S2 S 0.5178(3) 0.0565(2) 0.54909(19) 0.0886(16) Uani 0.642(14) 1 d . . P B 1
S2A S 0.5249(4) 0.0699(3) 0.5642(3) 0.060(2) Uani 0.358(14) 1 d . U P B 2
S3 S 0.21997(13) 0.40773(8) 0.05126(6) 0.0688(5) Uani 1 1 d . U . . .
S4 S 0.3546(3) 0.34489(14) 0.20439(11) 0.0843(15) Uani 0.723(11) 1 d D . P D 1
S4A S 0.3161(8) 0.3484(4) 0.2183(3) 0.092(4) Uani 0.277(11) 1 d D U P D 2
S5 S 0.91238(16) 0.56055(10) 0.43015(8) 0.0881(7) Uani 1 1 d . . . . .
S6 S 0.5795(3) 0.1183(3) 0.36396(15) 0.0542(15) Uani 0.425(10) 1 d D . P C 1
S6A S 0.5838(3) 0.1438(3) 0.35271(14) 0.0723(14) Uani 0.575(10) 1 d D . P C 2
S7 S 0.50167(12) 0.53819(7) 0.41905(5) 0.0605(4) Uani 1 1 d . . . . .
S8 S 0.7956(4) 0.34849(18) 0.16786(15) 0.1599(19) Uani 1 1 d D U . . .
Zn1 Zn 0.71871(6) 0.52971(4) 0.24038(2) 0.0544(2) Uani 1 1 d . . . . .
Zn2 Zn 0.40093(5) 0.24093(3) 0.47934(2) 0.0486(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1360
0 -1 -2 0.1180
-1 -7 13 0.0590
0 0 1 0.0630
0 1 2 0.1320
0 8 -1 0.1850
-17 1 2 0.0440
9 0 -1 0.0050
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
_geom_angle_publ_flag
N4 C2 H2 116.3 . . ?
N4 C2 N5 127.3(7) . . ?
N5 C2 H2 116.3 . . ?
N4' C2' H2' 116.1 . . ?
N5' C2' H2' 116.1 . . ?
N5' C2' N4' 127.9(7) . . ?
C03F C02B C03Q 120.1(7) . . ?
C03F C02B P2' 118.6(6) . . ?
C03Q C02B P2' 121.2(6) . . ?
C022 C02C C02P 123.7(6) . . ?
C040 C02C C02P 118.2(7) . . ?
C040 C02C C022 117.9(7) . . ?
C02J C02D H02D 122.4 . . ?
N011 C02D H02D 122.4 . . ?
N011 C02D C02J 115.3(6) . . ?
C04B C02J C02D 121.4(7) . . ?
N010 C02J C02D 116.0(6) . . ?
N010 C02J C04B 122.5(6) . . ?
C02R C02N H02N 121.0 . . ?
C03E C02N H02N 121.0 . . ?
C03E C02N C02R 118.1(7) . . ?
C02C C02P H02P 121.2 . . ?
N00V C02P C02C 117.6(6) . . ?
N00V C02P H02P 121.2 . . ?
C02N C02R H02R 119.4 . . ?
C040 C02R C02N 121.1(7) . . ?
C040 C02R H02R 119.4 . . ?
C02N C03E H03E 119.0 . . ?
C02N C03E C022 122.1(7) . . ?
C022 C03E H03E 119.0 . . ?
C02B C03F H03F 119.9 . . ?
C02B C03F C04E 120.2(8) . . ?
C04E C03F H03F 119.9 . . ?
C04N C03G H03G 120.3 . . ?
C04N C03G C041 119.3(7) . . ?
C041 C03G H03G 120.3 . . ?
C04U C03O P2' 119.4(6) . . ?
C036 C03O C04U 120.5(7) . . ?
C036 C03O P2' 120.1(6) . . ?
C02B C03Q H03Q 120.6 . . ?
C02B C03Q C052 118.9(8) . . ?
C052 C03Q H03Q 120.6 . . ?
C5 C4 N3 123.2(7) . . ?
N4 C4 C5 121.7(7) . . ?
N4 C4 N3 115.0(7) . . ?
C5' C4' N3' 121.2(7) . . ?
N4' C4' C5' 122.8(7) . . ?
N4' C4' N3' 116.0(6) . . ?
C02J C04B H04B 121.5 . . ?
C02J C04B C04N 117.0(7) . . ?
C04N C04B H04B 121.5 . . ?
C03F C04E H04E 120.5 . . ?
C04Y C04E C03F 118.9(8) . . ?
C04Y C04E H04E 120.5 . . ?
H04A C04K H04C 109.5 . . ?
H04A C04K H04D 109.5 . . ?
H04C C04K H04D 109.5 . . ?
N01B C04K H04A 109.5 . . ?
N01B C04K H04C 109.5 . . ?
N01B C04K H04D 109.5 . . ?
C05F C04M H04M 119.7 . . ?
C05F C04M C036 120.5(9) . . ?
C036 C04M H04M 119.7 . . ?
C03G C04N C04B 119.8(7) . . ?
C03G C04N H04N 120.1 . . ?
C04B C04N H04N 120.1 . . ?
C03O C04U H04U 120.7 . . ?
C054 C04U C03O 118.6(8) . . ?
C054 C04U H04U 120.7 . . ?
C04E C04Y H04Y 119.5 . . ?
C052 C04Y C04E 120.9(8) . . ?
C052 C04Y H04Y 119.5 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.8(7) . . ?
C6 C5 H5 121.1 . . ?
C4' C5' H5' 122.3 . . ?
C4' C5' C6' 115.5(7) . . ?
C6' C5' H5' 122.3 . . ?
C04M C05F H05F 120.0 . . ?
C04M C05F C054 120.1(9) . . ?
C054 C05F H05F 120.0 . . ?
N5 C6 C5 121.3(7) . . ?
N5 C6 N6 117.6(7) . . ?
N6 C6 C5 121.1(7) . . ?
N5' C6' C5' 123.3(7) . . ?
N5' C6' N6' 116.3(7) . . ?
N6' C6' C5' 120.4(7) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
N3' C7' H7'A 109.5 . . ?
N3' C7' H7'B 109.5 . . ?
N3' C7' H7'C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
N6' C8' H8'A 109.5 . . ?
N6' C8' H8'B 109.5 . . ?
N6' C8' H8'C 109.5 . . ?
C10 C9 H9 121.7 . . ?
N2 C9 H9 121.7 . . ?
N2 C9 C10 116.6(8) . . ?
C10' C9' H9' 122.7 . . ?
N2' C9' H9' 122.7 . . ?
N2' C9' C10' 114.5(7) . . ?
C11 C10 C9 122.0(8) . . ?
N1 C10 C9 115.6(7) . . ?
N1 C10 C11 122.4(9) . . ?
C11' C10' C9' 121.0(8) . . ?
N1' C10' C9' 116.0(7) . . ?
N1' C10' C11' 122.9(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(9) . . ?
C12 C11 H11 120.6 . . ?
C10' C11' H11' 120.7 . . ?
C10' C11' C12' 118.6(9) . . ?
C12' C11' H11' 120.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(9) . . ?
C13 C12 H12 120.5 . . ?
C11' C12' H12' 120.5 . . ?
C13' C12' C11' 119.1(9) . . ?
C13' C12' H12' 120.5 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(9) . . ?
C14 C13 H13 120.8 . . ?
C12' C13' H13' 119.7 . . ?
C12' C13' C14' 120.5(9) . . ?
C14' C13' H13' 119.7 . . ?
C13 C14 H14 118.0 . . ?
N1 C14 C13 124.0(9) . . ?
N1 C14 H14 118.0 . . ?
C13' C14' H14' 119.3 . . ?
N1' C14' C13' 121.4(8) . . ?
N1' C14' H14' 119.3 . . ?
C16 C15 H15 116.3 . . ?
N7 C15 H15 116.3 . . ?
N7 C15 C16 127.3(7) . . ?
C16' C15' H15' 120.6 . . ?
N7' C15' H15' 120.6 . . ?
N7' C15' C16' 118.9(6) . . ?
C17 C16 C15 114.7(7) . . ?
C17 C16 C21 116.8(8) . . ?
C21 C16 C15 128.4(7) . . ?
C17' C16' C15' 118.0(6) . . ?
C21' C16' C15' 123.5(6) . . ?
C21' C16' C17' 118.4(7) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C16' C17' H17' 119.8 . . ?
C18' C17' C16' 120.5(7) . . ?
C18' C17' H17' 119.8 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(8) . . ?
C19 C18 H18 120.4 . . ?
C17' C18' H18' 119.6 . . ?
C19' C18' C17' 120.9(7) . . ?
C19' C18' H18' 119.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(9) . . ?
C20 C19 H19 120.4 . . ?
C18' C19' H19' 120.1 . . ?
C18' C19' C20' 119.9(7) . . ?
C20' C19' H19' 120.1 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.4(8) . . ?
C21 C20 H20 118.8 . . ?
C19' C20' H20' 119.4 . . ?
C21' C20' C19' 121.1(7) . . ?
C21' C20' H20' 119.4 . . ?
C16 C21 P1 125.3(6) . . ?
C20 C21 C16 119.7(7) . . ?
C20 C21 P1 114.9(6) . . ?
C16' C21' P1' 122.5(5) . . ?
C20' C21' C16' 119.0(6) . . ?
C20' C21' P1' 118.1(5) . . ?
C02C C022 P2' 123.0(5) . . ?
C03E C022 C02C 119.1(7) . . ?
