# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_citronellal@MMFinWater
_database_code_depnum_ccdc_archive 'CCDC 2076031'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C42 H42 Cl6 N6 Pd3), 2.63(O), 0.75(C10 H18 O)'
_chemical_formula_sum            'C91.52 H97.53 Cl12 N12 O3.38 Pd6'
_chemical_formula_weight         2483.39
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.20620(10)
_cell_length_b                   52.5096(4)
_cell_length_c                   19.64140(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.6630(10)
_cell_angle_gamma                90
_cell_volume                     14645.56(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    75349
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.9490
_cell_measurement_theta_min      2.4940
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    8.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4951
_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.126
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            155701
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         2.810
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                46267
_reflns_number_total             53000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.712
_refine_diff_density_min         -2.435
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.144(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2236
_refine_ls_number_reflns         53000
_refine_ls_number_restraints     1498
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1719P)²+33.5681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2379
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.856(12)
 0.144(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C14G-C16G = C16G-C17G
 -2.5 with sigma of 0.02
 C6G-C5G = C5G-C3G
 -2.5 with sigma of 0.02
 C11G-C8G = C8G-C10G
 -2.5 with sigma of 0.02
 C2G-C4G
 -2.56 with sigma of 0.02
 C3G-C2G
 1.54 with sigma of 0.02
 C6G-C8G
 2.57 with sigma of 0.02
 C10G-C11G
 2.56 with sigma of 0.02
 N7-N8 \\sim N9-N10 \\sim N11-N12
 with sigma of 0.02
 Pd6-N12 \\sim Pd6-N11
 with sigma of 0.02
 C20G-C21G \\sim C22G-C20G \\sim C18G-C19G \\sim C17G-C18G \\sim C17G-C15G
\\sim C15G-C16G \\sim C14G-
 C15G \\sim C14G-C13G
 with sigma of 0.02
 C14G-C16G \\sim C16G-C17G
 with sigma of 0.02
 C22G-C19G \\sim C19G-C21G
 with sigma of 0.02
 C3G-C5G \\sim C5G-C6G
 with sigma of 0.02
 N7-C43 \\sim N8-C48 \\sim N9-C57 \\sim N10-C62 \\sim N11-C71 \\sim N12-C76
 with sigma of 0.02
 C3G-C4G \\sim C4G-C5G \\sim C6G-C4G \\sim C6G-C7G \\sim C8G-C7G \\sim C9G-C11G
\\sim C10G-C9G
 with sigma of 0.02
 C11G-C8G \\sim C8G-C10G \\sim C9G-C7G
 with sigma of 0.02
 N19-N20 \\sim N21-N22 \\sim N23-N24
 with sigma of 0.02
 N19-C168 \\sim N20-C133 \\sim N21-C140 \\sim N22-C147 \\sim N23-C154 \\sim
N24-C161
 with sigma of 0.02
 Pd12-N23 \\sim Pd12-N24
 with sigma of 0.02
 N19-C127 \\sim N20-C132 \\sim N21-C141 \\sim N22-C146 \\sim N23-C155 \\sim
N24-C160
 with sigma of 0.02
 C133-C134 \\sim C137-C140 \\sim C147-C148 \\sim C151-C154 \\sim C161-C162
\\sim C165-C168
 with sigma of 0.02
 C49-C50 \\sim C53-C56 \\sim C63-C64 \\sim C67-C70 \\sim C77-C78 \\sim C81-C84
 with sigma of 0.02
 N7-C84 \\sim N8-C49 \\sim N9-C56 \\sim N10-C63 \\sim N11-C70 \\sim N12-C77
 with sigma of 0.02
4. Restrained planarity
 C18G, C19G, C20G, C22G, C21G
 with sigma of 0.1
 C7G, C8G, C9G, C10G, C11G
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C35 \\sim N6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N5 \\sim N6 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within
1.7A with sigma of 0.002 and sigma for terminal atoms of 0.002
N17 \\sim N18 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim
C118: within 1.7A with sigma of 0.002 and sigma for terminal atoms of 0.002
C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim
C126: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153 \\sim
C154: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N6 \\sim C35: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N11 \\sim C70: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
N11 \\sim N12 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76:
within 1.7A with sigma of 0.002 and sigma for terminal atoms of 0.002
C22G \\sim C20G \\sim C21G: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N9 \\sim N10 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62:
within 1.7A with sigma of 0.002 and sigma for terminal atoms of 0.002
N21 \\sim N22 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim
C146: within 1.7A with sigma of 0.002 and sigma for terminal atoms of 0.002
C10G \\sim C9G \\sim C11G: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02
N23 \\sim C154: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
N23 \\sim N24 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim
C160: within 1.7A with sigma of 0.002 and sigma for terminal atoms of 0.002
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42:
within 1.7A with sigma of 0.002 and sigma for terminal atoms of 0.002
C42 \\sim N1: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167 \\sim
C168: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O12G) \\sim Ueq, Uanis(C13G) \\sim Ueq, Uanis(C14G) \\sim Ueq,
Uanis(C15G) \\sim Ueq, Uanis(C16G) \\sim Ueq, Uanis(C17G) \\sim Ueq,
Uanis(C18G) \\sim Ueq, Uanis(C19G) \\sim Ueq, Uanis(C20G) \\sim Ueq,
Uanis(C21G) \\sim Ueq, Uanis(C22G) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C4G) \\sim Ueq, Uanis(O1G) \\sim Ueq, Uanis(C2G) \\sim Ueq, Uanis(C3G)
\\sim Ueq, Uanis(C5G) \\sim Ueq, Uanis(C6G) \\sim Ueq, Uanis(C7G) \\sim Ueq,
Uanis(C8G) \\sim Ueq, Uanis(C9G) \\sim Ueq, Uanis(C11G) \\sim Ueq, Uanis(C10G)
\\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.2
Uanis(O6W) \\sim Ueq, Uanis(O5W) \\sim Ueq: with sigma of 0.00001 and sigma for
terminal atoms of 0.05
6. Rigid body (RIGU) restrains
 N5, N6, C29, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N17, N18, C113, C114, C115, C116, C117, C118
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C119, C120, C121, C122, C123, C124, C125, C126
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C147, C148, C149, C150, C151, C152, C153, C154
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N11, N12, C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14G, O12G, C13G, C15G, C16G, C17G, C18G, C19G, C20G, C21G, C22G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, N10, C57, C58, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21, N22, C141, C142, C143, C144, C145, C146
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4G, O1G, C2G, C3G, C5G, C6G, C7G, C8G, C9G, C11G, C10G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N23, N24, C155, C156, C157, C158, C159, C160
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C36, C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(O12G)=Sof(C21G)=Sof(H21C)=Sof(H21D)=Sof(H21E)=Sof(C20G)=Sof(C22G)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C16G)=Sof(H16F)=Sof(H16G)=Sof(H16H)=
 Sof(C19G)=Sof(H19G)=Sof(C18G)=Sof(H18B)=Sof(H18C)=Sof(C15G)=Sof(H15G)=
 Sof(C17G)=Sof(H17B)=Sof(H17C)=Sof(C13G)=Sof(H13G)=Sof(C14G)=Sof(H14G)=
 Sof(H14H)=FVAR(1)
 Sof(O1G)=Sof(C11G)=Sof(H11E)=Sof(H11F)=Sof(H11G)=Sof(C9G)=Sof(C5G)=Sof(H5GA)=
 Sof(H5GB)=Sof(H5GC)=Sof(C10G)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C4G)=Sof(H4G)=
 Sof(C7G)=Sof(H7GA)=Sof(H7GB)=Sof(C8G)=Sof(H8G)=Sof(C6G)=Sof(H6GA)=Sof(H6GB)=
 Sof(C2G)=Sof(H2G)=Sof(C3G)=Sof(H3GA)=Sof(H3GB)=FVAR(2)
 Fixed Sof: O6W(0.5) O5W(0.75)
8.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), N9(H9A),
 N10(H10A), N11(H11), N12(H12A), N13(H13A), N14(H14), N15(H15), N16(H16A),
 N17(H17A), N18(H18A), N19(H19A), N20(H20), N21(H21), N22(H22), N23(H23A),
 N24(H24A), C4G(H4G), C15G(H15G)
8.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B),
 C42(H42A,H42B), C49(H49A,H49B), C56(H56A,H56B), C63(H63A,H63B), C70(H70A,H70B),
  C77(H77A,H77B), C84(H84A,H84B), C91(H91A,H91B), C98(H98A,H98B), C105(H10B,
 H10C), C112(H11A,H11B), C119(H11C,H11D), C126(H12B,H12C), C133(H13B,H13C),
 C140(H14C,H14D), C147(H14E,H14F), C154(H15A,H15B), C161(H16B,H16C), C168(H16D,
 H16E), C18G(H18B,H18C), C7G(H7GA,H7GB), C17G(H17B,H17C), C6G(H6GA,H6GB),
 C14G(H14G,H14H), C3G(H3GA,H3GB)
8.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C4(H4A), C5(H5A), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C40(H40),
 C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54),
  C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C66(H66),
 C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C75(H75), C79(H79), C80(H80),
  C82(H82), C83(H83), C86(H86), C87(H87), C88(H88), C89(H89), C93(H93),
 C94(H94), C96(H96), C97(H97), C100(H100), C101(H101), C102(H102), C103(H103),
 C107(H107), C108(H108), C110(H110), C111(H111), C114(H114), C115(H115),
 C116(H116), C117(H117), C121(H121), C122(H122), C124(H124), C125(H125),
 C128(H128), C129(H129), C130(H130), C131(H131), C135(H135), C136(H136),
 C138(H138), C139(H139), C145(H145), C144(H144), C143(H143), C142(H142),
 C149(H149), C150(H150), C152(H152), C153(H153), C156(H156), C157(H157),
 C158(H158), C159(H159), C163(H163), C164(H164), C166(H166), C167(H167),
 C19G(H19G), C8G(H8G), C2G(H2G), C13G(H13G)
8.d Fitted hexagon refined as free rotating group:
 C57(C58,C59,C60,C61,C62), C64(C65,C66,C67,C68,C69), C71(C72,C73,C74,C75,C76),
 C141(C146,C145,C144,C143,C142), C148(C149,C150,C151,C152,C153), C155(C156,C157,
 C158,C159,C160)
8.e Idealised Me refined with riding coordinates:
 C21G(H21C,H21D,H21E), C11G(H11E,H11F,H11G), C22G(H22A,H22B,H22C), C16G(H16F,
 H16G,H16H), C5G(H5GA,H5GB,H5GC), C10G(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.76385(5) 0.23847(2) 0.08579(4) 0.0301(2) Uani 1 1 d . . . . .
Pd2 Pd 0.58321(7) 0.23670(2) 0.53566(5) 0.0415(2) Uani 1 1 d . . . . .
Pd3 Pd 0.15396(6) 0.27099(2) 0.22089(5) 0.0398(2) Uani 1 1 d . . . . .
Pd4 Pd 1.52871(7) -0.17431(2) -0.07255(5) 0.0446(3) Uani 1 1 d . . . . .
Pd5 Pd 1.00380(16) -0.08748(3) -0.30462(9) 0.0857(5) Uani 1 1 d . . . . .
Pd6 Pd 1.4768(2) -0.00474(5) -0.1587(2) 0.1522(13) Uani 1 1 d D . . . .
Pd7 Pd 0.73716(5) 0.26109(2) -0.07532(4) 0.0300(2) Uani 1 1 d . . . . .
Pd8 Pd 0.92039(7) 0.26361(2) -0.52533(5) 0.0421(3) Uani 1 1 d . . . . .
Pd9 Pd 1.34732(6) 0.22876(2) -0.21066(5) 0.0386(2) Uani 1 1 d . . . . .
Pd10 Pd 1.02959(7) 0.17376(2) -0.06186(5) 0.0432(2) Uani 1 1 d . . . . .
Pd11 Pd 0.50411(15) 0.08813(3) -0.29870(9) 0.0841(5) Uani 1 1 d . . . . .
Pd12 Pd 0.9815(3) 0.00472(4) -0.15659(19) 0.1527(13) Uani 1 1 d D . . . .
Cl1 Cl 0.7421(2) 0.28219(7) 0.08562(15) 0.0370(7) Uani 1 1 d . . . . .
Cl2 Cl 0.92504(18) 0.24132(7) 0.07796(15) 0.0391(7) Uani 1 1 d . . . . .
Cl3 Cl 0.6373(2) 0.27601(8) 0.50359(19) 0.0513(9) Uani 1 1 d . . . . .
Cl4 Cl 0.5089(2) 0.25284(9) 0.62938(16) 0.0531(9) Uani 1 1 d . . . . .
Cl5 Cl 0.1924(3) 0.30253(9) 0.29780(18) 0.0529(9) Uani 1 1 d . . . . .
Cl6 Cl 0.1188(3) 0.29960(9) 0.13601(19) 0.0585(10) Uani 1 1 d . . . . .
Cl7 Cl 1.6693(3) -0.17663(10) -0.0116(2) 0.0612(10) Uani 1 1 d . . . . .
Cl8 Cl 1.4414(2) -0.16623(8) 0.02199(18) 0.0488(8) Uani 1 1 d . . . . .
Cl9 Cl 0.9732(8) -0.10084(15) -0.4134(3) 0.131(3) Uani 1 1 d . . . . .
Cl10 Cl 1.0426(8) -0.04697(13) -0.3396(4) 0.134(3) Uani 1 1 d . . . . .
Cl11 Cl 1.4022(7) 0.03336(16) -0.1510(7) 0.176(6) Uani 1 1 d . . . . .
Cl12 Cl 1.4868(11) -0.0086(3) -0.0399(8) 0.236(9) Uani 1 1 d . . . . .
Cl13 Cl 0.7590(2) 0.21726(6) -0.07496(14) 0.0351(6) Uani 1 1 d . . . . .
Cl14 Cl 0.57570(19) 0.25824(7) -0.06726(15) 0.0396(7) Uani 1 1 d . . . . .
Cl15 Cl 0.8672(2) 0.22425(8) -0.49288(19) 0.0514(8) Uani 1 1 d . . . . .
Cl16 Cl 0.9938(3) 0.24726(9) -0.61882(17) 0.0543(10) Uani 1 1 d . . . . .
Cl17 Cl 1.3088(2) 0.19737(8) -0.28861(18) 0.0496(8) Uani 1 1 d . . . . .
Cl18 Cl 1.3793(3) 0.19973(8) -0.12584(19) 0.0555(9) Uani 1 1 d . . . . .
Cl19 Cl 1.1696(2) 0.17594(9) -0.0007(2) 0.0563(9) Uani 1 1 d . . . . .
Cl20 Cl 0.9423(2) 0.16576(8) 0.03253(18) 0.0502(9) Uani 1 1 d . . . . .
Cl21 Cl 0.4716(7) 0.10260(16) -0.4062(3) 0.122(3) Uani 1 1 d . . . . .
Cl22 Cl 0.5406(9) 0.04823(14) -0.3368(4) 0.141(4) Uani 1 1 d . . . . .
Cl23 Cl 0.9067(10) -0.03400(14) -0.1506(6) 0.185(6) Uani 1 1 d . . . . .
Cl24 Cl 0.9900(11) 0.00913(19) -0.0381(7) 0.190(6) Uani 1 1 d . . . . .
N1 N 0.6230(7) 0.2326(2) 0.0788(5) 0.038(2) Uani 1 1 d . U . . .
H1 H 0.597356 0.243561 0.040879 0.046 Uiso 1 1 calc R . . . .
N2 N 0.7745(8) 0.1991(2) 0.0914(5) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.820080 0.193841 0.056170 0.045 Uiso 1 1 calc R . . . .
N3 N 0.6511(8) 0.2202(3) 0.4560(5) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.717557 0.226457 0.456575 0.050 Uiso 1 1 calc R . . . .
N4 N 0.5380(8) 0.2003(3) 0.5570(5) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.558386 0.196759 0.605195 0.054 Uiso 1 1 calc R . . . .
N5 N 0.1840(7) 0.2440(3) 0.2914(6) 0.0426(17) Uani 1 1 d . U . . .
H5 H 0.155268 0.248956 0.335320 0.051 Uiso 1 1 calc R . . . .
N6 N 0.1166(6) 0.2406(3) 0.1611(5) 0.0423(17) Uani 1 1 d . U . . .
H6 H 0.049443 0.243867 0.147018 0.051 Uiso 1 1 calc R . . . .
N7 N 1.5944(8) -0.1800(3) -0.1632(7) 0.051(3) Uani 1 1 d D . . . .
H7 H 1.637207 -0.194955 -0.156217 0.062 Uiso 1 1 calc R . . . .
N8 N 1.4077(8) -0.1735(2) -0.1329(5) 0.041(3) Uani 1 1 d D . . . .
H8 H 1.359707 -0.184403 -0.110724 0.049 Uiso 1 1 calc R . . . .
N9 N 0.9511(10) -0.1209(3) -0.2698(7) 0.064(2) Uani 1 1 d D U . . .
H9A H 0.888183 -0.123310 -0.293116 0.076 Uiso 1 1 calc R . . . .
