#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:21:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132545
loop_
_publ_author_name
'Wu, Meng-Xiang'
'Hong, Qiong-Yan'
'Li, Minghui'
'Jiang, Wei-Ling'
'Huang, Bin'
'Lu, Shuai'
'Wang, Heng'
'Yang, Hai-Bo'
'Zhao, Xiao-Li'
'Shi, Xueliang'
_publ_section_title
;
 Self-assembly of conformation-adaptive dihydrophenazine-based
 coordination cages.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1184
_journal_page_last               1187
_journal_paper_doi               10.1039/d3cc04864k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C204 H144 N24 Pd3, 6(B F4)'
_chemical_formula_sum            'C204 H144 B6 F24 N24 Pd3'
_chemical_formula_weight         3771.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-09-29 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                110.4510(10)
_cell_angle_beta                 94.9270(10)
_cell_angle_gamma                100.3290(10)
_cell_formula_units_Z            2
_cell_length_a                   16.7748(3)
_cell_length_b                   28.6322(5)
_cell_length_c                   29.6738(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    307(2)
_cell_measurement_theta_max      51.066
_cell_measurement_theta_min      2.361
_cell_volume                     12965.9(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      307.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.1444
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            157808
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.015
_diffrn_reflns_theta_min         2.360
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1333 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.6026. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2433
_refine_ls_number_reflns         48916
_refine_ls_number_restraints     2107
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.2494
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+45.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.3090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17351
_reflns_number_total             48916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04864k2.cif
_cod_data_source_block           mj22352_0m
_cod_depositor_comments
'Adding full bibliography for 7132542--7132545.cif.'
_cod_database_code               7132545
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.905
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 B4-F15
 1.4 with sigma of 0.01
 F13-B4
 1.4 with sigma of 0.01
 B4-F16
 1.4 with sigma of 0.01
 F8-B2
 1.4 with sigma of 0.01
 B2-F6
 1.4 with sigma of 0.01
 B2-F5
 1.4 with sigma of 0.01
 B6-F18
 1.4 with sigma of 0.01
 B6-F20
 1.4 with sigma of 0.01
 B6-F19
 1.4 with sigma of 0.01
 B6-F17
 1.4 with sigma of 0.01
 B1-F3
 1.4 with sigma of 0.01
 B1-F4
 1.4 with sigma of 0.01
 F2-B1
 1.4 with sigma of 0.01
 B1-F1
 1.4 with sigma of 0.01
 B2-F7
 1.4 with sigma of 0.01
 B4-F14
 1.4 with sigma of 0.01
 F21-F22
 2.2 with sigma of 0.01
 F21-F24
 2.2 with sigma of 0.01
 F24-F23
 2.2 with sigma of 0.01
 F22-F23
 2.2 with sigma of 0.01
 F22-F24
 2.2 with sigma of 0.01
 F21-F23
 2.2 with sigma of 0.01
 F6-F5
 2.2 with sigma of 0.01
 F6-F8
 2.2 with sigma of 0.01
 F7-F6
 2.2 with sigma of 0.01
 F5-F8
 2.2 with sigma of 0.01
 F8-F7
 2.2 with sigma of 0.01
 F3-F1
 2.2 with sigma of 0.01
 F4-F2
 2.2 with sigma of 0.01
 F4-F3
 2.2 with sigma of 0.01
 F4-F1
 2.2 with sigma of 0.01
 F2-F1
 2.2 with sigma of 0.01
 F2-F3
 2.2 with sigma of 0.01
 F10-B0AA
 1.4 with sigma of 0.01
 F10-F1AA
 2.2 with sigma of 0.01
 F9-F1AA
 2.2 with sigma of 0.01
 F10-F9
 2.2 with sigma of 0.01
 F10-F0AA
 2.2 with sigma of 0.01
 F0AA-F1AA
 2.2 with sigma of 0.01
 B0AB-F0AB
 1.4 with sigma of 0.01
 B0AB-F1AB
 1.4 with sigma of 0.01
 B0AB-F9A
 1.4 with sigma of 0.01
 B0AB-F10A
 1.4 with sigma of 0.01
 F0AB-F9A
 2.2 with sigma of 0.01
 F1AB-F9A
 2.2 with sigma of 0.01
 F1AB-F10A
 2.2 with sigma of 0.01
 F9A-F10A
 2.2 with sigma of 0.01
 F0AB-F1AB
 2.2 with sigma of 0.01
 F10A-F0AB
 2.2 with sigma of 0.01
 B0AA-F0AA
 1.4 with sigma of 0.01
 F1AA-B0AA
 1.4 with sigma of 0.01
 B0AA-F9
 1.4 with sigma of 0.01
 B0AA-F10
 1.4 with sigma of 0.01
 B5-F22
 1.4 with sigma of 0.01
 B5-F24
 1.4 with sigma of 0.01
 B5-F23
 1.4 with sigma of 0.01
 B5-F21
 1.4 with sigma of 0.01
 B5-F24A
 1.4 with sigma of 0.01
 B5-F22A
 1.4 with sigma of 0.01
 B5-F21A
 1.4 with sigma of 0.01
 B5-F23A
 1.4 with sigma of 0.01
 F24A-F22A
 2.2 with sigma of 0.01
 F24A-F23A
 2.2 with sigma of 0.01
 F21A-F22A
 2.2 with sigma of 0.01
 F23A-F21A
 2.2 with sigma of 0.01
 F24-B5 \\sim F23-B5 \\sim F22-B5 \\sim F21-B5
 with sigma of 0.02
 F23-F22 \\sim F21-F24
 with sigma of 0.02
 F10-B0AA \\sim F9-B0AA \\sim F0AA-B0AA \\sim F1AA-B0AA
 with sigma of 0.02
 F1AB-B0AB \\sim F9A-B0AB \\sim F10A-B0AB \\sim F0AB-B0AB
 with sigma of 0.02
3. Rigid bond restraints
 B2, F7, F8, F5, F6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B1, F3, F2, F1, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B6, F18, F19, F17, F20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B5, F24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F10, F9, B0AA, F1AA, F0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F9A, B0AB, F10A, F0AB, F1AB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B0AB, F9A, F10A, F1AB, F0AB, F24A, F23A, F21A, F22A, B5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
B2 \\sim F7 \\sim F8 \\sim F6 \\sim F5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
B1 \\sim F3 \\sim F1 \\sim F4 \\sim F2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
B6 \\sim F18 \\sim F19 \\sim F17 \\sim F20: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
B5 \\sim F21 \\sim F24 \\sim F23 \\sim F22: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
F9 \\sim F10 \\sim B0AA \\sim F1AA \\sim F0AA: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
B0AB \\sim F10A \\sim F9A \\sim F0AB \\sim F1AB: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
B5 \\sim F23A \\sim F24A \\sim F21A \\sim F22A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(F9) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Sof(B0AB)=Sof(F9A)=Sof(F10A)=Sof(F1AB)=Sof(F0AB)=1-FVAR(1)
 Sof(B0AA)=Sof(F1AA)=Sof(F9)=Sof(F10)=Sof(F0AA)=FVAR(1)
 Sof(F24A)=Sof(F23A)=Sof(F21A)=Sof(F22A)=1-FVAR(2)
 Sof(F24)=Sof(F23)=Sof(F22)=Sof(F21)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C103(H103), C171(H171), C98(H98), C170(H170), C28(H28), C78(H78), C113(H113),
 C30(H30), C175(H175), C64(H64), C79(H79), C94(H94), C200(H200), C147(H147),
 C137(H137), C132(H132), C39(H39), C136(H136), C73(H73), C5(H5), C75(H75),
 C35(H35), C141(H141), C130(H130), C107(H107), C112(H112), C93(H93), C76(H76),
 C29(H29), C199(H199), C82(H82), C96(H96), C139(H139), C146(H146), C180(H180),
 C84(H84), C26(H26), C1(H1), C128(H128), C105(H105), C8(H8), C34(H34), C69(H69),
  C134(H134), C181(H181), C71(H71), C72(H72), C37(H37), C42(H42), C173(H173),
 C81(H81), C140(H140), C19(H19), C41(H41), C22(H22), C165(H165), C106(H106),
 C122(H122), C164(H164), C109(H109), C123(H123), C97(H97), C174(H174), C25(H25),
  C153(H153), C125(H125), C159(H159), C14(H14), C166(H166), C115(H115),
 C162(H162), C91(H91), C7(H7), C133(H133), C186(H186), C131(H131), C83(H83),
 C143(H143), C198(H198), C68(H68), C63(H63), C192(H192), C116(H116), C127(H127),
  C60(H60), C110(H110), C118(H118), C17(H17), C204(H204), C150(H150),
 C100(H100), C102(H102), C189(H189), C62(H62), C36(H36), C32(H32), C54(H54),
 C59(H59), C57(H57), C195(H195), C44(H44), C168(H168), C124(H124), C152(H152),
 C161(H161), C167(H167), C144(H144), C196(H196), C10(H10), C202(H202), C15(H15),
  C90(H90), C158(H158), C2(H2), C55(H55), C185(H185), C33(H33), C45(H45),
 C20(H20), C88(H88), C21(H21), C117(H117), C156(H156), C16(H16), C89(H89),
 C3(H3), C151(H151), C183(H183), C49(H49), C101(H101), C66(H66), C184(H184),
 C177(H177), C56(H56), C203(H203), C46(H46), C178(H178), C191(H191), C47(H47),
 C190(H190), C11(H11), C67(H67), C48(H48), C157(H157)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 0.37864(4) 0.59238(3) 0.79089(3) 0.0836(2) Uani 1 1 d . U . . .
Pd1 Pd 1.05929(5) 0.19739(3) 0.37667(2) 0.0834(2) Uani 1 1 d . U . . .
Pd3 Pd 0.75982(4) 0.06582(3) 0.93707(3) 0.0897(2) Uani 1 1 d . U . . .
N24 N 0.7814(5) 0.1311(3) 0.9965(3) 0.092(2) Uani 1 1 d . U . . .
N9 N 0.9601(5) 0.2090(3) 0.3413(3) 0.085(2) Uani 1 1 d . U . . .
N17 N 0.2880(5) 0.5533(3) 0.8137(3) 0.080(2) Uani 1 1 d . U . . .
N16 N 0.4648(5) 0.6326(3) 0.7686(3) 0.088(2) Uani 1 1 d . U . . .
N8 N 0.8816(4) 0.0724(3) 0.9360(3) 0.087(2) Uani 1 1 d . U . . .
N1 N 1.0081(5) 0.1225(3) 0.3532(3) 0.088(2) Uani 1 1 d . U . . .
N21 N 0.4399(4) 0.6261(3) 0.8608(3) 0.086(2) Uani 1 1 d . U . . .
N13 N 1.1114(5) 0.2734(3) 0.4041(3) 0.082(2) Uani 1 1 d . U . . .
N4 N 0.7407(5) 0.0017(3) 0.8757(3) 0.100(2) Uani 1 1 d . U . . .
N5 N 1.1575(5) 0.1871(3) 0.4133(3) 0.089(2) Uani 1 1 d . U . . .
N12 N 0.3224(5) 0.5563(3) 0.7205(3) 0.087(2) Uani 1 1 d . U . . .
N20 N 0.6372(5) 0.0566(3) 0.9373(3) 0.094(2) Uani 1 1 d . U . . .
N11 N 0.4826(5) 0.3594(4) 0.5074(3) 0.106(3) Uani 1 1 d . U . . .
N7 N 1.1324(5) 0.1491(4) 0.7513(3) 0.102(2) Uani 1 1 d . U . . .
C103 C 0.8976(6) 0.2237(3) 0.3635(3) 0.085(3) Uani 1 1 d . U . . .
H103 H 0.899556 0.226828 0.395887 0.101 Uiso 1 1 calc R . . . .
C171 C 0.2987(6) 0.5126(4) 0.8229(3) 0.089(3) Uani 1 1 d . U . . .
H171 H 0.347126 0.501605 0.817353 0.107 Uiso 1 1 calc R . . . .
C27 C 1.0328(6) 0.1079(4) 0.8619(4) 0.092(3) Uani 1 1 d . U . . .
C98 C 0.5292(6) 0.6128(4) 0.7523(3) 0.087(3) Uani 1 1 d . U . . .
H98 H 0.535031 0.582473 0.755747 0.104 Uiso 1 1 calc R . . . .
C170 C 0.7787(5) 0.1753(4) 0.9914(4) 0.090(3) Uani 1 1 d . U . . .
H170 H 0.767894 0.174975 0.959963 0.109 Uiso 1 1 calc R . . . .
N14 N 0.9274(5) 0.4768(3) 0.5861(3) 0.098(2) Uani 1 1 d . U . . .
C129 C 0.3647(7) 0.4560(4) 0.6101(3) 0.089(3) Uani 1 1 d . U . . .
C85 C 0.7982(6) 0.5046(4) 0.5878(4) 0.083(2) Uani 1 1 d . U . . .
N22 N 0.6690(5) 0.4671(4) 0.9678(3) 0.104(2) Uani 1 1 d . U . . .
C28 C 0.9904(6) 0.0900(4) 0.8142(4) 0.097(3) Uani 1 1 d . U . . .
H28 H 0.938636 0.068312 0.806215 0.116 Uiso 1 1 calc R . . . .
C78 C 1.0360(6) 0.4692(4) 0.5384(4) 0.090(3) Uani 1 1 d . U . . .
H78 H 1.044080 0.504061 0.544739 0.109 Uiso 1 1 calc R . . . .
C113 C 0.7839(7) 0.2848(4) 0.4172(4) 0.101(3) Uani 1 1 d . U . . .
H113 H 0.837594 0.293398 0.433270 0.121 Uiso 1 1 calc R . . . .
C172 C 0.2389(6) 0.4853(4) 0.8411(4) 0.092(3) Uani 1 1 d . U . . .
C95 C 0.6529(6) 0.6101(4) 0.7104(3) 0.087(3) Uani 1 1 d . U . . .
C74 C 1.0711(6) 0.3880(4) 0.4987(3) 0.082(2) Uani 1 1 d . U . . .
C30 C 0.9165(6) 0.0887(3) 0.9032(3) 0.084(3) Uani 1 1 d . U . . .
H30 H 0.884425 0.098261 0.882230 0.101 Uiso 1 1 calc R . . . .
F18 F 0.7881(6) 0.2530(4) 1.1911(3) 0.204(3) Uani 1 1 d D U . . .
C175 C 0.2198(7) 0.5699(4) 0.8215(3) 0.099(3) Uani 1 1 d . U . . .
H175 H 0.213925 0.598858 0.815265 0.119 Uiso 1 1 calc R . . . .
C64 C 0.7402(6) 0.0053(4) 0.8323(4) 0.092(3) Uani 1 1 d . U . . .
H64 H 0.741680 0.036956 0.829994 0.111 Uiso 1 1 calc R . . . .
C142 C 0.5647(6) 0.5800(4) 0.9389(4) 0.091(3) Uani 1 1 d . U . . .
C108 C 0.7663(7) 0.2531(4) 0.3685(4) 0.090(3) Uani 1 1 d . U . . .
C79 C 1.0824(6) 0.4398(4) 0.5075(4) 0.091(3) Uani 1 1 d . U . . .
H79 H 1.120633 0.454970 0.492909 0.109 Uiso 1 1 calc R . . . .
N15 N 0.8248(5) 0.5328(3) 0.6375(3) 0.098(2) Uani 1 1 d . U . . .
N6 N 1.1802(6) 0.1670(4) 0.6708(3) 0.115(3) Uani 1 1 d . U . . .
N18 N 0.3017(6) 0.3114(4) 0.8760(4) 0.114(3) Uani 1 1 d . U . . .
C163 C 0.7803(6) 0.2686(4) 1.0223(4) 0.095(3) Uani 1 1 d . U . . .
N23 N 0.7236(5) 0.3917(3) 0.9879(3) 0.106(3) Uani 1 1 d . U . . .