C03E C022 P2' 117.7(6) . . ?
C23 C22 C27 118.6(7) . . ?
C23 C22 P1 125.5(7) . . ?
C27 C22 P1 115.8(6) . . ?
C23' C22' P1' 118.1(6) . . ?
C27' C22' C23' 118.8(7) . . ?
C27' C22' P1' 122.9(6) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' C22' 120.0(8) . . ?
C24' C23' H23' 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(9) . . ?
C25 C24 H24 120.0 . . ?
C23' C24' H24' 119.3 . . ?
C25' C24' C23' 121.3(9) . . ?
C25' C24' H24' 119.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(9) . . ?
C26 C25 H25 119.9 . . ?
C24' C25' H25' 120.1 . . ?
C24' C25' C26' 119.8(8) . . ?
C26' C25' H25' 120.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(10) . . ?
C27 C26 H26 120.0 . . ?
C25' C26' H26' 119.9 . . ?
C27' C26' C25' 120.2(9) . . ?
C27' C26' H26' 119.9 . . ?
C22 C27 C26 120.5(9) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C22' C27' H27' 120.1 . . ?
C26' C27' C22' 119.8(8) . . ?
C26' C27' H27' 120.1 . . ?
C29 C28 C33 120.5(7) . . ?
C29 C28 P1 115.5(6) . . ?
C33 C28 P1 124.1(6) . . ?
C29' C28' C33' 119.2(7) . . ?
C29' C28' P1' 119.3(5) . . ?
C33' C28' P1' 121.3(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(9) . . ?
C30 C29 H29 119.7 . . ?
C28' C29' H29' 119.8 . . ?
C30' C29' C28' 120.4(7) . . ?
C30' C29' H29' 119.8 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.9(9) . . ?
C31 C30 H30 120.6 . . ?
C29' C30' H30' 120.4 . . ?
C31' C30' C29' 119.3(7) . . ?
C31' C30' H30' 120.4 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(8) . . ?
C32 C31 H31 119.5 . . ?
C30' C31' H31' 119.1 . . ?
C32' C31' C30' 121.7(7) . . ?
C32' C31' H31' 119.1 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(8) . . ?
C33 C32 H32 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C31' C32' C33' 120.0(7) . . ?
C33' C32' H32' 120.0 . . ?
C28 C33 C32 118.8(8) . . ?
C28 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C28' C33' H33' 120.3 . . ?
C32' C33' C28' 119.4(7) . . ?
C32' C33' H33' 120.3 . . ?
N11' C34 H34 116.3 . . ?
N11' C34 N12' 127.3(6) . . ?
N12' C34 H34 116.3 . . ?
N00Z C34' H34' 116.2 . . ?
N01A C34' H34' 116.2 . . ?
N01A C34' N00Z 127.6(6) . . ?
N10' C35 C36 122.3(6) . . ?
N10' C35 N11' 115.4(6) . . ?
N11' C35 C36 122.3(6) . . ?
N00X C35' C36' 121.4(6) . . ?
N01A C35' C36' 121.7(7) . . ?
N01A C35' N00X 116.9(6) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 C35 117.3(6) . . ?
C37 C36 H36 121.4 . . ?
C03O C036 H036 120.2 . . ?
C04M C036 C03O 119.7(8) . . ?
C04M C036 H036 120.2 . . ?
C35' C36' H36' 121.5 . . ?
C37' C36' C35' 117.1(6) . . ?
C37' C36' H36' 121.5 . . ?
N12' C37 C36 122.8(6) . . ?
N13' C37 C36 121.0(6) . . ?
N13' C37 N12' 116.2(6) . . ?
C36' C37' N01B 122.3(6) . . ?
N00Z C37' C36' 122.3(6) . . ?
N00Z C37' N01B 115.4(6) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N10' C38 H38A 109.5 . . ?
N10' C38 H38B 109.5 . . ?
N10' C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N13' C39 H39A 109.5 . . ?
N13' C39 H39B 109.5 . . ?
N13' C39 H39C 109.5 . . ?
C02C C040 H040 119.2 . . ?
C02R C040 C02C 121.6(7) . . ?
C02R C040 H040 119.2 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N13' C40 H40A 109.5 . . ?
N13' C40 H40B 109.5 . . ?
N13' C40 H40C 109.5 . . ?
C42 C41 H41 122.1 . . ?
N9' C41 H41 122.1 . . ?
N9' C41 C42 115.8(7) . . ?
C03G C041 H041 118.5 . . ?
N010 C041 C03G 123.0(7) . . ?
N010 C041 H041 118.5 . . ?
C43 C42 C41 121.0(7) . . ?
N8' C42 C41 115.0(7) . . ?
N8' C42 C43 124.0(7) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.3(9) . . ?
C44 C43 H43 120.9 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.5(10) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 118.9(9) . . ?
C46 C45 H45 120.5 . . ?
H04F C045 H04G 109.5 . . ?
H04F C045 H04H 109.5 . . ?
H04G C045 H04H 109.5 . . ?
N00X C045 H04F 109.5 . . ?
N00X C045 H04G 109.5 . . ?
N00X C045 H04H 109.5 . . ?
C45 C46 H46 118.8 . . ?
N8' C46 C45 122.5(8) . . ?
N8' C46 H46 118.8 . . ?
C48 C47 H47 115.5 . . ?
N14' C47 H47 115.5 . . ?
N14' C47 C48 129.0(7) . . ?
C49 C48 C47 114.8(7) . . ?
C49 C48 C53 118.4(7) . . ?
C53 C48 C47 126.8(7) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 C48 122.8(7) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(7) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.6(8) . . ?
C52 C51 H51 120.2 . . ?
C03Q C052 H052 119.5 . . ?
C04Y C052 C03Q 120.9(8) . . ?
C04Y C052 H052 119.5 . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.6(8) . . ?
C53 C52 H52 119.2 . . ?
C48 C53 C52 118.3(7) . . ?
C48 C53 P2 123.7(6) . . ?
C52 C53 P2 117.2(6) . . ?
C04U C054 C05F 120.4(9) . . ?
C04U C054 H054 119.8 . . ?
C05F C054 H054 119.8 . . ?
C55 C54 C59 119.9(7) . . ?
C55 C54 P2 115.5(6) . . ?
C59 C54 P2 124.6(6) . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(9) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.1(9) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(9) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(10) . . ?
C59 C58 H58 119.3 . . ?
C54 C59 H59 120.5 . . ?
C58 C59 C54 119.1(9) . . ?
C58 C59 H59 120.5 . . ?
C61 C60 C65 120.6(7) . . ?
C61 C60 P2 123.1(6) . . ?
C65 C60 P2 115.3(6) . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.0(8) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.8(9) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.1(8) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 119.1(8) . . ?
C65 C64 H64 120.5 . . ?
C60 C65 C64 119.3(8) . . ?
C60 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
N16 C66 C67 178(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N15 C68 C69 175(3) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H70A C70 H70B 109.0 . . ?
Cl7 C70 H70A 110.9 . . ?
Cl7 C70 H70B 110.9 . . ?
Cl7 C70 Cl8 104.1(13) . . ?
Cl8 C70 H70A 110.9 . . ?
Cl8 C70 H70B 110.9 . . ?
F10 C71 F11 111.6(10) . . ?
F10 C71 F12 104.1(9) . . ?
F10 C71 S3 113.3(9) . . ?
F11 C71 F12 105.9(10) . . ?
F11 C71 S3 111.6(7) . . ?
F12 C71 S3 109.7(8) . . ?
F7 C72 S2 113.1(12) . . ?
F8 C72 F7 106.1(15) . . ?
F8 C72 F9 107.9(14) . . ?
F8 C72 S2 110.2(12) . . ?
F9 C72 F7 106.9(13) . . ?
F9 C72 S2 112.3(11) . . ?
F7A C73 F9A 107(3) . . ?
F7A C73 S2A 108.5(17) . . ?
F8A C73 F7A 117(3) . . ?
F8A C73 F9A 108(2) . . ?
F8A C73 S2A 110(2) . . ?
F9A C73 S2A 106(2) . . ?
F3 C74 F4 106(8) . . ?
F3 C74 F5 109(5) . . ?
F3 C74 S6 124(10) . . ?
F4 C74 S6 104(6) . . ?
F5 C74 F4 92(10) . . ?
F5 C74 S6 115(9) . . ?
F3A C75 F4A 105(7) . . ?
F3A C75 F5A 126(4) . . ?
F3A C75 S6A 115(8) . . ?
F4A C75 S6A 105(4) . . ?
F5A C75 F4A 90(7) . . ?
F5A C75 S6A 110(7) . . ?
F13 C76 F14 106.4(16) . . ?
F13 C76 S4 109.4(12) . . ?
F14 C76 S4 110.6(13) . . ?
F15 C76 F13 113.7(15) . . ?
F15 C76 F14 101.0(14) . . ?
F15 C76 S4 115.2(13) . . ?
F13A C77 F14A 101(3) . . ?
F13A C77 S4A 114(2) . . ?
F14A C77 S4A 113(2) . . ?
F15A C77 F13A 104(2) . . ?
F15A C77 F14A 103(3) . . ?
F15A C77 S4A 118(2) . . ?
F1 C78 F2 109(3) . . ?
F1 C78 F6 114(3) . . ?
F1 C78 S1 116(2) . . ?
F2 C78 S1 107(2) . . ?
F6 C78 F2 101(2) . . ?
F6 C78 S1 109(2) . . ?
F1A C79 S1A 103(2) . . ?
F2A C79 F1A 111(2) . . ?