N10 N 1.0274(9) -0.0785(2) -0.2047(8) 0.063(2) Uani 1 1 d D U . . .
H10A H 1.003961 -0.060868 -0.196003 0.076 Uiso 1 1 calc R . . . .
N11 N 1.4739(17) -0.0041(4) -0.2581(10) 0.165(6) Uani 1 1 d D U . . .
H11 H 1.502862 0.012741 -0.268604 0.197 Uiso 1 1 calc R . . . .
N12 N 1.5471(17) -0.0382(3) -0.1656(11) 0.169(6) Uani 1 1 d D U . . .
H12A H 1.597701 -0.039689 -0.129413 0.202 Uiso 1 1 calc R . . . .
N13 N 0.8793(6) 0.2679(2) -0.0690(5) 0.031(2) Uani 1 1 d . . . . .
H13A H 0.906205 0.257046 -0.031289 0.037 Uiso 1 1 calc R . . . .
N14 N 0.7262(7) 0.2999(3) -0.0834(5) 0.040(3) Uani 1 1 d . . . . .
H14 H 0.678502 0.305296 -0.049916 0.048 Uiso 1 1 calc R . . . .
N15 N 0.8529(8) 0.2800(3) -0.4457(5) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.785817 0.274245 -0.447095 0.056 Uiso 1 1 calc R . . . .
N16 N 0.9636(9) 0.3001(3) -0.5468(5) 0.050(3) Uani 1 1 d . . . . .
H16A H 0.943220 0.303568 -0.595055 0.061 Uiso 1 1 calc R . . . .
N17 N 1.3172(7) 0.2566(3) -0.2800(6) 0.0419(17) Uani 1 1 d . U . . .
H17A H 1.345645 0.251707 -0.324156 0.050 Uiso 1 1 calc R . . . .
N18 N 1.3856(7) 0.2587(3) -0.1494(5) 0.0409(17) Uani 1 1 d . U . . .
H18A H 1.452350 0.255189 -0.134697 0.049 Uiso 1 1 calc R . . . .
N19 N 1.0992(7) 0.1797(3) -0.1518(6) 0.047(3) Uani 1 1 d D . . . .
H19A H 1.141479 0.194704 -0.143783 0.056 Uiso 1 1 calc R . . . .
N20 N 0.9112(7) 0.1735(2) -0.1225(5) 0.040(2) Uani 1 1 d D . . . .
H20 H 0.863469 0.184652 -0.100827 0.048 Uiso 1 1 calc R . . . .
N21 N 0.4544(10) 0.1206(3) -0.2620(8) 0.070(2) Uani 1 1 d D U . . .
H21 H 0.391300 0.123045 -0.284949 0.084 Uiso 1 1 calc R . . . .
N22 N 0.5393(9) 0.0796(3) -0.1985(8) 0.071(2) Uani 1 1 d D U . . .
H22 H 0.516256 0.061793 -0.191713 0.085 Uiso 1 1 calc R . . . .
N23 N 0.9736(19) 0.0038(4) -0.2554(11) 0.181(6) Uani 1 1 d D U . . .
H23A H 1.000341 -0.013210 -0.266778 0.217 Uiso 1 1 calc R . . . .
N24 N 1.0441(18) 0.0384(3) -0.1659(12) 0.184(6) Uani 1 1 d D U . . .
H24A H 1.096833 0.039352 -0.131151 0.221 Uiso 1 1 calc R . . . .
C1 C 0.6067(9) 0.2054(3) 0.0587(6) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.5234(10) 0.1978(3) 0.0295(7) 0.043(3) Uani 1 1 d . . . . .
H2A H 0.473944 0.209576 0.019789 0.051 Uiso 1 1 calc R . . . .
C3 C 0.5141(11) 0.1712(3) 0.0141(7) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.456958 0.165350 -0.006658 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5862(11) 0.1535(4) 0.0285(8) 0.058(4) Uani 1 1 d . . . . .
H4A H 0.577745 0.135770 0.020818 0.069 Uiso 1 1 calc R . . . .
C5 C 0.6726(10) 0.1637(3) 0.0553(7) 0.045(3) Uani 1 1 d . . . . .
H5A H 0.724706 0.152558 0.062733 0.054 Uiso 1 1 calc R . . . .
C6 C 0.6827(8) 0.1884(3) 0.0703(6) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.8144(9) 0.1897(3) 0.1593(6) 0.040(3) Uani 1 1 d . . . . .
H7A H 0.813648 0.170852 0.159653 0.048 Uiso 1 1 calc R . . . .
H7B H 0.880727 0.195304 0.164724 0.048 Uiso 1 1 calc R . . . .
C8 C 0.7597(9) 0.1994(3) 0.2186(6) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.6741(9) 0.1875(3) 0.2386(7) 0.044(3) Uani 1 1 d . . . . .
H9 H 0.651046 0.173082 0.214136 0.053 Uiso 1 1 calc R . . . .
C10 C 0.6237(10) 0.1968(3) 0.2939(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.568361 0.188357 0.307869 0.052 Uiso 1 1 calc R . . . .
C11 C 0.6548(9) 0.2181(3) 0.3275(6) 0.042(3) Uani 1 1 d . . . . .
C12 C 0.7407(11) 0.2304(3) 0.3082(7) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.764651 0.244810 0.332141 0.055 Uiso 1 1 calc R . . . .
C13 C 0.7865(8) 0.2203(3) 0.2541(6) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.841987 0.228764 0.240420 0.043 Uiso 1 1 calc R . . . .
C14 C 0.6045(11) 0.2275(3) 0.3892(6) 0.047(4) Uani 1 1 d . . . . .
H14A H 0.600015 0.246275 0.386959 0.056 Uiso 1 1 calc R . . . .
H14B H 0.539571 0.220620 0.387653 0.056 Uiso 1 1 calc R . . . .
C15 C 0.6524(12) 0.1925(3) 0.4707(8) 0.051(4) Uani 1 1 d . . . . .
C16 C 0.7133(12) 0.1762(4) 0.4329(8) 0.056(4) Uani 1 1 d . . . . .
H16 H 0.753878 0.182912 0.399822 0.067 Uiso 1 1 calc R . . . .
C17 C 0.7110(17) 0.1514(5) 0.4457(10) 0.081(6) Uani 1 1 d . . . . .
H17 H 0.756916 0.140626 0.426692 0.097 Uiso 1 1 calc R . . . .
C18 C 0.6396(19) 0.1406(5) 0.4883(13) 0.090(7) Uani 1 1 d . . . . .
H18 H 0.629665 0.122674 0.489576 0.108 Uiso 1 1 calc R . . . .
C19 C 0.5862(13) 0.1568(4) 0.5269(9) 0.063(4) Uani 1 1 d . . . . .
H19 H 0.545036 0.150757 0.560542 0.075 Uiso 1 1 calc R . . . .
C20 C 0.5970(13) 0.1836(4) 0.5130(8) 0.064(5) Uani 1 1 d . . . . .
C21 C 0.4319(11) 0.1961(3) 0.5528(8) 0.051(4) Uani 1 1 d . . . . .
H21A H 0.417868 0.177701 0.554687 0.061 Uiso 1 1 calc R . . . .
H21B H 0.402064 0.204517 0.591842 0.061 Uiso 1 1 calc R . . . .
C22 C 0.3935(9) 0.2071(3) 0.4876(7) 0.046(4) Uani 1 1 d . . . . .
C23 C 0.3632(9) 0.2324(4) 0.4851(7) 0.052(4) Uani 1 1 d . . . . .
H23 H 0.365956 0.242304 0.525608 0.063 Uiso 1 1 calc R . . . .
C24 C 0.3299(10) 0.2433(4) 0.4266(7) 0.050(4) Uani 1 1 d . . . . .
H24 H 0.309997 0.260553 0.426986 0.060 Uiso 1 1 calc R . . . .
C25 C 0.3243(10) 0.2296(3) 0.3659(6) 0.048(4) Uani 1 1 d . . . . .
C26 C 0.3528(10) 0.2029(3) 0.3679(8) 0.050(4) Uani 1 1 d . . . . .
H26 H 0.347646 0.192543 0.328334 0.060 Uiso 1 1 calc R . . . .
C27 C 0.3866(11) 0.1934(3) 0.4271(7) 0.049(4) Uani 1 1 d . . . . .
H27 H 0.406995 0.176122 0.427755 0.059 Uiso 1 1 calc R . . . .
C28 C 0.2886(9) 0.2428(3) 0.3016(7) 0.043(3) Uani 1 1 d . . . . .
H28A H 0.313394 0.260389 0.301805 0.052 Uiso 1 1 calc R . . . .
H28B H 0.315062 0.233898 0.262064 0.052 Uiso 1 1 calc R . . . .
C29 C 0.1387(8) 0.2186(3) 0.2660(7) 0.0423(15) Uani 1 1 d . U . . .
C30 C 0.1275(9) 0.1980(3) 0.3123(8) 0.0489(16) Uani 1 1 d . U . . .
H30 H 0.140977 0.199911 0.359634 0.059 Uiso 1 1 calc R . . . .
C31 C 0.0986(9) 0.1767(4) 0.2873(8) 0.0517(17) Uani 1 1 d . U . . .
H31 H 0.098856 0.161953 0.315300 0.062 Uiso 1 1 calc R . . . .
C32 C 0.0658(9) 0.1748(4) 0.2177(8) 0.0512(17) Uani 1 1 d . U . . .
H32 H 0.038612 0.159419 0.201041 0.061 Uiso 1 1 calc R . . . .
C33 C 0.0738(9) 0.1953(3) 0.1755(8) 0.0490(16) Uani 1 1 d . U . . .
H33 H 0.052957 0.194460 0.129202 0.059 Uiso 1 1 calc R . . . .
C34 C 0.1140(8) 0.2177(3) 0.2028(7) 0.0440(15) Uani 1 1 d . U . . .
C35 C 0.1678(8) 0.2378(3) 0.0946(6) 0.0398(17) Uani 1 1 d . U . . .
H35A H 0.149028 0.221571 0.072209 0.048 Uiso 1 1 calc R . . . .
H35B H 0.150282 0.251937 0.063521 0.048 Uiso 1 1 calc R . . . .
C36 C 0.2716(8) 0.2379(3) 0.1084(6) 0.0395(14) Uani 1 1 d . U . . .
C37 C 0.3244(8) 0.2588(3) 0.0906(6) 0.0395(15) Uani 1 1 d . U . . .
H37 H 0.294667 0.273077 0.069573 0.047 Uiso 1 1 calc R . . . .
C38 C 0.4190(8) 0.2590(3) 0.1032(6) 0.0395(15) Uani 1 1 d . U . . .
H38 H 0.453955 0.273482 0.089980 0.047 Uiso 1 1 calc R . . . .
C39 C 0.4664(8) 0.2391(3) 0.1343(6) 0.0385(14) Uani 1 1 d . U . . .
C40 C 0.4176(9) 0.2173(3) 0.1506(6) 0.0400(15) Uani 1 1 d . U . . .
H40 H 0.449087 0.203101 0.170757 0.048 Uiso 1 1 calc R . . . .
C41 C 0.3212(9) 0.2166(3) 0.1366(6) 0.0408(15) Uani 1 1 d . U . . .
H41 H 0.287261 0.201540 0.146235 0.049 Uiso 1 1 calc R . . . .
C42 C 0.5712(8) 0.2399(3) 0.1435(6) 0.0372(17) Uani 1 1 d . U . . .
H42A H 0.590578 0.228128 0.180691 0.045 Uiso 1 1 calc R . . . .
H42B H 0.590373 0.257330 0.157498 0.045 Uiso 1 1 calc R . . . .
C43 C 1.5234(9) -0.1876(3) -0.2150(8) 0.046(3) Uani 1 1 d D . . . .
C44 C 1.5438(16) -0.1980(4) -0.2778(9) 0.070(5) Uani 1 1 d . . . . .
H44 H 1.608088 -0.199828 -0.289081 0.084 Uiso 1 1 calc R . . . .
C45 C 1.4793(11) -0.2054(4) -0.3224(9) 0.054(4) Uani 1 1 d . . . . .
H45 H 1.496740 -0.211749 -0.365583 0.065 Uiso 1 1 calc R . . . .
C46 C 1.3866(13) -0.2040(3) -0.3063(9) 0.054(4) Uani 1 1 d . . . . .
H46 H 1.339762 -0.209771 -0.338167 0.065 Uiso 1 1 calc R . . . .
C47 C 1.3594(8) -0.1941(3) -0.2441(8) 0.043(3) Uani 1 1 d . . . . .
H47 H 1.294883 -0.193186 -0.232942 0.051 Uiso 1 1 calc R . . . .
C48 C 1.4311(9) -0.1855(3) -0.1979(7) 0.042(3) Uani 1 1 d D . . . .
C49 C 1.3685(9) -0.1468(3) -0.1376(8) 0.045(3) Uani 1 1 d D . . . .
H49A H 1.359136 -0.140223 -0.091010 0.054 Uiso 1 1 calc R . . . .
H49B H 1.415034 -0.135644 -0.159467 0.054 Uiso 1 1 calc R . . . .
C50 C 1.2782(10) -0.1453(3) -0.1767(7) 0.050(4) Uani 1 1 d D . . . .
C51 C 1.2694(12) -0.1369(3) -0.2426(9) 0.052(4) Uani 1 1 d . . . . .
H51 H 1.323260 -0.131165 -0.265765 0.062 Uiso 1 1 calc R . . . .
C52 C 1.1794(12) -0.1367(3) -0.2764(9) 0.054(4) Uani 1 1 d . . . . .
H52 H 1.173524 -0.130760 -0.321974 0.064 Uiso 1 1 calc R . . . .
C53 C 1.1003(11) -0.1451(3) -0.2434(8) 0.052(4) Uani 1 1 d D . . . .
C54 C 1.1081(11) -0.1538(3) -0.1783(8) 0.053(4) Uani 1 1 d . . . . .
H54 H 1.054190 -0.159836 -0.155783 0.063 Uiso 1 1 calc R . . . .
C55 C 1.1972(10) -0.1536(3) -0.1442(9) 0.051(4) Uani 1 1 d . . . . .
H55 H 1.202223 -0.159307 -0.098317 0.062 Uiso 1 1 calc R . . . .
C56 C 1.0063(12) -0.1453(3) -0.2804(10) 0.066(5) Uani 1 1 d D . . . .
H56A H 0.968974 -0.159869 -0.264280 0.080 Uiso 1 1 calc R . . . .
H56B H 1.016038 -0.147617 -0.329657 0.080 Uiso 1 1 calc R . . . .
C57 C 0.9343(8) -0.1173(2) -0.1994(5) 0.0627(18) Uani 1 1 d D U . . .
C58 C 0.8798(8) -0.13421(18) -0.1631(6) 0.065(2) Uani 1 1 d G U . . .
H58 H 0.852454 -0.148593 -0.185366 0.078 Uiso 1 1 calc R . . . .
C59 C 0.8654(8) -0.1301(2) -0.0943(6) 0.068(2) Uani 1 1 d G U . . .
H59 H 0.828115 -0.141699 -0.069498 0.081 Uiso 1 1 calc R . . . .
C60 C 0.9054(9) -0.1091(2) -0.0618(5) 0.068(2) Uani 1 1 d G U . . .
H60 H 0.895546 -0.106272 -0.014730 0.082 Uiso 1 1 calc R . . . .
C61 C 0.9599(8) -0.09212(18) -0.0981(6) 0.066(2) Uani 1 1 d G U . . .
H61 H 0.987315 -0.077738 -0.075831 0.079 Uiso 1 1 calc R . . . .
C62 C 0.9744(8) -0.09622(18) -0.1669(6) 0.0592(18) Uani 1 1 d DG U . . .
C63 C 1.1319(15) -0.0803(4) -0.1830(12) 0.100(8) Uani 1 1 d D U . . .
H63A H 1.136329 -0.078673 -0.132780 0.120 Uiso 1 1 calc R . . . .
H63B H 1.154187 -0.097545 -0.194580 0.120 Uiso 1 1 calc R . . . .
C64 C 1.2001(15) -0.0610(2) -0.2130(10) 0.118(9) Uani 1 1 d D U . . .
C65 C 1.2030(16) -0.0367(3) -0.1852(10) 0.129(10) Uani 1 1 d G U . . .
H65 H 1.166448 -0.032783 -0.146848 0.154 Uiso 1 1 calc R . . . .
C66 C 1.2594(18) -0.0181(2) -0.2135(12) 0.140(11) Uani 1 1 d G U . . .
H66 H 1.261419 -0.001458 -0.194512 0.167 Uiso 1 1 calc R . . . .
C67 C 1.3129(18) -0.0238(3) -0.2697(13) 0.161(11) Uani 1 1 d DG U . . .
C68 C 1.310(2) -0.0482(4) -0.2975(11) 0.167(13) Uani 1 1 d G U . . .
H68 H 1.346556 -0.052076 -0.335831 0.200 Uiso 1 1 calc R . . . .
C69 C 1.2536(19) -0.0668(3) -0.2692(11) 0.142(12) Uani 1 1 d G U . . .