C94 C 0.6439(6) 0.5579(4) 0.6987(4) 0.101(3) Uani 1 1 d . U . . .
H94 H 0.598524 0.539644 0.705918 0.122 Uiso 1 1 calc R . . . .
C80 C 0.8509(6) 0.4758(4) 0.5627(4) 0.086(3) Uani 1 1 d . U . . .
C135 C 0.3232(6) 0.4933(4) 0.6410(4) 0.091(3) Uani 1 1 d . U . . .
C200 C 0.5953(6) 0.0893(4) 0.9283(4) 0.093(3) Uani 1 1 d . U . . .
H200 H 0.623794 0.115488 0.920249 0.112 Uiso 1 1 calc R . . . .
C104 C 0.8310(7) 0.2344(4) 0.3421(4) 0.090(3) Uani 1 1 d . U . . .
C147 C 0.5541(6) 0.5701(4) 0.9807(4) 0.102(3) Uani 1 1 d . U . . .
H147 H 0.522652 0.587548 1.002220 0.123 Uiso 1 1 calc R . . . .
C137 C 0.4821(6) 0.5971(4) 0.8768(3) 0.085(3) Uani 1 1 d . U . . .
H137 H 0.484677 0.565115 0.855046 0.103 Uiso 1 1 calc R . . . .
C132 C 0.2597(7) 0.5688(4) 0.7016(4) 0.106(3) Uani 1 1 d . U . . .
H132 H 0.238120 0.594882 0.721694 0.127 Uiso 1 1 calc R . . . .
C39 C 0.9736(6) 0.1048(4) 0.3845(4) 0.095(3) Uani 1 1 d . U . . .
H39 H 0.968035 0.128211 0.414396 0.114 Uiso 1 1 calc R . . . .
C136 C 0.3543(6) 0.5186(4) 0.6907(4) 0.088(3) Uani 1 1 d . U . . .
H136 H 0.398423 0.509359 0.703947 0.105 Uiso 1 1 calc R . . . .
C92 C 0.7689(6) 0.5589(4) 0.6639(4) 0.092(3) Uani 1 1 d . U . . .
C77 C 0.9790(6) 0.4468(4) 0.5592(3) 0.090(3) Uani 1 1 d . U . . .
N19 N 0.3519(6) 0.2307(4) 0.8937(4) 0.111(3) Uani 1 1 d . U . . .
C73 C 1.1824(7) 0.2913(4) 0.3919(4) 0.096(3) Uani 1 1 d . U . . .
H73 H 1.205213 0.269762 0.367665 0.115 Uiso 1 1 calc R . . . .
F6 F 0.9716(6) 0.2215(3) 0.4705(3) 0.222(3) Uani 1 1 d D U . . .
C23 C 1.1821(6) 0.1203(4) 0.7249(4) 0.091(3) Uani 1 1 d . U . . .
C5 C 1.1526(6) 0.1851(3) 0.4579(4) 0.091(3) Uani 1 1 d . U . . .
H5 H 1.102513 0.185093 0.469048 0.109 Uiso 1 1 calc R . . . .
C24 C 1.0981(7) 0.1358(4) 0.7896(4) 0.092(3) Uani 1 1 d . U . . .
C75 C 1.0156(7) 0.3666(4) 0.5219(4) 0.107(3) Uani 1 1 d . U . . .
H75 H 1.009402 0.332226 0.517463 0.128 Uiso 1 1 calc R . . . .
C35 C 1.0156(7) 0.0889(4) 0.3104(4) 0.104(3) Uani 1 1 d . U . . .
H35 H 1.040000 0.100538 0.288231 0.125 Uiso 1 1 calc R . . . .
C141 C 0.4383(6) 0.6733(4) 0.8919(4) 0.098(3) Uani 1 1 d . U . . .
H141 H 0.411463 0.693901 0.880794 0.118 Uiso 1 1 calc R . . . .
C121 C 0.4997(6) 0.3758(4) 0.4688(4) 0.094(3) Uani 1 1 d . U . . .
N2 N 0.8217(6) 0.0092(4) 0.5323(4) 0.109(3) Uani 1 1 d . U . . .
C130 C 0.4468(7) 0.4629(4) 0.6163(4) 0.100(3) Uani 1 1 d . U . . .
H130 H 0.478506 0.490184 0.642874 0.120 Uiso 1 1 calc R . . . .
C119 C 0.5037(6) 0.3162(4) 0.5103(4) 0.097(3) Uani 1 1 d . U . . .
C107 C 0.9568(7) 0.2021(4) 0.2942(4) 0.099(3) Uani 1 1 d . U . . .
H107 H 0.999107 0.191031 0.278150 0.119 Uiso 1 1 calc R . . . .
C112 C 0.7241(7) 0.3042(4) 0.4430(4) 0.106(3) Uani 1 1 d . U . . .
H112 H 0.737337 0.324837 0.475963 0.127 Uiso 1 1 calc R . . . .
C169 C 0.7911(6) 0.2223(4) 1.0307(4) 0.097(3) Uani 1 1 d . U . . .
C13 C 1.1133(6) 0.1909(4) 0.7418(4) 0.093(3) Uani 1 1 d . U . . .
C93 C 0.7011(7) 0.5326(4) 0.6764(4) 0.106(3) Uani 1 1 d . U . . .
H93 H 0.694401 0.497720 0.669522 0.128 Uiso 1 1 calc R . . . .
C76 C 0.9693(7) 0.3958(4) 0.5515(4) 0.107(3) Uani 1 1 d . U . . .
H76 H 0.931417 0.380757 0.566349 0.128 Uiso 1 1 calc R . . . .
N10 N 0.5834(6) 0.3120(4) 0.4454(3) 0.107(3) Uani 1 1 d . U . . .
C188 C 0.3136(7) 0.2607(4) 0.9270(5) 0.098(3) Uani 1 1 d . U . . .
C29 C 1.0241(7) 0.1041(4) 0.7792(4) 0.098(3) Uani 1 1 d . U . . .
H29 H 0.995129 0.091471 0.747697 0.118 Uiso 1 1 calc R . . . .
C70 C 1.1128(6) 0.3556(4) 0.4638(3) 0.082(2) Uani 1 1 d . U . . .
C193 C 0.2873(6) 0.3020(5) 0.9192(5) 0.105(3) Uani 1 1 d . U . . .
C199 C 0.4716(7) 0.2104(4) 0.9239(4) 0.107(3) Uani 1 1 d . U . . .
H199 H 0.499308 0.244069 0.931838 0.128 Uiso 1 1 calc R . . . .
F15 F 1.1555(6) 0.1690(4) 0.2792(3) 0.201(4) Uani 1 1 d D U . . .
N3 N 0.7766(6) -0.0034(4) 0.6145(3) 0.119(3) Uani 1 1 d . U . . .
C111 C 0.6461(8) 0.2924(4) 0.4191(4) 0.102(3) Uani 1 1 d . U . . .
C99 C 0.5883(6) 0.6358(4) 0.7301(4) 0.094(3) Uani 1 1 d . U . . .
C82 C 0.7524(7) 0.4484(4) 0.4884(4) 0.108(3) Uani 1 1 d . U . . .
H82 H 0.736476 0.429540 0.455158 0.129 Uiso 1 1 calc R . . . .
C18 C 1.2067(6) 0.1291(5) 0.6837(4) 0.098(3) Uani 1 1 d . U . . .
C38 C 0.9446(6) 0.0517(4) 0.3746(4) 0.098(3) Uani 1 1 d . U . . .
C138 C 0.5212(6) 0.6137(4) 0.9242(4) 0.090(3) Uani 1 1 d . U . . .
C96 C 0.7216(7) 0.6366(4) 0.7011(4) 0.099(3) Uani 1 1 d . U . . .
H96 H 0.730937 0.671934 0.710562 0.119 Uiso 1 1 calc R . . . .
C139 C 0.5168(7) 0.6611(5) 0.9559(4) 0.110(3) Uani 1 1 d . U . . .
H139 H 0.541357 0.673232 0.988381 0.132 Uiso 1 1 calc R . . . .
C146 C 0.5907(7) 0.5340(5) 0.9903(4) 0.106(3) Uani 1 1 d . U . . .
H146 H 0.583444 0.527578 1.018508 0.127 Uiso 1 1 calc R . . . .
C176 C 0.2539(6) 0.4408(4) 0.8516(4) 0.100(3) Uani 1 1 d . U . . .
C180 C 0.3466(7) 0.3985(5) 0.8807(4) 0.111(3) Uani 1 1 d . U . . .
H180 H 0.399106 0.399028 0.894108 0.134 Uiso 1 1 calc R . . . .
C84 C 0.7269(6) 0.5056(4) 0.5633(4) 0.094(3) Uani 1 1 d . U . . .
H84 H 0.693137 0.525613 0.580142 0.113 Uiso 1 1 calc R . . . .
C26 C 1.1087(6) 0.1418(4) 0.8714(4) 0.103(3) Uani 1 1 d . U . . .
H26 H 1.138278 0.155908 0.902832 0.124 Uiso 1 1 calc R . . . .
C40 C 0.9092(7) 0.0367(4) 0.4123(4) 0.103(3) Uani 1 1 d . U . . .
C12 C 1.1389(7) 0.2009(5) 0.7008(4) 0.097(3) Uani 1 1 d . U . . .
C1 C 1.2302(7) 0.1875(4) 0.3972(4) 0.106(3) Uani 1 1 d . U . . .
H1 H 1.233415 0.187137 0.365966 0.127 Uiso 1 1 calc R . . . .
C128 C 0.3166(7) 0.4123(5) 0.5701(4) 0.113(3) Uani 1 1 d . U . . .
H128 H 0.259560 0.404971 0.566148 0.135 Uiso 1 1 calc R . . . .
C105 C 0.8297(8) 0.2273(4) 0.2929(4) 0.115(3) Uani 1 1 d . U . . .
H105 H 0.786123 0.233599 0.275989 0.138 Uiso 1 1 calc R . . . .
C8 C 1.1437(8) 0.1502(4) 0.5407(4) 0.109(3) Uani 1 1 d . U . . .
H8 H 1.102796 0.131983 0.513893 0.131 Uiso 1 1 calc R . . . .
F19 F 0.7253(8) 0.2967(5) 1.2457(4) 0.258(4) Uani 1 1 d D U . . .
C34 C 0.9283(7) 0.0592(4) 0.9664(4) 0.109(3) Uani 1 1 d . U . . .
H34 H 0.904264 0.047875 0.988861 0.130 Uiso 1 1 calc R . . . .
C126 C 0.4429(7) 0.3898(4) 0.5437(4) 0.098(3) Uani 1 1 d . U . . .
F17 F 0.7032(7) 0.2989(5) 1.1726(4) 0.249(4) Uani 1 1 d D U . . .
C65 C 0.7377(7) -0.0362(5) 0.7908(5) 0.107(3) Uani 1 1 d . U . . .
C149 C 0.7765(7) 0.4385(4) 1.0016(4) 0.096(3) Uani 1 1 d . U . . .
C69 C 1.0792(6) 0.3045(4) 0.4387(3) 0.082(2) Uani 1 1 d . U . . .
H69 H 1.030292 0.290540 0.446455 0.099 Uiso 1 1 calc R . . . .
C134 C 0.2551(6) 0.5082(5) 0.6238(4) 0.108(3) Uani 1 1 d . U . . .
H134 H 0.231009 0.492115 0.591276 0.130 Uiso 1 1 calc R . . . .
C181 C 0.3308(7) 0.4402(4) 0.8725(4) 0.112(3) Uani 1 1 d . U . . .
H181 H 0.372905 0.469273 0.881295 0.134 Uiso 1 1 calc R . . . .
C71 C 1.1870(7) 0.3745(4) 0.4516(4) 0.098(3) Uani 1 1 d . U . . .
H71 H 1.213672 0.408741 0.467394 0.118 Uiso 1 1 calc R . . . .
C61 C 0.7423(7) -0.0310(4) 0.7424(4) 0.106(3) Uani 1 1 d . U . . .
C72 C 1.2209(7) 0.3417(5) 0.4154(4) 0.111(3) Uani 1 1 d . U . . .
H72 H 1.270401 0.354214 0.407280 0.134 Uiso 1 1 calc R . . . .
C37 C 0.9540(8) 0.0182(4) 0.3305(5) 0.118(4) Uani 1 1 d . U . . .
H37 H 0.937361 -0.016832 0.322932 0.142 Uiso 1 1 calc R . . . .
C201 C 0.5142(7) 0.0863(4) 0.9303(4) 0.106(3) Uani 1 1 d . U . . .
C179 C 0.2853(8) 0.3561(5) 0.8690(4) 0.109(3) Uani 1 1 d . U . . .
C42 C 0.9016(8) -0.0089(4) 0.4665(5) 0.117(4) Uani 1 1 d . U . . .
H42 H 0.918826 -0.033197 0.476751 0.140 Uiso 1 1 calc R . . . .
C173 C 0.1683(7) 0.5028(5) 0.8485(4) 0.113(3) Uani 1 1 d . U . . .
H173 H 0.127300 0.485999 0.860148 0.135 Uiso 1 1 calc R . . . .
C194 C 0.3921(7) 0.1951(5) 0.9041(5) 0.108(3) Uani 1 1 d . U . . .
C81 C 0.8262(6) 0.4471(4) 0.5124(4) 0.095(3) Uani 1 1 d . U . . .
H81 H 0.859754 0.427168 0.495180 0.114 Uiso 1 1 calc R . . . .
C140 C 0.4744(7) 0.6910(5) 0.9383(4) 0.116(4) Uani 1 1 d . U . . .
H140 H 0.471471 0.723348 0.959121 0.140 Uiso 1 1 calc R . . . .
C86 C 0.9455(6) 0.4972(4) 0.6371(4) 0.093(3) Uani 1 1 d . U . . .
C145 C 0.6376(7) 0.5074(4) 0.9589(5) 0.105(3) Uani 1 1 d . U . . .
C19 C 1.2550(7) 0.1007(5) 0.6567(4) 0.116(4) Uani 1 1 d . U . . .
H19 H 1.270630 0.106075 0.629264 0.139 Uiso 1 1 calc R . . . .
C41 C 0.9346(7) 0.0010(4) 0.4276(5) 0.115(3) Uani 1 1 d . U . . .
H41 H 0.972798 -0.016372 0.412639 0.137 Uiso 1 1 calc R . . . .
C22 C 1.2100(7) 0.0836(4) 0.7387(4) 0.105(3) Uani 1 1 d . U . . .
H22 H 1.195674 0.078791 0.766617 0.127 Uiso 1 1 calc R . . . .
C120 C 0.5520(6) 0.3507(4) 0.4364(4) 0.096(3) Uani 1 1 d . U . . .
C165 C 0.7281(7) 0.3449(4) 1.0429(4) 0.108(3) Uani 1 1 d . U . . .
H165 H 0.704122 0.368238 1.064667 0.130 Uiso 1 1 calc R . . . .
C106 C 0.8929(8) 0.2109(4) 0.2692(4) 0.116(3) Uani 1 1 d . U . . .
H106 H 0.891806 0.205990 0.236447 0.139 Uiso 1 1 calc R . . . .
C148 C 0.7489(7) 0.4772(4) 0.9919(4) 0.100(3) Uani 1 1 d . U . . .
C122 C 0.4705(6) 0.4143(4) 0.4600(4) 0.105(3) Uani 1 1 d . U . . .
H122 H 0.437413 0.430746 0.480907 0.126 Uiso 1 1 calc R . . . .
C164 C 0.7450(7) 0.3037(4) 1.0529(4) 0.112(3) Uani 1 1 d . U . . .
H164 H 0.731826 0.299823 1.081435 0.134 Uiso 1 1 calc R . . . .
C109 C 0.6882(7) 0.2417(4) 0.3466(4) 0.115(4) Uani 1 1 d . U . . .
H109 H 0.674915 0.220882 0.313742 0.138 Uiso 1 1 calc R . . . .
