#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:51:10 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281353 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568211.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_1568211
loop_
_publ_author_name
'Rupf, Susanne Margot'
'Moshtaha, Amina Leoni'
'Malischewski, Moritz'
_publ_section_title
;
 A decacationic ferrocene-based metallostar.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1132
_journal_page_last               1137
_journal_paper_doi               10.1039/d2sc06151a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C85.333 H100 F8 Fe Hg10 N20 O5.333, 6.333(C2 F3 O2), 1[O2C2F3]'
_chemical_formula_sum            'C100 H100 F30 Fe Hg10 N20 O20'
_chemical_formula_weight         4533.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.0010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8907(4)
_cell_length_b                   40.5278(10)
_cell_length_c                   23.0130(5)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      2.30
_cell_volume                     14895.0(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            416111
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.182
_diffrn_reflns_theta_max         67.182
_diffrn_reflns_theta_min         2.305
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.591
_exptl_absorpt_correction_T_max  0.7412
_exptl_absorpt_correction_T_min  0.0370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1431 before and 0.0973 after correction.
The Ratio of minimum to maximum transmission is 0.0499.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       block
_exptl_crystal_F_000             8384
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.39
_refine_diff_density_max         3.378
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1710
_refine_ls_number_reflns         26601
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0667P)²+228.1016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24072
_reflns_number_total             26601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06151a2.cif
_cod_data_source_block           p21_n_final
_cod_depositor_comments
'Adding full bibliography for 1568209--1568211.cif.'
_cod_database_code               1568211
_shelx_shelxl_version_number     2018/3
_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   0.049
_shelx_estimated_absorpt_t_min   0.037
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C68 \\sim C29-C105
 with sigma of 0.02
 F18-C68 \\sim F18-C105
 with sigma of 0.02
 F19-C68 \\sim F19-C105
 with sigma of 0.02
 C68-F22 \\sim C105-F22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C93) = Uanis(C45) = Uanis(C94)
Uanis(C58) = Uanis(C74) = Uanis(C99) = Uanis(N20) = Uanis(C79) = Uanis(C101)
Uanis(C83) = Uanis(N21) = Uanis(C100) = Uanis(C111) = Uanis(C110) = Uanis(C109)
Uanis(C60) = Uanis(N16) = Uanis(C70)
Uanis(C85) = Uanis(N22) = Uanis(C86)
Uanis(C90) = Uanis(N23) = Uanis(C89)
Uanis(C72) = Uanis(N18) = Uanis(C73)
Uanis(O22) = Uanis(O16)
Uanis(O21) = Uanis(O14)
Uanis(C92) = Uanis(C91) = Uanis(C78) = Uanis(C75)
Uanis(C105) = Uanis(C68) = Uanis(C29)
Uanis(C63A) = Uanis(C63) = Uanis(C54) = Uanis(C40)
4. Others
 Fixed Sof: F4(0.5) F8(0.66667) F10(0.5) F11(0.5) F13(0.5) F15(0.5)
 F17(0.66667) F18(0.6) F19(0.6) F20(0.4) F22(0.6) F24(0.5) F26(0.66667)
 F27(0.33333) F28(0.33333) F29(0.33333) F30(0.5) F31(0.5) F32(0.5) F33(0.4)
 F34(0.4) F35(0.5) F38(0.5) O12(0.5) O13(0.66667) O14(0.66667) O16(0.33333)
 O18(0.33333) O20(0.5) O21(0.66667) O22(0.33333) N16(0.5) N18(0.6) N20(0.5)
 N21(0.5) N22(0.5) N23(0.4) C45(0.5) C58(0.5) H58(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) H60C(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C68(0.6) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) C72(0.6) H72A(0.6) H72B(0.6) H72C(0.6) C73(0.6)
 H73A(0.6) H73B(0.6) H73C(0.6) C74(0.5) C75(0.66667) C78(0.66667) C79(0.5)
 H79A(0.5) H79B(0.5) H79C(0.5) C83(0.5) H83A(0.5) H83B(0.5) H83C(0.5) C85(0.5)
 H85A(0.5) H85B(0.5) H85C(0.5) C86(0.5) H86A(0.5) H86B(0.5) H86C(0.5) C89(0.4)
 H89A(0.4) H89B(0.4) H89C(0.4) C90(0.4) H90A(0.4) H90B(0.4) H90C(0.4)
 C91(0.33333) C92(0.33333) C93(0.5) H98(0.5) H98A(0.5) C99(0.5) H99(0.5)
 C100(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C101(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5) C105(0.4) H108(0.5) H10G(0.5) C109(0.5) H109(0.5) C110(0.5)
 H110(0.5) C111(0.5) C63A(0.5) H63D(0.5) H63E(0.5) H63F(0.5) F4A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C13(H13), C14(H14), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C43(H43),
 C48(H48), C51(H51), C54(H54), C57(H57), C58(H58), C64(H64), C65(H65), C66(H66),
  C76(H76), C84(H84), C87(H87), C88(H88), C96(H96), C98(H98), C98(H98A),
 C99(H99), C106(H106), C107(H107), C108(H108), C108(H10G), C109(H109),
 C110(H110)
5.b Idealised Me refined with everything fixed:
 C100(H10A,H10B,H10C)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C85(H85A,
 H85B,H85C), C86(H86A,H86B,H86C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C97(H97A,H97B,H97C), C101(H10D,H10E,H10F), C63A(H63D,H63E,H63F), C69A(H69A,
 H69B,H69C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.56470(3) 0.74040(2) 0.40379(2) 0.03533(10) Uani 1 1 d . . . . .