F2A C79 S1A 104(2) . . ?
F6A C79 F1A 114(2) . . ?
F6A C79 F2A 113(2) . . ?
F6A C79 S1A 110(2) . . ?
N17 C80 C81 177.1(15) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
F22 C82 S5 110.4(10) . . ?
F23 C82 F22 107.0(11) . . ?
F23 C82 F24 108.1(12) . . ?
F23 C82 S5 113.5(9) . . ?
F24 C82 F22 106.1(11) . . ?
F24 C82 S5 111.4(9) . . ?
H83A C83 H83B 108.1 . . ?
Cl9 C83 H83A 109.6 . . ?
Cl9 C83 H83B 109.6 . . ?
Cl10 C83 H83A 109.6 . . ?
Cl10 C83 H83B 109.6 . . ?
Cl10 C83 Cl9 110.2(8) . . ?
F16 C84 S7 112.1(7) . . ?
F17 C84 F16 106.4(8) . . ?
F17 C84 F18 106.2(8) . . ?
F17 C84 S7 112.1(7) . . ?
F18 C84 F16 107.3(8) . . ?
F18 C84 S7 112.3(7) . . ?
F19 C85 F21 104.8(14) . . ?
F19 C85 S8 112.5(9) . . ?
F20 C85 F19 108.7(12) . . ?
F20 C85 F21 110.7(12) . . ?
F20 C85 S8 110.8(12) . . ?
F21 C85 S8 109.3(10) . . ?
H86A C86 H86B 107.6 . . ?
Cl5 C86 H86A 108.7 . . ?
Cl5 C86 H86B 108.7 . . ?
Cl6 C86 H86A 108.7 . . ?
Cl6 C86 H86B 108.7 . . ?
Cl6 C86 Cl5 114.1(12) . . ?
H87A C87 H87B 108.0 . . ?
Cl3 C87 H87A 109.3 . . ?
Cl3 C87 H87B 109.3 . . ?
Cl4 C87 H87A 109.3 . . ?
Cl4 C87 H87B 109.3 . . ?
Cl4 C87 Cl3 111.4(10) . . ?
H88A C88 H88B 108.0 . . ?
Cl1 C88 H88A 109.4 . . ?
Cl1 C88 H88B 109.4 . . ?
Cl1 C88 Cl2 111.3(12) . . ?
Cl2 C88 H88A 109.4 . . ?
Cl2 C88 H88B 109.4 . . ?
N19 C89 C90 177.3(16) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
N18 C92 C91 178.0(14) . . ?
C02P N00V N00X 120.4(6) . . ?
C35' N00X C045 122.8(6) . . ?
N00V N00X C35' 114.9(6) . . ?
N00V N00X C045 122.3(6) . . ?
C34' N00Z C37' 115.3(6) . . ?
C34' N00Z Zn2 126.9(5) . . ?
C37' N00Z Zn2 116.7(5) . . ?
C10 N1 Zn1 113.8(5) . . ?
C14 N1 C10 117.5(7) . . ?
C14 N1 Zn1 128.4(6) . . ?
C10' N1' Zn1 114.0(5) . . ?
C14' N1' C10' 117.5(7) . . ?
C14' N1' Zn1 128.1(6) . . ?
C34' N01A C35' 116.0(6) . . ?
C37' N01B C04K 124.9(6) . . ?
N011 N01B C04K 120.7(5) . . ?
N011 N01B C37' 114.2(5) . . ?
C9 N2 N3 122.3(7) . . ?
C9 N2 Zn1 118.0(6) . . ?
N3 N2 Zn1 119.6(5) . . ?
C9' N2' N3' 121.7(6) . . ?
C9' N2' Zn1 119.9(5) . . ?
N3' N2' Zn1 118.3(4) . . ?
C4 N3 C7 123.0(7) . . ?
N2 N3 C4 115.2(6) . . ?
N2 N3 C7 121.8(7) . . ?
C4' N3' C7' 124.5(7) . . ?
N2' N3' C4' 114.0(6) . . ?
N2' N3' C7' 121.0(6) . . ?
C2 N4 C4 115.5(6) . . ?
C2 N4 Zn1 127.8(5) . . ?
C4 N4 Zn1 116.7(5) . . ?
C2' N4' C4' 115.0(6) . . ?
C2' N4' Zn1 127.9(5) . . ?
C4' N4' Zn1 116.4(5) . . ?
C2 N5 C6 116.3(6) . . ?
C2 N5 Pd1 130.8(5) . . ?
C6 N5 Pd1 112.9(5) . . ?
C2' N5' C6' 115.4(7) . . ?
C6 N6 C8 122.1(6) . . ?
C6 N6 N7 116.3(6) . . ?
N7 N6 C8 121.4(6) . . ?
C6' N6' C8' 122.3(6) . . ?
N7' N6' C6' 115.9(6) . . ?
N7' N6' C8' 121.8(6) . . ?
C15 N7 N6 116.2(6) . . ?
C15 N7 Pd1 132.9(5) . . ?
N6 N7 Pd1 110.9(4) . . ?
C15' N7' N6' 119.5(6) . . ?
C42 N8' Zn2 114.3(5) . . ?
C46 N8' C42 116.8(7) . . ?
C46 N8' Zn2 128.9(6) . . ?
C41 N9' N10' 122.3(6) . . ?
C41 N9' Zn2 118.9(5) . . ?
N10' N9' Zn2 118.5(4) . . ?
C02J N010 Zn2 114.0(4) . . ?
C041 N010 C02J 118.4(6) . . ?
C041 N010 Zn2 127.3(5) . . ?
C35 N10' C38 124.6(6) . . ?
C35 N10' N9' 116.3(5) . . ?
N9' N10' C38 119.1(6) . . ?
C02D N011 N01B 122.6(6) . . ?
C02D N011 Zn2 118.8(5) . . ?
N01B N011 Zn2 118.6(4) . . ?
C34 N11' C35 115.5(6) . . ?
C34 N11' Zn2 128.2(4) . . ?
C35 N11' Zn2 116.3(5) . . ?
C34 N12' C37 114.8(6) . . ?
C34 N12' Pd2 130.9(5) . . ?
C37 N12' Pd2 113.7(4) . . ?
C37 N13' C39 123.4(10) . . ?
C37 N13' C40 116.8(17) . . ?
C37 N13' N14' 118.6(6) . . ?
N14' N13' C39 117.6(11) . . ?
N14' N13' C40 118.5(19) . . ?
C47 N14' N13' 116.4(6) . . ?
C47 N14' Pd2 131.1(5) . . ?
N13' N14' Pd2 112.4(4) . . ?
C21 P1 Pd1 110.6(3) . . ?
C22 P1 C21 102.6(3) . . ?
C22 P1 C28 112.2(4) . . ?
C22 P1 Pd1 111.9(3) . . ?
C28 P1 C21 101.9(4) . . ?
C28 P1 Pd1 116.4(3) . . ?
C21' P1' C22' 101.9(3) . . ?
C21' P1' Pd2 131.3(2) . . ?
C22' P1' Pd2 102.9(2) . . ?
C28' P1' C21' 101.4(3) . . ?
C28' P1' C22' 110.2(3) . . ?
C28' P1' Pd2 108.2(2) . . ?
C53 P2 C60 100.7(3) . . ?
C53 P2 Pd2 111.5(3) . . ?
C54 P2 C53 103.4(3) . . ?
C54 P2 C60 113.2(4) . . ?
C54 P2 Pd2 117.0(3) . . ?
C60 P2 Pd2 109.6(3) . . ?
C02B P2' C03O 107.8(3) . . ?
C02B P2' Pd1 104.9(2) . . ?
C03O P2' Pd1 109.2(2) . . ?
C022 P2' C02B 105.5(3) . . ?
C022 P2' C03O 102.9(3) . . ?
C022 P2' Pd1 125.5(2) . . ?
N5 Pd1 P1 170.63(16) . . ?
N5 Pd1 P2' 94.37(17) . . ?
N7 Pd1 N5 78.5(2) . . ?
N7 Pd1 P1 94.49(18) . . ?
N7 Pd1 P2' 170.69(18) . . ?
P1 Pd1 P2' 93.18(7) . . ?
N12' Pd2 P1' 94.56(16) . . ?
N12' Pd2 P2 168.82(16) . . ?
N14' Pd2 N12' 77.8(2) . . ?
N14' Pd2 P1' 172.28(18) . . ?
N14' Pd2 P2 92.16(17) . . ?
P2 Pd2 P1' 95.55(6) . . ?
O1 S1 C78 102.8(17) . . ?
O1 S1 O3 113.1(15) . . ?
O2 S1 C78 102.8(14) . . ?
O2 S1 O1 117.4(14) . . ?
O2 S1 O3 117.7(12) . . ?
O3 S1 C78 99.0(16) . . ?
O1A S1A C79 98.1(18) . . ?
O1A S1A O2A 116.0(16) . . ?
O2A S1A C79 105(2) . . ?
O3A S1A C79 101.8(15) . . ?
O3A S1A O1A 120.1(15) . . ?
O3A S1A O2A 112.0(14) . . ?
O4 S2 C72 101.2(16) . . ?
O4 S2 O5 114.3(12) . . ?
O5 S2 C72 102.4(12) . . ?
O6 S2 C72 102.9(10) . . ?
O6 S2 O4 118.2(15) . . ?
O6 S2 O5 114.6(16) . . ?
O4A S2A C73 104(2) . . ?
O4A S2A O5A 119.5(15) . . ?
O4A S2A O6A 110(2) . . ?
O5A S2A C73 103.2(19) . . ?