C123 C 0.4869(7) 0.4301(5) 0.4227(5) 0.110(3) Uani 1 1 d . U . . .
H123 H 0.465065 0.455915 0.417821 0.132 Uiso 1 1 calc R . . . .
C52 C 0.7500(7) -0.0257(4) 0.5277(4) 0.104(3) Uani 1 1 d . U . . .
C43 C 0.8459(8) 0.0155(5) 0.4893(5) 0.107(3) Uani 1 1 d . U . . .
C6 C 1.1932(8) 0.1720(5) 0.6244(4) 0.112(3) Uani 1 1 d . U . . .
C187 C 0.3528(6) 0.2342(5) 0.8477(5) 0.104(3) Uani 1 1 d . U . . .
C4 C 1.2201(7) 0.1830(4) 0.4879(4) 0.103(3) Uani 1 1 d . U . . .
C31 C 0.9971(6) 0.0915(4) 0.9003(4) 0.092(3) Uani 1 1 d . U . . .
C197 C 0.4718(6) 0.1233(5) 0.9210(4) 0.109(3) Uani 1 1 d . U . . .
C50 C 0.8285(7) 0.0416(5) 0.6192(5) 0.117(4) Uani 1 1 d . U . . .
C114 C 0.5525(6) 0.2906(4) 0.4787(4) 0.098(3) Uani 1 1 d . U . . .
C97 C 0.7779(7) 0.6102(5) 0.6770(4) 0.103(3) Uani 1 1 d . U . . .
H97 H 0.823203 0.628530 0.669733 0.124 Uiso 1 1 calc R . . . .
C154 C 0.6621(7) 0.3789(5) 0.9488(5) 0.107(3) Uani 1 1 d . U . . .
C174 C 0.1575(7) 0.5462(5) 0.8385(4) 0.111(3) Uani 1 1 d . U . . .
H174 H 0.109818 0.558359 0.843338 0.134 Uiso 1 1 calc R . . . .
C25 C 1.1404(6) 0.1547(4) 0.8353(4) 0.107(3) Uani 1 1 d . U . . .
H25 H 1.191754 0.176695 0.842272 0.128 Uiso 1 1 calc R . . . .
C153 C 0.8022(7) 0.5262(5) 1.0078(5) 0.122(4) Uani 1 1 d . U . . .
H153 H 0.784389 0.552720 1.001723 0.147 Uiso 1 1 calc R . . . .
C9 C 1.2104(7) 0.1793(5) 0.5348(4) 0.103(3) Uani 1 1 d . U . . .
C125 C 0.5700(7) 0.3666(4) 0.3984(4) 0.107(3) Uani 1 1 d . U . . .
H125 H 0.603526 0.351122 0.377094 0.128 Uiso 1 1 calc R . . . .
C182 C 0.3255(7) 0.2756(5) 0.8403(5) 0.100(3) Uani 1 1 d . U . . .
C159 C 0.6237(8) 0.3277(5) 0.9186(5) 0.140(4) Uani 1 1 d . U . . .
H159 H 0.639627 0.300869 0.925119 0.168 Uiso 1 1 calc R . . . .
C14 C 1.0691(7) 0.2229(4) 0.7711(4) 0.107(3) Uani 1 1 d . U . . .
H14 H 1.053614 0.217718 0.798652 0.128 Uiso 1 1 calc R . . . .
C160 C 0.7464(7) 0.3518(4) 1.0009(5) 0.102(3) Uani 1 1 d . U . . .
C166 C 0.7962(7) 0.1314(5) 1.0415(5) 0.118(4) Uani 1 1 d . U . . .
H166 H 0.797341 0.100732 1.045577 0.142 Uiso 1 1 calc R . . . .
C115 C 0.5722(7) 0.2473(4) 0.4802(5) 0.121(4) Uani 1 1 d . U . . .
H115 H 0.603070 0.230090 0.458062 0.145 Uiso 1 1 calc R . . . .
C162 C 0.8030(7) 0.2762(4) 0.9809(4) 0.115(3) Uani 1 1 d . U . . .
H162 H 0.828937 0.253670 0.959731 0.139 Uiso 1 1 calc R . . . .
C91 C 1.0133(7) 0.4918(4) 0.6621(4) 0.118(4) Uani 1 1 d . U . . .
H91 H 1.048068 0.472942 0.644822 0.142 Uiso 1 1 calc R . . . .
C7 C 1.1325(7) 0.1459(4) 0.5851(4) 0.112(3) Uani 1 1 d . U . . .
H7 H 1.084761 0.125705 0.587950 0.135 Uiso 1 1 calc R . . . .
C133 C 0.2247(7) 0.5449(5) 0.6533(5) 0.120(4) Uani 1 1 d . U . . .
H133 H 0.179772 0.554524 0.641418 0.143 Uiso 1 1 calc R . . . .
C51 C 0.8508(7) 0.0496(5) 0.5765(5) 0.111(3) Uani 1 1 d . U . . .
C186 C 0.3817(7) 0.2000(5) 0.8112(6) 0.122(4) Uani 1 1 d . U . . .
H186 H 0.399373 0.173564 0.817390 0.147 Uiso 1 1 calc R . . . .
C131 C 0.4854(7) 0.4299(5) 0.5837(4) 0.109(3) Uani 1 1 d . U . . .
H131 H 0.542322 0.435560 0.589423 0.131 Uiso 1 1 calc R . . . .
C83 C 0.7029(7) 0.4779(5) 0.5142(5) 0.110(3) Uani 1 1 d . U . . .
H83 H 0.653415 0.479129 0.498411 0.132 Uiso 1 1 calc R . . . .
C143 C 0.6137(7) 0.5556(5) 0.9092(4) 0.115(3) Uani 1 1 d . U . . .
H143 H 0.622393 0.563233 0.881769 0.138 Uiso 1 1 calc R . . . .
C198 C 0.5126(7) 0.1751(5) 0.9327(4) 0.114(3) Uani 1 1 d . U . . .
H198 H 0.567867 0.185827 0.946413 0.137 Uiso 1 1 calc R . . . .
C68 C 0.7373(8) -0.0439(5) 0.8805(5) 0.130(4) Uani 1 1 d . U . . .
H68 H 0.740802 -0.045968 0.911182 0.156 Uiso 1 1 calc R . . . .
C155 C 0.6341(7) 0.4166(5) 0.9373(4) 0.109(3) Uani 1 1 d . U . . .
C63 C 0.7155(9) 0.0117(5) 0.6860(5) 0.138(4) Uani 1 1 d . U . . .
H63 H 0.690562 0.034719 0.677673 0.166 Uiso 1 1 calc R . . . .
C192 C 0.2502(7) 0.3345(5) 0.9548(6) 0.122(4) Uani 1 1 d . U . . .
H192 H 0.233376 0.362162 0.950643 0.146 Uiso 1 1 calc R . . . .
C116 C 0.5461(8) 0.2287(5) 0.5151(6) 0.142(5) Uani 1 1 d . U . . .
H116 H 0.560382 0.199222 0.516443 0.171 Uiso 1 1 calc R . . . .
C127 C 0.3579(8) 0.3811(4) 0.5373(4) 0.115(3) Uani 1 1 d . U . . .
H127 H 0.327393 0.353657 0.510311 0.138 Uiso 1 1 calc R . . . .
C60 C 0.7862(8) -0.0579(5) 0.7100(5) 0.121(4) Uani 1 1 d . U . . .
H60 H 0.810094 -0.082368 0.716290 0.146 Uiso 1 1 calc R . . . .
C110 C 0.6256(7) 0.2597(5) 0.3713(4) 0.124(4) Uani 1 1 d . U . . .
H110 H 0.571452 0.249821 0.355538 0.149 Uiso 1 1 calc R . . . .
C118 C 0.4762(7) 0.2984(5) 0.5453(5) 0.117(4) Uani 1 1 d . U . . .
H118 H 0.443744 0.315354 0.566374 0.140 Uiso 1 1 calc R . . . .
C17 C 1.1192(8) 0.2408(5) 0.6913(5) 0.118(4) Uani 1 1 d . U . . .
H17 H 1.136126 0.247113 0.664534 0.141 Uiso 1 1 calc R . . . .
C204 C 0.5966(7) 0.0164(5) 0.9458(4) 0.114(3) Uani 1 1 d . U . . .
H204 H 0.624892 -0.006416 0.951984 0.136 Uiso 1 1 calc R . . . .
C53 C 0.7252(7) -0.0317(4) 0.5694(5) 0.111(3) Uani 1 1 d . U . . .
C150 C 0.8562(7) 0.4485(5) 1.0264(4) 0.116(4) Uani 1 1 d . U . . .
H150 H 0.874362 0.422142 1.032512 0.140 Uiso 1 1 calc R . . . .
C100 C 0.5800(7) 0.6826(4) 0.7282(4) 0.121(4) Uani 1 1 d . U . . .
H100 H 0.616975 0.699721 0.714519 0.145 Uiso 1 1 calc R . . . .
C102 C 0.4555(8) 0.6770(5) 0.7672(4) 0.124(4) Uani 1 1 d . U . . .
H102 H 0.411837 0.690817 0.778747 0.149 Uiso 1 1 calc R . . . .
C189 C 0.3005(7) 0.2520(5) 0.9675(6) 0.121(4) Uani 1 1 d . U . . .
H189 H 0.316169 0.224263 0.972238 0.146 Uiso 1 1 calc R . . . .
C62 C 0.7042(8) 0.0040(5) 0.7306(5) 0.133(4) Uani 1 1 d . U . . .
H62 H 0.672121 0.021982 0.751262 0.160 Uiso 1 1 calc R . . . .
C36 C 0.9871(8) 0.0355(5) 0.2981(5) 0.128(4) Uani 1 1 d . U . . .
H36 H 0.991211 0.012537 0.267606 0.154 Uiso 1 1 calc R . . . .
F24 F 0.7673(11) -0.0589(6) 1.0429(8) 0.225(6) Uani 0.492(12) 1 d D U P A 1
C32 C 1.0452(7) 0.0774(4) 0.9310(4) 0.115(3) Uani 1 1 d . U . . .
H32 H 1.100281 0.078115 0.928654 0.138 Uiso 1 1 calc R . . . .
C54 C 0.6512(8) -0.0654(5) 0.5662(5) 0.127(4) Uani 1 1 d . U . . .
H54 H 0.633658 -0.068857 0.593984 0.152 Uiso 1 1 calc R . . . .
C59 C 0.7949(8) -0.0487(5) 0.6675(5) 0.120(4) Uani 1 1 d . U . . .
H59 H 0.825016 -0.067350 0.645799 0.144 Uiso 1 1 calc R . . . .
C57 C 0.7008(8) -0.0556(5) 0.4823(4) 0.122(4) Uani 1 1 d . U . . .
H57 H 0.716278 -0.052559 0.453890 0.147 Uiso 1 1 calc R . . . .
C195 C 0.3511(7) 0.1464(6) 0.8928(5) 0.144(5) Uani 1 1 d . U . . .
H195 H 0.295534 0.137251 0.880027 0.173 Uiso 1 1 calc R . . . .
C87 C 0.8921(7) 0.5260(4) 0.6626(4) 0.098(3) Uani 1 1 d . U . . .
C44 C 0.8148(8) 0.0490(5) 0.4741(5) 0.132(4) Uani 1 1 d . U . . .
H44 H 0.774085 0.064357 0.488276 0.158 Uiso 1 1 calc R . . . .
C168 C 0.8079(8) 0.2211(5) 1.0766(4) 0.132(4) Uani 1 1 d . U . . .
H168 H 0.817870 0.251194 1.103875 0.158 Uiso 1 1 calc R . . . .
C124 C 0.5370(7) 0.4062(5) 0.3926(4) 0.116(4) Uani 1 1 d . U . . .
H124 H 0.549685 0.416697 0.367259 0.139 Uiso 1 1 calc R . . . .
C58 C 0.7618(8) -0.0142(5) 0.6565(5) 0.112(3) Uani 1 1 d . U . . .
C152 C 0.8823(8) 0.5351(5) 1.0330(5) 0.145(5) Uani 1 1 d . U . . .
H152 H 0.916995 0.567402 1.043376 0.174 Uiso 1 1 calc R . . . .
C161 C 0.7861(8) 0.3185(5) 0.9715(5) 0.124(4) Uani 1 1 d . U . . .
H161 H 0.802556 0.323964 0.944320 0.149 Uiso 1 1 calc R . . . .
C167 C 0.8100(9) 0.1759(6) 1.0820(5) 0.140(4) Uani 1 1 d . U . . .
H167 H 0.820735 0.175092 1.112975 0.168 Uiso 1 1 calc R . . . .
C144 C 0.6518(7) 0.5193(5) 0.9186(4) 0.120(4) Uani 1 1 d . U . . .
H144 H 0.685870 0.503475 0.897961 0.144 Uiso 1 1 calc R . . . .
C196 C 0.3889(7) 0.1093(5) 0.8997(5) 0.143(4) Uani 1 1 d . U . . .
H196 H 0.359481 0.075674 0.890207 0.171 Uiso 1 1 calc R . . . .
C10 C 1.2714(8) 0.2036(5) 0.5732(5) 0.140(4) Uani 1 1 d . U . . .
H10 H 1.320070 0.221709 0.568947 0.168 Uiso 1 1 calc R . . . .
C202 C 0.4712(7) 0.0442(5) 0.9388(5) 0.128(4) Uani 1 1 d . U . . .
H202 H 0.415252 0.039891 0.940066 0.153 Uiso 1 1 calc R . . . .
C15 C 1.0479(9) 0.2631(5) 0.7592(5) 0.132(4) Uani 1 1 d . U . . .
H15 H 1.016001 0.283558 0.777601 0.159 Uiso 1 1 calc R . . . .
C90 C 1.0318(8) 0.5137(6) 0.7122(5) 0.147(5) Uani 1 1 d . U . . .
H90 H 1.077862 0.509089 0.728447 0.176 Uiso 1 1 calc R . . . .
F13 F 1.1536(8) 0.2452(4) 0.2771(4) 0.236(4) Uani 1 1 d D U . . .
C158 C 0.5617(8) 0.3168(6) 0.8787(6) 0.156(5) Uani 1 1 d . U . . .
H158 H 0.537934 0.283047 0.858909 0.187 Uiso 1 1 calc R . . . .
C2 C 1.2997(8) 0.1884(5) 0.4258(5) 0.136(4) Uani 1 1 d . U . . .
H2 H 1.349666 0.190046 0.414430 0.163 Uiso 1 1 calc R . . . .
C55 C 0.6052(8) -0.0931(5) 0.5209(6) 0.144(5) Uani 1 1 d . U . . .
H55 H 0.555617 -0.115021 0.518684 0.173 Uiso 1 1 calc R . . . .
C185 C 0.3859(8) 0.2026(6) 0.7666(6) 0.144(5) Uani 1 1 d . U . . .
H185 H 0.405177 0.178465 0.742580 0.172 Uiso 1 1 calc R . . . .
C33 C 1.0095(8) 0.0620(5) 0.9653(5) 0.130(4) Uani 1 1 d . U . . .
H33 H 1.041005 0.053609 0.987493 0.155 Uiso 1 1 calc R . . . .
C45 C 0.8486(8) 0.0597(5) 0.4343(5) 0.132(4) Uani 1 1 d . U . . .
H45 H 0.829085 0.082771 0.423119 0.158 Uiso 1 1 calc R . . . .
C20 C 1.2809(8) 0.0634(6) 0.6705(6) 0.143(5) Uani 1 1 d . U . . .
H20 H 1.314005 0.044247 0.651978 0.172 Uiso 1 1 calc R . . . .
C88 C 0.9108(8) 0.5481(5) 0.7138(4) 0.135(4) Uani 1 1 d . U . . .
H88 H 0.876480 0.566645 0.731905 0.162 Uiso 1 1 calc R . . . .
C21 C 1.2588(8) 0.0539(5) 0.7114(5) 0.130(4) Uani 1 1 d . U . . .