H69 H 1.251586 -0.083401 -0.288167 0.171 Uiso 1 1 calc R . . . .
C70 C 1.376(2) -0.0021(5) -0.2922(19) 0.178(8) Uani 1 1 d D U . . .
H70A H 1.346753 0.014334 -0.280022 0.213 Uiso 1 1 calc R . . . .
H70B H 1.381334 -0.002669 -0.342257 0.213 Uiso 1 1 calc R . . . .
C71 C 1.5478(14) -0.0231(3) -0.2814(14) 0.168(6) Uani 1 1 d D U . . .
C72 C 1.5887(16) -0.0213(3) -0.3447(12) 0.170(6) Uani 1 1 d G U . . .
H72 H 1.563486 -0.009987 -0.378127 0.205 Uiso 1 1 calc R . . . .
C73 C 1.6666(16) -0.0362(4) -0.3589(10) 0.171(6) Uani 1 1 d G U . . .
H73 H 1.694599 -0.035054 -0.402154 0.206 Uiso 1 1 calc R . . . .
C74 C 1.7035(13) -0.0528(3) -0.3099(13) 0.171(6) Uani 1 1 d G U . . .
H74 H 1.756756 -0.063018 -0.319703 0.205 Uiso 1 1 calc R . . . .
C75 C 1.6626(17) -0.0546(3) -0.2467(11) 0.170(6) Uani 1 1 d G U . . .
H75 H 1.687800 -0.065916 -0.213225 0.204 Uiso 1 1 calc R . . . .
C76 C 1.5847(18) -0.0397(4) -0.2324(10) 0.169(6) Uani 1 1 d DG U . . .
C77 C 1.4746(19) -0.0603(5) -0.162(3) 0.19(2) Uani 1 1 d D . . . .
H77A H 1.440948 -0.059057 -0.118391 0.224 Uiso 1 1 calc R . . . .
H77B H 1.427464 -0.058615 -0.199586 0.224 Uiso 1 1 calc R . . . .
C78 C 1.5213(17) -0.0861(4) -0.1658(16) 0.093(8) Uani 1 1 d D . . . .
C79 C 1.5715(15) -0.0982(4) -0.1059(14) 0.079(6) Uani 1 1 d . . . . .
H79 H 1.573792 -0.090190 -0.062527 0.095 Uiso 1 1 calc R . . . .
C80 C 1.6110(14) -0.1196(5) -0.1154(14) 0.085(7) Uani 1 1 d . . . . .
H80 H 1.643116 -0.127420 -0.077789 0.102 Uiso 1 1 calc R . . . .
C81 C 1.6100(13) -0.1327(3) -0.1794(10) 0.065(5) Uani 1 1 d D . . . .
C82 C 1.5626(17) -0.1224(4) -0.2327(12) 0.077(6) Uani 1 1 d . . . . .
H82 H 1.562139 -0.130972 -0.275370 0.092 Uiso 1 1 calc R . . . .
C83 C 1.5115(16) -0.0984(6) -0.2264(13) 0.087(7) Uani 1 1 d . . . . .
H83 H 1.473423 -0.091771 -0.262803 0.104 Uiso 1 1 calc R . . . .
C84 C 1.6562(10) -0.1578(3) -0.1846(9) 0.056(4) Uani 1 1 d D . . . .
H84A H 1.714407 -0.157771 -0.155623 0.067 Uiso 1 1 calc R . . . .
H84B H 1.674659 -0.160523 -0.232246 0.067 Uiso 1 1 calc R . . . .
C85 C 0.8912(8) 0.2935(3) -0.0494(6) 0.035(3) Uani 1 1 d . . . . .
C86 C 0.9752(8) 0.3025(3) -0.0183(6) 0.040(3) Uani 1 1 d . . . . .
H86 H 1.025249 0.291006 -0.008265 0.048 Uiso 1 1 calc R . . . .
C87 C 0.9852(10) 0.3276(4) -0.0025(7) 0.048(4) Uani 1 1 d . . . . .
H87 H 1.041951 0.333602 0.018647 0.058 Uiso 1 1 calc R . . . .
C88 C 0.9134(11) 0.3442(3) -0.0171(7) 0.049(4) Uani 1 1 d . . . . .
H88 H 0.922518 0.361735 -0.007280 0.059 Uiso 1 1 calc R . . . .
C89 C 0.8292(11) 0.3366(3) -0.0451(7) 0.046(3) Uani 1 1 d . . . . .
H89 H 0.780001 0.348419 -0.055036 0.055 Uiso 1 1 calc R . . . .
C90 C 0.8185(10) 0.3106(3) -0.0587(6) 0.039(3) Uani 1 1 d . . . . .
C91 C 0.6945(9) 0.3098(3) -0.1489(6) 0.039(3) Uani 1 1 d . . . . .
H91A H 0.698932 0.328600 -0.147597 0.047 Uiso 1 1 calc R . . . .
H91B H 0.627325 0.305296 -0.156287 0.047 Uiso 1 1 calc R . . . .
C92 C 0.7472(8) 0.3005(3) -0.2070(6) 0.035(3) Uani 1 1 d . . . . .
C93 C 0.7110(10) 0.2782(3) -0.2436(7) 0.041(3) Uani 1 1 d . . . . .
H93 H 0.655302 0.269668 -0.230858 0.050 Uiso 1 1 calc R . . . .
C94 C 0.7642(8) 0.2703(3) -0.2989(7) 0.040(3) Uani 1 1 d . . . . .
H94 H 0.741743 0.256020 -0.324230 0.049 Uiso 1 1 calc R . . . .
C95 C 0.8452(10) 0.2814(3) -0.3191(6) 0.044(3) Uani 1 1 d . . . . .
C96 C 0.8756(9) 0.3032(3) -0.2811(6) 0.041(3) Uani 1 1 d . . . . .
H96 H 0.931292 0.311794 -0.293838 0.049 Uiso 1 1 calc R . . . .
C97 C 0.8276(10) 0.3120(3) -0.2275(7) 0.039(3) Uani 1 1 d . . . . .
H97 H 0.850369 0.326597 -0.203639 0.047 Uiso 1 1 calc R . . . .
C98 C 0.8978(8) 0.2720(3) -0.3791(6) 0.042(3) Uani 1 1 d . . . . .
H98A H 0.900935 0.253171 -0.377449 0.051 Uiso 1 1 calc R . . . .
H98B H 0.963063 0.278592 -0.376079 0.051 Uiso 1 1 calc R . . . .
C99 C 0.8551(10) 0.3077(3) -0.4620(8) 0.048(4) Uani 1 1 d . . . . .
C100 C 0.7887(14) 0.3238(4) -0.4220(8) 0.064(5) Uani 1 1 d . . . . .
H100 H 0.746775 0.316547 -0.390495 0.077 Uiso 1 1 calc R . . . .
C101 C 0.7926(19) 0.3500(5) -0.4339(11) 0.083(6) Uani 1 1 d . . . . .
H101 H 0.753142 0.361133 -0.409416 0.099 Uiso 1 1 calc R . . . .
C102 C 0.8508(19) 0.3597(5) -0.4792(12) 0.083(6) Uani 1 1 d . . . . .
H102 H 0.850572 0.377520 -0.486908 0.100 Uiso 1 1 calc R . . . .
C103 C 0.9117(18) 0.3446(4) -0.5155(10) 0.076(6) Uani 1 1 d . . . . .
H103 H 0.953287 0.352031 -0.546893 0.091 Uiso 1 1 calc R . . . .
C104 C 0.9111(10) 0.3173(3) -0.5049(8) 0.047(3) Uani 1 1 d . . . . .
C105 C 1.0662(10) 0.3036(5) -0.5429(7) 0.062(5) Uani 1 1 d . . . . .
H10B H 1.080598 0.321950 -0.546327 0.075 Uiso 1 1 calc R . . . .
H10C H 1.094287 0.294929 -0.582304 0.075 Uiso 1 1 calc R . . . .
C106 C 1.1117(11) 0.2930(3) -0.4771(7) 0.049(4) Uani 1 1 d . . . . .
C107 C 1.1159(10) 0.3075(4) -0.4176(7) 0.055(4) Uani 1 1 d . . . . .
H107 H 1.095616 0.324711 -0.417437 0.066 Uiso 1 1 calc R . . . .
C108 C 1.1511(12) 0.2958(4) -0.3578(7) 0.054(4) Uani 1 1 d . . . . .
H108 H 1.154866 0.305524 -0.317042 0.065 Uiso 1 1 calc R . . . .
C109 C 1.1796(8) 0.2713(3) -0.3558(7) 0.041(3) Uani 1 1 d . . . . .
C110 C 1.1750(9) 0.2565(4) -0.4157(7) 0.050(4) Uani 1 1 d . . . . .
H110 H 1.194369 0.239189 -0.415121 0.059 Uiso 1 1 calc R . . . .
C111 C 1.1405(11) 0.2681(4) -0.4769(7) 0.051(4) Uani 1 1 d . . . . .
H111 H 1.137456 0.258578 -0.518005 0.061 Uiso 1 1 calc R . . . .
C112 C 1.2108(10) 0.2583(4) -0.2913(7) 0.050(4) Uani 1 1 d . . . . .
H11A H 1.184433 0.240881 -0.291247 0.060 Uiso 1 1 calc R . . . .
H11B H 1.184112 0.267607 -0.252413 0.060 Uiso 1 1 calc R . . . .
C113 C 1.3625(9) 0.2821(3) -0.2557(7) 0.0415(14) Uani 1 1 d . U . . .
C114 C 1.3669(10) 0.3001(3) -0.3010(7) 0.0471(16) Uani 1 1 d . U . . .
H114 H 1.343001 0.298504 -0.346468 0.057 Uiso 1 1 calc R . . . .
C115 C 1.4140(10) 0.3239(3) -0.2738(7) 0.0498(16) Uani 1 1 d . U . . .
H115 H 1.429102 0.337641 -0.302947 0.060 Uiso 1 1 calc R . . . .
C116 C 1.4348(10) 0.3248(3) -0.2036(7) 0.0490(16) Uani 1 1 d . U . . .
H116 H 1.456123 0.340378 -0.183705 0.059 Uiso 1 1 calc R . . . .
C117 C 1.4249(10) 0.3041(3) -0.1635(7) 0.0467(16) Uani 1 1 d . U . . .
H117 H 1.442639 0.304881 -0.116587 0.056 Uiso 1 1 calc R . . . .
C118 C 1.3893(9) 0.2818(3) -0.1905(7) 0.0430(14) Uani 1 1 d . U . . .
C119 C 1.3328(9) 0.2618(4) -0.0840(6) 0.044(3) Uani 1 1 d . U . . .
H11C H 1.352154 0.277947 -0.061636 0.053 Uiso 1 1 calc R . . . .
H11D H 1.349333 0.247639 -0.052672 0.053 Uiso 1 1 calc R . . . .
C120 C 1.2266(8) 0.2621(3) -0.0977(6) 0.038(2) Uani 1 1 d . U . . .
C121 C 1.1757(9) 0.2405(3) -0.0807(6) 0.040(2) Uani 1 1 d . U . . .
H121 H 1.207074 0.226146 -0.061491 0.048 Uiso 1 1 calc R . . . .
C122 C 1.0780(8) 0.2401(3) -0.0919(6) 0.039(2) Uani 1 1 d . U . . .
H122 H 1.042437 0.225758 -0.078115 0.046 Uiso 1 1 calc R . . . .
C123 C 1.0321(8) 0.2612(3) -0.1240(6) 0.037(2) Uani 1 1 d . U . . .
C124 C 1.0845(9) 0.2818(3) -0.1404(7) 0.041(2) Uani 1 1 d . U . . .
H124 H 1.054524 0.296014 -0.161881 0.049 Uiso 1 1 calc R . . . .
C125 C 1.1837(9) 0.2827(3) -0.1262(7) 0.043(2) Uani 1 1 d . U . . .
H125 H 1.219004 0.297520 -0.136491 0.052 Uiso 1 1 calc R . . . .
C126 C 0.9253(8) 0.2599(3) -0.1334(6) 0.036(2) Uani 1 1 d . U . . .
H12B H 0.904604 0.271290 -0.171138 0.043 Uiso 1 1 calc R . . . .
H12C H 0.906075 0.242309 -0.145386 0.043 Uiso 1 1 calc R . . . .
C127 C 1.0269(11) 0.1877(3) -0.2030(7) 0.050(4) Uani 1 1 d D . . . .
C128 C 1.0536(9) 0.1973(3) -0.2649(8) 0.051(4) Uani 1 1 d . . . . .
H128 H 1.118005 0.197775 -0.276600 0.062 Uiso 1 1 calc R . . . .
C129 C 0.9814(12) 0.2066(4) -0.3114(9) 0.057(4) Uani 1 1 d . . . . .
H129 H 0.997843 0.214213 -0.353319 0.069 Uiso 1 1 calc R . . . .
C130 C 0.8872(11) 0.2044(4) -0.2946(8) 0.054(4) Uani 1 1 d . . . . .
H130 H 0.838889 0.209917 -0.325667 0.065 Uiso 1 1 calc R . . . .
C131 C 0.8643(12) 0.1940(3) -0.2322(7) 0.050(4) Uani 1 1 d . . . . .
H131 H 0.800303 0.193730 -0.219460 0.059 Uiso 1 1 calc R . . . .
C132 C 0.9314(10) 0.1843(3) -0.1888(6) 0.045(3) Uani 1 1 d D . . . .
C133 C 0.8706(10) 0.1473(3) -0.1282(8) 0.053(4) Uani 1 1 d D . . . .
H13B H 0.863162 0.140437 -0.081778 0.064 Uiso 1 1 calc R . . . .
H13C H 0.916061 0.136294 -0.151582 0.064 Uiso 1 1 calc R . . . .
C134 C 0.7745(8) 0.1458(3) -0.1671(7) 0.039(3) Uani 1 1 d D . . . .
C135 C 0.6958(11) 0.1536(4) -0.1345(8) 0.055(4) Uani 1 1 d . . . . .
H135 H 0.701172 0.159144 -0.088546 0.065 Uiso 1 1 calc R . . . .
C136 C 0.6087(11) 0.1535(4) -0.1674(8) 0.052(4) Uani 1 1 d . . . . .
H136 H 0.554562 0.159065 -0.144303 0.063 Uiso 1 1 calc R . . . .
C137 C 0.6007(10) 0.1453(4) -0.2346(8) 0.052(4) Uani 1 1 d D . . . .
C138 C 0.6835(13) 0.1380(3) -0.2679(9) 0.057(4) Uani 1 1 d . . . . .
H138 H 0.680088 0.132433 -0.313907 0.069 Uiso 1 1 calc R . . . .
C139 C 0.7659(12) 0.1390(4) -0.2344(8) 0.054(4) Uani 1 1 d . . . . .
H139 H 0.821272 0.134893 -0.258017 0.065 Uiso 1 1 calc R . . . .
C140 C 0.5064(11) 0.1446(3) -0.2732(10) 0.064(5) Uani 1 1 d D . . . .
H14C H 0.467435 0.159110 -0.258472 0.076 Uiso 1 1 calc R . . . .
H14D H 0.517024 0.146603 -0.322501 0.076 Uiso 1 1 calc R . . . .
C141 C 0.4362(9) 0.1170(2) -0.1906(5) 0.070(2) Uani 1 1 d D U . . .
C146 C 0.4762(8) 0.0953(2) -0.1613(6) 0.067(2) Uani 1 1 d DG U . . .
C145 C 0.4595(8) 0.0894(2) -0.0937(7) 0.073(2) Uani 1 1 d G U . . .
H145 H 0.486835 0.074595 -0.073647 0.088 Uiso 1 1 calc R . . . .
C144 C 0.4029(9) 0.1052(3) -0.0555(5) 0.076(2) Uani 1 1 d G U . . .
H144 H 0.391533 0.101157 -0.009289 0.091 Uiso 1 1 calc R . . . .
C143 C 0.3629(8) 0.1269(2) -0.0848(6) 0.074(2) Uani 1 1 d G U . . .
H143 H 0.324258 0.137662 -0.058694 0.089 Uiso 1 1 calc R . . . .
C142 C 0.3796(8) 0.1328(2) -0.1524(7) 0.072(2) Uani 1 1 d G U . . .
H142 H 0.352282 0.147605 -0.172457 0.087 Uiso 1 1 calc R . . . .
C147 C 0.6370(13) 0.0795(4) -0.1716(11) 0.083(6) Uani 1 1 d D U . . .
H14E H 0.638024 0.075449 -0.122397 0.099 Uiso 1 1 calc R . . . .
H14F H 0.665284 0.096565 -0.177471 0.099 Uiso 1 1 calc R . . . .
C148 C 0.6938(12) 0.0596(3) -0.2098(9) 0.100(7) Uani 1 1 d D U . . .
C149 C 0.6959(12) 0.0348(3) -0.1852(9) 0.102(7) Uani 1 1 d G U . . .
H149 H 0.656656 0.030037 -0.148998 0.123 Uiso 1 1 calc R . . . .