O5A S2A O6A 116.0(16) . . ?
O6A S2A C73 101.1(13) . . ?
O11 S3 C71 101.0(5) . . ?
O11 S3 O12 112.4(4) . . ?
O12 S3 C71 103.1(5) . . ?
O13 S3 C71 103.6(5) . . ?
O13 S3 O11 115.4(5) . . ?
O13 S3 O12 118.2(5) . . ?
O10 S4 C76 105.5(11) . . ?
O10 S4 O15 106.5(13) . . ?
O14 S4 C76 101.9(10) . . ?
O14 S4 O10 114.6(16) . . ?
O14 S4 O15 121.1(10) . . ?
O15 S4 C76 105.7(11) . . ?
O10A S4A C77 112.6(17) . . ?
O10A S4A O14A 105.5(19) . . ?
O14A S4A C77 106.8(15) . . ?
O15A S4A C77 113.2(19) . . ?
O15A S4A O10A 111.8(19) . . ?
O15A S4A O14A 106(2) . . ?
O23 S5 C82 102.2(7) . . ?
O24 S5 C82 102.6(6) . . ?
O24 S5 O23 115.6(7) . . ?
O24 S5 O25 116.3(6) . . ?
O25 S5 C82 102.7(6) . . ?
O25 S5 O23 114.4(7) . . ?
O7 S6 C74 96(5) . . ?
O7 S6 O8 127(2) . . ?
O7 S6 O9 112.6(13) . . ?
O8 S6 C74 107(7) . . ?
O8 S6 O9 110.9(13) . . ?
O9 S6 C74 97(5) . . ?
O7A S6A C75 98(3) . . ?
O8A S6A C75 108(4) . . ?
O8A S6A O7A 113.7(15) . . ?
O9A S6A C75 112(5) . . ?
O9A S6A O7A 110.8(11) . . ?
O9A S6A O8A 113.8(17) . . ?
O17 S7 C84 103.0(4) . . ?
O17 S7 O18 115.2(4) . . ?
O17 S7 O19 116.2(4) . . ?
O18 S7 C84 102.5(4) . . ?
O18 S7 O19 114.2(4) . . ?
O19 S7 C84 103.0(5) . . ?
O20 S8 C85 96.0(9) . . ?
O20 S8 O21 113.9(11) . . ?
O21 S8 C85 100.9(8) . . ?
O22 S8 C85 108.7(9) . . ?
O22 S8 O20 119.1(13) . . ?
O22 S8 O21 114.5(11) . . ?
N1 Zn1 N4 148.6(2) . . ?
N1' Zn1 N1 93.2(2) . . ?
N1' Zn1 N4 95.4(2) . . ?
N2 Zn1 N1 75.9(3) . . ?
N2 Zn1 N1' 101.2(2) . . ?
N2 Zn1 N4 72.9(2) . . ?
N2 Zn1 N4' 109.4(2) . . ?
N2' Zn1 N1 96.6(3) . . ?
N2' Zn1 N1' 75.2(2) . . ?
N2' Zn1 N2 171.6(3) . . ?
N2' Zn1 N4 114.7(2) . . ?
N2' Zn1 N4' 74.1(2) . . ?
N4' Zn1 N1 91.2(2) . . ?
N4' Zn1 N1' 149.3(2) . . ?
N4' Zn1 N4 96.4(2) . . ?
N00Z Zn2 N8' 90.1(2) . . ?
N00Z Zn2 N010 149.6(2) . . ?
N00Z Zn2 N11' 98.5(2) . . ?
N8' Zn2 N11' 148.4(2) . . ?
N9' Zn2 N00Z 109.7(2) . . ?
N9' Zn2 N8' 75.1(2) . . ?
N9' Zn2 N010 100.4(2) . . ?
N9' Zn2 N011 173.1(2) . . ?
N9' Zn2 N11' 73.4(2) . . ?
N010 Zn2 N8' 93.1(2) . . ?
N010 Zn2 N11' 94.4(2) . . ?
N011 Zn2 N00Z 73.8(2) . . ?
N011 Zn2 N8' 99.2(2) . . ?
N011 Zn2 N010 75.8(2) . . ?
N011 Zn2 N11' 112.3(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 H2 0.9500 . ?
C2 N4 1.321(10) . ?
C2 N5 1.341(10) . ?
C2' H2' 0.9500 . ?
C2' N4' 1.338(10) . ?
C2' N5' 1.326(10) . ?
C02B C03F 1.388(11) . ?
C02B C03Q 1.389(11) . ?
C02B P2' 1.839(7) . ?
C02C C02P 1.471(10) . ?
C02C C022 1.413(10) . ?
C02C C040 1.384(11) . ?
C02D H02D 0.9500 . ?
C02D C02J 1.463(10) . ?
C02D N011 1.296(9) . ?
C02J C04B 1.381(11) . ?
C02J N010 1.369(9) . ?
C02N H02N 0.9500 . ?
C02N C02R 1.385(11) . ?
C02N C03E 1.371(11) . ?
C02P H02P 0.9500 . ?
C02P N00V 1.279(9) . ?
C02R H02R 0.9500 . ?
C02R C040 1.375(11) . ?
C03E H03E 0.9500 . ?
C03E C022 1.398(10) . ?
C03F H03F 0.9500 . ?
C03F C04E 1.393(12) . ?
C03G H03G 0.9500 . ?
C03G C04N 1.364(12) . ?
C03G C041 1.372(11) . ?
C03O C04U 1.400(11) . ?
C03O C036 1.380(11) . ?
C03O P2' 1.850(7) . ?
C03Q H03Q 0.9500 . ?
C03Q C052 1.392(11) . ?
C4 C5 1.385(11) . ?
C4 N3 1.393(11) . ?
C4 N4 1.364(9) . ?
C4' C5' 1.387(10) . ?
C4' N3' 1.387(10) . ?
C4' N4' 1.360(10) . ?
C04B H04B 0.9500 . ?
C04B C04N 1.414(11) . ?
C04E H04E 0.9500 . ?
C04E C04Y 1.386(13) . ?
C04K H04A 0.9800 . ?
C04K H04C 0.9800 . ?
C04K H04D 0.9800 . ?
C04K N01B 1.465(8) . ?
C04M H04M 0.9500 . ?
C04M C05F 1.367(14) . ?
C04M C036 1.377(12) . ?
C04N H04N 0.9500 . ?
C04U H04U 0.9500 . ?
C04U C054 1.381(12) . ?
C04Y H04Y 0.9500 . ?
C04Y C052 1.357(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(11) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.396(10) . ?
C05F H05F 0.9500 . ?
C05F C054 1.388(14) . ?
C6 N5 1.352(9) . ?
C6 N6 1.359(10) . ?
C6' N5' 1.341(10) . ?
C6' N6' 1.375(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 N3 1.486(10) . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C7' N3' 1.445(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 N6 1.454(9) . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C8' N6' 1.447(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.460(13) . ?
C9 N2 1.288(11) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.472(11) . ?
C9' N2' 1.288(10) . ?
C10 C11 1.394(13) . ?
C10 N1 1.357(11) . ?
C10' C11' 1.378(11) . ?
C10' N1' 1.361(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(15) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.379(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(14) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.336(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(14) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.409(12) . ?
C14 H14 0.9500 . ?
C14 N1 1.327(11) . ?
C14' H14' 0.9500 . ?
C14' N1' 1.325(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.437(12) . ?
C15 N7 1.280(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.478(10) . ?
C15' N7' 1.282(9) . ?
C16 C17 1.389(12) . ?
C16 C21 1.412(11) . ?
C16' C17' 1.427(10) . ?
C16' C21' 1.413(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(14) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.374(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(13) . ?
C18' H18' 0.9500 . ?
C18' C19' 1.371(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.354(12) . ?
C19' H19' 0.9500 . ?
C19' C20' 1.396(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(12) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.392(10) . ?
C21 P1 1.838(7) . ?
C21' P1' 1.832(7) . ?
C022 P2' 1.827(7) . ?
C22 C23 1.378(12) . ?
C22 C27 1.386(12) . ?
C22 P1 1.826(7) . ?
C22' C23' 1.409(11) . ?
C22' C27' 1.397(10) . ?
C22' P1' 1.832(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(12) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.361(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(15) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.361(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.352(15) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.395(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(12) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.378(12) . ?
C27 H27 0.9500 . ?
C27' H27' 0.9500 . ?
C28 C29 1.389(11) . ?
C28 C33 1.397(11) . ?
C28 P1 1.830(7) . ?
C28' C29' 1.394(10) . ?
C28' C33' 1.413(10) . ?
C28' P1' 1.827(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(13) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.382(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.403(15) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.382(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(14) . ?
C31' H31' 0.9500 . ?
C31' C32' 1.361(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(12) . ?
C32' H32' 0.9500 . ?
C32' C33' 1.388(11) . ?
C33 H33 0.9500 . ?
C33' H33' 0.9500 . ?
C34 H34 0.9500 . ?
C34 N11' 1.323(9) . ?
C34 N12' 1.351(9) . ?
C34' H34' 0.9500 . ?
C34' N00Z 1.335(9) . ?
C34' N01A 1.325(9) . ?
C35 C36 1.372(10) . ?
C35 N10' 1.363(10) . ?
C35 N11' 1.372(9) . ?
C35' C36' 1.402(10) . ?
C35' N00X 1.373(9) . ?
C35' N01A 1.342(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(10) . ?
C036 H036 0.9500 . ?
C36' H36' 0.9500 . ?
C36' C37' 1.364(10) . ?