H21 H 1.276053 0.028580 0.719950 0.156 Uiso 1 1 calc R . . . .
C117 C 0.4985(8) 0.2536(6) 0.5484(6) 0.140(4) Uani 1 1 d . U . . .
H117 H 0.481772 0.241186 0.571953 0.168 Uiso 1 1 calc R . . . .
C156 C 0.5727(7) 0.4047(5) 0.8978(5) 0.126(4) Uani 1 1 d . U . . .
H156 H 0.555514 0.430864 0.890725 0.151 Uiso 1 1 calc R . . . .
C16 C 1.0761(10) 0.2715(5) 0.7191(6) 0.139(4) Uani 1 1 d . U . . .
H16 H 1.064751 0.298835 0.711527 0.167 Uiso 1 1 calc R . . . .
F16 F 1.2154(10) 0.1908(5) 0.2207(4) 0.285(7) Uani 1 1 d D U . . .
C89 C 0.9829(9) 0.5417(6) 0.7374(4) 0.153(5) Uani 1 1 d . U . . .
H89 H 0.996513 0.557224 0.771119 0.184 Uiso 1 1 calc R . . . .
C3 C 1.2950(8) 0.1868(5) 0.4720(5) 0.133(4) Uani 1 1 d . U . . .
H3 H 1.342095 0.188322 0.491960 0.159 Uiso 1 1 calc R . . . .
C151 C 0.9089(8) 0.4961(5) 1.0421(5) 0.140(4) Uani 1 1 d . U . . .
H151 H 0.961564 0.501643 1.058563 0.168 Uiso 1 1 calc R . . . .
C183 C 0.3276(8) 0.2796(5) 0.7966(6) 0.136(4) Uani 1 1 d . U . . .
H183 H 0.308399 0.305743 0.790603 0.163 Uiso 1 1 calc R . . . .
C49 C 0.8623(9) 0.0812(5) 0.6652(5) 0.147(5) Uani 1 1 d . U . . .
H49 H 0.848282 0.077660 0.693609 0.176 Uiso 1 1 calc R . . . .
C101 C 0.5157(9) 0.7033(5) 0.7469(5) 0.148(5) Uani 1 1 d . U . . .
H101 H 0.511195 0.735041 0.746499 0.177 Uiso 1 1 calc R . . . .
C66 C 0.7300(9) -0.0841(5) 0.7931(5) 0.140(4) Uani 1 1 d . U . . .
H66 H 0.725921 -0.112899 0.765161 0.169 Uiso 1 1 calc R . . . .
C184 C 0.3596(10) 0.2436(7) 0.7585(5) 0.159(5) Uani 1 1 d . U . . .
H184 H 0.362741 0.247556 0.728872 0.191 Uiso 1 1 calc R . . . .
C177 C 0.1922(7) 0.3986(5) 0.8414(5) 0.138(4) Uani 1 1 d . U . . .
H177 H 0.139727 0.398617 0.828571 0.166 Uiso 1 1 calc R . . . .
F14 F 1.2708(8) 0.2265(6) 0.2957(6) 0.288(7) Uani 1 1 d D U . . .
C56 C 0.6282(9) -0.0900(6) 0.4802(6) 0.150(5) Uani 1 1 d . U . . .
H56 H 0.596242 -0.110727 0.450240 0.180 Uiso 1 1 calc R . . . .
C203 C 0.5138(8) 0.0090(5) 0.9452(5) 0.131(4) Uani 1 1 d . U . . .
H203 H 0.485474 -0.019951 0.949227 0.157 Uiso 1 1 calc R . . . .
C46 C 0.9043(7) 0.0944(5) 0.5812(5) 0.129(4) Uani 1 1 d . U . . .
H46 H 0.919391 0.099203 0.553400 0.155 Uiso 1 1 calc R . . . .
C178 C 0.2059(8) 0.3548(5) 0.8499(5) 0.146(5) Uani 1 1 d . U . . .
H178 H 0.163401 0.326306 0.843019 0.175 Uiso 1 1 calc R . . . .
C191 C 0.2397(8) 0.3232(6) 0.9963(6) 0.144(4) Uani 1 1 d . U . . .
H191 H 0.215373 0.343798 1.020352 0.173 Uiso 1 1 calc R . . . .
C47 C 0.9365(9) 0.1330(6) 0.6273(7) 0.157(5) Uani 1 1 d . U . . .
H47 H 0.971146 0.163376 0.629787 0.189 Uiso 1 1 calc R . . . .
C190 C 0.2642(9) 0.2835(6) 1.0022(6) 0.144(5) Uani 1 1 d . U . . .
H190 H 0.256475 0.276938 1.030317 0.173 Uiso 1 1 calc R . . . .
C11 C 1.2632(8) 0.2022(6) 0.6203(5) 0.154(5) Uani 1 1 d . U . . .
H11 H 1.303815 0.221083 0.647140 0.185 Uiso 1 1 calc R . . . .
C67 C 0.7283(9) -0.0878(5) 0.8386(6) 0.152(5) Uani 1 1 d . U . . .
H67 H 0.721289 -0.119698 0.841157 0.182 Uiso 1 1 calc R . . . .
C48 C 0.9169(9) 0.1258(6) 0.6677(6) 0.164(6) Uani 1 1 d . U . . .
H48 H 0.940004 0.150865 0.698008 0.197 Uiso 1 1 calc R . . . .
C157 C 0.5371(8) 0.3545(6) 0.8693(6) 0.148(5) Uani 1 1 d . U . . .
H157 H 0.495663 0.346897 0.843204 0.178 Uiso 1 1 calc R . . . .
B6 B 0.7621(9) 0.2976(5) 1.2067(5) 0.206(4) Uani 1 1 d D U . . .
B4 B 1.1955(10) 0.2064(5) 0.2659(5) 0.194(9) Uani 1 1 d D U . . .
F20 F 0.8299(9) 0.3361(5) 1.2126(6) 0.312(5) Uani 1 1 d D U . . .
F7 F 0.9400(10) 0.1789(5) 0.5172(5) 0.338(6) Uani 1 1 d D U . . .
F4 F 0.5364(10) 0.4566(5) 0.7214(4) 0.348(6) Uani 1 1 d D U . . .
F23 F 0.8394(8) 0.0157(7) 1.0474(8) 0.235(8) Uani 0.492(12) 1 d D U P A 1
F22 F 0.7114(11) 0.0081(8) 1.0599(8) 0.266(8) Uani 0.492(12) 1 d D U P A 1
B5 B 0.7641(7) -0.0173(5) 1.0322(4) 0.241(4) Uani 1 1 d D U . . .
F21 F 0.7374(16) -0.0277(10) 0.9854(5) 0.292(9) Uani 0.492(12) 1 d D U P A 1
F2 F 0.6027(8) 0.5217(5) 0.7890(5) 0.378(7) Uani 1 1 d D U . . .
F8 F 0.9056(9) 0.2537(5) 0.5291(5) 0.370(6) Uani 1 1 d D U . . .
F5 F 0.8400(7) 0.1880(6) 0.4637(6) 0.363(6) Uani 1 1 d D U . . .
B2 B 0.9124(9) 0.2089(6) 0.4954(5) 0.288(5) Uani 1 1 d D U . . .
F3 F 0.5375(10) 0.4500(5) 0.7935(5) 0.381(7) Uani 1 1 d D U . . .
B1 B 0.5368(9) 0.4819(5) 0.7693(4) 0.310(5) Uani 1 1 d D U . . .
F1 F 0.4689(7) 0.4999(4) 0.7738(3) 0.272(4) Uani 1 1 d D U . . .
B0AA B 0.7580(14) 0.1624(8) 0.8562(7) 0.282(7) Uani 0.431(12) 1 d D U P B 1
F1AA F 0.6986(15) 0.1840(10) 0.8809(8) 0.269(7) Uani 0.431(12) 1 d D U P B 1
F9 F 0.8192(18) 0.2043(11) 0.8601(13) 0.321(8) Uani 0.431(12) 1 d D U P B 1
F10 F 0.7222(19) 0.1414(11) 0.8071(7) 0.286(9) Uani 0.431(12) 1 d D U P B 1
F0AA F 0.7599(17) 0.1203(10) 0.8685(10) 0.243(7) Uani 0.431(12) 1 d D U P B 1
B0AB B 0.7811(11) 0.1560(6) 0.8513(6) 0.276(6) Uani 0.569(12) 1 d D U P B 2
F9A F 0.8492(11) 0.1773(8) 0.8857(7) 0.304(8) Uani 0.569(12) 1 d D U P B 2
F10A F 0.7248(11) 0.1278(6) 0.8667(7) 0.226(6) Uani 0.569(12) 1 d D U P B 2
F1AB F 0.8006(14) 0.1250(8) 0.8096(6) 0.307(8) Uani 0.569(12) 1 d D U P B 2
F0AB F 0.7502(15) 0.1938(7) 0.8431(8) 0.294(7) Uani 0.569(12) 1 d D U P B 2
F24A F 0.7588(13) -0.0328(9) 1.0702(7) 0.244(7) Uani 0.508(12) 1 d D U P A 2
F23A F 0.7150(13) 0.0135(10) 1.0292(10) 0.255(5) Uani 0.508(12) 1 d D U P A 2
F21A F 0.8157(11) -0.0210(11) 0.9977(8) 0.272(7) Uani 0.508(12) 1 d D U P A 2
F22A F 0.6866(10) -0.0463(9) 1.0003(7) 0.242(5) Uani 0.508(12) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N17 Pd2 N21 89.6(3) . . ?
N17 Pd2 N12 91.2(3) . . ?
N16 Pd2 N17 177.8(3) . . ?
N16 Pd2 N21 90.7(3) . . ?
N16 Pd2 N12 88.6(3) . . ?
N12 Pd2 N21 176.8(3) . . ?
N1 Pd1 N9 90.4(3) . . ?
N1 Pd1 N13 177.0(3) . . ?
N1 Pd1 N5 90.5(3) . . ?
N13 Pd1 N9 91.2(3) . . ?
N5 Pd1 N9 178.6(3) . . ?
N5 Pd1 N13 87.9(3) . . ?
N24 Pd3 N8 90.9(3) . . ?
N24 Pd3 N4 177.7(4) . . ?
N24 Pd3 N20 90.7(3) . . ?
N8 Pd3 N4 87.8(3) . . ?
N8 Pd3 N20 178.1(3) . . ?
N20 Pd3 N4 90.6(3) . . ?
C170 N24 Pd3 119.9(7) . . ?
C166 N24 Pd3 121.8(8) . . ?
C166 N24 C170 118.3(10) . . ?
C103 N9 Pd1 122.4(6) . . ?
C107 N9 Pd1 119.1(7) . . ?
C107 N9 C103 118.4(8) . . ?
C171 N17 Pd2 120.0(7) . . ?
C175 N17 Pd2 119.9(7) . . ?
C175 N17 C171 120.0(9) . . ?
C98 N16 Pd2 119.8(7) . . ?
C102 N16 Pd2 119.0(7) . . ?
C102 N16 C98 121.0(9) . . ?
C30 N8 Pd3 120.0(6) . . ?
C34 N8 Pd3 120.9(7) . . ?
C34 N8 C30 119.0(8) . . ?
C39 N1 Pd1 117.9(7) . . ?
C39 N1 C35 118.2(9) . . ?
C35 N1 Pd1 123.4(7) . . ?
C137 N21 Pd2 116.0(7) . . ?
C141 N21 Pd2 125.0(7) . . ?
C141 N21 C137 119.0(8) . . ?
C73 N13 Pd1 120.7(7) . . ?
C69 N13 Pd1 118.8(7) . . ?
C69 N13 C73 120.0(8) . . ?
C64 N4 Pd3 120.3(8) . . ?
C64 N4 C68 120.7(10) . . ?
C68 N4 Pd3 118.6(9) . . ?
C5 N5 Pd1 118.8(7) . . ?
C1 N5 Pd1 122.2(7) . . ?
C1 N5 C5 118.7(9) . . ?
C132 N12 Pd2 123.8(7) . . ?
C132 N12 C136 118.4(8) . . ?
C136 N12 Pd2 117.8(6) . . ?
C200 N20 Pd3 121.7(7) . . ?
C204 N20 Pd3 119.0(7) . . ?
C204 N20 C200 119.3(9) . . ?
C121 N11 C126 117.3(9) . . ?
C119 N11 C121 121.6(9) . . ?
C119 N11 C126 121.0(9) . . ?
C23 N7 C24 119.4(9) . . ?
C23 N7 C13 121.6(9) . . ?
C13 N7 C24 119.0(9) . . ?
N9 C103 C104 125.0(9) . . ?
N17 C171 C172 122.3(9) . . ?
C28 C27 C31 121.2(9) . . ?
C26 C27 C28 116.1(10) . . ?
C26 C27 C31 122.7(9) . . ?
N16 C98 C99 123.8(9) . . ?
N24 C170 C169 123.7(9) . . ?
C80 N14 C77 119.4(8) . . ?
C80 N14 C86 120.1(8) . . ?
C86 N14 C77 118.9(8) . . ?
C130 C129 C135 122.1(10) . . ?
C130 C129 C128 118.6(10) . . ?
C128 C129 C135 119.1(10) . . ?
N15 C85 C80 116.7(9) . . ?
C84 C85 N15 123.5(10) . . ?
C84 C85 C80 119.7(9) . . ?
C148 N22 C145 120.1(9) . . ?
C155 N22 C145 118.4(9) . . ?
C155 N22 C148 117.0(9) . . ?
C29 C28 C27 120.9(10) . . ?
C77 C78 C79 120.2(9) . . ?
C108 C113 C112 122.4(10) . . ?
C171 C172 C176 120.5(9) . . ?
C173 C172 C171 116.7(10) . . ?
C173 C172 C176 122.8(10) . . ?
C94 C95 C99 120.8(10) . . ?
C96 C95 C94 118.4(9) . . ?
C96 C95 C99 120.7(10) . . ?
C79 C74 C70 121.2(9) . . ?
C75 C74 C79 119.1(9) . . ?
C75 C74 C70 119.7(9) . . ?
N8 C30 C31 121.3(9) . . ?
N17 C175 C174 122.8(10) . . ?
N4 C64 C65 122.2(10) . . ?
C147 C142 C138 122.2(10) . . ?
C143 C142 C147 118.9(10) . . ?
C143 C142 C138 118.8(10) . . ?
C113 C108 C104 121.0(10) . . ?
C109 C108 C113 117.0(10) . . ?
C109 C108 C104 122.0(10) . . ?
C74 C79 C78 119.7(10) . . ?
C85 N15 C92 117.0(8) . . ?
C87 N15 C85 121.9(8) . . ?
C87 N15 C92 119.3(8) . . ?
C18 N6 C12 122.1(10) . . ?
C18 N6 C6 120.8(10) . . ?
C12 N6 C6 117.1(10) . . ?
C193 N18 C179 121.4(11) . . ?
C182 N18 C193 118.4(10) . . ?
C182 N18 C179 120.1(11) . . ?
C164 C163 C169 121.8(10) . . ?
C164 C163 C162 118.2(10) . . ?
C162 C163 C169 119.9(10) . . ?
C149 N23 C154 116.7(9) . . ?
C149 N23 C160 120.9(9) . . ?
C154 N23 C160 118.9(9) . . ?
C93 C94 C95 121.3(10) . . ?
N14 C80 C85 121.3(9) . . ?
N14 C80 C81 120.4(10) . . ?
C85 C80 C81 118.3(9) . . ?
C136 C135 C129 119.6(9) . . ?
C136 C135 C134 115.7(9) . . ?
C134 C135 C129 124.6(10) . . ?
N20 C200 C201 124.0(9) . . ?
C103 C104 C108 123.3(9) . . ?
C103 C104 C105 115.2(10) . . ?
C105 C104 C108 121.5(10) . . ?
C142 C147 C146 119.7(10) . . ?