C150 C 0.7554(15) 0.0169(3) -0.2136(12) 0.132(10) Uani 1 1 d G U . . .
H150 H 0.756771 -0.000032 -0.196821 0.158 Uiso 1 1 calc R . . . .
C151 C 0.8128(15) 0.0239(3) -0.2666(12) 0.139(10) Uani 1 1 d DG U . . .
C152 C 0.8107(14) 0.0487(3) -0.2912(10) 0.120(9) Uani 1 1 d G U . . .
H152 H 0.849961 0.053465 -0.327477 0.144 Uiso 1 1 calc R . . . .
C153 C 0.7513(14) 0.0666(2) -0.2628(10) 0.103(7) Uani 1 1 d G U . . .
H153 H 0.749847 0.083535 -0.279655 0.124 Uiso 1 1 calc R . . . .
C154 C 0.885(2) 0.0052(6) -0.2989(18) 0.191(8) Uani 1 1 d D U . . .
H15A H 0.856643 -0.012014 -0.303023 0.230 Uiso 1 1 calc R . . . .
H15B H 0.900083 0.011109 -0.345177 0.230 Uiso 1 1 calc R . . . .
C155 C 1.0435(16) 0.0218(3) -0.2813(14) 0.184(6) Uani 1 1 d D U . . .
C156 C 1.0659(16) 0.0235(3) -0.3495(12) 0.186(6) Uani 1 1 d G U . . .
H156 H 1.037346 0.012260 -0.381890 0.223 Uiso 1 1 calc R . . . .
C157 C 1.1300(17) 0.0417(4) -0.3704(11) 0.187(6) Uani 1 1 d G U . . .
H157 H 1.145358 0.042859 -0.417082 0.224 Uiso 1 1 calc R . . . .
C158 C 1.1718(15) 0.0581(3) -0.3231(13) 0.186(6) Uani 1 1 d G U . . .
H158 H 1.215630 0.070572 -0.337355 0.224 Uiso 1 1 calc R . . . .
C159 C 1.1494(17) 0.0564(3) -0.2548(12) 0.185(6) Uani 1 1 d G U . . .
H159 H 1.177891 0.067685 -0.222435 0.222 Uiso 1 1 calc R . . . .
C160 C 1.0852(19) 0.0383(4) -0.2339(11) 0.184(6) Uani 1 1 d DG U . . .
C161 C 0.9756(19) 0.0599(3) -0.1520(16) 0.103(8) Uani 1 1 d D U . . .
H16B H 0.951458 0.058068 -0.105461 0.123 Uiso 1 1 calc R . . . .
H16C H 0.921369 0.058907 -0.184717 0.123 Uiso 1 1 calc R . . . .
C162 C 1.025(2) 0.0863(4) -0.1589(16) 0.096(7) Uani 1 1 d D U . . .
C163 C 1.0664(19) 0.0944(6) -0.1058(16) 0.095(7) Uani 1 1 d . U . . .
H163 H 1.067349 0.084866 -0.064761 0.114 Uiso 1 1 calc R . . . .
C164 C 1.1131(15) 0.1196(4) -0.1098(13) 0.079(6) Uani 1 1 d . U . . .
H164 H 1.145730 0.126326 -0.070941 0.095 Uiso 1 1 calc R . . . .
C165 C 1.1094(12) 0.1331(3) -0.1699(10) 0.065(5) Uani 1 1 d D U . . .
C166 C 1.0627(15) 0.1230(5) -0.2241(13) 0.080(6) Uani 1 1 d . U . . .
H166 H 1.057722 0.132356 -0.265491 0.096 Uiso 1 1 calc R . . . .
C167 C 1.0215(19) 0.0990(4) -0.2198(14) 0.089(7) Uani 1 1 d . U . . .
H167 H 0.991148 0.091574 -0.258632 0.106 Uiso 1 1 calc R . . . .
C168 C 1.1607(11) 0.1583(3) -0.1732(9) 0.056(4) Uani 1 1 d D U . . .
H16D H 1.217738 0.157711 -0.143106 0.067 Uiso 1 1 calc R . . . .
H16E H 1.180886 0.161344 -0.220356 0.067 Uiso 1 1 calc R . . . .
O1W O 0.8626(11) 0.3007(4) 0.3267(6) 0.086(5) Uani 1 1 d . . . . .
O3W O 0.6375(9) 0.2005(3) -0.3126(10) 0.106(7) Uani 1 1 d . . . . .
O4W O 0.5893(10) 0.2155(4) -0.1964(9) 0.098(6) Uani 1 1 d . . . . .
O2W O 0.9135(10) 0.2829(4) 0.2070(8) 0.090(5) Uani 1 1 d . . . . .
O12G O 1.2596(14) 0.1232(7) -0.3178(12) 0.108(10) Uani 0.654(17) 1 d . U P . .
O1G O 0.7703(18) -0.1342(5) -0.3253(16) 0.136(8) Uani 0.847(19) 1 d . U P . .
O6W O 1.219(4) 0.0420(15) -0.055(4) 0.25(3) Uani 0.5 1 d . U P . .
O5W O 0.6996(19) -0.0444(9) -0.073(2) 0.190(17) Uani 0.75 1 d . U P . .
C21G C 0.844(3) 0.1055(6) -0.413(2) 0.120(13) Uani 0.654(17) 1 d D U P . .
H21C H 0.884810 0.096193 -0.380483 0.180 Uiso 0.654(17) 1 calc R . P . .
H21D H 0.825765 0.094139 -0.450904 0.180 Uiso 0.654(17) 1 calc R . P . .
H21E H 0.787749 0.111396 -0.390425 0.180 Uiso 0.654(17) 1 calc R . P . .
C20G C 0.899(2) 0.1288(5) -0.4414(18) 0.099(9) Uani 0.654(17) 1 d D U P . .
C11G C 0.390(5) -0.1027(10) -0.416(4) 0.277(14) Uani 0.847(19) 1 d D U P . .
H11E H 0.393191 -0.105494 -0.366182 0.415 Uiso 0.847(19) 1 calc R . P . .
H11F H 0.325716 -0.097422 -0.429187 0.415 Uiso 0.847(19) 1 calc R . P . .
H11G H 0.434487 -0.089454 -0.427833 0.415 Uiso 0.847(19) 1 calc R . P . .
C9G C 0.415(3) -0.1291(9) -0.454(3) 0.268(4) Uani 0.847(19) 1 d D U P . .
C22G C 0.891(5) 0.1558(6) -0.409(2) 0.18(2) Uani 0.654(17) 1 d D U P . .
H22A H 0.834679 0.164353 -0.428327 0.272 Uiso 0.654(17) 1 calc R . P . .
H22B H 0.946946 0.165771 -0.419936 0.272 Uiso 0.654(17) 1 calc R . P . .
H22C H 0.886068 0.154252 -0.359950 0.272 Uiso 0.654(17) 1 calc R . P . .
C16G C 1.136(3) 0.1877(6) -0.4617(18) 0.108(10) Uani 0.654(17) 1 d D U P . .
H16F H 1.202384 0.191393 -0.471144 0.162 Uiso 0.654(17) 1 calc R . P . .
H16G H 1.117848 0.197147 -0.421279 0.162 Uiso 0.654(17) 1 calc R . P . .
H16H H 1.096419 0.192774 -0.500861 0.162 Uiso 0.654(17) 1 calc R . P . .
C5G C 0.622(6) -0.1814(9) -0.460(3) 0.30(4) Uani 0.847(19) 1 d D U P . .
H5GA H 0.616956 -0.180204 -0.410752 0.451 Uiso 0.847(19) 1 calc R . P . .
H5GB H 0.656928 -0.196823 -0.471796 0.451 Uiso 0.847(19) 1 calc R . P . .
H5GC H 0.558522 -0.182241 -0.481435 0.451 Uiso 0.847(19) 1 calc R . P . .
C10G C 0.360(5) -0.1509(11) -0.413(3) 0.272(14) Uani 0.847(19) 1 d D U P . .
H10D H 0.378641 -0.167720 -0.428870 0.408 Uiso 0.847(19) 1 calc R . P . .
H10E H 0.292103 -0.148643 -0.419583 0.408 Uiso 0.847(19) 1 calc R . P . .
H10F H 0.376519 -0.149376 -0.363867 0.408 Uiso 0.847(19) 1 calc R . P . .
C19G C 0.952(2) 0.1254(6) -0.496(2) 0.104(9) Uani 0.654(17) 1 d D U P . .
H19G H 0.959248 0.109298 -0.517132 0.125 Uiso 0.654(17) 1 calc R . P . .
C18G C 1.002(3) 0.1502(9) -0.522(3) 0.136(11) Uani 0.654(17) 1 d D U P . .
H18B H 0.979061 0.154230 -0.568684 0.164 Uiso 0.654(17) 1 calc R . P . .
H18C H 0.986815 0.164749 -0.492093 0.164 Uiso 0.654(17) 1 calc R . P . .
C4G C 0.675(4) -0.1570(10) -0.488(2) 0.191(4) Uani 0.847(19) 1 d D U P . .
H4G H 0.742559 -0.161413 -0.496500 0.229 Uiso 0.847(19) 1 calc R . P . .
C15G C 1.125(3) 0.1585(7) -0.449(2) 0.128(10) Uani 0.654(17) 1 d D U P . .
H15G H 1.073149 0.154221 -0.417038 0.154 Uiso 0.654(17) 1 calc R . P . .
C7G C 0.509(4) -0.1558(12) -0.547(3) 0.233(4) Uani 0.847(19) 1 d D U P . .
H7GA H 0.474596 -0.157253 -0.591701 0.280 Uiso 0.847(19) 1 calc R . P . .
H7GB H 0.498472 -0.171589 -0.520966 0.280 Uiso 0.847(19) 1 calc R . P . .
C8G C 0.472(3) -0.1318(10) -0.507(3) 0.255(4) Uani 0.847(19) 1 d D U P . .
H8G H 0.496269 -0.116093 -0.522729 0.306 Uiso 0.847(19) 1 calc R . P . .
C17G C 1.111(3) 0.1463(8) -0.521(2) 0.136(11) Uani 0.654(17) 1 d D U P . .
H17B H 1.142460 0.156005 -0.557542 0.164 Uiso 0.654(17) 1 calc R . P . .
H17C H 1.129735 0.128100 -0.522968 0.164 Uiso 0.654(17) 1 calc R . P . .
C6G C 0.620(3) -0.1515(11) -0.558(2) 0.222(4) Uani 0.847(19) 1 d D U P . .
H6GA H 0.642678 -0.163121 -0.594137 0.266 Uiso 0.847(19) 1 calc R . P . .
H6GB H 0.632038 -0.133732 -0.573084 0.266 Uiso 0.847(19) 1 calc R . P . .
C2G C 0.766(4) -0.1380(11) -0.386(3) 0.178(4) Uani 0.847(19) 1 d D U P . .
H2G H 0.822563 -0.141273 -0.409715 0.214 Uiso 0.847(19) 1 calc R . P . .
C13G C 1.231(3) 0.1262(8) -0.372(2) 0.109(10) Uani 0.654(17) 1 d D U P . .
H13G H 1.204846 0.111112 -0.391290 0.131 Uiso 0.654(17) 1 calc R . P . .
C14G C 1.225(3) 0.1492(7) -0.423(3) 0.131(11) Uani 0.654(17) 1 d D U P . .
H14G H 1.261294 0.144633 -0.463515 0.157 Uiso 0.654(17) 1 calc R . P . .
H14H H 1.257334 0.163880 -0.400995 0.157 Uiso 0.654(17) 1 calc R . P . .
C3G C 0.670(3) -0.1376(9) -0.426(3) 0.201(4) Uani 0.847(19) 1 d D U P . .
H3GA H 0.657259 -0.120235 -0.443485 0.242 Uiso 0.847(19) 1 calc R . P . .
H3GB H 0.619249 -0.142576 -0.395729 0.242 Uiso 0.847(19) 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pd1 Cl1 2.316(4) . ?
Pd1 Cl2 2.304(3) . ?
Pd1 N1 2.025(10) . ?
Pd1 N2 2.075(12) . ?
Pd2 Cl3 2.297(4) . ?
Pd2 Cl4 2.309(3) . ?
Pd2 N3 2.054(11) . ?
Pd2 N4 2.061(13) . ?
Pd3 Cl5 2.297(4) . ?
Pd3 Cl6 2.288(4) . ?
Pd3 N5 2.019(12) . ?
Pd3 N6 2.042(13) . ?
Pd4 Cl7 2.302(4) . ?
Pd4 Cl8 2.302(4) . ?
Pd4 N7 2.056(13) . ?
Pd4 N8 2.060(11) . ?
Pd5 Cl9 2.278(7) . ?
Pd5 Cl10 2.307(7) . ?
Pd5 N9 2.033(15) . ?
Pd5 N10 2.037(15) . ?
Pd6 Cl11 2.271(10) . ?
Pd6 Cl12 2.344(18) . ?
Pd6 N11 1.95(2) . ?
Pd6 N12 2.026(19) . ?
Pd7 Cl13 2.322(3) . ?
Pd7 Cl14 2.309(3) . ?
Pd7 N13 2.051(9) . ?
Pd7 N14 2.048(13) . ?
Pd8 Cl15 2.297(4) . ?
Pd8 Cl16 2.304(4) . ?
Pd8 N15 2.048(12) . ?
Pd8 N16 2.058(15) . ?
Pd9 Cl17 2.305(4) . ?
Pd9 Cl18 2.294(4) . ?
Pd9 N17 2.035(12) . ?
Pd9 N18 2.043(13) . ?
Pd10 Cl19 2.297(4) . ?
Pd10 Cl20 2.299(4) . ?
Pd10 N19 2.073(12) . ?
Pd10 N20 2.033(10) . ?
Pd11 Cl21 2.279(8) . ?
Pd11 Cl22 2.290(7) . ?
Pd11 N21 1.989(16) . ?
Pd11 N22 2.066(16) . ?
Pd12 Cl23 2.299(10) . ?
Pd12 Cl24 2.338(14) . ?
Pd12 N23 1.94(2) . ?
Pd12 N24 1.989(17) . ?
N1 H1 1.0000 . ?
N1 C1 1.50(2) . ?
N1 C42 1.536(14) . ?
N2 H2 1.0000 . ?
N2 C6 1.469(17) . ?
N2 C7 1.517(15) . ?
N3 H3 1.0000 . ?
N3 C14 1.503(16) . ?
N3 C15 1.48(2) . ?
N4 H4 1.0000 . ?
N4 C20 1.50(2) . ?
N4 C21 1.523(19) . ?
N5 H5 1.0000 . ?
N5 C28 1.494(15) . ?
N5 C29 1.56(2) . ?
N6 H6 1.0000 . ?
N6 C34 1.46(2) . ?
N6 C35 1.520(15) . ?
N7 H7 1.0000 . ?
N7 C43 1.467(15) . ?
N7 C84 1.524(16) . ?
N8 H8 1.0000 . ?
N8 C48 1.473(14) . ?
N8 C49 1.510(15) . ?
N9 H9A 1.0000 . ?
N9 C56 1.518(17) . ?
N9 C57 1.423(15) . ?
N10 H10A 1.0000 . ?
N10 C62 1.420(14) . ?
N10 C63 1.53(2) . ?
N11 H11 1.0000 . ?
N11 C70 1.53(2) . ?
N11 C71 1.526(19) . ?
N12 H12A 1.0000 . ?
N12 C76 1.433(19) . ?
N12 C77 1.56(2) . ?
N13 H13A 1.0000 . ?
N13 C85 1.409(18) . ?
N13 C126 1.500(15) . ?
N14 H14 1.0000 . ?
N14 C90 1.496(17) . ?
N14 C91 1.447(16) . ?
N15 H15 1.0000 . ?
N15 C98 1.501(15) . ?
N15 C99 1.49(2) . ?
N16 H16A 1.0000 . ?
N16 C104 1.44(2) . ?
N16 C105 1.469(19) . ?
N17 H17A 1.0000 . ?
N17 C112 1.524(17) . ?
N17 C113 1.55(2) . ?
N18 H18A 1.0000 . ?
N18 C118 1.460(19) . ?
N18 C119 1.515(15) . ?
N19 H19A 1.0000 . ?
N19 C127 1.478(15) . ?
N19 C168 1.490(15) . ?
N20 H20 1.0000 . ?
N20 C132 1.457(15) . ?
N20 C133 1.493(16) . ?
N21 H21 1.0000 . ?
N21 C140 1.479(17) . ?
N21 C141 1.446(15) . ?
N22 H22 1.0000 . ?
N22 C146 1.435(15) . ?
N22 C147 1.470(19) . ?
N23 H23A 1.0000 . ?
N23 C154 1.50(2) . ?
N23 C155 1.470(18) . ?
N24 H24A 1.0000 . ?
N24 C160 1.473(19) . ?
N24 C161 1.52(2) . ?
C1 C2 1.357(19) . ?
C1 C6 1.41(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.43(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.41(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.43(2) . ?
C5 H5A 0.9500 . ?
C5 C6 1.34(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(19) . ?