C37 N12' 1.366(9) . ?
C37 N13' 1.358(10) . ?
C37' N00Z 1.358(9) . ?
C37' N01B 1.394(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 N10' 1.472(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 N13' 1.50(2) . ?
C040 H040 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 N13' 1.49(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.470(11) . ?
C41 N9' 1.266(10) . ?
C041 H041 0.9500 . ?
C041 N010 1.319(9) . ?
C42 C43 1.366(13) . ?
C42 N8' 1.355(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.347(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(14) . ?
C045 H04F 0.9800 . ?
C045 H04G 0.9800 . ?
C045 H04H 0.9800 . ?
C045 N00X 1.473(9) . ?
C46 H46 0.9500 . ?
C46 N8' 1.333(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.439(11) . ?
C47 N14' 1.298(9) . ?
C48 C49 1.388(10) . ?
C48 C53 1.399(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(11) . ?
C052 H052 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.406(11) . ?
C53 P2 1.816(7) . ?
C054 H054 0.9500 . ?
C54 C55 1.391(12) . ?
C54 C59 1.405(11) . ?
C54 P2 1.810(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.367(16) . ?
C58 H58 0.9500 . ?
C58 C59 1.379(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(12) . ?
C60 C65 1.404(11) . ?
C60 P2 1.821(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.369(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.400(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.415(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.57(3) . ?
C66 N16 1.08(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.58(3) . ?
C68 N15 1.11(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 Cl7 1.778(16) . ?
C70 Cl8 1.835(18) . ?
C71 F10 1.290(13) . ?
C71 F11 1.311(13) . ?
C71 F12 1.331(13) . ?
C71 S3 1.852(12) . ?
C72 F7 1.33(2) . ?
C72 F8 1.306(18) . ?
C72 F9 1.324(17) . ?
C72 S2 1.828(18) . ?
C73 F7A 1.25(4) . ?
C73 F8A 1.23(3) . ?
C73 F9A 1.37(4) . ?
C73 S2A 1.88(3) . ?
C74 F3 1.15(19) . ?
C74 F4 1.48(15) . ?
C74 F5 1.31(17) . ?
C74 S6 1.82(2) . ?
C75 F3A 1.18(14) . ?
C75 F4A 1.49(9) . ?
C75 F5A 1.37(13) . ?
C75 S6A 1.82(2) . ?
C76 F13 1.311(12) . ?
C76 F14 1.313(12) . ?
C76 F15 1.301(12) . ?
C76 S4 1.825(19) . ?
C77 F13A 1.29(3) . ?
C77 F14A 1.30(3) . ?
C77 F15A 1.28(3) . ?
C77 S4A 1.823(19) . ?
C78 F1 1.26(3) . ?
C78 F2 1.41(4) . ?
C78 F6 1.37(3) . ?
C78 S1 1.791(17) . ?
C79 F1A 1.357(19) . ?
C79 F2A 1.342(19) . ?
C79 F6A 1.341(19) . ?
C79 S1A 1.798(19) . ?
C80 C81 1.412(19) . ?
C80 N17 1.141(14) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 F22 1.317(14) . ?
C82 F23 1.298(15) . ?
C82 F24 1.308(13) . ?
C82 S5 1.821(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 Cl9 1.783(17) . ?
C83 Cl10 1.750(14) . ?
C84 F16 1.337(10) . ?
C84 F17 1.333(11) . ?
C84 F18 1.337(12) . ?
C84 S7 1.813(10) . ?
C85 F19 1.388(17) . ?
C85 F20 1.289(16) . ?
C85 F21 1.401(18) . ?
C85 S8 1.774(12) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 Cl5 1.662(17) . ?
C86 Cl6 1.623(17) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 Cl3 1.785(17) . ?
C87 Cl4 1.720(19) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 Cl1 1.725(19) . ?
C88 Cl2 1.729(18) . ?
C89 C90 1.489(17) . ?
C89 N19 1.093(16) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.472(16) . ?
C92 N18 1.110(14) . ?
N00V N00X 1.365(8) . ?
N00Z Zn2 2.126(6) . ?
N1 Zn1 2.164(7) . ?
N1' Zn1 2.163(6) . ?
N01B N011 1.353(8) . ?
N2 N3 1.353(9) . ?
N2 Zn1 2.107(6) . ?
N2' N3' 1.376(9) . ?
N2' Zn1 2.104(6) . ?
N4 Zn1 2.183(6) . ?
N4' Zn1 2.135(6) . ?
N5 Pd1 2.103(6) . ?
N6 N7 1.413(9) . ?
N6' N7' 1.373(9) . ?
N7 Pd1 2.077(5) . ?
N8' Zn2 2.155(6) . ?
N9' N10' 1.375(8) . ?
N9' Zn2 2.104(5) . ?
N010 Zn2 2.152(6) . ?
N011 Zn2 2.108(5) . ?
N11' Zn2 2.179(6) . ?
N12' Pd2 2.112(5) . ?
N13' N14' 1.400(9) . ?
N14' Pd2 2.077(5) . ?
O1 S1 1.417(19) . ?
O1A S1A 1.50(2) . ?
O2 S1 1.403(17) . ?
O2A S1A 1.51(2) . ?
O3 S1 1.468(19) . ?
O3A S1A 1.484(17) . ?
O4 S2 1.46(3) . ?
O4A S2A 1.33(4) . ?
O5 S2 1.53(2) . ?
O5A S2A 1.37(3) . ?
O6 S2 1.44(2) . ?
O6A S2A 1.45(3) . ?
O7 S6 1.423(17) . ?
O7A S6A 1.446(15) . ?
O8 S6 1.424(18) . ?
O8A S6A 1.42(3) . ?
O9 S6 1.431(12) . ?
O9A S6A 1.421(18) . ?
O10 S4 1.421(15) . ?
O10A S4A 1.37(3) . ?
O11 S3 1.430(7) . ?
O12 S3 1.433(7) . ?
O13 S3 1.411(7) . ?
O14 S4 1.414(13) . ?
O14A S4A 1.39(3) . ?
O15 S4 1.426(13) . ?
O15A S4A 1.37(3) . ?
O17 S7 1.430(6) . ?
O18 S7 1.431(6) . ?
O19 S7 1.432(7) . ?
O20 S8 1.534(14) . ?
O21 S8 1.536(15) . ?
O22 S8 1.359(12) . ?
O23 S5 1.434(10) . ?
O24 S5 1.427(8) . ?
O25 S5 1.431(9) . ?
P1 Pd1 2.247(2) . ?
P1' Pd2 2.3155(17) . ?
P2 Pd2 2.2388(19) . ?
P2' Pd1 2.2839(17) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C02B C03F C04E C04Y 0.8(13) . . . . ?
C02B C03Q C052 C04Y 1.9(13) . . . . ?
C02C C02P N00V N00X 174.8(7) . . . . ?
C02C C022 P2' C02B -30.5(7) . . . . ?
C02C C022 P2' C03O -143.4(6) . . . . ?
C02C C022 P2' Pd1 91.2(6) . . . . ?
C02D C02J C04B C04N 176.4(8) . . . . ?
C02D C02J N010 C041 -177.0(7) . . . . ?
C02D C02J N010 Zn2 -2.1(8) . . . . ?
C02J C02D N011 N01B 176.6(6) . . . . ?
C02J C02D N011 Zn2 -1.6(9) . . . . ?
C02J C04B C04N C03G 0.7(13) . . . . ?
C02N C02R C040 C02C -0.2(14) . . . . ?
C02N C03E C022 C02C 1.7(12) . . . . ?
C02N C03E C022 P2' -174.4(6) . . . . ?
C02P C02C C022 C03E 169.3(7) . . . . ?
C02P C02C C022 P2' -14.9(10) . . . . ?
C02P C02C C040 C02R -170.3(8) . . . . ?
C02P N00V N00X C35' 175.1(7) . . . . ?
C02P N00V N00X C045 -5.8(12) . . . . ?
C02R C02N C03E C022 1.7(13) . . . . ?
C03E C02N C02R C040 -2.5(13) . . . . ?
C03E C022 P2' C02B 145.4(6) . . . . ?
C03E C022 P2' C03O 32.5(6) . . . . ?
C03E C022 P2' Pd1 -92.8(6) . . . . ?
C03F C02B C03Q C052 0.9(12) . . . . ?
C03F C02B P2' C03O -131.8(6) . . . . ?
C03F C02B P2' C022 118.8(6) . . . . ?
C03F C02B P2' Pd1 -15.4(7) . . . . ?
C03F C04E C04Y C052 2.0(14) . . . . ?
C03G C041 N010 C02J 0.2(12) . . . . ?
C03G C041 N010 Zn2 -173.9(7) . . . . ?
C03O C04U C054 C05F 2.5(14) . . . . ?
C03Q C02B C03F C04E -2.2(12) . . . . ?
C03Q C02B P2' C03O 48.2(7) . . . . ?
C03Q C02B P2' C022 -61.2(7) . . . . ?
C03Q C02B P2' Pd1 164.5(6) . . . . ?
C4 C5 C6 N5 1.2(11) . . . . ?
C4 C5 C6 N6 -177.9(6) . . . . ?
C4' C5' C6' N5' 3.5(13) . . . . ?
C4' C5' C6' N6' -175.6(8) . . . . ?
C04B C02J N010 C041 -0.4(12) . . . . ?
C04B C02J N010 Zn2 174.6(6) . . . . ?
C04E C04Y C052 C03Q -3.4(14) . . . . ?
C04K N01B N011 C02D 2.6(11) . . . . ?