N21 C137 C138 122.1(9) . . ?
N12 C132 C133 122.5(10) . . ?
N1 C39 C38 123.3(10) . . ?
N12 C136 C135 122.4(9) . . ?
C93 C92 N15 121.3(10) . . ?
C97 C92 N15 121.4(10) . . ?
C97 C92 C93 117.2(10) . . ?
C78 C77 N14 118.3(10) . . ?
C78 C77 C76 119.9(10) . . ?
C76 C77 N14 121.7(10) . . ?
C188 N19 C194 121.5(11) . . ?
C188 N19 C187 120.5(11) . . ?
C187 N19 C194 118.0(11) . . ?
N13 C73 C72 119.2(10) . . ?
N7 C23 C18 119.2(10) . . ?
N7 C23 C22 121.3(10) . . ?
C22 C23 C18 119.5(11) . . ?
N5 C5 C4 122.7(10) . . ?
C29 C24 N7 119.5(10) . . ?
C29 C24 C25 120.0(10) . . ?
C25 C24 N7 120.5(10) . . ?
C76 C75 C74 120.5(10) . . ?
N1 C35 C36 121.3(11) . . ?
C140 C141 N21 121.3(10) . . ?
N11 C121 C120 117.9(10) . . ?
C122 C121 N11 124.5(10) . . ?
C122 C121 C120 117.6(10) . . ?
C52 N2 C43 118.6(10) . . ?
C52 N2 C51 119.1(10) . . ?
C51 N2 C43 117.8(10) . . ?
C129 C130 C131 121.3(10) . . ?
N11 C119 C114 120.7(11) . . ?
N11 C119 C118 118.9(11) . . ?
C118 C119 C114 120.4(11) . . ?
N9 C107 C106 121.5(10) . . ?
C111 C112 C113 118.5(10) . . ?
C170 C169 C163 120.5(9) . . ?
C168 C169 C170 116.2(10) . . ?
C168 C169 C163 123.1(11) . . ?
N7 C13 C12 119.6(11) . . ?
C14 C13 N7 121.8(11) . . ?
C14 C13 C12 118.6(11) . . ?
C94 C93 C92 120.6(10) . . ?
C77 C76 C75 120.5(10) . . ?
C120 N10 C111 119.4(10) . . ?
C120 N10 C114 121.1(9) . . ?
C114 N10 C111 119.4(9) . . ?
N19 C188 C193 120.0(12) . . ?
C189 C188 N19 120.8(12) . . ?
C189 C188 C193 119.3(13) . . ?
C24 C29 C28 121.1(10) . . ?
C69 C70 C74 121.7(9) . . ?
C69 C70 C71 115.6(9) . . ?
C71 C70 C74 122.6(9) . . ?
C188 C193 N18 119.1(12) . . ?
C192 C193 N18 120.8(12) . . ?
C192 C193 C188 120.0(13) . . ?
C194 C199 C198 119.5(11) . . ?
C50 N3 C53 117.9(10) . . ?
C50 N3 C58 119.9(10) . . ?
C53 N3 C58 120.6(10) . . ?
C112 C111 N10 119.2(10) . . ?
C112 C111 C110 120.8(11) . . ?
C110 C111 N10 119.9(11) . . ?
C98 C99 C95 120.3(9) . . ?
C100 C99 C98 116.2(9) . . ?
C100 C99 C95 123.4(10) . . ?
C83 C82 C81 119.3(11) . . ?
N6 C18 C23 119.1(10) . . ?
C19 C18 N6 120.7(11) . . ?
C19 C18 C23 120.1(11) . . ?
C39 C38 C40 118.4(10) . . ?
C37 C38 C39 117.0(10) . . ?
C37 C38 C40 124.6(11) . . ?
C137 C138 C142 118.9(10) . . ?
C139 C138 C142 122.7(10) . . ?
C139 C138 C137 118.3(10) . . ?
C95 C96 C97 119.7(10) . . ?
C138 C139 C140 118.6(10) . . ?
C145 C146 C147 121.4(10) . . ?
C181 C176 C172 121.5(10) . . ?
C177 C176 C172 121.0(10) . . ?
C177 C176 C181 117.5(10) . . ?
C179 C180 C181 119.7(10) . . ?
C85 C84 C83 122.1(10) . . ?
C25 C26 C27 121.1(10) . . ?
C41 C40 C38 122.0(11) . . ?
C41 C40 C45 118.2(12) . . ?
C45 C40 C38 119.8(11) . . ?
N6 C12 C13 117.5(11) . . ?
C17 C12 N6 123.0(12) . . ?
C17 C12 C13 119.4(12) . . ?
N5 C1 C2 121.6(10) . . ?
C127 C128 C129 118.2(10) . . ?
C106 C105 C104 120.3(10) . . ?
C9 C8 C7 123.0(11) . . ?
N8 C34 C33 121.9(10) . . ?
C131 C126 N11 122.3(11) . . ?
C131 C126 C127 117.4(10) . . ?
C127 C126 N11 120.1(11) . . ?
C64 C65 C61 121.7(10) . . ?
C64 C65 C66 119.7(11) . . ?
C66 C65 C61 118.7(11) . . ?
N23 C149 C148 118.6(10) . . ?
N23 C149 C150 122.0(10) . . ?
C148 C149 C150 119.4(10) . . ?
N13 C69 C70 124.9(9) . . ?
C133 C134 C135 121.1(10) . . ?
C180 C181 C176 122.2(10) . . ?
C70 C71 C72 119.4(10) . . ?
C60 C61 C65 121.7(11) . . ?
C60 C61 C62 118.4(12) . . ?
C62 C61 C65 119.9(11) . . ?
C73 C72 C71 121.0(11) . . ?
C36 C37 C38 120.5(11) . . ?
C200 C201 C197 121.9(10) . . ?
C200 C201 C202 116.9(10) . . ?
C202 C201 C197 121.1(10) . . ?
C180 C179 N18 120.3(11) . . ?
C180 C179 C178 121.1(11) . . ?
C178 C179 N18 118.6(11) . . ?
C43 C42 C41 122.7(11) . . ?
C172 C173 C174 120.6(11) . . ?
C199 C194 N19 118.9(11) . . ?
C199 C194 C195 120.7(11) . . ?
C195 C194 N19 120.4(10) . . ?
C82 C81 C80 120.6(10) . . ?
C141 C140 C139 120.6(10) . . ?
N14 C86 C87 117.3(9) . . ?
C91 C86 N14 122.6(9) . . ?
C91 C86 C87 120.1(10) . . ?
C146 C145 N22 120.1(11) . . ?
C144 C145 N22 121.0(12) . . ?
C144 C145 C146 118.9(11) . . ?
C18 C19 C20 119.4(12) . . ?
C40 C41 C42 118.8(12) . . ?
C23 C22 C21 121.1(12) . . ?
N10 C120 C121 118.3(10) . . ?
C125 C120 C121 118.8(10) . . ?
C125 C120 N10 122.9(10) . . ?
C160 C165 C164 120.7(11) . . ?
C107 C106 C105 119.5(10) . . ?
N22 C148 C153 122.2(10) . . ?
C149 C148 N22 119.0(10) . . ?
C149 C148 C153 118.8(10) . . ?
C123 C122 C121 124.5(11) . . ?
C163 C164 C165 121.9(11) . . ?
C108 C109 C110 122.7(10) . . ?
C122 C123 C124 117.1(11) . . ?
N2 C52 C53 119.2(10) . . ?
N2 C52 C57 122.3(12) . . ?
C53 C52 C57 118.5(11) . . ?
C42 C43 N2 121.0(12) . . ?
C42 C43 C44 121.3(13) . . ?
C44 C43 N2 117.6(13) . . ?
C7 C6 N6 117.8(12) . . ?
C7 C6 C11 120.8(11) . . ?
C11 C6 N6 121.4(11) . . ?
N19 C187 C182 117.9(12) . . ?
C186 C187 N19 121.7(13) . . ?
C186 C187 C182 120.4(13) . . ?
C5 C4 C9 120.2(11) . . ?
C3 C4 C5 117.5(10) . . ?
C3 C4 C9 122.3(10) . . ?
C30 C31 C27 119.7(9) . . ?
C30 C31 C32 120.0(10) . . ?
C32 C31 C27 120.3(9) . . ?
C198 C197 C201 121.9(10) . . ?
C196 C197 C201 121.5(11) . . ?
C196 C197 C198 116.6(11) . . ?
N3 C50 C51 119.7(11) . . ?
N3 C50 C49 122.8(13) . . ?
C49 C50 C51 117.5(12) . . ?
C119 C114 N10 118.3(10) . . ?
C115 C114 C119 121.5(12) . . ?
C115 C114 N10 120.2(11) . . ?
C92 C97 C96 122.7(10) . . ?
N23 C154 C159 123.3(11) . . ?
N23 C154 C155 120.6(10) . . ?
C155 C154 C159 116.1(11) . . ?
C175 C174 C173 117.6(11) . . ?
C24 C25 C26 120.7(10) . . ?
C152 C153 C148 120.3(11) . . ?
C8 C9 C4 121.6(11) . . ?
C8 C9 C10 118.2(11) . . ?
C10 C9 C4 120.2(12) . . ?
C120 C125 C124 119.1(11) . . ?
N18 C182 C187 122.0(12) . . ?
N18 C182 C183 119.9(13) . . ?
C183 C182 C187 118.1(14) . . ?
C158 C159 C154 120.8(13) . . ?
C13 C14 C15 120.3(12) . . ?
C165 C160 N23 121.6(11) . . ?
C161 C160 N23 120.9(12) . . ?
C161 C160 C165 117.5(11) . . ?
N24 C166 C167 121.7(11) . . ?
C114 C115 C116 119.5(12) . . ?
C163 C162 C161 119.0(11) . . ?
C86 C91 C90 121.8(11) . . ?
C6 C7 C8 118.6(11) . . ?
C134 C133 C132 119.9(10) . . ?
N2 C51 C50 116.6(11) . . ?
C46 C51 N2 123.5(12) . . ?
C46 C51 C50 119.7(13) . . ?
C185 C186 C187 123.9(14) . . ?
C126 C131 C130 122.4(10) . . ?
C84 C83 C82 119.9(10) . . ?
C142 C143 C144 122.2(11) . . ?
C199 C198 C197 121.6(10) . . ?
N4 C68 C67 118.9(12) . . ?
C154 C155 N22 116.7(10) . . ?
C154 C155 C156 121.6(12) . . ?
C156 C155 N22 121.7(11) . . ?
C58 C63 C62 120.1(13) . . ?
C191 C192 C193 117.3(13) . . ?
C115 C116 C117 121.2(13) . . ?
C126 C127 C128 122.0(11) . . ?
C61 C60 C59 119.9(12) . . ?
C111 C110 C109 118.4(11) . . ?
C119 C118 C117 118.9(12) . . ?
C16 C17 C12 122.4(13) . . ?
N20 C204 C203 119.9(10) . . ?
C52 C53 N3 118.2(11) . . ?
C52 C53 C54 120.6(11) . . ?
C54 C53 N3 121.2(12) . . ?
C151 C150 C149 122.5(11) . . ?
C101 C100 C99 119.1(11) . . ?
N16 C102 C101 117.7(10) . . ?
C188 C189 C190 120.9(13) . . ?
C61 C62 C63 119.0(12) . . ?
C37 C36 C35 119.7(11) . . ?
C31 C32 C33 118.4(10) . . ?
C55 C54 C53 118.3(12) . . ?
C58 C59 C60 122.6(13) . . ?
C56 C57 C52 119.4(12) . . ?
C194 C195 C196 122.6(11) . . ?
N15 C87 C86 120.4(9) . . ?
N15 C87 C88 121.6(10) . . ?
C88 C87 C86 118.0(10) . . ?
C43 C44 C45 116.4(12) . . ?
C167 C168 C169 120.3(12) . . ?
C123 C124 C125 123.0(11) . . ?
C63 C58 N3 119.0(13) . . ?
C59 C58 N3 121.0(13) . . ?
C59 C58 C63 120.0(14) . . ?
C151 C152 C153 120.1(12) . . ?
C160 C161 C162 122.4(11) . . ?
C168 C167 C166 119.8(11) . . ?
C145 C144 C143 118.8(11) . . ?
C195 C196 C197 119.0(11) . . ?
C9 C10 C11 121.8(12) . . ?
C203 C202 C201 118.7(10) . . ?
C16 C15 C14 118.3(13) . . ?
C89 C90 C91 119.6(12) . . ?
C157 C158 C159 120.6(14) . . ?
C1 C2 C3 119.8(11) . . ?
C56 C55 C54 123.1(13) . . ?
C186 C185 C184 116.7(14) . . ?
C34 C33 C32 119.3(10) . . ?
C40 C45 C44 122.5(11) . . ?
C19 C20 C21 122.3(13) . . ?
C87 C88 C89 118.9(11) . . ?
C22 C21 C20 117.5(13) . . ?
C116 C117 C118 118.5(13) . . ?
C157 C156 C155 120.5(12) . . ?
C17 C16 C15 121.0(13) . . ?
C90 C89 C88 121.5(12) . . ?
C4 C3 C2 119.5(11) . . ?
C152 C151 C150 118.9(12) . . ?
C182 C183 C184 120.9(14) . . ?
C48 C49 C50 120.2(14) . . ?
C100 C101 C102 121.9(11) . . ?
C65 C66 C67 117.8(12) . . ?
C185 C184 C183 119.9(14) . . ?
C176 C177 C178 122.0(11) . . ?
C55 C56 C57 120.1(13) . . ?
C204 C203 C202 121.0(11) . . ?
C51 C46 C47 121.3(14) . . ?
C179 C178 C177 117.4(11) . . ?
C190 C191 C192 121.2(15) . . ?
C48 C47 C46 119.7(15) . . ?
C191 C190 C189 121.3(15) . . ?
C6 C11 C10 117.4(12) . . ?
C66 C67 C68 120.5(12) . . ?
C47 C48 C49 121.6(15) . . ?
C158 C157 C156 120.3(13) . . ?
F18 B6 F17 111.5(11) . . ?
F18 B6 F20 106.0(12) . . ?
F19 B6 F18 104.7(10) . . ?
F19 B6 F17 106.9(11) . . ?
F19 B6 F20 120.2(15) . . ?
F17 B6 F20 107.6(12) . . ?
F15 B4 F13 107.9(11) . . ?
F15 B4 F14 107.1(12) . . ?
F16 B4 F15 115.8(12) . . ?
F16 B4 F13 116.0(13) . . ?
F16 B4 F14 103.2(13) . . ?
F14 B4 F13 106.0(12) . . ?
F24 B5 F23 109.3(8) . . ?
F24 B5 F22 107.7(7) . . ?
F23 B5 F22 105.7(7) . . ?
F21 B5 F24 114.1(8) . . ?
F21 B5 F23 111.1(8) . . ?
F21 B5 F22 108.5(8) . . ?
F24A B5 F21A 135.1(14) . . ?
F24A B5 F22A 101.8(9) . . ?
F23A B5 F24A 114.7(10) . . ?
F23A B5 F21A 109.7(9) . . ?
F23A B5 F22A 68.9(16) . . ?
F21A B5 F22A 99.7(8) . . ?
F6 B2 F7 106.8(9) . . ?
F6 B2 F5 108.1(9) . . ?
F7 B2 F5 116.7(15) . . ?
F8 B2 F6 105.8(9) . . ?
F8 B2 F7 110.9(9) . . ?
F8 B2 F5 108.1(9) . . ?
F4 B1 F2 111.5(9) . . ?
F3 B1 F4 110.4(9) . . ?
F3 B1 F2 109.2(9) . . ?
F1 B1 F4 107.9(9) . . ?
F1 B1 F2 108.5(9) . . ?
F1 B1 F3 109.3(9) . . ?
F1AA B0AA F10 104.8(9) . . ?
F9 B0AA F1AA 104.4(9) . . ?
F9 B0AA F10 104.9(9) . . ?