Hg2 Hg 0.57949(3) 0.69072(2) 0.26926(2) 0.03894(10) Uani 1 1 d . . . . .
Hg3 Hg 0.57852(3) 0.67946(2) 0.53688(2) 0.03972(11) Uani 1 1 d . . . . .
Hg4 Hg 0.80926(3) 0.69204(2) 0.59742(2) 0.03848(10) Uani 1 1 d . . . . .
Hg5 Hg 0.80816(3) 0.74741(2) 0.46955(2) 0.03810(10) Uani 1 1 d . . . . .
Hg6 Hg 0.81148(3) 0.69428(2) 0.32867(2) 0.04069(11) Uani 1 1 d . . . . .
Hg7 Hg 0.81229(3) 0.59958(2) 0.53810(2) 0.04201(11) Uani 1 1 d . . . . .
Hg8 Hg 0.60926(3) 0.60167(2) 0.31276(2) 0.04277(11) Uani 1 1 d . . . . .
Hg9 Hg 0.59736(3) 0.59458(2) 0.48170(2) 0.04619(12) Uani 1 1 d . . . . .
Hg10 Hg 0.84471(3) 0.60712(2) 0.38239(2) 0.04505(11) Uani 1 1 d . . . . .
Fe01 Fe 0.70140(9) 0.66507(4) 0.43247(6) 0.0312(3) Uani 1 1 d . . . . .
F1 F 0.5536(5) 0.8009(2) 0.5862(4) 0.086(3) Uani 1 1 d . . . . .
F2 F 0.6765(6) 0.7930(2) 0.6434(4) 0.091(3) Uani 1 1 d . . . . .
F3 F 0.6538(7) 0.82188(19) 0.5630(5) 0.097(3) Uani 1 1 d . . . . .
F4 F 0.782(2) 0.6124(14) 0.1566(13) 0.15(2) Uani 0.5 1 d . . P A 2
F5 F 0.7028(8) 0.8295(2) 0.3356(6) 0.116(4) Uani 1 1 d . . . . .
F6 F 0.6356(9) 0.4894(3) 0.3497(6) 0.138(5) Uani 1 1 d . . . . .
F7 F 0.7056(8) 0.4816(2) 0.4409(6) 0.116(4) Uani 1 1 d . . . . .
F8 F 0.6964(10) 0.6371(3) 0.7442(5) 0.089(4) Uani 0.6667 1 d . . P . .
F9 F 0.6556(9) 0.8094(3) 0.2484(5) 0.141(5) Uani 1 1 d . . . . .
F10 F 0.293(3) 0.6082(12) 0.242(2) 0.135(18) Uani 0.5 1 d . . P B 2
F11 F 1.035(2) 0.5921(9) 0.6492(19) 0.130(15) Uani 0.5 1 d . . P C 2
F12 F 0.7680(10) 0.4900(3) 0.3801(8) 0.154(6) Uani 1 1 d . . . . .
F13 F 0.2833(19) 0.5956(7) 0.1767(14) 0.085(8) Uani 0.5 1 d . . P B 1
F14 F 0.7858(8) 0.8195(3) 0.2932(8) 0.159(6) Uani 1 1 d . . . . .
F15 F 0.685(3) 0.5911(7) 0.1408(12) 0.131(10) Uani 0.5 1 d . . P D 1
F16 F 0.2696(7) 0.6323(4) 0.4914(7) 0.144(5) Uani 1 1 d . . . . .
F17 F 0.5900(13) 0.6122(6) 0.6842(9) 0.141(7) Uani 0.6667 1 d . . P . .