C04K N01B N011 Zn2 -179.2(5) . . . . ?
C04M C05F C054 C04U -3.4(15) . . . . ?
C04N C03G C041 N010 0.4(14) . . . . ?
C04U C03O C036 C04M -3.3(13) . . . . ?
C04U C03O P2' C02B -65.3(7) . . . . ?
C04U C03O P2' C022 45.9(7) . . . . ?
C04U C03O P2' Pd1 -178.8(6) . . . . ?
C5 C4 N3 C7 5.5(13) . . . . ?
C5 C4 N3 N2 -175.5(7) . . . . ?
C5 C4 N4 C2 -1.3(10) . . . . ?
C5 C4 N4 Zn1 -179.5(5) . . . . ?
C5 C6 N5 C2 -3.3(10) . . . . ?
C5 C6 N5 Pd1 173.6(5) . . . . ?
C5 C6 N6 C8 13.6(11) . . . . ?
C5 C6 N6 N7 -161.3(6) . . . . ?
C5' C4' N3' C7' -1.0(14) . . . . ?
C5' C4' N3' N2' 171.1(8) . . . . ?
C5' C4' N4' C2' 1.2(12) . . . . ?
C5' C4' N4' Zn1 -169.3(7) . . . . ?
C5' C6' N5' C2' -0.4(12) . . . . ?
C5' C6' N6' C8' 177.7(8) . . . . ?
C5' C6' N6' N7' -5.5(11) . . . . ?
C05F C04M C036 C03O 2.5(15) . . . . ?
C6 N6 N7 C15 159.8(6) . . . . ?
C6 N6 N7 Pd1 -21.6(7) . . . . ?
C6' N6' N7' C15' 177.3(7) . . . . ?
C8 N6 N7 C15 -15.1(9) . . . . ?
C8 N6 N7 Pd1 163.5(5) . . . . ?
C8' N6' N7' C15' -5.9(11) . . . . ?
C9 C10 C11 C12 -178.1(9) . . . . ?
C9 C10 N1 C14 178.9(8) . . . . ?
C9 C10 N1 Zn1 3.9(9) . . . . ?
C9 N2 N3 C4 175.7(8) . . . . ?
C9 N2 N3 C7 -5.3(13) . . . . ?
C9' C10' C11' C12' 178.9(9) . . . . ?
C9' C10' N1' C14' -179.1(8) . . . . ?
C9' C10' N1' Zn1 -5.3(9) . . . . ?
C9' N2' N3' C4' -172.4(8) . . . . ?
C9' N2' N3' C7' -0.1(13) . . . . ?
C10 C9 N2 N3 179.2(7) . . . . ?
C10 C9 N2 Zn1 3.5(10) . . . . ?
C10 C11 C12 C13 -1.6(16) . . . . ?
C10' C9' N2' N3' 177.0(7) . . . . ?
C10' C9' N2' Zn1 0.3(10) . . . . ?
C10' C11' C12' C13' 1.3(16) . . . . ?
C11 C10 N1 C14 -0.6(13) . . . . ?
C11 C10 N1 Zn1 -175.6(7) . . . . ?
C11 C12 C13 C14 1.1(16) . . . . ?
C11' C10' N1' C14' 1.3(13) . . . . ?
C11' C10' N1' Zn1 175.1(7) . . . . ?
C11' C12' C13' C14' -0.9(17) . . . . ?
C12 C13 C14 N1 -0.3(16) . . . . ?
C12' C13' C14' N1' 0.7(16) . . . . ?
C13 C14 N1 C10 0.0(14) . . . . ?
C13 C14 N1 Zn1 174.2(7) . . . . ?
C13' C14' N1' C10' -0.8(13) . . . . ?
C13' C14' N1' Zn1 -173.6(7) . . . . ?
C15 C16 C17 C18 178.6(9) . . . . ?
C15 C16 C21 C20 -179.8(8) . . . . ?
C15 C16 C21 P1 -3.3(12) . . . . ?
C15' C16' C17' C18' -175.0(7) . . . . ?
C15' C16' C21' C20' 173.8(7) . . . . ?
C15' C16' C21' P1' -12.7(10) . . . . ?
C16 C15 N7 N6 -179.7(7) . . . . ?
C16 C15 N7 Pd1 2.2(12) . . . . ?
C16 C17 C18 C19 3.7(16) . . . . ?
C16 C21 P1 C22 129.9(7) . . . . ?
C16 C21 P1 C28 -113.9(7) . . . . ?
C16 C21 P1 Pd1 10.4(8) . . . . ?
C16' C15' N7' N6' 176.0(7) . . . . ?
C16' C17' C18' C19' -1.2(13) . . . . ?
C16' C21' P1' C22' -153.4(6) . . . . ?
C16' C21' P1' C28' -39.6(7) . . . . ?
C16' C21' P1' Pd2 87.4(6) . . . . ?
C17 C16 C21 C20 3.7(12) . . . . ?
C17 C16 C21 P1 -179.9(7) . . . . ?
C17 C18 C19 C20 -2.2(15) . . . . ?
C17' C16' C21' C20' -5.2(11) . . . . ?
C17' C16' C21' P1' 168.3(6) . . . . ?
C17' C18' C19' C20' -0.4(13) . . . . ?
C18 C19 C20 C21 1.6(14) . . . . ?
C18' C19' C20' C21' -1.0(12) . . . . ?
C19 C20 C21 C16 -2.4(13) . . . . ?
C19 C20 C21 P1 -179.2(7) . . . . ?
C19' C20' C21' C16' 3.8(11) . . . . ?
C19' C20' C21' P1' -170.0(6) . . . . ?
C20 C21 P1 C22 -53.5(7) . . . . ?
C20 C21 P1 C28 62.7(7) . . . . ?
C20 C21 P1 Pd1 -173.0(6) . . . . ?
C20' C21' P1' C22' 20.1(6) . . . . ?
C20' C21' P1' C28' 133.9(6) . . . . ?
C20' C21' P1' Pd2 -99.0(6) . . . . ?
C21 C16 C17 C18 -4.4(14) . . . . ?
C21' C16' C17' C18' 4.0(12) . . . . ?
C022 C02C C02P N00V 150.4(7) . . . . ?
C022 C02C C040 C02R 3.6(12) . . . . ?
C22 C23 C24 C25 0.3(14) . . . . ?
C22' C23' C24' C25' -1.0(15) . . . . ?
C23 C22 C27 C26 2.4(12) . . . . ?
C23 C22 P1 C21 85.3(7) . . . . ?
C23 C22 P1 C28 -23.2(8) . . . . ?
C23 C22 P1 Pd1 -156.1(6) . . . . ?
C23 C24 C25 C26 2.4(15) . . . . ?
C23' C22' C27' C26' -0.1(12) . . . . ?
C23' C22' P1' C21' -112.0(6) . . . . ?
C23' C22' P1' C28' 141.0(6) . . . . ?
C23' C22' P1' Pd2 25.7(7) . . . . ?
C23' C24' C25' C26' 0.0(16) . . . . ?
C24 C25 C26 C27 -2.6(15) . . . . ?
C24' C25' C26' C27' 0.9(15) . . . . ?
C25 C26 C27 C22 0.2(14) . . . . ?
C25' C26' C27' C22' -0.8(13) . . . . ?
C27 C22 C23 C24 -2.6(12) . . . . ?
C27 C22 P1 C21 -91.2(6) . . . . ?
C27 C22 P1 C28 160.3(6) . . . . ?
C27 C22 P1 Pd1 27.4(6) . . . . ?
C27' C22' C23' C24' 1.0(13) . . . . ?
C27' C22' P1' C21' 64.7(7) . . . . ?
C27' C22' P1' C28' -42.3(7) . . . . ?
C27' C22' P1' Pd2 -157.6(6) . . . . ?
C28 C29 C30 C31 0.6(15) . . . . ?
C28' C29' C30' C31' 0.8(12) . . . . ?
C29 C28 C33 C32 -0.4(12) . . . . ?
C29 C28 P1 C21 54.3(7) . . . . ?
C29 C28 P1 C22 163.3(6) . . . . ?
C29 C28 P1 Pd1 -66.1(7) . . . . ?
C29 C30 C31 C32 -2.2(15) . . . . ?
C29' C28' C33' C32' 1.8(11) . . . . ?
C29' C28' P1' C21' 132.8(6) . . . . ?
C29' C28' P1' C22' -119.9(6) . . . . ?
C29' C28' P1' Pd2 -8.1(7) . . . . ?
C29' C30' C31' C32' 0.2(12) . . . . ?
C30 C31 C32 C33 2.4(14) . . . . ?
C30' C31' C32' C33' -0.2(13) . . . . ?
C31 C32 C33 C28 -1.1(13) . . . . ?
C31' C32' C33' C28' -0.8(12) . . . . ?
C33 C28 C29 C30 0.6(14) . . . . ?
C33 C28 P1 C21 -126.6(7) . . . . ?
C33 C28 P1 C22 -17.6(8) . . . . ?
C33 C28 P1 Pd1 113.0(7) . . . . ?
C33' C28' C29' C30' -1.7(11) . . . . ?
C33' C28' P1' C21' -41.3(7) . . . . ?
C33' C28' P1' C22' 66.1(7) . . . . ?
C33' C28' P1' Pd2 177.9(5) . . . . ?
C35 C36 C37 N12' 2.4(10) . . . . ?
C35 C36 C37 N13' 178.8(7) . . . . ?
C35' C36' C37' N00Z -4.2(11) . . . . ?
C35' C36' C37' N01B 177.2(7) . . . . ?