F0AA B0AA F1AA 104.1(9) . . ?
F0AA B0AA F9 132(2) . . ?
F0AA B0AA F10 104.0(9) . . ?
F9A B0AB F0AB 109.3(8) . . ?
F10A B0AB F9A 109.4(8) . . ?
F10A B0AB F1AB 108.6(8) . . ?
F10A B0AB F0AB 110.0(8) . . ?
F1AB B0AB F9A 109.5(8) . . ?
F1AB B0AB F0AB 110.0(8) . . ?
B5 F23A F22A 59.4(10) . . ?
B5 F22A F23A 51.7(8) . . ?
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
Pd2 N17 2.029(7) . ?
Pd2 N16 1.988(7) . ?
Pd2 N21 2.042(8) . ?
Pd2 N12 2.032(7) . ?
Pd1 N9 2.031(7) . ?
Pd1 N1 2.003(8) . ?
Pd1 N13 2.029(7) . ?
Pd1 N5 2.017(8) . ?
Pd3 N24 2.020(8) . ?
Pd3 N8 2.022(7) . ?
Pd3 N4 2.035(8) . ?
Pd3 N20 2.027(8) . ?
N24 C170 1.335(11) . ?
N24 C166 1.333(12) . ?
N9 C103 1.338(10) . ?
N9 C107 1.336(11) . ?
N17 C171 1.324(10) . ?
N17 C175 1.324(11) . ?
N16 C98 1.355(11) . ?
N16 C102 1.324(11) . ?
N8 C30 1.351(11) . ?
N8 C34 1.338(11) . ?
N1 C39 1.331(11) . ?
N1 C35 1.332(11) . ?
N21 C137 1.356(10) . ?
N21 C141 1.352(11) . ?
N13 C73 1.342(12) . ?
N13 C69 1.329(10) . ?
N4 C64 1.326(11) . ?
N4 C68 1.353(13) . ?
N5 C5 1.352(11) . ?
N5 C1 1.348(11) . ?
N12 C132 1.312(11) . ?
N12 C136 1.361(10) . ?
N20 C200 1.349(11) . ?
N20 C204 1.343(12) . ?
N11 C121 1.415(12) . ?
N11 C119 1.375(12) . ?
N11 C126 1.428(12) . ?
N7 C23 1.376(12) . ?
N7 C24 1.450(12) . ?
N7 C13 1.405(12) . ?
C103 C104 1.373(12) . ?
C171 C172 1.420(12) . ?
C27 C28 1.400(12) . ?
C27 C26 1.396(12) . ?
C27 C31 1.506(13) . ?
C98 C99 1.424(12) . ?
C170 C169 1.406(13) . ?
N14 C80 1.397(11) . ?
N14 C77 1.424(11) . ?
N14 C86 1.400(12) . ?
C129 C135 1.470(12) . ?
C129 C130 1.343(12) . ?
C129 C128 1.435(13) . ?
C85 N15 1.395(11) . ?
C85 C80 1.402(12) . ?
C85 C84 1.356(12) . ?
N22 C145 1.446(12) . ?
N22 C148 1.394(12) . ?
N22 C155 1.393(13) . ?
C28 C29 1.368(12) . ?
C78 C79 1.408(12) . ?
C78 C77 1.365(13) . ?
C113 C108 1.383(12) . ?
C113 C112 1.391(13) . ?
C172 C176 1.470(13) . ?
C172 C173 1.372(13) . ?
C95 C94 1.385(13) . ?
C95 C99 1.467(12) . ?
C95 C96 1.368(12) . ?
C74 C79 1.387(12) . ?
C74 C75 1.383(13) . ?
C74 C70 1.454(12) . ?
C30 C31 1.352(12) . ?
F18 B6 1.364(9) . ?
C175 C174 1.372(13) . ?
C64 C65 1.370(13) . ?
C142 C147 1.384(13) . ?
C142 C138 1.465(13) . ?
C142 C143 1.356(13) . ?
C108 C104 1.462(13) . ?
C108 C109 1.341(13) . ?
N15 C92 1.422(12) . ?
N15 C87 1.379(12) . ?
N6 C18 1.397(13) . ?
N6 C12 1.399(13) . ?
N6 C6 1.466(13) . ?
N18 C193 1.430(14) . ?
N18 C179 1.432(13) . ?
N18 C182 1.340(13) . ?
C163 C169 1.469(13) . ?
C163 C164 1.362(13) . ?
C163 C162 1.395(13) . ?
N23 C149 1.372(12) . ?
N23 C154 1.381(12) . ?
N23 C160 1.426(12) . ?
C94 C93 1.381(13) . ?
C80 C81 1.410(12) . ?
C135 C136 1.401(12) . ?
C135 C134 1.404(12) . ?
C200 C201 1.355(12) . ?
C104 C105 1.402(13) . ?
C147 C146 1.390(13) . ?
C137 C138 1.378(12) . ?
C132 C133 1.376(14) . ?
C39 C38 1.425(13) . ?
C92 C93 1.399(13) . ?
C92 C97 1.356(13) . ?
C77 C76 1.376(13) . ?
N19 C188 1.357(13) . ?
N19 C194 1.419(13) . ?
N19 C187 1.406(14) . ?
C73 C72 1.367(13) . ?
F6 B2 1.359(9) . ?
C23 C18 1.415(13) . ?
C23 C22 1.390(13) . ?
C5 C4 1.402(13) . ?
C24 C29 1.339(12) . ?
C24 C25 1.348(13) . ?
C75 C76 1.382(13) . ?
C35 C36 1.420(14) . ?
C141 C140 1.331(13) . ?
C121 C120 1.448(13) . ?
C121 C122 1.377(13) . ?
N2 C52 1.381(13) . ?
N2 C43 1.430(13) . ?
N2 C51 1.386(14) . ?
C130 C131 1.390(13) . ?
C119 C114 1.397(14) . ?
C119 C118 1.384(14) . ?
C107 C106 1.362(13) . ?
C112 C111 1.359(13) . ?
C169 C168 1.380(13) . ?
C13 C12 1.426(13) . ?
C13 C14 1.395(13) . ?
N10 C111 1.440(12) . ?
N10 C120 1.404(12) . ?
N10 C114 1.420(13) . ?
C188 C193 1.418(14) . ?
C188 C189 1.337(15) . ?
C70 C69 1.373(12) . ?
C70 C71 1.396(13) . ?
C193 C192 1.414(15) . ?
C199 C194 1.339(13) . ?
C199 C198 1.401(13) . ?
F15 B4 1.352(9) . ?
N3 C50 1.374(13) . ?
N3 C53 1.408(13) . ?
N3 C58 1.417(14) . ?
C111 C110 1.372(13) . ?
C99 C100 1.393(13) . ?
C82 C81 1.388(13) . ?
C82 C83 1.377(14) . ?
C18 C19 1.362(14) . ?
C38 C40 1.466(14) . ?
C38 C37 1.366(14) . ?
C138 C139 1.375(13) . ?
C96 C97 1.403(13) . ?
C139 C140 1.407(14) . ?
C146 C145 1.383(14) . ?
C176 C181 1.388(13) . ?
C176 C177 1.366(14) . ?
C180 C181 1.365(13) . ?
C180 C179 1.361(14) . ?
C84 C83 1.375(13) . ?
C26 C25 1.368(12) . ?
C40 C41 1.370(14) . ?
C40 C45 1.395(15) . ?
C12 C17 1.356(14) . ?
C1 C2 1.372(14) . ?
C128 C127 1.399(13) . ?
C105 C106 1.383(14) . ?
C8 C9 1.333(14) . ?
C8 C7 1.389(14) . ?
F19 B6 1.361(9) . ?
C34 C33 1.354(13) . ?
C126 C131 1.357(13) . ?
C126 C127 1.388(14) . ?
F17 B6 1.369(9) . ?
C65 C61 1.501(15) . ?
C65 C66 1.380(14) . ?
C149 C148 1.382(13) . ?
C149 C150 1.398(13) . ?
C134 C133 1.326(13) . ?
C71 C72 1.397(13) . ?
C61 C60 1.367(14) . ?
C61 C62 1.408(14) . ?
C37 C36 1.344(15) . ?
C201 C197 1.465(14) . ?
C201 C202 1.403(13) . ?
C179 C178 1.392(15) . ?
C42 C41 1.415(15) . ?
C42 C43 1.353(15) . ?
C173 C174 1.412(14) . ?
C194 C195 1.350(14) . ?
C86 C91 1.365(13) . ?
C86 C87 1.415(13) . ?
C145 C144 1.382(14) . ?
C19 C20 1.390(16) . ?
C22 C21 1.390(15) . ?
C120 C125 1.392(13) . ?
C165 C164 1.384(13) . ?
C165 C160 1.378(14) . ?
C148 C153 1.417(14) . ?
C122 C123 1.364(13) . ?
C109 C110 1.402(14) . ?
C123 C124 1.370(14) . ?
C52 C53 1.396(14) . ?
C52 C57 1.407(14) . ?
C43 C44 1.358(14) . ?
C6 C7 1.367(14) . ?
C6 C11 1.368(15) . ?
C187 C182 1.424(15) . ?
C187 C186 1.371(15) . ?
C4 C9 1.453(14) . ?
C4 C3 1.380(14) . ?
C31 C32 1.376(13) . ?
C197 C198 1.423(14) . ?
C197 C196 1.404(14) . ?
C50 C51 1.433(15) . ?
C50 C49 1.424(15) . ?
C114 C115 1.356(14) . ?
C154 C159 1.419(15) . ?
C154 C155 1.387(14) . ?
C153 C152 1.414(15) . ?
C9 C10 1.348(14) . ?
C125 C124 1.402(14) . ?
C182 C183 1.344(16) . ?
C159 C158 1.413(16) . ?
C14 C15 1.410(15) . ?
C160 C161 1.365(14) . ?
C166 C167 1.378(15) . ?
C115 C116 1.388(16) . ?
C162 C161 1.400(14) . ?
C91 C90 1.379(14) . ?
C51 C46 1.382(15) . ?
C186 C185 1.357(17) . ?
C143 C144 1.407(14) . ?
C68 C67 1.399(16) . ?
C155 C156 1.390(14) . ?
C63 C62 1.436(16) . ?
C63 C58 1.338(15) . ?
C192 C191 1.396(16) . ?
C116 C117 1.403(17) . ?
C60 C59 1.390(14) . ?
C118 C117 1.430(15) . ?
C17 C16 1.341(16) . ?
C204 C203 1.366(14) . ?
C53 C54 1.401(15) . ?
C150 C151 1.382(15) . ?
C100 C101 1.387(14) . ?
C102 C101 1.447(15) . ?
C189 C190 1.381(17) . ?
F24 B5 1.342(7) . ?
C32 C33 1.385(14) . ?
C54 C55 1.375(16) . ?
C59 C58 1.335(15) . ?
C57 C56 1.406(16) . ?
C195 C196 1.393(15) . ?
C87 C88 1.410(14) . ?
C44 C45 1.452(15) . ?
C168 C167 1.366(15) . ?
C152 C151 1.375(15) . ?
C10 C11 1.429(15) . ?
C202 C203 1.389(14) . ?
C15 C16 1.399(16) . ?
C90 C89 1.340(15) . ?
F13 B4 1.379(9) . ?
C158 C157 1.327(17) . ?
C2 C3 1.397(14) . ?
C55 C56 1.325(16) . ?
C185 C184 1.414(18) . ?
C20 C21 1.398(17) . ?
C88 C89 1.417(15) . ?
C156 C157 1.378(16) . ?
F16 B4 1.349(9) . ?
C183 C184 1.455(19) . ?
C49 C48 1.405(18) . ?
C66 C67 1.394(15) . ?
C177 C178 1.414(15) . ?
F14 B4 1.378(9) . ?
C46 C47 1.411(18) . ?
C191 C190 1.337(17) . ?
C47 C48 1.342(18) . ?
B6 F20 1.386(9) . ?
F7 B2 1.360(9) . ?
F4 B1 1.348(9) . ?
F23 B5 1.367(7) . ?
F22 B5 1.388(7) . ?
B5 F21 1.333(7) . ?
B5 F24A 1.352(9) . ?
B5 F23A 1.331(9) . ?
B5 F21A 1.384(9) . ?
B5 F22A 1.458(9) . ?
F2 B1 1.355(9) . ?
F8 B2 1.354(9) . ?
F5 B2 1.367(9) . ?
F3 B1 1.346(9) . ?
B1 F1 1.332(9) . ?
B0AA F1AA 1.395(9) . ?
B0AA F9 1.394(8) . ?
B0AA F10 1.397(7) . ?
B0AA F0AA 1.382(8) . ?
B0AB F9A 1.353(8) . ?
B0AB F10A 1.346(8) . ?
B0AB F1AB 1.353(8) . ?
B0AB F0AB 1.363(8) . ?
F23A F22A 1.58(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
Pd2 N17 C171 C172 177.1(7) . . . . ?
Pd2 N17 C175 C174 -177.8(8) . . . . ?
Pd2 N16 C98 C99 172.0(7) . . . . ?
Pd2 N16 C102 C101 -174.9(9) . . . . ?
Pd2 N21 C137 C138 -175.2(7) . . . . ?
Pd2 N21 C141 C140 174.3(8) . . . . ?
Pd2 N12 C132 C133 177.6(9) . . . . ?
Pd2 N12 C136 C135 -176.4(7) . . . . ?
Pd1 N9 C103 C104 176.8(7) . . . . ?
Pd1 N9 C107 C106 -177.9(8) . . . . ?
Pd1 N1 C39 C38 -171.6(7) . . . . ?
Pd1 N1 C35 C36 172.0(8) . . . . ?
Pd1 N13 C73 C72 -172.0(7) . . . . ?
Pd1 N13 C69 C70 173.1(7) . . . . ?
Pd1 N5 C5 C4 -173.8(8) . . . . ?
Pd1 N5 C1 C2 169.8(9) . . . . ?
Pd3 N24 C170 C169 178.6(7) . . . . ?
Pd3 N24 C166 C167 -179.3(10) . . . . ?
Pd3 N8 C30 C31 -177.2(7) . . . . ?
Pd3 N8 C34 C33 178.1(9) . . . . ?
Pd3 N4 C64 C65 171.8(8) . . . . ?
Pd3 N4 C68 C67 -176.8(10) . . . . ?
Pd3 N20 C200 C201 -176.7(9) . . . . ?
Pd3 N20 C204 C203 -178.9(9) . . . . ?
N24 C170 C169 C163 -174.8(9) . . . . ?
N24 C170 C169 C168 0.8(16) . . . . ?
N24 C166 C167 C168 1(2) . . . . ?
N9 C103 C104 C108 -176.4(9) . . . . ?
N9 C103 C104 C105 2.2(15) . . . . ?
N9 C107 C106 C105 -0.2(18) . . . . ?
N17 C171 C172 C176 -178.9(9) . . . . ?
N17 C171 C172 C173 0.3(14) . . . . ?
N17 C175 C174 C173 0.9(16) . . . . ?
N16 C98 C99 C95 -175.8(9) . . . . ?
N16 C98 C99 C100 3.6(15) . . . . ?
N16 C102 C101 C100 2(2) . . . . ?
N8 C30 C31 C27 177.5(9) . . . . ?
N8 C30 C31 C32 0.3(16) . . . . ?
N8 C34 C33 C32 -2(2) . . . . ?
N1 C39 C38 C40 178.8(9) . . . . ?
N1 C39 C38 C37 0.3(15) . . . . ?
N1 C35 C36 C37 -2.0(19) . . . . ?
N21 C137 C138 C142 179.3(9) . . . . ?
N21 C137 C138 C139 0.0(15) . . . . ?
N21 C141 C140 C139 1.2(18) . . . . ?
N13 C73 C72 C71 -0.5(16) . . . . ?
N4 C64 C65 C61 -176.3(10) . . . . ?
N4 C64 C65 C66 4.4(17) . . . . ?