C8 C9 1.432(18) . ?
C8 C13 1.35(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.41(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.37(2) . ?
C11 C12 1.44(2) . ?
C11 C14 1.507(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.37(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.44(2) . ?
C15 C20 1.25(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.32(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.45(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.38(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.44(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.49(2) . ?
C22 C23 1.40(3) . ?
C22 C27 1.39(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.36(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.39(2) . ?
C25 C26 1.46(2) . ?
C25 C28 1.515(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.34(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.43(2) . ?
C29 C34 1.281(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.28(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.43(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.36(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.491(16) . ?
C36 C37 1.38(2) . ?
C36 C41 1.42(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.359(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.38(2) . ?
C39 C40 1.38(2) . ?
C39 C42 1.495(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(17) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.39(2) . ?
C43 C48 1.367(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.31(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.37(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.39(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.418(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.477(17) . ?
C50 C51 1.37(2) . ?
C50 C55 1.40(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.42(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.39(2) . ?
C53 C54 1.36(2) . ?
C53 C56 1.501(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.41(2) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.530(17) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70 1.52(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.51(2) . ?
C78 C79 1.50(4) . ?
C78 C83 1.36(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.27(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.43(3) . ?
C81 C82 1.34(3) . ?
C81 C84 1.479(18) . ?
C82 H82 0.9500 . ?
C82 C83 1.46(4) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.407(18) . ?
C85 C90 1.38(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.36(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.36(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.36(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.40(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.466(18) . ?
C92 C93 1.46(2) . ?
C92 C97 1.363(19) . ?
C93 H93 0.9500 . ?
C93 C94 1.404(19) . ?
C94 H94 0.9500 . ?
C94 C95 1.36(2) . ?
C95 C96 1.43(2) . ?
C95 C98 1.497(19) . ?
C96 H96 0.9500 . ?
C96 C97 1.352(19) . ?
C97 H97 0.9500 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.51(2) . ?
C99 C104 1.28(2) . ?
C100 H100 0.9500 . ?
C100 C101 1.40(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.33(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.39(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.45(3) . ?
C105 H10B 0.9900 . ?
C105 H10C 0.9900 . ?
C105 C106 1.53(2) . ?
C106 C107 1.39(2) . ?
C106 C111 1.37(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.40(2) . ?
C108 H108 0.9500 . ?
C108 C109 1.35(2) . ?
C109 C110 1.41(2) . ?
C109 C112 1.50(2) . ?
C110 H110 0.9500 . ?
C110 C111 1.42(2) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.30(2) . ?
C113 C118 1.327(19) . ?
C114 H114 0.9500 . ?
C114 C115 1.51(2) . ?
C115 H115 0.9500 . ?
C115 C116 1.40(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.36(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.37(2) . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
C119 C120 1.524(17) . ?
C120 C121 1.39(2) . ?
C120 C125 1.36(2) . ?
C121 H121 0.9500 . ?
C121 C122 1.399(17) . ?
C122 H122 0.9500 . ?
C122 C123 1.42(2) . ?
C123 C124 1.36(2) . ?
C123 C126 1.525(16) . ?
C124 H124 0.9500 . ?
C124 C125 1.429(18) . ?
C125 H125 0.9500 . ?
C126 H12B 0.9900 . ?
C126 H12C 0.9900 . ?
C127 C128 1.38(2) . ?
C127 C132 1.40(2) . ?
C128 H128 0.9500 . ?
C128 C129 1.44(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.39(2) . ?
C130 H130 0.9500 . ?
C130 C131 1.39(2) . ?
C131 H131 0.9500 . ?
C131 C132 1.36(2) . ?
C133 H13B 0.9900 . ?
C133 H13C 0.9900 . ?
C133 C134 1.548(16) . ?
C134 C135 1.37(2) . ?
C134 C139 1.37(2) . ?
C135 H135 0.9500 . ?
C135 C136 1.38(2) . ?
C136 H136 0.9500 . ?
C136 C137 1.39(2) . ?
C137 C138 1.41(2) . ?
C137 C140 1.522(17) . ?
C138 H138 0.9500 . ?
C138 C139 1.33(2) . ?
C139 H139 0.9500 . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C141 C146 1.3900 . ?
C141 C142 1.3900 . ?
C146 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C142 1.3900 . ?
C142 H142 0.9500 . ?
C147 H14E 0.9900 . ?
C147 H14F 0.9900 . ?
C147 C148 1.530(18) . ?
C148 C149 1.3900 . ?
C148 C153 1.3900 . ?
C149 H149 0.9500 . ?
C149 C150 1.3900 . ?
C150 H150 0.9500 . ?
C150 C151 1.3900 . ?
C151 C152 1.3900 . ?
C151 C154 1.57(2) . ?
C152 H152 0.9500 . ?
C152 C153 1.3900 . ?
C153 H153 0.9500 . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C155 C156 1.3900 . ?
C155 C160 1.3900 . ?
C156 H156 0.9500 . ?
C156 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C161 H16B 0.9900 . ?
C161 H16C 0.9900 . ?
C161 C162 1.57(2) . ?
C162 C163 1.25(4) . ?
C162 C167 1.37(4) . ?
C163 H163 0.9500 . ?
C163 C164 1.48(4) . ?
C164 H164 0.9500 . ?
C164 C165 1.38(3) . ?
C165 C166 1.35(3) . ?
C165 C168 1.513(19) . ?
C166 H166 0.9500 . ?
C166 C167 1.39(3) . ?
C167 H167 0.9500 . ?
C168 H16D 0.9900 . ?
C168 H16E 0.9900 . ?
O12G C13G 1.14(4) . ?
O1G C2G 1.21(5) . ?
C21G H21C 0.9800 . ?
C21G H21D 0.9800 . ?
C21G H21E 0.9800 . ?
C21G C20G 1.56(3) . ?
C20G C22G 1.55(3) . ?
C20G C19G 1.34(5) . ?
C11G H11E 0.9800 . ?
C11G H11F 0.9800 . ?
C11G H11G 0.9800 . ?
C11G C9G 1.62(3) . ?
C9G C10G 1.62(3) . ?
C9G C8G 1.33(7) . ?
C22G H22A 0.9800 . ?
C22G H22B 0.9800 . ?
C22G H22C 0.9800 . ?
C16G H16F 0.9800 . ?
C16G H16G 0.9800 . ?
C16G H16H 0.9800 . ?
C16G C15G 1.56(3) . ?
C5G H5GA 0.9800 . ?
C5G H5GB 0.9800 . ?
C5G H5GC 0.9800 . ?
C5G C4G 1.59(3) . ?
C10G H10D 0.9800 . ?
C10G H10E 0.9800 . ?
C10G H10F 0.9800 . ?
C19G H19G 0.9500 . ?
C19G C18G 1.58(3) . ?
C18G H18B 0.9900 . ?
C18G H18C 0.9900 . ?
C18G C17G 1.56(3) . ?
C4G H4G 1.0000 . ?
C4G C6G 1.60(3) . ?
C4G C3G 1.59(3) . ?
C15G H15G 1.0000 . ?
C15G C17G 1.57(3) . ?
C15G C14G 1.58(3) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C7G C8G 1.59(3) . ?
C7G C6G 1.62(3) . ?
C8G H8G 0.9500 . ?
C17G H17B 0.9900 . ?
C17G H17C 0.9900 . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C2G H2G 0.9500 . ?
C2G C3G 1.55(3) . ?
C13G H13G 0.9500 . ?
C13G C14G 1.57(3) . ?
C14G H14G 0.9900 . ?
C14G H14H 0.9900 . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?

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
Cl2 Pd1 Cl1 93.90(13) . . ?
N1 Pd1 Cl1 91.1(4) . . ?
N1 Pd1 Cl2 170.8(3) . . ?
N1 Pd1 N2 85.6(5) . . ?
N2 Pd1 Cl1 175.4(3) . . ?
N2 Pd1 Cl2 89.8(3) . . ?
Cl3 Pd2 Cl4 93.06(15) . . ?
N3 Pd2 Cl3 90.2(4) . . ?
N3 Pd2 Cl4 176.1(4) . . ?
N3 Pd2 N4 85.3(5) . . ?
N4 Pd2 Cl3 175.4(3) . . ?
N4 Pd2 Cl4 91.5(4) . . ?
Cl6 Pd3 Cl5 92.79(17) . . ?
N5 Pd3 Cl5 90.8(4) . . ?
N5 Pd3 Cl6 176.4(4) . . ?
N5 Pd3 N6 83.8(5) . . ?
N6 Pd3 Cl5 174.0(3) . . ?
N6 Pd3 Cl6 92.6(4) . . ?
Cl7 Pd4 Cl8 94.01(14) . . ?
N7 Pd4 Cl7 91.9(3) . . ?
N7 Pd4 Cl8 173.7(4) . . ?
N7 Pd4 N8 84.1(4) . . ?
N8 Pd4 Cl7 175.9(3) . . ?
N8 Pd4 Cl8 90.0(3) . . ?
Cl9 Pd5 Cl10 92.6(3) . . ?
N9 Pd5 Cl9 89.3(5) . . ?
N9 Pd5 Cl10 171.5(5) . . ?
N9 Pd5 N10 85.9(5) . . ?
N10 Pd5 Cl9 175.1(4) . . ?
N10 Pd5 Cl10 92.3(4) . . ?
Cl11 Pd6 Cl12 91.4(6) . . ?
N11 Pd6 Cl11 93.2(7) . . ?
N11 Pd6 Cl12 175.4(7) . . ?
N11 Pd6 N12 86.8(8) . . ?
N12 Pd6 Cl11 178.3(7) . . ?
N12 Pd6 Cl12 88.6(8) . . ?
Cl14 Pd7 Cl13 93.93(12) . . ?
N13 Pd7 Cl13 92.3(3) . . ?
N13 Pd7 Cl14 170.3(3) . . ?
N14 Pd7 Cl13 174.5(3) . . ?
N14 Pd7 Cl14 89.8(3) . . ?
N14 Pd7 N13 84.5(4) . . ?
Cl15 Pd8 Cl16 92.65(16) . . ?
N15 Pd8 Cl15 90.1(4) . . ?
N15 Pd8 Cl16 176.5(4) . . ?
N15 Pd8 N16 85.0(5) . . ?
N16 Pd8 Cl15 175.1(3) . . ?
N16 Pd8 Cl16 92.2(3) . . ?
Cl18 Pd9 Cl17 92.60(15) . . ?
N17 Pd9 Cl17 91.6(4) . . ?
N17 Pd9 Cl18 175.5(4) . . ?
N17 Pd9 N18 83.6(5) . . ?
N18 Pd9 Cl17 174.4(3) . . ?
N18 Pd9 Cl18 92.3(3) . . ?
Cl19 Pd10 Cl20 93.80(14) . . ?
N19 Pd10 Cl19 90.6(3) . . ?
N19 Pd10 Cl20 175.3(4) . . ?
N20 Pd10 Cl19 175.1(3) . . ?
N20 Pd10 Cl20 90.8(3) . . ?
N20 Pd10 N19 84.8(4) . . ?
Cl21 Pd11 Cl22 92.5(3) . . ?
N21 Pd11 Cl21 89.2(5) . . ?
N21 Pd11 Cl22 171.6(5) . . ?
N21 Pd11 N22 85.4(6) . . ?
N22 Pd11 Cl21 172.8(5) . . ?
N22 Pd11 Cl22 93.6(5) . . ?
Cl23 Pd12 Cl24 92.7(4) . . ?
N23 Pd12 Cl23 91.0(6) . . ?
N23 Pd12 Cl24 175.7(7) . . ?
N23 Pd12 N24 86.7(8) . . ?
N24 Pd12 Cl23 177.5(9) . . ?
N24 Pd12 Cl24 89.6(8) . . ?
Pd1 N1 H1 107.5 . . ?
C1 N1 Pd1 107.9(8) . . ?
C1 N1 H1 107.5 . . ?
C1 N1 C42 112.4(10) . . ?
C42 N1 Pd1 113.7(7) . . ?
C42 N1 H1 107.5 . . ?
Pd1 N2 H2 106.6 . . ?
C6 N2 Pd1 107.6(8) . . ?
C6 N2 H2 106.6 . . ?
C6 N2 C7 115.5(10) . . ?
C7 N2 Pd1 113.3(9) . . ?
C7 N2 H2 106.6 . . ?
Pd2 N3 H3 108.4 . . ?
C14 N3 Pd2 110.6(9) . . ?
C14 N3 H3 108.4 . . ?
C15 N3 Pd2 105.7(9) . . ?
C15 N3 H3 108.4 . . ?
C15 N3 C14 115.1(12) . . ?
Pd2 N4 H4 106.4 . . ?
C20 N4 Pd2 104.0(11) . . ?
C20 N4 H4 106.4 . . ?
C20 N4 C21 116.9(13) . . ?
C21 N4 Pd2 115.9(10) . . ?
C21 N4 H4 106.4 . . ?
Pd3 N5 H5 108.9 . . ?
C28 N5 Pd3 108.2(8) . . ?
C28 N5 H5 108.9 . . ?
C28 N5 C29 114.1(11) . . ?
C29 N5 Pd3 107.7(8) . . ?
C29 N5 H5 108.9 . . ?
Pd3 N6 H6 104.8 . . ?
C34 N6 Pd3 109.4(8) . . ?
C34 N6 H6 104.8 . . ?
C34 N6 C35 115.0(12) . . ?
C35 N6 Pd3 116.7(9) . . ?
C35 N6 H6 104.8 . . ?
Pd4 N7 H7 106.6 . . ?
C43 N7 Pd4 108.7(8) . . ?
C43 N7 H7 106.6 . . ?
C43 N7 C84 113.9(12) . . ?
C84 N7 Pd4 114.0(10) . . ?
C84 N7 H7 106.6 . . ?
Pd4 N8 H8 107.8 . . ?
C48 N8 Pd4 106.5(8) . . ?
C48 N8 H8 107.8 . . ?
C48 N8 C49 116.0(11) . . ?
C49 N8 Pd4 110.8(8) . . ?
C49 N8 H8 107.8 . . ?
Pd5 N9 H9A 106.8 . . ?
C56 N9 Pd5 119.0(12) . . ?
C56 N9 H9A 106.8 . . ?
C57 N9 Pd5 106.5(8) . . ?
C57 N9 H9A 106.8 . . ?
C57 N9 C56 110.3(13) . . ?
Pd5 N10 H10A 109.4 . . ?
C62 N10 Pd5 106.1(9) . . ?
C62 N10 H10A 109.4 . . ?
C62 N10 C63 109.8(12) . . ?
C63 N10 Pd5 112.6(12) . . ?
C63 N10 H10A 109.4 . . ?
Pd6 N11 H11 103.0 . . ?
C70 N11 Pd6 115.5(19) . . ?
C70 N11 H11 103.0 . . ?
C71 N11 Pd6 107.1(15) . . ?
C71 N11 H11 103.0 . . ?
C71 N11 C70 123(2) . . ?
Pd6 N12 H12A 111.6 . . ?
C76 N12 Pd6 107.9(14) . . ?
C76 N12 H12A 111.6 . . ?
C76 N12 C77 106(2) . . ?
C77 N12 Pd6 108.4(16) . . ?
C77 N12 H12A 111.6 . . ?
Pd7 N13 H13A 107.5 . . ?
C85 N13 Pd7 107.0(8) . . ?
C85 N13 H13A 107.5 . . ?
C85 N13 C126 116.4(10) . . ?
C126 N13 Pd7 110.7(7) . . ?
C126 N13 H13A 107.5 . . ?
Pd7 N14 H14 106.5 . . ?
C90 N14 Pd7 106.6(8) . . ?
C90 N14 H14 106.5 . . ?
C91 N14 Pd7 116.6(10) . . ?
C91 N14 H14 106.5 . . ?
C91 N14 C90 113.6(11) . . ?
Pd8 N15 H15 108.5 . . ?
C98 N15 Pd8 110.5(9) . . ?
C98 N15 H15 108.5 . . ?
C99 N15 Pd8 103.5(9) . . ?
C99 N15 H15 108.5 . . ?
C99 N15 C98 116.8(12) . . ?
Pd8 N16 H16A 106.6 . . ?
C104 N16 Pd8 107.7(9) . . ?
C104 N16 H16A 106.6 . . ?
C104 N16 C105 114.9(14) . . ?
C105 N16 Pd8 114.0(12) . . ?
C105 N16 H16A 106.6 . . ?
Pd9 N17 H17A 108.3 . . ?
C112 N17 Pd9 109.1(9) . . ?
C112 N17 H17A 108.3 . . ?
C112 N17 C113 113.1(12) . . ?
C113 N17 Pd9 109.6(8) . . ?
C113 N17 H17A 108.3 . . ?
Pd9 N18 H18A 105.3 . . ?
C118 N18 Pd9 109.2(8) . . ?
C118 N18 H18A 105.3 . . ?
C118 N18 C119 113.9(12) . . ?
C119 N18 Pd9 116.9(9) . . ?
C119 N18 H18A 105.3 . . ?