C36 C35 N10' C38 3.9(11) . . . . ?
C36 C35 N10' N9' -179.4(6) . . . . ?
C36 C35 N11' C34 -1.0(9) . . . . ?
C36 C35 N11' Zn2 178.8(5) . . . . ?
C36 C37 N12' C34 -2.3(9) . . . . ?
C36 C37 N12' Pd2 -174.9(5) . . . . ?
C36 C37 N13' C39 -5(4) . . . . ?
C36 C37 N13' C40 31(4) . . . . ?
C36 C37 N13' N14' -176.9(7) . . . . ?
C036 C03O C04U C054 0.8(12) . . . . ?
C036 C03O P2' C02B 116.4(7) . . . . ?
C036 C03O P2' C022 -132.4(6) . . . . ?
C036 C03O P2' Pd1 3.0(7) . . . . ?
C036 C04M C05F C054 0.9(16) . . . . ?
C36' C35' N00X C045 172.6(8) . . . . ?
C36' C35' N00X N00V -8.2(10) . . . . ?
C36' C35' N01A C34' 0.9(11) . . . . ?
C36' C37' N00Z C34' 2.9(11) . . . . ?
C36' C37' N00Z Zn2 -166.1(6) . . . . ?
C36' C37' N01B C04K -7.8(12) . . . . ?
C36' C37' N01B N011 166.8(7) . . . . ?
C37 N13' N14' C47 169.5(7) . . . . ?
C37 N13' N14' Pd2 -8.1(9) . . . . ?
C37' N01B N011 C02D -172.3(7) . . . . ?
C37' N01B N011 Zn2 5.9(8) . . . . ?
C39 N13' N14' C47 -3(3) . . . . ?
C39 N13' N14' Pd2 179(3) . . . . ?
C040 C02C C02P N00V -36.1(11) . . . . ?
C040 C02C C022 C03E -4.3(11) . . . . ?
C040 C02C C022 P2' 171.6(6) . . . . ?
C40 N13' N14' C47 -39(4) . . . . ?
C40 N13' N14' Pd2 144(4) . . . . ?
C41 C42 C43 C44 -175.7(11) . . . . ?
C41 C42 N8' C46 175.9(8) . . . . ?
C41 C42 N8' Zn2 -3.6(9) . . . . ?
C41 N9' N10' C35 -173.9(7) . . . . ?
C41 N9' N10' C38 3.0(11) . . . . ?
C041 C03G C04N C04B -0.9(14) . . . . ?
C42 C41 N9' N10' -176.6(7) . . . . ?
C42 C41 N9' Zn2 9.9(10) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C42 N8' C46 -2.0(14) . . . . ?
C43 C42 N8' Zn2 178.5(9) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C44 C45 C46 N8' 3.2(19) . . . . ?
C45 C46 N8' C42 -0.7(14) . . . . ?
C45 C46 N8' Zn2 178.7(8) . . . . ?
C47 C48 C49 C50 177.8(8) . . . . ?
C47 C48 C53 C52 -179.1(7) . . . . ?
C47 C48 C53 P2 -9.3(11) . . . . ?
C48 C47 N14' N13' 179.5(7) . . . . ?
C48 C47 N14' Pd2 -3.5(12) . . . . ?
C48 C49 C50 C51 1.7(13) . . . . ?
C48 C53 P2 C54 151.5(6) . . . . ?
C48 C53 P2 C60 -91.2(7) . . . . ?
C48 C53 P2 Pd2 24.9(7) . . . . ?
C49 C48 C53 C52 -0.4(11) . . . . ?
C49 C48 C53 P2 169.4(6) . . . . ?
C49 C50 C51 C52 -0.9(14) . . . . ?
C50 C51 C52 C53 -0.5(15) . . . . ?
C51 C52 C53 C48 1.1(13) . . . . ?
C51 C52 C53 P2 -169.3(7) . . . . ?
C52 C53 P2 C54 -38.6(7) . . . . ?
C52 C53 P2 C60 78.6(7) . . . . ?
C52 C53 P2 Pd2 -165.2(6) . . . . ?
C53 C48 C49 C50 -1.1(12) . . . . ?
C54 C55 C56 C57 -0.4(14) . . . . ?
C55 C54 C59 C58 -1.3(12) . . . . ?
C55 C54 P2 C53 -56.9(7) . . . . ?
C55 C54 P2 C60 -165.0(6) . . . . ?
C55 C54 P2 Pd2 66.0(7) . . . . ?
C55 C56 C57 C58 0.2(14) . . . . ?
C56 C57 C58 C59 -0.6(14) . . . . ?
C57 C58 C59 C54 1.1(13) . . . . ?
C59 C54 C55 C56 0.9(13) . . . . ?
C59 C54 P2 C53 123.8(7) . . . . ?
C59 C54 P2 C60 15.8(8) . . . . ?
C59 C54 P2 Pd2 -113.2(6) . . . . ?
C60 C61 C62 C63 -1.2(14) . . . . ?
C61 C60 C65 C64 0.6(11) . . . . ?
C61 C60 P2 C53 -72.3(7) . . . . ?
C61 C60 P2 C54 37.5(7) . . . . ?
C61 C60 P2 Pd2 170.2(6) . . . . ?
C61 C62 C63 C64 -0.4(14) . . . . ?
C62 C63 C64 C65 2.1(13) . . . . ?
C63 C64 C65 C60 -2.2(11) . . . . ?
C65 C60 C61 C62 1.1(12) . . . . ?
C65 C60 P2 C53 96.4(6) . . . . ?
C65 C60 P2 C54 -153.9(5) . . . . ?
C65 C60 P2 Pd2 -21.2(6) . . . . ?
F1 C78 S1 O1 -61(3) . . . . ?
F1 C78 S1 O2 62(3) . . . . ?
F1 C78 S1 O3 -177(3) . . . . ?
F1A C79 S1A O1A -178(2) . . . . ?
F1A C79 S1A O2A -58(2) . . . . ?
F1A C79 S1A O3A 59(2) . . . . ?
F2 C78 S1 O1 177(2) . . . . ?
F2 C78 S1 O2 -60(2) . . . . ?
F2 C78 S1 O3 61(2) . . . . ?
F2A C79 S1A O1A 66(2) . . . . ?
F2A C79 S1A O2A -174(2) . . . . ?
F2A C79 S1A O3A -56.9(19) . . . . ?
F3 C74 S6 O7 51(11) . . . . ?
F3 C74 S6 O8 -177(9) . . . . ?
F3 C74 S6 O9 -63(11) . . . . ?
F3A C75 S6A O7A -69(6) . . . . ?
F3A C75 S6A O8A 49(7) . . . . ?
F3A C75 S6A O9A 174(5) . . . . ?
F4 C74 S6 O7 -71(10) . . . . ?
F4 C74 S6 O8 61(10) . . . . ?
F4 C74 S6 O9 176(9) . . . . ?
F4A C75 S6A O7A 176(6) . . . . ?
F4A C75 S6A O8A -67(8) . . . . ?
F4A C75 S6A O9A 59(8) . . . . ?
F5 C74 S6 O7 -171(10) . . . . ?
F5 C74 S6 O8 -39(12) . . . . ?
F5 C74 S6 O9 76(11) . . . . ?
F5A C75 S6A O7A 80(6) . . . . ?
F5A C75 S6A O8A -162(5) . . . . ?
F5A C75 S6A O9A -36(6) . . . . ?
F6 C78 S1 O1 70(3) . . . . ?
F6 C78 S1 O2 -168(2) . . . . ?
F6 C78 S1 O3 -47(3) . . . . ?
F6A C79 S1A O1A -55(2) . . . . ?
F6A C79 S1A O2A 64(2) . . . . ?
F6A C79 S1A O3A -178.6(19) . . . . ?
F7 C72 S2 O4 -50.5(14) . . . . ?
F7 C72 S2 O5 67.7(16) . . . . ?
F7 C72 S2 O6 -173.1(16) . . . . ?
F7A C73 S2A O4A -61(3) . . . . ?
F7A C73 S2A O5A 64(3) . . . . ?
F7A C73 S2A O6A -175(3) . . . . ?
F8 C72 S2 O4 -169.0(13) . . . . ?
F8 C72 S2 O5 -50.8(16) . . . . ?
F8 C72 S2 O6 68.4(16) . . . . ?
F8A C73 S2A O4A 170(2) . . . . ?
F8A C73 S2A O5A -65(2) . . . . ?
F8A C73 S2A O6A 56(3) . . . . ?
F9 C72 S2 O4 70.7(14) . . . . ?
F9 C72 S2 O5 -171.1(15) . . . . ?
F9 C72 S2 O6 -52.0(17) . . . . ?
F9A C73 S2A O4A 53(3) . . . . ?
F9A C73 S2A O5A 178(2) . . . . ?
F9A C73 S2A O6A -61(2) . . . . ?
F10 C71 S3 O11 63.7(9) . . . . ?
F10 C71 S3 O12 -180.0(8) . . . . ?
F10 C71 S3 O13 -56.2(10) . . . . ?
F11 C71 S3 O11 -63.4(9) . . . . ?
F11 C71 S3 O12 53.0(10) . . . . ?
F11 C71 S3 O13 176.8(9) . . . . ?
F12 C71 S3 O11 179.5(8) . . . . ?
F12 C71 S3 O12 -64.1(9) . . . . ?
F12 C71 S3 O13 59.7(10) . . . . ?
F13 C76 S4 O10 -71.0(18) . . . . ?
F13 C76 S4 O14 49.1(15) . . . . ?