N4 C68 C67 C66 5(2) . . . . ?
N5 C5 C4 C9 -178.2(9) . . . . ?
N5 C5 C4 C3 4.6(16) . . . . ?
N5 C1 C2 C3 3(2) . . . . ?
N12 C132 C133 C134 -1.0(19) . . . . ?
N20 C200 C201 C197 178.9(10) . . . . ?
N20 C200 C201 C202 -4.7(17) . . . . ?
N20 C204 C203 C202 -4(2) . . . . ?
N11 C121 C120 N10 -0.5(14) . . . . ?
N11 C121 C120 C125 -179.5(9) . . . . ?
N11 C121 C122 C123 -179.9(10) . . . . ?
N11 C119 C114 N10 3.4(15) . . . . ?
N11 C119 C114 C115 -178.4(10) . . . . ?
N11 C119 C118 C117 -179.7(10) . . . . ?
N11 C126 C131 C130 172.9(10) . . . . ?
N11 C126 C127 C128 -175.2(10) . . . . ?
N7 C23 C18 N6 0.3(14) . . . . ?
N7 C23 C18 C19 -179.2(9) . . . . ?
N7 C23 C22 C21 178.7(10) . . . . ?
N7 C24 C29 C28 178.9(9) . . . . ?
N7 C24 C25 C26 -179.3(10) . . . . ?
N7 C13 C12 N6 2.1(13) . . . . ?
N7 C13 C12 C17 178.9(9) . . . . ?
N7 C13 C14 C15 -177.2(10) . . . . ?
C103 N9 C107 C106 1.8(15) . . . . ?
C103 C104 C105 C106 -0.4(16) . . . . ?
C171 N17 C175 C174 -0.9(15) . . . . ?
C171 C172 C176 C181 39.1(16) . . . . ?
C171 C172 C176 C177 -141.5(12) . . . . ?
C171 C172 C173 C174 -0.3(15) . . . . ?
C27 C28 C29 C24 -0.7(16) . . . . ?
C27 C26 C25 C24 1.6(17) . . . . ?
C27 C31 C32 C33 -179.2(11) . . . . ?
C98 N16 C102 C101 0.9(17) . . . . ?
C98 C99 C100 C101 -0.7(17) . . . . ?
C170 N24 C166 C167 -1.1(17) . . . . ?
C170 C169 C168 C167 -1.4(18) . . . . ?
N14 C80 C81 C82 -176.1(9) . . . . ?
N14 C77 C76 C75 174.6(10) . . . . ?
N14 C86 C91 C90 177.7(12) . . . . ?
N14 C86 C87 N15 0.7(15) . . . . ?
N14 C86 C87 C88 -178.1(10) . . . . ?
C129 C135 C136 N12 174.9(9) . . . . ?
C129 C135 C134 C133 -174.9(11) . . . . ?
C129 C130 C131 C126 1.0(17) . . . . ?
C129 C128 C127 C126 3.2(17) . . . . ?
C85 N15 C92 C93 74.6(13) . . . . ?
C85 N15 C92 C97 -103.5(11) . . . . ?
C85 N15 C87 C86 11.8(15) . . . . ?
C85 N15 C87 C88 -169.5(10) . . . . ?
C85 C80 C81 C82 1.3(14) . . . . ?
C85 C84 C83 C82 -0.6(16) . . . . ?
N22 C145 C144 C143 174.3(10) . . . . ?
N22 C148 C153 C152 178.8(11) . . . . ?
N22 C155 C156 C157 -177.7(12) . . . . ?
C28 C27 C26 C25 -2.7(15) . . . . ?
C28 C27 C31 C30 -41.9(14) . . . . ?
C28 C27 C31 C32 135.4(11) . . . . ?
C78 C77 C76 C75 -1.5(16) . . . . ?
C113 C108 C104 C103 33.4(15) . . . . ?
C113 C108 C104 C105 -145.1(11) . . . . ?
C113 C108 C109 C110 -1.0(18) . . . . ?
C113 C112 C111 N10 179.7(10) . . . . ?
C113 C112 C111 C110 3.6(17) . . . . ?
C172 C176 C181 C180 -177.2(11) . . . . ?
C172 C176 C177 C178 178.1(12) . . . . ?
C172 C173 C174 C175 -0.2(16) . . . . ?
C95 C94 C93 C92 -1.6(16) . . . . ?
C95 C99 C100 C101 178.7(11) . . . . ?
C95 C96 C97 C92 -2.5(16) . . . . ?
C74 C75 C76 C77 -1.3(17) . . . . ?
C74 C70 C69 N13 175.5(8) . . . . ?
C74 C70 C71 C72 -176.0(9) . . . . ?
C30 N8 C34 C33 0.3(17) . . . . ?
C30 C31 C32 C33 -2.0(17) . . . . ?
C175 N17 C171 C172 0.3(14) . . . . ?
C64 N4 C68 C67 -3.8(18) . . . . ?
C64 C65 C61 C60 140.5(12) . . . . ?
C64 C65 C61 C62 -36.3(17) . . . . ?
C64 C65 C66 C67 -3(2) . . . . ?
C142 C147 C146 C145 -0.1(16) . . . . ?
C142 C138 C139 C140 179.3(10) . . . . ?
C142 C143 C144 C145 1.1(18) . . . . ?
C108 C113 C112 C111 -1.4(17) . . . . ?
C108 C104 C105 C106 178.1(10) . . . . ?
C108 C109 C110 C111 3.1(19) . . . . ?
C79 C78 C77 N14 -173.6(8) . . . . ?
C79 C78 C77 C76 2.7(15) . . . . ?
C79 C74 C75 C76 3.0(16) . . . . ?
C79 C74 C70 C69 -150.7(9) . . . . ?
C79 C74 C70 C71 25.8(14) . . . . ?
N15 C85 C80 N14 -2.2(13) . . . . ?
N15 C85 C80 C81 -179.6(8) . . . . ?
N15 C85 C84 C83 179.1(9) . . . . ?
N15 C92 C93 C94 -174.9(9) . . . . ?
N15 C92 C97 C96 176.9(9) . . . . ?
N15 C87 C88 C89 -177.2(12) . . . . ?
N6 C18 C19 C20 179.6(11) . . . . ?
N6 C12 C17 C16 176.7(11) . . . . ?
N6 C6 C7 C8 180.0(10) . . . . ?
N6 C6 C11 C10 178.3(12) . . . . ?
N18 C193 C192 C191 -178.8(10) . . . . ?
N18 C179 C178 C177 -177.3(12) . . . . ?
N18 C182 C183 C184 174.9(11) . . . . ?
C163 C169 C168 C167 174.1(12) . . . . ?
C163 C162 C161 C160 -1.6(18) . . . . ?
N23 C149 C148 N22 -1.2(16) . . . . ?
N23 C149 C148 C153 177.3(10) . . . . ?
N23 C149 C150 C151 -177.3(12) . . . . ?
N23 C154 C159 C158 -179.3(12) . . . . ?
N23 C154 C155 N22 -2.1(17) . . . . ?
N23 C154 C155 C156 179.5(11) . . . . ?
N23 C160 C161 C162 -174.2(10) . . . . ?
C94 C95 C99 C98 20.7(14) . . . . ?
C94 C95 C99 C100 -158.7(11) . . . . ?
C94 C95 C96 C97 4.3(15) . . . . ?
C80 N14 C77 C78 93.2(11) . . . . ?
C80 N14 C77 C76 -83.0(12) . . . . ?
C80 N14 C86 C91 169.2(10) . . . . ?
C80 N14 C86 C87 -13.4(14) . . . . ?
C80 C85 N15 C92 -175.2(9) . . . . ?
C80 C85 N15 C87 -11.0(14) . . . . ?
C80 C85 C84 C83 1.7(15) . . . . ?
C135 C129 C130 C131 -173.3(10) . . . . ?
C135 C129 C128 C127 171.4(10) . . . . ?
C135 C134 C133 C132 -0.3(19) . . . . ?
C200 N20 C204 C203 0.0(17) . . . . ?
C200 C201 C197 C198 -31.3(18) . . . . ?
C200 C201 C197 C196 148.1(12) . . . . ?
C200 C201 C202 C203 0.8(18) . . . . ?
C104 C108 C109 C110 -179.3(11) . . . . ?
C104 C105 C106 C107 -0.5(18) . . . . ?
C147 C142 C138 C137 -131.6(11) . . . . ?
C147 C142 C138 C139 47.7(15) . . . . ?
C147 C142 C143 C144 2.3(17) . . . . ?
C147 C146 C145 N22 -174.7(9) . . . . ?
C147 C146 C145 C144 3.6(17) . . . . ?
C137 N21 C141 C140 -2.7(15) . . . . ?
C137 C138 C139 C140 -1.5(16) . . . . ?
C132 N12 C136 C135 0.6(14) . . . . ?
C39 N1 C35 C36 0.6(15) . . . . ?
C39 C38 C40 C41 -128.8(11) . . . . ?
C39 C38 C40 C45 50.1(15) . . . . ?
C39 C38 C37 C36 -1.8(18) . . . . ?
C136 N12 C132 C133 0.8(16) . . . . ?
C136 C135 C134 C133 1.6(16) . . . . ?
C92 N15 C87 C86 175.7(10) . . . . ?
C92 N15 C87 C88 -5.6(16) . . . . ?
C77 N14 C80 C85 179.9(9) . . . . ?
C77 N14 C80 C81 -2.7(14) . . . . ?
C77 N14 C86 C91 3.7(16) . . . . ?
C77 N14 C86 C87 -179.0(10) . . . . ?
C77 C78 C79 C74 -1.0(14) . . . . ?
N19 C188 C193 N18 0.0(15) . . . . ?
N19 C188 C193 C192 -177.6(10) . . . . ?
N19 C188 C189 C190 177.7(11) . . . . ?
N19 C194 C195 C196 176.3(13) . . . . ?
N19 C187 C182 N18 1.8(15) . . . . ?
N19 C187 C182 C183 178.8(10) . . . . ?
N19 C187 C186 C185 -178.1(11) . . . . ?
C73 N13 C69 C70 0.9(13) . . . . ?
C23 N7 C24 C29 -91.9(12) . . . . ?
C23 N7 C24 C25 87.5(13) . . . . ?
C23 N7 C13 C12 6.3(14) . . . . ?
C23 N7 C13 C14 -174.1(9) . . . . ?
C23 C18 C19 C20 -0.9(17) . . . . ?
C23 C22 C21 C20 2.0(18) . . . . ?
C5 N5 C1 C2 -3.3(16) . . . . ?
C5 C4 C9 C8 39.5(17) . . . . ?
C5 C4 C9 C10 -143.8(12) . . . . ?
C5 C4 C3 C2 -5.1(19) . . . . ?
C24 N7 C23 C18 171.8(9) . . . . ?
C24 N7 C23 C22 -9.6(14) . . . . ?
C24 N7 C13 C12 -173.0(9) . . . . ?
C24 N7 C13 C14 6.5(14) . . . . ?
C75 C74 C79 C78 -1.8(14) . . . . ?
C75 C74 C70 C69 25.8(14) . . . . ?
C75 C74 C70 C71 -157.7(10) . . . . ?
C35 N1 C39 C38 0.3(14) . . . . ?
C141 N21 C137 C138 2.1(14) . . . . ?
C121 N11 C119 C114 8.6(15) . . . . ?
C121 N11 C119 C118 -171.7(10) . . . . ?
C121 N11 C126 C131 -88.3(12) . . . . ?
C121 N11 C126 C127 87.1(13) . . . . ?
C121 C120 C125 C124 0.0(15) . . . . ?
C121 C122 C123 C124 -1.1(17) . . . . ?
N2 C52 C53 N3 -2.8(16) . . . . ?
N2 C52 C53 C54 177.6(10) . . . . ?
N2 C52 C57 C56 -179.4(11) . . . . ?
N2 C43 C44 C45 172.1(10) . . . . ?
N2 C51 C46 C47 -175.7(12) . . . . ?
C130 C129 C135 C136 -37.4(14) . . . . ?
C130 C129 C135 C134 138.9(11) . . . . ?
C130 C129 C128 C127 -4.8(15) . . . . ?
C119 N11 C121 C120 -10.0(14) . . . . ?
C119 N11 C121 C122 170.6(10) . . . . ?
C119 N11 C126 C131 91.4(13) . . . . ?
C119 N11 C126 C127 -93.2(12) . . . . ?
C119 C114 C115 C116 -2.4(18) . . . . ?
C119 C118 C117 C116 -1.3(18) . . . . ?
C107 N9 C103 C104 -2.9(14) . . . . ?
C112 C113 C108 C104 178.5(10) . . . . ?
C112 C113 C108 C109 0.1(16) . . . . ?
C112 C111 C110 C109 -4.4(18) . . . . ?
C169 C163 C164 C165 -174.1(10) . . . . ?
C169 C163 C162 C161 174.9(10) . . . . ?
C169 C168 C167 C166 1(2) . . . . ?
C13 N7 C23 C18 -7.5(14) . . . . ?
C13 N7 C23 C22 171.1(9) . . . . ?
C13 N7 C24 C29 87.4(12) . . . . ?
C13 N7 C24 C25 -93.1(12) . . . . ?
C13 C12 C17 C16 0.0(17) . . . . ?
C13 C14 C15 C16 -3.4(17) . . . . ?
C93 C92 C97 C96 -1.4(16) . . . . ?
N10 C111 C110 C109 179.5(10) . . . . ?
N10 C120 C125 C124 -178.9(10) . . . . ?
N10 C114 C115 C116 175.7(11) . . . . ?
C188 N19 C194 C199 -90.2(14) . . . . ?
C188 N19 C194 C195 91.5(15) . . . . ?
C188 N19 C187 C182 10.8(15) . . . . ?
C188 N19 C187 C186 -171.5(10) . . . . ?
C188 C193 C192 C191 -1.2(16) . . . . ?
C188 C189 C190 C191 1(2) . . . . ?
C29 C24 C25 C26 0.1(17) . . . . ?
C70 C74 C79 C78 174.7(9) . . . . ?
C70 C74 C75 C76 -173.6(10) . . . . ?
C70 C71 C72 C73 0.1(16) . . . . ?
C193 N18 C179 C180 95.5(14) . . . . ?
C193 N18 C179 C178 -84.9(15) . . . . ?
C193 N18 C182 C187 -13.1(15) . . . . ?
C193 N18 C182 C183 170.0(10) . . . . ?
C193 C188 C189 C190 -2.1(18) . . . . ?
C193 C192 C191 C190 0(2) . . . . ?
C199 C194 C195 C196 -2(2) . . . . ?
N3 C50 C51 N2 -3.8(16) . . . . ?
N3 C50 C51 C46 -178.8(11) . . . . ?
N3 C50 C49 C48 178.2(13) . . . . ?
N3 C53 C54 C55 -177.9(12) . . . . ?
C111 N10 C120 C121 -169.7(9) . . . . ?
C111 N10 C120 C125 9.2(15) . . . . ?
C111 N10 C114 C119 168.1(10) . . . . ?
C111 N10 C114 C115 -10.1(15) . . . . ?
C99 C95 C94 C93 174.5(10) . . . . ?
C99 C95 C96 C97 -172.6(9) . . . . ?
C99 C100 C101 C102 -2(2) . . . . ?
C18 N6 C12 C13 -9.4(14) . . . . ?
C18 N6 C12 C17 173.9(10) . . . . ?
C18 N6 C6 C7 91.2(13) . . . . ?
C18 N6 C6 C11 -89.4(15) . . . . ?
C18 C23 C22 C21 -2.7(16) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C38 C40 C41 C42 175.7(10) . . . . ?
C38 C40 C45 C44 -175.9(11) . . . . ?
C38 C37 C36 C35 3(2) . . . . ?
C138 C142 C147 C146 173.7(9) . . . . ?
C138 C142 C143 C144 -174.3(10) . . . . ?
C138 C139 C140 C141 0.9(18) . . . . ?