Pd10 N19 H19A 106.5 . . ?
C127 N19 Pd10 106.4(8) . . ?
C127 N19 H19A 106.5 . . ?
C127 N19 C168 115.1(12) . . ?
C168 N19 Pd10 115.2(10) . . ?
C168 N19 H19A 106.5 . . ?
Pd10 N20 H20 107.8 . . ?
C132 N20 Pd10 109.9(8) . . ?
C132 N20 H20 107.8 . . ?
C132 N20 C133 112.1(11) . . ?
C133 N20 Pd10 111.2(8) . . ?
C133 N20 H20 107.8 . . ?
Pd11 N21 H21 105.6 . . ?
C140 N21 Pd11 119.5(12) . . ?
C140 N21 H21 105.6 . . ?
C141 N21 Pd11 108.3(10) . . ?
C141 N21 H21 105.6 . . ?
C141 N21 C140 111.1(14) . . ?
Pd11 N22 H22 105.0 . . ?
C146 N22 Pd11 102.9(9) . . ?
C146 N22 H22 105.0 . . ?
C146 N22 C147 114.6(14) . . ?
C147 N22 Pd11 122.8(13) . . ?
C147 N22 H22 105.0 . . ?
Pd12 N23 H23A 103.5 . . ?
C154 N23 Pd12 126.2(19) . . ?
C154 N23 H23A 103.5 . . ?
C155 N23 Pd12 108.0(15) . . ?
C155 N23 H23A 103.5 . . ?
C155 N23 C154 110(2) . . ?
Pd12 N24 H24A 108.1 . . ?
C160 N24 Pd12 105.6(12) . . ?
C160 N24 H24A 108.1 . . ?
C160 N24 C161 116(2) . . ?
C161 N24 Pd12 110.7(14) . . ?
C161 N24 H24A 108.1 . . ?
C2 C1 N1 120.9(13) . . ?
C2 C1 C6 122.6(15) . . ?
C6 C1 N1 116.5(12) . . ?
C1 C2 H2A 121.8 . . ?
C1 C2 C3 116.5(15) . . ?
C3 C2 H2A 121.8 . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 C2 122.7(14) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 H4A 121.9 . . ?
C3 C4 C5 116.1(17) . . ?
C5 C4 H4A 121.9 . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 C4 122.0(15) . . ?
C6 C5 H5A 119.0 . . ?
C1 C6 N2 118.4(13) . . ?
C5 C6 N2 121.3(12) . . ?
C5 C6 C1 119.9(13) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 N2 112.4(10) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C8 C7 121.7(13) . . ?
C13 C8 C7 122.0(12) . . ?
C13 C8 C9 116.2(12) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(14) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(14) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.3(13) . . ?
C10 C11 C14 120.0(13) . . ?
C12 C11 C14 119.4(14) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 C11 117.3(13) . . ?
C13 C12 H12 121.4 . . ?
C8 C13 C12 125.6(12) . . ?
C8 C13 H13 117.2 . . ?
C12 C13 H13 117.2 . . ?
N3 C14 C11 114.4(11) . . ?
N3 C14 H14A 108.7 . . ?
N3 C14 H14B 108.7 . . ?
C11 C14 H14A 108.7 . . ?
C11 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 N3 119.3(15) . . ?
C20 C15 N3 119.4(17) . . ?
C20 C15 C16 121.2(18) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(17) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118(2) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 122.1 . . ?
C18 C19 C20 115.8(18) . . ?
C20 C19 H19 122.1 . . ?
C15 C20 N4 122(2) . . ?
C15 C20 C19 124.2(18) . . ?
C19 C20 N4 113.3(17) . . ?
N4 C21 H21A 109.9 . . ?
N4 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 N4 109.1(11) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C23 C22 C21 120.0(13) . . ?
C27 C22 C21 123.2(16) . . ?
C27 C22 C23 116.7(14) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.9(14) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(17) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 117.7(14) . . ?
C24 C25 C28 119.1(16) . . ?
C26 C25 C28 123.2(13) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.3(14) . . ?
C27 C26 H26 120.9 . . ?
C22 C27 H27 118.0 . . ?
C26 C27 C22 124.1(17) . . ?
C26 C27 H27 118.0 . . ?
N5 C28 C25 116.1(12) . . ?
N5 C28 H28A 108.3 . . ?
N5 C28 H28B 108.3 . . ?
C25 C28 H28A 108.3 . . ?
C25 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 N5 119.9(12) . . ?
C34 C29 N5 116.2(13) . . ?
C34 C29 C30 123.9(15) . . ?
C29 C30 H30 121.4 . . ?
C31 C30 C29 117.2(14) . . ?
C31 C30 H30 121.4 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(16) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(16) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(14) . . ?
C34 C33 H33 121.0 . . ?
C29 C34 N6 120.2(14) . . ?
C29 C34 C33 119.7(15) . . ?
C33 C34 N6 119.6(12) . . ?
N6 C35 H35A 109.7 . . ?
N6 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 N6 109.8(9) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C37 C36 C35 120.1(13) . . ?
C37 C36 C41 117.1(11) . . ?
C41 C36 C35 122.8(14) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(14) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 118.5 . . ?
C37 C38 C39 123.0(14) . . ?
C39 C38 H38 118.5 . . ?
C38 C39 C40 119.3(11) . . ?
C38 C39 C42 120.3(13) . . ?
C40 C39 C42 120.1(13) . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.3(14) . . ?
C41 C40 H40 120.9 . . ?
C36 C41 H41 118.9 . . ?
C40 C41 C36 122.1(14) . . ?
C40 C41 H41 118.9 . . ?
N1 C42 H42A 109.0 . . ?
N1 C42 H42B 109.0 . . ?
C39 C42 N1 113.0(10) . . ?
C39 C42 H42A 109.0 . . ?
C39 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 N7 124.5(15) . . ?
C48 C43 N7 117.0(13) . . ?
C48 C43 C44 118.4(14) . . ?
C43 C44 H44 118.3 . . ?
C45 C44 C43 123.5(19) . . ?
C45 C44 H44 118.3 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.3(16) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(16) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 121.1 . . ?
C46 C47 C48 117.9(12) . . ?
C48 C47 H47 121.1 . . ?
C43 C48 N8 119.3(12) . . ?
C43 C48 C47 119.6(12) . . ?
C47 C48 N8 121.0(11) . . ?
N8 C49 H49A 109.0 . . ?
N8 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 N8 113.1(12) . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C51 C50 C49 124.2(15) . . ?
C51 C50 C55 118.5(14) . . ?
C55 C50 C49 117.4(13) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(15) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(15) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C56 119.8(16) . . ?
C54 C53 C52 120.1(15) . . ?
C54 C53 C56 120.1(16) . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(15) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 C54 121.5(15) . . ?
C50 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
N9 C56 H56A 109.0 . . ?
N9 C56 H56B 109.0 . . ?
C53 C56 N9 112.8(13) . . ?
C53 C56 H56A 109.0 . . ?
C53 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 N9 121.6(9) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 N9 118.4(9) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 N10 119.8(9) . . ?
C61 C62 N10 120.2(9) . . ?
C61 C62 C57 120.0 . . ?
N10 C63 H63A 107.8 . . ?
N10 C63 H63B 107.8 . . ?
H63A C63 H63B 107.1 . . ?
C64 C63 N10 118.1(19) . . ?
C64 C63 H63A 107.8 . . ?
C64 C63 H63B 107.8 . . ?
C65 C64 C63 117.9(13) . . ?
C65 C64 C69 120.0 . . ?
C69 C64 C63 122.0(13) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C70 114(2) . . ?
C68 C67 C70 126(2) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
N11 C70 H70A 109.5 . . ?
N11 C70 H70B 109.5 . . ?
C67 C70 N11 111(2) . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 108.0 . . ?
C72 C71 N11 122.4(17) . . ?
C72 C71 C76 120.0 . . ?
C76 C71 N11 116.8(18) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 N12 117.1(19) . . ?
C75 C76 N12 122(2) . . ?
C75 C76 C71 120.0 . . ?
N12 C77 H77A 109.2 . . ?
N12 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C78 C77 N12 112.0(19) . . ?
C78 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C79 C78 C77 123(3) . . ?
C83 C78 C77 116(3) . . ?
C83 C78 C79 121(2) . . ?
C78 C79 H79 121.3 . . ?
C80 C79 C78 117(2) . . ?
C80 C79 H79 121.3 . . ?
C79 C80 H80 118.0 . . ?
C79 C80 C81 124(3) . . ?
C81 C80 H80 118.0 . . ?
C80 C81 C84 120(2) . . ?
C82 C81 C80 119(2) . . ?
C82 C81 C84 121.2(19) . . ?
C81 C82 H82 119.4 . . ?
C81 C82 C83 121(2) . . ?
C83 C82 H82 119.4 . . ?
C78 C83 C82 116(2) . . ?
C78 C83 H83 121.8 . . ?
C82 C83 H83 121.8 . . ?
N7 C84 H84A 108.8 . . ?
N7 C84 H84B 108.8 . . ?
C81 C84 N7 113.8(12) . . ?
C81 C84 H84A 108.8 . . ?
C81 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C86 C85 N13 122.2(12) . . ?
C90 C85 N13 120.3(12) . . ?
C90 C85 C86 117.4(14) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.5(13) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.8(14) . . ?
C88 C87 H87 120.1 . . ?
C87 C88 H88 118.6 . . ?
C89 C88 C87 122.8(16) . . ?
C89 C88 H88 118.6 . . ?
C88 C89 H89 121.6 . . ?
C88 C89 C90 116.8(15) . . ?
C90 C89 H89 121.6 . . ?
C85 C90 N14 116.3(13) . . ?
C85 C90 C89 122.4(13) . . ?
C89 C90 N14 121.3(13) . . ?
N14 C91 H91A 108.6 . . ?
N14 C91 H91B 108.6 . . ?
N14 C91 C92 114.8(11) . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 H91A 108.6 . . ?
C92 C91 H91B 108.6 . . ?
C93 C92 C91 118.0(12) . . ?
C97 C92 C91 122.3(13) . . ?
C97 C92 C93 119.7(12) . . ?
C92 C93 H93 122.3 . . ?
C94 C93 C92 115.4(12) . . ?
C94 C93 H93 122.3 . . ?
C93 C94 H94 117.4 . . ?
C95 C94 C93 125.3(14) . . ?
C95 C94 H94 117.3 . . ?
C94 C95 C96 116.0(13) . . ?
C94 C95 C98 122.3(14) . . ?
C96 C95 C98 121.6(13) . . ?
C95 C96 H96 119.0 . . ?
C97 C96 C95 121.9(12) . . ?
C97 C96 H96 119.0 . . ?
C92 C97 H97 119.2 . . ?
C96 C97 C92 121.7(14) . . ?
C96 C97 H97 119.2 . . ?
N15 C98 H98A 109.1 . . ?
N15 C98 H98B 109.1 . . ?
C95 C98 N15 112.7(11) . . ?
C95 C98 H98A 109.1 . . ?
C95 C98 H98B 109.1 . . ?
H98A C98 H98B 107.8 . . ?
N15 C99 C100 114.7(14) . . ?
C104 C99 N15 123.0(15) . . ?
C104 C99 C100 122.3(15) . . ?
C99 C100 H100 122.1 . . ?
C101 C100 C99 115.9(19) . . ?
C101 C100 H100 122.1 . . ?
C100 C101 H101 119.5 . . ?
C102 C101 C100 121(2) . . ?
C102 C101 H101 119.5 . . ?
C101 C102 H102 118.8 . . ?
C101 C102 C103 122(2) . . ?
C103 C102 H102 118.8 . . ?
C102 C103 H103 120.5 . . ?
C102 C103 C104 119.0(19) . . ?
C104 C103 H103 120.5 . . ?
N16 C104 C103 122.1(16) . . ?
C99 C104 N16 118.0(15) . . ?
C99 C104 C103 119.5(17) . . ?
N16 C105 H10B 109.0 . . ?
N16 C105 H10C 109.0 . . ?
N16 C105 C106 113.1(12) . . ?
H10B C105 H10C 107.8 . . ?
C106 C105 H10B 109.0 . . ?
C106 C105 H10C 109.0 . . ?
C107 C106 C105 121.3(17) . . ?
C111 C106 C105 117.6(15) . . ?
C111 C106 C107 120.8(14) . . ?
C106 C107 H107 121.0 . . ?
C106 C107 C108 118.0(18) . . ?
C108 C107 H107 121.0 . . ?
C107 C108 H108 118.7 . . ?
C109 C108 C107 122.7(16) . . ?
C109 C108 H108 118.7 . . ?
C108 C109 C110 119.7(14) . . ?
C108 C109 C112 122.7(13) . . ?
C110 C109 C112 117.5(15) . . ?
C109 C110 H110 120.8 . . ?
C109 C110 C111 118.3(16) . . ?
C111 C110 H110 120.8 . . ?
C106 C111 C110 120.4(15) . . ?
C106 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
N17 C112 H11A 108.6 . . ?
N17 C112 H11B 108.6 . . ?
C109 C112 N17 114.7(11) . . ?
C109 C112 H11A 108.6 . . ?
C109 C112 H11B 108.6 . . ?
H11A C112 H11B 107.6 . . ?
C114 C113 N17 116.5(12) . . ?
C114 C113 C118 130.4(16) . . ?
C118 C113 N17 113.1(13) . . ?
C113 C114 H114 123.5 . . ?
C113 C114 C115 113.0(14) . . ?
C115 C114 H114 123.5 . . ?
C114 C115 H115 121.4 . . ?
C116 C115 C114 117.2(14) . . ?
C116 C115 H115 121.4 . . ?
C115 C116 H116 119.4 . . ?
C117 C116 C115 121.3(16) . . ?
C117 C116 H116 119.4 . . ?
C116 C117 H117 119.8 . . ?
C116 C117 C118 120.3(14) . . ?
C118 C117 H117 119.8 . . ?
C113 C118 N18 121.9(14) . . ?
C113 C118 C117 117.1(14) . . ?
C117 C118 N18 120.9(12) . . ?
N18 C119 H11C 109.4 . . ?
N18 C119 H11D 109.4 . . ?
N18 C119 C120 111.3(10) . . ?
H11C C119 H11D 108.0 . . ?
C120 C119 H11C 109.4 . . ?
C120 C119 H11D 109.4 . . ?
C121 C120 C119 118.1(13) . . ?
C125 C120 C119 120.7(14) . . ?
C125 C120 C121 121.3(12) . . ?
C120 C121 H121 120.1 . . ?
C120 C121 C122 119.9(14) . . ?
C122 C121 H121 120.1 . . ?
C121 C122 H122 120.1 . . ?
C121 C122 C123 119.7(14) . . ?
C123 C122 H122 120.1 . . ?
C122 C123 C126 117.4(13) . . ?
C124 C123 C122 118.6(11) . . ?
C124 C123 C126 123.8(13) . . ?
C123 C124 H124 119.2 . . ?
C123 C124 C125 121.5(13) . . ?
C125 C124 H124 119.2 . . ?
C120 C125 C124 118.9(14) . . ?
C120 C125 H125 120.5 . . ?
C124 C125 H125 120.5 . . ?
N13 C126 C123 110.0(9) . . ?
N13 C126 H12B 109.7 . . ?
N13 C126 H12C 109.7 . . ?
C123 C126 H12B 109.7 . . ?
C123 C126 H12C 109.7 . . ?
H12B C126 H12C 108.2 . . ?
C128 C127 N19 120.0(13) . . ?
C128 C127 C132 120.9(12) . . ?
C132 C127 N19 119.0(12) . . ?
C127 C128 H128 120.9 . . ?
C127 C128 C129 118.3(13) . . ?
C129 C128 H128 120.9 . . ?
C128 C129 H129 120.2 . . ?
C130 C129 C128 119.6(15) . . ?
C130 C129 H129 120.2 . . ?
C129 C130 H130 120.2 . . ?
C131 C130 C129 119.5(15) . . ?
C131 C130 H130 120.2 . . ?
C130 C131 H131 119.3 . . ?
C132 C131 C130 121.5(16) . . ?
C132 C131 H131 119.3 . . ?
C127 C132 N20 116.4(12) . . ?
C131 C132 N20 123.6(13) . . ?
C131 C132 C127 119.5(13) . . ?
N20 C133 H13B 108.6 . . ?
N20 C133 H13C 108.6 . . ?
N20 C133 C134 114.7(12) . . ?
H13B C133 H13C 107.6 . . ?
C134 C133 H13B 108.6 . . ?
C134 C133 H13C 108.6 . . ?
C135 C134 C133 118.4(13) . . ?
C135 C134 C139 118.6(13) . . ?
C139 C134 C133 122.8(13) . . ?
C134 C135 H135 119.5 . . ?
C134 C135 C136 121.0(14) . . ?
C136 C135 H135 119.5 . . ?
C135 C136 H136 120.2 . . ?
C135 C136 C137 119.5(14) . . ?
C137 C136 H136 120.2 . . ?
C136 C137 C138 118.5(14) . . ?
C136 C137 C140 121.8(15) . . ?