F13 C76 S4 O15 176.5(13) . . . . ?
F13A C77 S4A O10A -54(3) . . . . ?
F13A C77 S4A O14A 61(3) . . . . ?
F13A C77 S4A O15A 178(3) . . . . ?
F14 C76 S4 O10 172.2(16) . . . . ?
F14 C76 S4 O14 -67.7(13) . . . . ?
F14 C76 S4 O15 59.6(13) . . . . ?
F14A C77 S4A O10A -169(2) . . . . ?
F14A C77 S4A O14A -54(3) . . . . ?
F14A C77 S4A O15A 63(3) . . . . ?
F15 C76 S4 O10 58.5(18) . . . . ?
F15 C76 S4 O14 178.5(14) . . . . ?
F15 C76 S4 O15 -54.1(14) . . . . ?
F15A C77 S4A O10A 69(3) . . . . ?
F15A C77 S4A O14A -175(3) . . . . ?
F15A C77 S4A O15A -59(3) . . . . ?
F16 C84 S7 O17 179.6(6) . . . . ?
F16 C84 S7 O18 -60.5(8) . . . . ?
F16 C84 S7 O19 58.4(7) . . . . ?
F17 C84 S7 O17 60.0(8) . . . . ?
F17 C84 S7 O18 179.9(7) . . . . ?
F17 C84 S7 O19 -61.2(8) . . . . ?
F18 C84 S7 O17 -59.5(7) . . . . ?
F18 C84 S7 O18 60.5(7) . . . . ?
F18 C84 S7 O19 179.3(6) . . . . ?
F19 C85 S8 O20 61.9(15) . . . . ?
F19 C85 S8 O21 -53.9(15) . . . . ?
F19 C85 S8 O22 -174.6(13) . . . . ?
F20 C85 S8 O20 -60.0(14) . . . . ?
F20 C85 S8 O21 -175.8(12) . . . . ?
F20 C85 S8 O22 63.5(14) . . . . ?
F21 C85 S8 O20 177.8(13) . . . . ?
F21 C85 S8 O21 62.0(13) . . . . ?
F21 C85 S8 O22 -58.7(14) . . . . ?
F22 C82 S5 O23 55.1(10) . . . . ?
F22 C82 S5 O24 -65.0(10) . . . . ?
F22 C82 S5 O25 173.9(9) . . . . ?
F23 C82 S5 O23 175.2(10) . . . . ?
F23 C82 S5 O24 55.1(10) . . . . ?
F23 C82 S5 O25 -65.9(10) . . . . ?
F24 C82 S5 O23 -62.5(11) . . . . ?
F24 C82 S5 O24 177.4(9) . . . . ?
F24 C82 S5 O25 56.3(11) . . . . ?
N00X C35' C36' C37' -177.3(7) . . . . ?
N00X C35' N01A C34' -179.6(7) . . . . ?
N00Z C34' N01A C35' -2.4(12) . . . . ?
N00Z C37' N01B C04K 173.4(7) . . . . ?
N00Z C37' N01B N011 -11.9(9) . . . . ?
N1 C10 C11 C12 1.4(15) . . . . ?
N1' C10' C11' C12' -1.6(15) . . . . ?
N01A C34' N00Z C37' 0.6(12) . . . . ?
N01A C34' N00Z Zn2 168.3(6) . . . . ?
N01A C35' C36' C37' 2.2(11) . . . . ?
N01A C35' N00X C045 -6.9(11) . . . . ?
N01A C35' N00X N00V 172.2(7) . . . . ?
N01B C37' N00Z C34' -178.4(6) . . . . ?
N01B C37' N00Z Zn2 12.6(8) . . . . ?
N2 C9 C10 C11 174.6(9) . . . . ?
N2 C9 C10 N1 -4.9(12) . . . . ?
N2' C9' C10' C11' -177.0(9) . . . . ?
N2' C9' C10' N1' 3.5(11) . . . . ?
N3 C4 C5 C6 -177.1(7) . . . . ?
N3 C4 N4 C2 177.1(6) . . . . ?
N3 C4 N4 Zn1 -1.1(8) . . . . ?
N3' C4' C5' C6' 173.6(8) . . . . ?
N3' C4' N4' C2' -176.5(8) . . . . ?
N3' C4' N4' Zn1 13.0(10) . . . . ?
N4 C2 N5 C6 3.4(11) . . . . ?
N4 C2 N5 Pd1 -172.9(5) . . . . ?
N4 C4 C5 C6 1.2(11) . . . . ?
N4 C4 N3 C7 -172.9(8) . . . . ?
N4 C4 N3 N2 6.0(10) . . . . ?
N4' C2' N5' C6' -2.9(13) . . . . ?
N4' C4' C5' C6' -3.9(12) . . . . ?
N4' C4' N3' C7' 176.7(9) . . . . ?
N4' C4' N3' N2' -11.2(11) . . . . ?
N5 C2 N4 C4 -1.1(11) . . . . ?
N5 C2 N4 Zn1 176.9(5) . . . . ?
N5 C6 N6 C8 -165.5(7) . . . . ?
N5 C6 N6 N7 19.6(9) . . . . ?
N5' C2' N4' C4' 2.5(13) . . . . ?
N5' C2' N4' Zn1 171.7(7) . . . . ?
N5' C6' N6' C8' -1.5(12) . . . . ?
N5' C6' N6' N7' 175.4(7) . . . . ?
N6 C6 N5 C2 175.8(6) . . . . ?
N6 C6 N5 Pd1 -7.2(8) . . . . ?
N6' C6' N5' C2' 178.7(7) . . . . ?
N7 C15 C16 C17 172.0(8) . . . . ?
N7 C15 C16 C21 -4.5(14) . . . . ?
N7' C15' C16' C17' -26.2(11) . . . . ?
N7' C15' C16' C21' 154.8(7) . . . . ?
N8' C42 C43 C44 2.1(18) . . . . ?
N9' C41 C42 C43 174.1(9) . . . . ?
N9' C41 C42 N8' -3.9(11) . . . . ?
N010 C02J C04B C04N -0.1(12) . . . . ?
N10' C35 C36 C37 -179.3(6) . . . . ?
N10' C35 N11' C34 177.7(6) . . . . ?
N10' C35 N11' Zn2 -2.5(7) . . . . ?
N011 C02D C02J C04B -174.2(8) . . . . ?
N011 C02D C02J N010 2.5(10) . . . . ?
N11' C34 N12' C37 0.5(10) . . . . ?
N11' C34 N12' Pd2 171.5(5) . . . . ?
N11' C35 C36 C37 -0.6(10) . . . . ?
N11' C35 N10' C38 -174.8(7) . . . . ?
N11' C35 N10' N9' 1.8(9) . . . . ?
N12' C34 N11' C35 1.2(10) . . . . ?
N12' C34 N11' Zn2 -178.6(5) . . . . ?
N12' C37 N13' C39 172(4) . . . . ?
N12' C37 N13' C40 -153(4) . . . . ?
N12' C37 N13' N14' -0.3(10) . . . . ?
N13' C37 N12' C34 -178.8(6) . . . . ?
N13' C37 N12' Pd2 8.5(8) . . . . ?
N14' C47 C48 C49 176.6(8) . . . . ?
N14' C47 C48 C53 -4.6(13) . . . . ?
P1 C22 C23 C24 -179.0(6) . . . . ?
P1 C22 C27 C26 179.2(7) . . . . ?
P1 C28 C29 C30 179.8(8) . . . . ?
P1 C28 C33 C32 -179.4(6) . . . . ?
P1' C22' C23' C24' 177.9(8) . . . . ?
P1' C22' C27' C26' -176.8(7) . . . . ?
P1' C28' C29' C30' -175.9(6) . . . . ?
P1' C28' C33' C32' 175.8(6) . . . . ?
P2 C54 C55 C56 -178.4(7) . . . . ?
P2 C54 C59 C58 177.9(6) . . . . ?
P2 C60 C61 C62 169.1(6) . . . . ?
P2 C60 C65 C64 -168.3(6) . . . . ?
P2' C02B C03F C04E 177.8(6) . . . . ?
P2' C02B C03Q C052 -179.1(6) . . . . ?
P2' C03O C04U C054 -177.4(7) . . . . ?
P2' C03O C036 C04M 174.9(7) . . . . ?
Zn1 N2 N3 C4 -8.6(9) . . . . ?
Zn1 N2 N3 C7 170.4(7) . . . . ?
Zn1 N2' N3' C4' 4.3(9) . . . . ?
Zn1 N2' N3' C7' 176.7(7) . . . . ?
Zn2 N9' N10' C35 -0.3(8) . . . . ?
Zn2 N9' N10' C38 176.6(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.063 -0.093 0.396 209.6 71.8 '1 DCM,1 MeCN'
2 -0.063 0.093 0.604 209.6 72.5 '1 DCM,1 MeCN'
3 0.054 0.049 0.155 10.5 2.0 ?
4 -0.063 0.407 0.104 209.6 72.6 '1 DCM,1 MeCN'
5 0.054 0.451 0.655 10.5 2.0 ?
6 0.063 0.593 0.896 209.6 71.7 '1 DCM,1 MeCN'
7 -0.054 0.549 0.345 10.5 1.8 ?
8 -0.054 0.951 0.845 10.5 1.9 ?
9 0.476 0.716 0.704 38.9 2.0 ?
10 0.476 0.784 0.204 38.9 1.6 ?
11 0.524 0.216 0.796 38.9 1.6 ?
12 0.524 0.284 0.296 38.9 1.6 ?