C96 C95 C94 C93 -2.3(16) . . . . ?
C96 C95 C99 C98 -162.5(9) . . . . ?
C96 C95 C99 C100 18.1(16) . . . . ?
C146 C145 C144 C143 -4.0(17) . . . . ?
C176 C172 C173 C174 178.9(10) . . . . ?
C176 C177 C178 C179 0(2) . . . . ?
C180 C179 C178 C177 2(2) . . . . ?
C84 C85 N15 C92 7.4(14) . . . . ?
C84 C85 N15 C87 171.6(10) . . . . ?
C84 C85 C80 N14 175.4(9) . . . . ?
C84 C85 C80 C81 -2.0(14) . . . . ?
C26 C27 C28 C29 2.3(15) . . . . ?
C26 C27 C31 C30 137.4(10) . . . . ?
C26 C27 C31 C32 -45.4(15) . . . . ?
C40 C38 C37 C36 179.8(12) . . . . ?
C12 N6 C18 C23 8.3(15) . . . . ?
C12 N6 C18 C19 -172.2(10) . . . . ?
C12 N6 C6 C7 -87.4(13) . . . . ?
C12 N6 C6 C11 91.9(14) . . . . ?
C12 C13 C14 C15 2.4(15) . . . . ?
C12 C17 C16 C15 -1(2) . . . . ?
C1 N5 C5 C4 -0.4(14) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C128 C129 C135 C136 146.5(10) . . . . ?
C128 C129 C135 C134 -37.1(15) . . . . ?
C128 C129 C130 C131 2.8(16) . . . . ?
C8 C9 C10 C11 -5(2) . . . . ?
C34 N8 C30 C31 0.6(14) . . . . ?
C126 N11 C121 C120 169.7(9) . . . . ?
C126 N11 C121 C122 -9.7(15) . . . . ?
C126 N11 C119 C114 -171.0(10) . . . . ?
C126 N11 C119 C118 8.6(15) . . . . ?
C65 C61 C60 C59 -174.3(11) . . . . ?
C65 C61 C62 C63 174.4(11) . . . . ?
C65 C66 C67 C68 -2(2) . . . . ?
C149 N23 C154 C159 154.7(11) . . . . ?
C149 N23 C154 C155 -25.6(16) . . . . ?
C149 N23 C160 C165 92.4(14) . . . . ?
C149 N23 C160 C161 -88.8(14) . . . . ?
C149 C148 C153 C152 0.3(18) . . . . ?
C149 C150 C151 C152 0(2) . . . . ?
C69 N13 C73 C72 0.0(14) . . . . ?
C69 C70 C71 C72 0.7(14) . . . . ?
C134 C135 C136 N12 -1.8(14) . . . . ?
C181 C176 C177 C178 -2(2) . . . . ?
C181 C180 C179 N18 178.1(11) . . . . ?
C181 C180 C179 C178 -1.5(19) . . . . ?
C71 C70 C69 N13 -1.2(13) . . . . ?
C61 C65 C66 C67 178.1(12) . . . . ?
C61 C60 C59 C58 -0.1(19) . . . . ?
C37 C38 C40 C41 49.5(17) . . . . ?
C37 C38 C40 C45 -131.6(13) . . . . ?
C201 C197 C198 C199 -179.7(11) . . . . ?
C201 C197 C196 C195 178.4(12) . . . . ?
C201 C202 C203 C204 3(2) . . . . ?
C179 N18 C193 C188 -172.4(10) . . . . ?
C179 N18 C193 C192 5.1(15) . . . . ?
C179 N18 C182 C187 171.6(10) . . . . ?
C179 N18 C182 C183 -5.4(16) . . . . ?
C179 C180 C181 C176 -1.4(19) . . . . ?
C42 C43 C44 C45 -4.0(18) . . . . ?
C173 C172 C176 C181 -140.1(12) . . . . ?
C173 C172 C176 C177 39.3(17) . . . . ?
C194 N19 C188 C193 168.6(10) . . . . ?
C194 N19 C188 C189 -11.2(16) . . . . ?
C194 N19 C187 C182 -169.2(9) . . . . ?
C194 N19 C187 C186 8.5(16) . . . . ?
C194 C199 C198 C197 -0.1(18) . . . . ?
C194 C195 C196 C197 3(2) . . . . ?
C81 C82 C83 C84 -0.1(16) . . . . ?
C86 N14 C80 C85 14.5(14) . . . . ?
C86 N14 C80 C81 -168.2(9) . . . . ?
C86 N14 C77 C78 -101.2(11) . . . . ?
C86 N14 C77 C76 82.6(12) . . . . ?
C86 C91 C90 C89 -1(2) . . . . ?
C86 C87 C88 C89 1.5(19) . . . . ?
C145 N22 C148 C149 177.5(10) . . . . ?
C145 N22 C148 C153 -0.9(16) . . . . ?
C145 N22 C155 C154 -175.9(10) . . . . ?
C145 N22 C155 C156 2.5(17) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C41 C40 C45 C44 3.0(18) . . . . ?
C41 C42 C43 N2 -172.0(10) . . . . ?
C41 C42 C43 C44 3.9(19) . . . . ?
C22 C23 C18 N6 -178.3(9) . . . . ?
C22 C23 C18 C19 2.2(15) . . . . ?
C120 C121 C122 C123 0.7(16) . . . . ?
C120 N10 C111 C112 108.4(12) . . . . ?
C120 N10 C111 C110 -75.5(14) . . . . ?
C120 N10 C114 C119 -14.1(14) . . . . ?
C120 N10 C114 C115 167.7(10) . . . . ?
C120 C125 C124 C123 -0.4(17) . . . . ?
C165 C160 C161 C162 4.6(18) . . . . ?
C148 N22 C145 C146 -96.7(13) . . . . ?
C148 N22 C145 C144 85.0(14) . . . . ?
C148 N22 C155 C154 28.0(15) . . . . ?
C148 N22 C155 C156 -153.6(11) . . . . ?
C148 C149 C150 C151 0.6(18) . . . . ?
C148 C153 C152 C151 0(2) . . . . ?
C122 C121 C120 N10 178.9(9) . . . . ?
C122 C121 C120 C125 -0.1(14) . . . . ?
C122 C123 C124 C125 1.0(17) . . . . ?
C164 C163 C169 C170 140.9(11) . . . . ?
C164 C163 C169 C168 -34.4(17) . . . . ?
C164 C163 C162 C161 -2.2(17) . . . . ?
C164 C165 C160 N23 174.9(10) . . . . ?
C164 C165 C160 C161 -4.0(17) . . . . ?
C109 C108 C104 C103 -148.4(11) . . . . ?
C109 C108 C104 C105 33.1(16) . . . . ?
C52 N2 C43 C42 -97.5(13) . . . . ?
C52 N2 C43 C44 86.3(13) . . . . ?
C52 N2 C51 C50 26.7(15) . . . . ?
C52 N2 C51 C46 -158.5(11) . . . . ?
C52 C53 C54 C55 1.7(18) . . . . ?
C52 C57 C56 C55 2(2) . . . . ?
C43 N2 C52 C53 -179.3(11) . . . . ?
C43 N2 C52 C57 0.8(16) . . . . ?
C43 N2 C51 C50 -177.5(10) . . . . ?
C43 N2 C51 C46 -2.7(17) . . . . ?
C43 C42 C41 C40 -0.1(18) . . . . ?
C43 C44 C45 C40 0.6(19) . . . . ?
C6 N6 C18 C23 -170.3(10) . . . . ?
C6 N6 C18 C19 9.2(16) . . . . ?
C6 N6 C12 C13 169.2(9) . . . . ?
C6 N6 C12 C17 -7.5(15) . . . . ?
C187 N19 C188 C193 -11.5(15) . . . . ?
C187 N19 C188 C189 168.7(10) . . . . ?
C187 N19 C194 C199 89.9(14) . . . . ?
C187 N19 C194 C195 -88.4(14) . . . . ?
C187 C182 C183 C184 -2.1(17) . . . . ?
C187 C186 C185 C184 1(2) . . . . ?
C4 C9 C10 C11 178.0(12) . . . . ?
C31 C27 C28 C29 -178.4(9) . . . . ?
C31 C27 C26 C25 178.0(10) . . . . ?
C31 C32 C33 C34 2.8(19) . . . . ?
C197 C201 C202 C203 177.2(12) . . . . ?
C50 N3 C53 C52 25.3(16) . . . . ?
C50 N3 C53 C54 -155.0(11) . . . . ?
C50 N3 C58 C63 72.4(16) . . . . ?
C50 N3 C58 C59 -106.0(14) . . . . ?
C50 C51 C46 C47 -1.1(19) . . . . ?
C50 C49 C48 C47 2(2) . . . . ?
C114 C119 C118 C117 -0.1(16) . . . . ?
C114 N10 C111 C112 -73.8(14) . . . . ?
C114 N10 C111 C110 102.3(12) . . . . ?
C114 N10 C120 C121 12.5(14) . . . . ?
C114 N10 C120 C125 -168.6(10) . . . . ?
C114 C115 C116 C117 1(2) . . . . ?
C97 C92 C93 C94 3.3(16) . . . . ?
C154 N23 C149 C148 27.0(15) . . . . ?
C154 N23 C149 C150 -155.1(11) . . . . ?
C154 N23 C160 C165 -109.4(13) . . . . ?
C154 N23 C160 C161 69.4(14) . . . . ?
C154 C159 C158 C157 -1(2) . . . . ?
C154 C155 C156 C157 1(2) . . . . ?
C25 C24 C29 C28 -0.5(16) . . . . ?
C153 C152 C151 C150 0(2) . . . . ?
C9 C8 C7 C6 -1.1(18) . . . . ?
C9 C4 C3 C2 177.7(12) . . . . ?
C9 C10 C11 C6 5(2) . . . . ?
C182 N18 C193 C188 12.3(14) . . . . ?
C182 N18 C193 C192 -170.2(10) . . . . ?
C182 N18 C179 C180 -89.2(14) . . . . ?
C182 N18 C179 C178 90.3(15) . . . . ?
C182 C187 C186 C185 -0.5(18) . . . . ?
C182 C183 C184 C185 3(2) . . . . ?
C159 C154 C155 N22 177.6(10) . . . . ?
C159 C154 C155 C156 -0.8(18) . . . . ?
C159 C158 C157 C156 1(3) . . . . ?
C14 C13 C12 N6 -177.5(9) . . . . ?
C14 C13 C12 C17 -0.6(14) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C160 N23 C149 C148 -174.4(11) . . . . ?
C160 N23 C149 C150 3.5(17) . . . . ?
C160 N23 C154 C159 -4.4(17) . . . . ?
C160 N23 C154 C155 175.3(11) . . . . ?
C160 C165 C164 C163 0.3(18) . . . . ?
C166 N24 C170 C169 0.4(15) . . . . ?
C115 C116 C117 C118 1(2) . . . . ?
C162 C163 C169 C170 -36.0(15) . . . . ?
C162 C163 C169 C168 148.6(12) . . . . ?
C162 C163 C164 C165 2.8(17) . . . . ?
C91 C86 C87 N15 178.1(10) . . . . ?
C91 C86 C87 C88 -0.6(17) . . . . ?
C91 C90 C89 C88 2(2) . . . . ?
C7 C8 C9 C4 -179.9(10) . . . . ?
C7 C8 C9 C10 3.4(19) . . . . ?
C7 C6 C11 C10 -2(2) . . . . ?
C51 N2 C52 C53 -23.6(15) . . . . ?
C51 N2 C52 C57 156.5(11) . . . . ?
C51 N2 C43 C42 106.5(13) . . . . ?
C51 N2 C43 C44 -69.6(14) . . . . ?
C51 C50 C49 C48 -1.4(19) . . . . ?
C51 C46 C47 C48 2(2) . . . . ?
C186 C187 C182 N18 -175.9(10) . . . . ?
C186 C187 C182 C183 1.1(16) . . . . ?
C186 C185 C184 C183 -2(2) . . . . ?
C131 C126 C127 C128 0.5(17) . . . . ?
C83 C82 C81 C80 -0.2(15) . . . . ?
C143 C142 C147 C146 -2.8(16) . . . . ?
C143 C142 C138 C137 44.9(14) . . . . ?
C143 C142 C138 C139 -135.8(12) . . . . ?
C198 C199 C194 N19 -177.7(11) . . . . ?
C198 C199 C194 C195 0.6(19) . . . . ?
C198 C197 C196 C195 -2.2(19) . . . . ?
C68 N4 C64 C65 -1.1(16) . . . . ?
C155 N22 C145 C146 107.9(12) . . . . ?
C155 N22 C145 C144 -70.4(14) . . . . ?
C155 N22 C148 C149 -26.7(15) . . . . ?
C155 N22 C148 C153 154.8(11) . . . . ?
C155 C154 C159 C158 1.0(19) . . . . ?
C155 C156 C157 C158 -1(2) . . . . ?
C192 C191 C190 C189 0(2) . . . . ?
C127 C126 C131 C130 -2.7(17) . . . . ?
C60 C61 C62 C63 -2.5(18) . . . . ?
C60 C59 C58 N3 175.7(11) . . . . ?
C60 C59 C58 C63 -3(2) . . . . ?
C118 C119 C114 N10 -176.2(10) . . . . ?
C118 C119 C114 C115 2.0(16) . . . . ?
C204 N20 C200 C201 4.4(16) . . . . ?
C53 N3 C50 C51 -21.9(17) . . . . ?
C53 N3 C50 C49 158.5(12) . . . . ?
C53 N3 C58 C63 -92.7(15) . . . . ?
C53 N3 C58 C59 88.9(15) . . . . ?
C53 C52 C57 C56 0.7(18) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C150 C149 C148 N22 -179.1(10) . . . . ?
C150 C149 C148 C153 -0.6(17) . . . . ?
C102 N16 C98 C99 -3.7(15) . . . . ?
C189 C188 C193 N18 179.7(10) . . . . ?
C189 C188 C193 C192 2.2(16) . . . . ?
C62 C61 C60 C59 2.6(18) . . . . ?
C62 C63 C58 N3 -175.7(11) . . . . ?
C62 C63 C58 C59 3(2) . . . . ?
C54 C55 C56 C57 -3(2) . . . . ?
C57 C52 C53 N3 177.1(10) . . . . ?
C57 C52 C53 C54 -2.5(17) . . . . ?
C87 N15 C92 C93 -90.1(12) . . . . ?
C87 N15 C92 C97 91.8(13) . . . . ?
C87 C86 C91 C90 0.4(19) . . . . ?
C87 C88 C89 C90 -2(2) . . . . ?
C58 N3 C50 C51 172.6(11) . . . . ?
C58 N3 C50 C49 -7.0(18) . . . . ?
C58 N3 C53 C52 -169.3(11) . . . . ?
C58 N3 C53 C54 10.4(18) . . . . ?
C58 C63 C62 C61 0(2) . . . . ?
C196 C197 C198 C199 0.9(18) . . . . ?
C202 C201 C197 C198 152.5(12) . . . . ?
C202 C201 C197 C196 -28.1(18) . . . . ?
C45 C40 C41 C42 -3.2(17) . . . . ?
C3 C4 C9 C8 -143.5(13) . . . . ?
C3 C4 C9 C10 33.2(18) . . . . ?
C49 C50 C51 N2 175.8(10) . . . . ?
C49 C50 C51 C46 0.8(17) . . . . ?
C66 C65 C61 C60 -40.2(17) . . . . ?
C66 C65 C61 C62 143.0(13) . . . . ?
C177 C176 C181 C180 3.3(18) . . . . ?
C46 C47 C48 C49 -2(3) . . . . ?
C11 C6 C7 C8 0.6(18) . . . . ?
F24A B5 F23A F22A -93.6(12) . . . . ?
F24A B5 F22A F23A 112.1(10) . . . . ?
F21A B5 F23A F22A 93.1(10) . . . . ?
F21A B5 F22A F23A -107.5(10) . . . . ?