C138 C137 C140 119.7(15) . . ?
C137 C138 H138 120.2 . . ?
C139 C138 C137 119.5(15) . . ?
C139 C138 H138 120.2 . . ?
C134 C139 H139 118.6 . . ?
C138 C139 C134 122.7(15) . . ?
C138 C139 H139 118.6 . . ?
N21 C140 C137 112.5(15) . . ?
N21 C140 H14C 109.1 . . ?
N21 C140 H14D 109.1 . . ?
C137 C140 H14C 109.1 . . ?
C137 C140 H14D 109.1 . . ?
H14C C140 H14D 107.8 . . ?
C146 C141 N21 115.3(10) . . ?
C146 C141 C142 120.0 . . ?
C142 C141 N21 124.6(10) . . ?
C141 C146 N22 121.0(10) . . ?
C145 C146 N22 118.9(10) . . ?
C145 C146 C141 120.0 . . ?
C146 C145 H145 120.0 . . ?
C146 C145 C144 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H143 120.0 . . ?
C141 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
N22 C147 H14E 109.8 . . ?
N22 C147 H14F 109.8 . . ?
N22 C147 C148 109.4(16) . . ?
H14E C147 H14F 108.2 . . ?
C148 C147 H14E 109.8 . . ?
C148 C147 H14F 109.8 . . ?
C149 C148 C147 118.4(14) . . ?
C149 C148 C153 120.0 . . ?
C153 C148 C147 121.2(14) . . ?
C148 C149 H149 120.0 . . ?
C150 C149 C148 120.0 . . ?
C150 C149 H149 120.0 . . ?
C149 C150 H150 120.0 . . ?
C151 C150 C149 120.0 . . ?
C151 C150 H150 120.0 . . ?
C150 C151 C152 120.0 . . ?
C150 C151 C154 122.9(17) . . ?
C152 C151 C154 117.1(17) . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C148 C153 H153 120.0 . . ?
C152 C153 C148 120.0 . . ?
C152 C153 H153 120.0 . . ?
N23 C154 C151 110(3) . . ?
N23 C154 H15A 109.6 . . ?
N23 C154 H15B 109.6 . . ?
C151 C154 H15A 109.6 . . ?
C151 C154 H15B 109.6 . . ?
H15A C154 H15B 108.1 . . ?
C156 C155 N23 123.4(18) . . ?
C156 C155 C160 120.0 . . ?
C160 C155 N23 116.6(18) . . ?
C155 C156 H156 120.0 . . ?
C157 C156 C155 120.0 . . ?
C157 C156 H156 120.0 . . ?
C156 C157 H157 120.0 . . ?
C158 C157 C156 120.0 . . ?
C158 C157 H157 120.0 . . ?
C157 C158 H158 120.0 . . ?
C159 C158 C157 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C160 C159 H159 120.0 . . ?
C155 C160 N24 115.9(18) . . ?
C159 C160 N24 123.0(16) . . ?
C159 C160 C155 120.0 . . ?
N24 C161 H16B 109.6 . . ?
N24 C161 H16C 109.6 . . ?
N24 C161 C162 110.5(18) . . ?
H16B C161 H16C 108.1 . . ?
C162 C161 H16B 109.6 . . ?
C162 C161 H16C 109.6 . . ?
C163 C162 C161 115(3) . . ?
C163 C162 C167 125(3) . . ?
C167 C162 C161 120(3) . . ?
C162 C163 H163 121.4 . . ?
C162 C163 C164 117(3) . . ?
C164 C163 H163 121.4 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 C163 120(2) . . ?
C165 C164 H164 120.0 . . ?
C164 C165 C168 118.8(19) . . ?
C166 C165 C164 119(2) . . ?
C166 C165 C168 122.5(19) . . ?
C165 C166 H166 119.8 . . ?
C165 C166 C167 120(3) . . ?
C167 C166 H166 119.8 . . ?
C162 C167 C166 119(3) . . ?
C162 C167 H167 120.4 . . ?
C166 C167 H167 120.4 . . ?
N19 C168 C165 111.1(12) . . ?
N19 C168 H16D 109.4 . . ?
N19 C168 H16E 109.4 . . ?
C165 C168 H16D 109.4 . . ?
C165 C168 H16E 109.4 . . ?
H16D C168 H16E 108.0 . . ?
H21C C21G H21D 109.5 . . ?
H21C C21G H21E 109.5 . . ?
H21D C21G H21E 109.5 . . ?
C20G C21G H21C 109.5 . . ?
C20G C21G H21D 109.5 . . ?
C20G C21G H21E 109.5 . . ?
C22G C20G C21G 122(4) . . ?
C19G C20G C21G 118(2) . . ?
C19G C20G C22G 120(2) . . ?
H11E C11G H11F 109.5 . . ?
H11E C11G H11G 109.5 . . ?
H11F C11G H11G 109.5 . . ?
C9G C11G H11E 109.5 . . ?
C9G C11G H11F 109.5 . . ?
C9G C11G H11G 109.5 . . ?
C10G C9G C11G 104(2) . . ?
C8G C9G C11G 127(2) . . ?
C8G C9G C10G 129(2) . . ?
C20G C22G H22A 109.5 . . ?
C20G C22G H22B 109.5 . . ?
C20G C22G H22C 109.5 . . ?
H22A C22G H22B 109.5 . . ?
H22A C22G H22C 109.5 . . ?
H22B C22G H22C 109.5 . . ?
H16F C16G H16G 109.5 . . ?
H16F C16G H16H 109.5 . . ?
H16G C16G H16H 109.5 . . ?
C15G C16G H16F 109.5 . . ?
C15G C16G H16G 109.5 . . ?
C15G C16G H16H 109.5 . . ?
H5GA C5G H5GB 109.5 . . ?
H5GA C5G H5GC 109.5 . . ?
H5GB C5G H5GC 109.5 . . ?
C4G C5G H5GA 109.5 . . ?
C4G C5G H5GB 109.5 . . ?
C4G C5G H5GC 109.5 . . ?
C9G C10G H10D 109.5 . . ?
C9G C10G H10E 109.5 . . ?
C9G C10G H10F 109.5 . . ?
H10D C10G H10E 109.5 . . ?
H10D C10G H10F 109.5 . . ?
H10E C10G H10F 109.5 . . ?
C20G C19G H19G 122.6 . . ?
C20G C19G C18G 115(3) . . ?
C18G C19G H19G 122.6 . . ?
C19G C18G H18B 109.6 . . ?
C19G C18G H18C 109.6 . . ?
H18B C18G H18C 108.1 . . ?
C17G C18G C19G 110(3) . . ?
C17G C18G H18B 109.6 . . ?
C17G C18G H18C 109.6 . . ?
C5G C4G H4G 109.9 . . ?
C5G C4G C6G 102(2) . . ?
C6G C4G H4G 109.9 . . ?
C3G C4G C5G 103(2) . . ?
C3G C4G H4G 109.9 . . ?
C3G C4G C6G 121(5) . . ?
C16G C15G H15G 113.8 . . ?
C16G C15G C17G 105(2) . . ?
C16G C15G C14G 105(2) . . ?
C17G C15G H15G 113.8 . . ?
C17G C15G C14G 105(4) . . ?
C14G C15G H15G 113.8 . . ?
H7GA C7G H7GB 108.6 . . ?
C8G C7G H7GA 110.3 . . ?
C8G C7G H7GB 110.3 . . ?
C8G C7G C6G 107(3) . . ?
C6G C7G H7GA 110.3 . . ?
C6G C7G H7GB 110.3 . . ?
C9G C8G C7G 133(3) . . ?
C9G C8G H8G 113.3 . . ?
C7G C8G H8G 113.3 . . ?
C18G C17G C15G 93(3) . . ?
C18G C17G H17B 113.2 . . ?
C18G C17G H17C 113.2 . . ?
C15G C17G H17B 113.2 . . ?
C15G C17G H17C 113.2 . . ?
H17B C17G H17C 110.5 . . ?
C4G C6G C7G 108(4) . . ?
C4G C6G H6GA 110.1 . . ?
C4G C6G H6GB 110.1 . . ?
C7G C6G H6GA 110.1 . . ?
C7G C6G H6GB 110.1 . . ?
H6GA C6G H6GB 108.4 . . ?
O1G C2G H2G 119.6 . . ?
O1G C2G C3G 121(5) . . ?
C3G C2G H2G 119.6 . . ?
O12G C13G H13G 112.1 . . ?
O12G C13G C14G 136(4) . . ?
C14G C13G H13G 112.1 . . ?
C15G C14G H14G 107.7 . . ?
C15G C14G H14H 107.7 . . ?
C13G C14G C15G 118(4) . . ?
C13G C14G H14G 107.7 . . ?
C13G C14G H14H 107.7 . . ?
H14G C14G H14H 107.1 . . ?
C4G C3G H3GA 110.0 . . ?
C4G C3G H3GB 110.0 . . ?
C2G C3G C4G 109(3) . . ?
C2G C3G H3GA 110.0 . . ?
C2G C3G H3GB 110.0 . . ?
H3GA C3G H3GB 108.3 . . ?

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
Pd1 N1 C1 C2 -158.9(10) . . . . ?
Pd1 N1 C1 C6 19.6(12) . . . . ?
Pd1 N1 C42 C39 171.7(11) . . . . ?
Pd1 N2 C6 C1 -6.9(13) . . . . ?
Pd1 N2 C6 C5 166.2(11) . . . . ?
Pd1 N2 C7 C8 55.1(13) . . . . ?
Pd2 N3 C14 C11 174.7(11) . . . . ?
Pd2 N3 C15 C16 -166.0(11) . . . . ?
Pd2 N3 C15 C20 17.8(16) . . . . ?
Pd2 N4 C20 C15 -5.6(16) . . . . ?
Pd2 N4 C20 C19 171.8(11) . . . . ?
Pd2 N4 C21 C22 48.3(15) . . . . ?
Pd3 N5 C28 C25 162.7(11) . . . . ?
Pd3 N5 C29 C30 -164.1(10) . . . . ?
Pd3 N5 C29 C34 16.5(13) . . . . ?
Pd3 N6 C34 C29 -3.9(14) . . . . ?
Pd3 N6 C34 C33 168.6(10) . . . . ?
Pd3 N6 C35 C36 53.5(15) . . . . ?
Pd4 N7 C43 C44 -166.0(15) . . . . ?
Pd4 N7 C43 C48 9.9(17) . . . . ?
Pd4 N7 C84 C81 -47.3(17) . . . . ?
Pd4 N8 C48 C43 -19.2(16) . . . . ?
Pd4 N8 C48 C47 163.3(12) . . . . ?
Pd4 N8 C49 C50 -176.3(10) . . . . ?
Pd5 N9 C56 C53 63.5(19) . . . . ?
Pd5 N9 C57 C58 165.8(6) . . . . ?
Pd5 N9 C57 C62 -14.5(11) . . . . ?
Pd5 N10 C62 C57 11.0(11) . . . . ?
Pd5 N10 C62 C61 -166.9(6) . . . . ?
Pd5 N10 C63 C64 67.5(18) . . . . ?
Pd6 N11 C70 C67 -57(3) . . . . ?
Pd6 N11 C71 C72 -156.5(11) . . . . ?
Pd6 N11 C71 C76 12.8(17) . . . . ?
Pd6 N12 C76 C71 -16.1(19) . . . . ?
Pd6 N12 C76 C75 155.9(10) . . . . ?
Pd6 N12 C77 C78 -179(3) . . . . ?
Pd7 N13 C85 C86 158.0(9) . . . . ?
Pd7 N13 C85 C90 -20.1(13) . . . . ?
Pd7 N13 C126 C123 -171.3(9) . . . . ?
Pd7 N14 C90 C85 11.7(12) . . . . ?
Pd7 N14 C90 C89 -167.6(10) . . . . ?
Pd7 N14 C91 C92 -52.2(14) . . . . ?
Pd8 N15 C98 C95 -174.2(11) . . . . ?
Pd8 N15 C99 C100 164.7(11) . . . . ?
Pd8 N15 C99 C104 -17.5(16) . . . . ?
Pd8 N16 C104 C99 3.8(15) . . . . ?
Pd8 N16 C104 C103 -168.9(14) . . . . ?
Pd8 N16 C105 C106 -49.4(19) . . . . ?
Pd9 N17 C112 C109 -160.5(12) . . . . ?
Pd9 N17 C113 C114 165.5(10) . . . . ?
Pd9 N17 C113 C118 -15.4(13) . . . . ?
Pd9 N18 C118 C113 5.5(15) . . . . ?
Pd9 N18 C118 C117 -171.6(11) . . . . ?
Pd9 N18 C119 C120 -52.4(16) . . . . ?
Pd10 N19 C127 C128 168.9(14) . . . . ?
Pd10 N19 C127 C132 -14.3(18) . . . . ?
Pd10 N19 C168 C165 48.1(16) . . . . ?
Pd10 N20 C132 C127 12.3(17) . . . . ?
Pd10 N20 C132 C131 -158.7(13) . . . . ?
Pd10 N20 C133 C134 173.7(10) . . . . ?
Pd11 N21 C140 C137 -67.8(19) . . . . ?
Pd11 N21 C141 C146 14.4(12) . . . . ?
Pd11 N21 C141 C142 -162.6(7) . . . . ?
Pd11 N22 C146 C141 -22.5(12) . . . . ?
Pd11 N22 C146 C145 161.1(7) . . . . ?
Pd11 N22 C147 C148 -61.2(19) . . . . ?
Pd12 N23 C154 C151 37(3) . . . . ?
Pd12 N23 C155 C156 171.0(12) . . . . ?
Pd12 N23 C155 C160 -11(2) . . . . ?
Pd12 N24 C160 C155 24(2) . . . . ?
Pd12 N24 C160 C159 -167.8(12) . . . . ?
Pd12 N24 C161 C162 180(2) . . . . ?
N1 C1 C2 C3 -178.2(11) . . . . ?
N1 C1 C6 N2 -8.6(15) . . . . ?
N1 C1 C6 C5 178.3(11) . . . . ?
N2 C7 C8 C9 81.6(16) . . . . ?
N2 C7 C8 C13 -95.9(14) . . . . ?
N3 C15 C16 C17 -178.0(16) . . . . ?
N3 C15 C20 N4 -9(2) . . . . ?
N3 C15 C20 C19 174.3(14) . . . . ?
N4 C21 C22 C23 -90.3(16) . . . . ?
N4 C21 C22 C27 89.1(18) . . . . ?
N5 C29 C30 C31 -173.2(12) . . . . ?
N5 C29 C34 N6 -8.5(17) . . . . ?
N5 C29 C34 C33 179.0(11) . . . . ?
N6 C35 C36 C37 -107.6(14) . . . . ?
N6 C35 C36 C41 75.6(17) . . . . ?
N7 C43 C44 C45 177.6(18) . . . . ?
N7 C43 C48 N8 7(2) . . . . ?
N7 C43 C48 C47 -175.9(14) . . . . ?
N8 C49 C50 C51 -102.2(19) . . . . ?
N8 C49 C50 C55 76.5(18) . . . . ?
N9 C57 C58 C59 179.7(12) . . . . ?
N9 C57 C62 N10 2.4(12) . . . . ?
N9 C57 C62 C61 -179.7(11) . . . . ?
N10 C63 C64 C65 79(2) . . . . ?
N10 C63 C64 C69 -97(2) . . . . ?
N11 C71 C72 C73 169(2) . . . . ?
N11 C71 C76 N12 2.6(18) . . . . ?
N11 C71 C76 C75 -169.5(18) . . . . ?
N12 C77 C78 C79 79(4) . . . . ?
N12 C77 C78 C83 -104(3) . . . . ?
N13 C85 C86 C87 177.5(11) . . . . ?
N13 C85 C90 N14 5.9(16) . . . . ?
N13 C85 C90 C89 -174.8(12) . . . . ?
N14 C91 C92 C93 93.5(15) . . . . ?
N14 C91 C92 C97 -86.8(17) . . . . ?
N15 C99 C100 C101 177.1(15) . . . . ?
N15 C99 C104 N16 10(2) . . . . ?
N15 C99 C104 C103 -177.2(14) . . . . ?
N16 C105 C106 C107 -85(2) . . . . ?
N16 C105 C106 C111 90(2) . . . . ?
N17 C113 C114 C115 -178.4(11) . . . . ?
N17 C113 C118 N18 6.6(17) . . . . ?
N17 C113 C118 C117 -176.2(12) . . . . ?
N18 C119 C120 C121 105.5(14) . . . . ?
N18 C119 C120 C125 -74.1(18) . . . . ?
N19 C127 C128 C129 -175.7(16) . . . . ?
N19 C127 C132 N20 2(2) . . . . ?
N19 C127 C132 C131 173.1(14) . . . . ?
N20 C133 C134 C135 -76.2(18) . . . . ?
N20 C133 C134 C139 98.2(18) . . . . ?
N21 C141 C146 N22 6.6(13) . . . . ?
N21 C141 C146 C145 -177.1(12) . . . . ?
N21 C141 C142 C143 176.8(13) . . . . ?
N22 C146 C145 C144 176.3(12) . . . . ?
N22 C147 C148 C149 -88.6(19) . . . . ?
N22 C147 C148 C153 99.0(18) . . . . ?
N23 C155 C156 C157 177(2) . . . . ?
N23 C155 C160 N24 -9(2) . . . . ?
N23 C155 C160 C159 -178(2) . . . . ?
N24 C161 C162 C163 -88(3) . . . . ?
N24 C161 C162 C167 93(3) . . . . ?
C1 N1 C42 C39 -65.4(16) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C1 C6 N2 170.0(11) . . . . ?
C2 C1 C6 C5 -3.2(19) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C4 C5 C6 N2 -173.9(12) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C6 N2 C7 C8 -69.6(16) . . . . ?
C6 C1 C2 C3 3.3(19) . . . . ?
C7 N2 C6 C1 120.8(13) . . . . ?
C7 N2 C6 C5 -66.1(16) . . . . ?
C7 C8 C9 C10 -179.8(12) . . . . ?
C7 C8 C13 C12 179.8(13) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C9 C10 C11 C14 -176.6(13) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C10 C11 C14 N3 99.7(17) . . . . ?
C11 C12 C13 C8 -2(2) . . . . ?
C12 C11 C14 N3 -74.3(19) . . . . ?
C13 C8 C9 C10 -2.2(19) . . . . ?
C14 N3 C15 C16 71.6(17) . . . . ?
C14 N3 C15 C20 -104.5(16) . . . . ?
C14 C11 C12 C13 176.4(13) . . . . ?
C15 N3 C14 C11 -65.6(18) . . . . ?
C15 C16 C17 C18 10(3) . . . . ?
C16 C15 C20 N4 175.3(13) . . . . ?
C16 C15 C20 C19 -2(2) . . . . ?
C16 C17 C18 C19 -13(4) . . . . ?
C17 C18 C19 C20 9(3) . . . . ?
C18 C19 C20 N4 -179.5(17) . . . . ?
C18 C19 C20 C15 -2(3) . . . . ?
C20 N4 C21 C22 -74.9(18) . . . . ?
C20 C15 C16 C17 -2(3) . . . . ?
C21 N4 C20 C15 123.5(16) . . . . ?
C21 N4 C20 C19 -59.1(17) . . . . ?
C21 C22 C23 C24 178.4(13) . . . . ?
C21 C22 C27 C26 -179.6(15) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C22 C27 C26 0(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C23 C24 C25 C28 -178.7(13) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C24 C25 C28 N5 -83.5(18) . . . . ?
C25 C26 C27 C22 2(2) . . . . ?
C26 C25 C28 N5 95.9(18) . . . . ?
C27 C22 C23 C24 -1(2) . . . . ?
C28 N5 C29 C30 75.9(15) . . . . ?
C28 N5 C29 C34 -103.6(13) . . . . ?
C28 C25 C26 C27 177.7(14) . . . . ?
C29 N5 C28 C25 -77.5(16) . . . . ?
C29 C30 C31 C32 -9(2) . . . . ?
C30 C29 C34 N6 172.1(12) . . . . ?
C30 C29 C34 C33 0(2) . . . . ?
C30 C31 C32 C33 6(2) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 N6 -174.9(12) . . . . ?
C32 C33 C34 C29 -2(2) . . . . ?
C34 N6 C35 C36 -76.5(16) . . . . ?
C34 C29 C30 C31 6(2) . . . . ?
C35 N6 C34 C29 129.6(12) . . . . ?
C35 N6 C34 C33 -57.9(15) . . . . ?
C35 C36 C37 C38 179.9(12) . . . . ?
C35 C36 C41 C40 -178.5(12) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C36 C41 C40 4.5(19) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C37 C38 C39 C42 176.9(12) . . . . ?
C38 C39 C40 C41 -1.9(19) . . . . ?
C38 C39 C42 N1 -80.2(17) . . . . ?
C39 C40 C41 C36 -2.0(19) . . . . ?
C40 C39 C42 N1 93.2(15) . . . . ?
C41 C36 C37 C38 -3.1(19) . . . . ?
C42 N1 C1 C2 74.9(14) . . . . ?
C42 N1 C1 C6 -106.5(12) . . . . ?
C42 C39 C40 C41 -175.4(12) . . . . ?
C43 N7 C84 C81 78.2(18) . . . . ?
C43 C44 C45 C46 -3(3) . . . . ?
C44 C43 C48 N8 -177.2(15) . . . . ?
C44 C43 C48 C47 0(2) . . . . ?
C44 C45 C46 C47 2(3) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C47 C48 N8 176.3(14) . . . . ?
C46 C47 C48 C43 -1(2) . . . . ?
C48 N8 C49 C50 62.2(15) . . . . ?
C48 C43 C44 C45 2(3) . . . . ?
C49 N8 C48 C43 104.6(16) . . . . ?
C49 N8 C48 C47 -72.9(17) . . . . ?
C49 C50 C51 C52 178.7(15) . . . . ?
C49 C50 C55 C54 -177.9(15) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C50 C55 C54 1(3) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C51 C52 C53 C56 -178.9(14) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C52 C53 C56 N9 -92(2) . . . . ?
C53 C54 C55 C50 -1(3) . . . . ?
C54 C53 C56 N9 89(2) . . . . ?
C55 C50 C51 C52 0(2) . . . . ?
C56 N9 C57 C58 -63.7(14) . . . . ?
C56 N9 C57 C62 116.0(12) . . . . ?
C56 C53 C54 C55 179.7(15) . . . . ?
C57 N9 C56 C53 -60(2) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C62 N10 -177.9(11) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 N10 177.9(11) . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C62 N10 C63 C64 -174.5(14) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 N10 C62 C57 -110.9(13) . . . . ?
C63 N10 C62 C61 71.2(14) . . . . ?
C63 C64 C65 C66 -176(2) . . . . ?
C63 C64 C69 C68 176(2) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 -176(3) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C70 N11 92(3) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C68 C67 C70 N11 -84(3) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C70 N11 C71 C72 67(2) . . . . ?
C70 N11 C71 C76 -124.1(18) . . . . ?
C70 C67 C68 C69 176(3) . . . . ?
C71 N11 C70 C67 77(3) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 N12 172.1(19) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 N12 -171.7(19) . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 N12 C77 C78 65(4) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 N12 C76 C71 99.7(19) . . . . ?
C77 N12 C76 C75 -88(2) . . . . ?
C77 C78 C79 C80 -177.8(19) . . . . ?
C77 C78 C83 C82 175.3(17) . . . . ?
C78 C79 C80 C81 0(3) . . . . ?
C79 C78 C83 C82 -8(3) . . . . ?
C79 C80 C81 C82 -2(3) . . . . ?
C79 C80 C81 C84 -178.5(18) . . . . ?
C80 C81 C82 C83 -1(3) . . . . ?
C80 C81 C84 N7 83.9(19) . . . . ?
C81 C82 C83 C78 5(3) . . . . ?
C82 C81 C84 N7 -92(2) . . . . ?
C83 C78 C79 C80 5(3) . . . . ?
C84 N7 C43 C44 66(2) . . . . ?
C84 N7 C43 C48 -118.4(15) . . . . ?
C84 C81 C82 C83 175.7(16) . . . . ?
C85 N13 C126 C123 66.4(14) . . . . ?
C85 C86 C87 C88 0(2) . . . . ?
C86 C85 C90 N14 -172.3(10) . . . . ?
C86 C85 C90 C89 7.0(18) . . . . ?
C86 C87 C88 C89 2(2) . . . . ?
C87 C88 C89 C90 0(2) . . . . ?
C88 C89 C90 N14 174.3(11) . . . . ?
C88 C89 C90 C85 -5(2) . . . . ?
C90 N14 C91 C92 72.4(16) . . . . ?
C90 C85 C86 C87 -4.3(18) . . . . ?
C91 N14 C90 C85 -118.2(13) . . . . ?
C91 N14 C90 C89 62.6(16) . . . . ?
C91 C92 C93 C94 179.7(12) . . . . ?
C91 C92 C97 C96 179.8(13) . . . . ?
C92 C93 C94 C95 1(2) . . . . ?
C93 C92 C97 C96 -1(2) . . . . ?
C93 C94 C95 C96 -2(2) . . . . ?
C93 C94 C95 C98 -179.4(14) . . . . ?
C94 C95 C96 C97 1(2) . . . . ?
C94 C95 C98 N15 77.2(19) . . . . ?
C95 C96 C97 C92 0(2) . . . . ?
C96 C95 C98 N15 -100.4(16) . . . . ?
C97 C92 C93 C94 0.0(19) . . . . ?
C98 N15 C99 C100 -73.5(15) . . . . ?
C98 N15 C99 C104 104.2(16) . . . . ?
C98 C95 C96 C97 178.9(13) . . . . ?
C99 N15 C98 C95 67.8(17) . . . . ?
C99 C100 C101 C102 1(3) . . . . ?
C100 C99 C104 N16 -172.5(13) . . . . ?
C100 C99 C104 C103 0(2) . . . . ?
C100 C101 C102 C103 -2(4) . . . . ?
C101 C102 C103 C104 1(4) . . . . ?
C102 C103 C104 N16 172.0(17) . . . . ?
C102 C103 C104 C99 -1(3) . . . . ?
C104 N16 C105 C106 76(2) . . . . ?
C104 C99 C100 C101 -1(2) . . . . ?
C105 N16 C104 C99 -124.4(15) . . . . ?
C105 N16 C104 C103 62.9(19) . . . . ?
C105 C106 C107 C108 174.5(14) . . . . ?
C105 C106 C111 C110 -174.0(14) . . . . ?
C106 C107 C108 C109 -1(2) . . . . ?
C107 C106 C111 C110 0(2) . . . . ?
C107 C108 C109 C110 0(2) . . . . ?
C107 C108 C109 C112 -175.7(14) . . . . ?
C108 C109 C110 C111 0(2) . . . . ?
C108 C109 C112 N17 -99.9(17) . . . . ?
C109 C110 C111 C106 -1(2) . . . . ?
C110 C109 C112 N17 84.1(18) . . . . ?
C111 C106 C107 C108 0(2) . . . . ?
C112 N17 C113 C114 -72.4(15) . . . . ?
C112 N17 C113 C118 106.7(13) . . . . ?
C112 C109 C110 C111 176.6(13) . . . . ?
C113 N17 C112 C109 77.1(16) . . . . ?
C113 C114 C115 C116 -8.2(19) . . . . ?
C114 C113 C118 N18 -174.5(14) . . . . ?
C114 C113 C118 C117 3(2) . . . . ?
C114 C115 C116 C117 9(2) . . . . ?
C115 C116 C117 C118 -4(2) . . . . ?
C116 C117 C118 N18 174.8(12) . . . . ?
C116 C117 C118 C113 -2(2) . . . . ?
C118 N18 C119 C120 76.4(16) . . . . ?
C118 C113 C114 C115 3(2) . . . . ?
C119 N18 C118 C113 -127.1(13) . . . . ?
C119 N18 C118 C117 55.8(16) . . . . ?
C119 C120 C121 C122 179.4(11) . . . . ?
C119 C120 C125 C124 177.8(12) . . . . ?
C120 C121 C122 C123 3.3(19) . . . . ?
C121 C120 C125 C124 -2(2) . . . . ?
C121 C122 C123 C124 -2.8(18) . . . . ?
C121 C122 C123 C126 -178.6(11) . . . . ?
C122 C123 C124 C125 0.0(19) . . . . ?
C122 C123 C126 N13 82.5(15) . . . . ?
C123 C124 C125 C120 2(2) . . . . ?
C124 C123 C126 N13 -93.2(14) . . . . ?
C125 C120 C121 C122 -1.0(19) . . . . ?
C126 N13 C85 C86 -77.7(14) . . . . ?
C126 N13 C85 C90 104.1(13) . . . . ?
C126 C123 C124 C125 175.6(12) . . . . ?
C127 N19 C168 C165 -76.3(18) . . . . ?
C127 C128 C129 C130 -4(3) . . . . ?
C128 C127 C132 N20 178.6(15) . . . . ?
C128 C127 C132 C131 -10(3) . . . . ?
C128 C129 C130 C131 2(3) . . . . ?
C129 C130 C131 C132 -5(3) . . . . ?
C130 C131 C132 N20 179.3(15) . . . . ?
C130 C131 C132 C127 9(2) . . . . ?
C132 N20 C133 C134 -62.9(16) . . . . ?
C132 C127 C128 C129 8(3) . . . . ?
C133 N20 C132 C127 -111.9(15) . . . . ?
C133 N20 C132 C131 77.2(18) . . . . ?
C133 C134 C135 C136 177.7(16) . . . . ?
C133 C134 C139 C138 -179.2(16) . . . . ?
C134 C135 C136 C137 0(3) . . . . ?
C135 C134 C139 C138 -5(3) . . . . ?
C135 C136 C137 C138 -2(3) . . . . ?
C135 C136 C137 C140 179.4(17) . . . . ?
C136 C137 C138 C139 0(3) . . . . ?
C136 C137 C140 N21 -86(2) . . . . ?
C137 C138 C139 C134 3(3) . . . . ?
C138 C137 C140 N21 95(2) . . . . ?
C139 C134 C135 C136 3(3) . . . . ?
C140 N21 C141 C146 -118.8(12) . . . . ?
C140 N21 C141 C142 64.3(16) . . . . ?
C140 C137 C138 C139 179.0(17) . . . . ?
C141 N21 C140 C137 59.5(19) . . . . ?
C141 C146 C145 C144 0.0 . . . . ?
C146 N22 C147 C148 172.9(14) . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C145 C144 C143 C142 0.0 . . . . ?
C144 C143 C142 C141 0.0 . . . . ?
C142 C141 C146 N22 -176.3(12) . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
C147 N22 C146 C141 113.2(15) . . . . ?
C147 N22 C146 C145 -63.1(17) . . . . ?
C147 C148 C149 C150 -172.5(19) . . . . ?
C147 C148 C153 C152 172(2) . . . . ?
C148 C149 C150 C151 0.0 . . . . ?
C149 C148 C153 C152 0.0 . . . . ?
C149 C150 C151 C152 0.0 . . . . ?
C149 C150 C151 C154 177(3) . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C150 C151 C154 N23 -81(3) . . . . ?
C151 C152 C153 C148 0.0 . . . . ?
C152 C151 C154 N23 96(3) . . . . ?
C153 C148 C149 C150 0.0 . . . . ?
C154 N23 C155 C156 -48(3) . . . . ?
C154 N23 C155 C160 129.4(17) . . . . ?
C154 C151 C152 C153 -177(3) . . . . ?
C155 N23 C154 C151 -95(3) . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
C156 C155 C160 N24 169(2) . . . . ?
C156 C155 C160 C159 0.0 . . . . ?
C156 C157 C158 C159 0.0 . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C159 C160 N24 -168(2) . . . . ?
C158 C159 C160 C155 0.0 . . . . ?
C160 N24 C161 C162 -60(3) . . . . ?
C160 C155 C156 C157 0.0 . . . . ?
C161 N24 C160 C155 -99.1(19) . . . . ?
C161 N24 C160 C159 69(3) . . . . ?
C161 C162 C163 C164 -179.1(18) . . . . ?
C161 C162 C167 C166 177(2) . . . . ?
C162 C163 C164 C165 1(3) . . . . ?
C163 C162 C167 C166 -2(4) . . . . ?
C163 C164 C165 C166 0(3) . . . . ?
C163 C164 C165 C168 -178.0(16) . . . . ?
C164 C165 C166 C167 -2(3) . . . . ?
C164 C165 C168 N19 -88.7(18) . . . . ?
C165 C166 C167 C162 3(3) . . . . ?
C166 C165 C168 N19 93.4(18) . . . . ?
C167 C162 C163 C164 0(4) . . . . ?
C168 N19 C127 C128 -62(2) . . . . ?
C168 N19 C127 C132 114.6(16) . . . . ?
C168 C165 C166 C167 176.0(16) . . . . ?
O12G C13G C14G C15G -119(6) . . . . ?
O1G C2G C3G C4G -149(5) . . . . ?
C21G C20G C19G C18G 178(2) . . . . ?
C20G C19G C18G C17G 122(4) . . . . ?
C11G C9G C8G C7G 176(4) . . . . ?
C22G C20G C19G C18G 0(3) . . . . ?
C16G C15G C17G C18G -88(3) . . . . ?
C16G C15G C14G C13G 150(4) . . . . ?
C5G C4G C6G C7G 41(6) . . . . ?
C5G C4G C3G C2G 100(5) . . . . ?
C10G C9G C8G C7G 0(4) . . . . ?
C19G C18G C17G C15G -94(4) . . . . ?
C8G C7G C6G C4G 76(4) . . . . ?
C17G C15G C14G C13G -100(5) . . . . ?
C6G C4G C3G C2G -146(5) . . . . ?
C6G C7G C8G C9G -137(4) . . . . ?
C14G C15G C17G C18G 162(3) . . . . ?
C3G C4G C6G C7G -73(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.856(12)
2 0.144(12)