F18 F 1.1196(10) 0.6622(7) 0.3270(8) 0.092(6) Uani 0.6 1 d . . P E 1
F19 F 1.142(2) 0.6799(8) 0.4161(16) 0.095(9) Uani 0.6 1 d . . P E 1
F20 F 1.139(2) 0.6386(7) 0.356(3) 0.163(19) Uani 0.4 1 d . . P F 2
F21 F 0.2680(6) 0.6477(3) 0.1885(7) 0.135(5) Uani 1 1 d . . . . .
F22 F 1.1094(14) 0.6295(4) 0.3965(12) 0.122(7) Uani 0.6 1 d . . P E 1
F23 F 0.3330(9) 0.5898(3) 0.4843(6) 0.134(5) Uani 1 1 d . . . . .
F24 F 0.2860(17) 0.6145(6) 0.2624(13) 0.062(5) Uani 0.5 1 d . . P B 1
F25 F 0.3051(7) 0.6238(2) 0.4109(4) 0.109(4) Uani 1 1 d . . . . .
F26 F 0.7044(13) 0.5877(4) 0.7209(8) 0.125(6) Uani 0.6667 1 d . . P . .
F27 F 0.6321(19) 0.6731(6) 0.9597(14) 0.093(9) Uani 0.3333 1 d . . P . .
F28 F 0.757(2) 0.6640(8) 0.9841(12) 0.101(10) Uani 0.3333 1 d . . P . .
F29 F 0.728(2) 0.7058(8) 0.9460(12) 0.108(11) Uani 0.3333 1 d . . P . .
F30 F 0.729(3) 0.6587(10) 0.1296(12) 0.141(13) Uani 0.5 1 d . . P A 2
F31 F 0.651(3) 0.6207(15) 0.1114(17) 0.13(2) Uani 0.5 1 d . . P A 2
F32 F 0.677(3) 0.6392(12) 0.1122(19) 0.118(18) Uani 0.5 1 d . . P D 1
F33 F 1.090(3) 0.6820(10) 0.293(2) 0.156(17) Uani 0.4 1 d . . P F 2
F34 F 1.143(5) 0.6883(18) 0.397(4) 0.18(4) Uani 0.4 1 d . . P F 2
F35 F 1.0822(18) 0.5940(7) 0.6579(11) 0.083(8) Uani 0.5 1 d . . P C 1
F36 F 1.0927(7) 0.6193(2) 0.7388(4) 0.098(3) Uani 1 1 d . . . . .
F37 F 1.1065(7) 0.6431(3) 0.6579(4) 0.099(3) Uani 1 1 d . . . . .
F38 F 0.290(3) 0.6023(14) 0.1524(17) 0.17(2) Uani 0.5 1 d . . P B 2
O1 O 0.5689(5) 0.74964(18) 0.5221(3) 0.0419(16) Uani 1 1 d . . . . .
O2 O 0.8005(6) 0.7634(2) 0.3525(4) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.4046(5) 0.66950(19) 0.4952(4) 0.0537(19) Uani 1 1 d . . . . .
O4 O 0.4319(5) 0.65344(19) 0.2162(4) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.4487(6) 0.6014(2) 0.2500(4) 0.058(2) Uani 1 1 d . . . . .
O6 O 0.6334(7) 0.6417(2) 0.2143(4) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.6601(5) 0.7592(2) 0.3243(4) 0.055(2) Uani 1 1 d . . . . .
O8 O 0.4750(5) 0.6231(2) 0.5277(4) 0.058(2) Uani 1 1 d . . . . .
O9 O 0.7092(5) 0.7571(2) 0.5488(4) 0.0539(19) Uani 1 1 d . . . . .
O10 O 0.7661(8) 0.5512(3) 0.4238(5) 0.086(3) Uani 1 1 d . . . . .
O11 O 0.9599(6) 0.6643(3) 0.6604(5) 0.084(3) Uani 1 1 d . . . . .
O12 O 0.9232(18) 0.6079(6) 0.6479(10) 0.081(9) Uani 0.5 1 d . . P G 1
O13 O 0.9522(11) 0.6435(4) 0.3359(9) 0.074(5) Uani 0.6667 1 d . . P H 1
O14 O 0.6798(13) 0.6128(5) 0.5988(8) 0.111(5) Uani 0.6667 1 d . . P . .
O15 O 0.6274(8) 0.5477(2) 0.3978(5) 0.079(3) Uani 1 1 d . . . . .
O16 O 0.640(2) 0.6375(9) 0.868(2) 0.109(10) Uani 0.3333 1 d . . P I .
O17 O 0.7687(9) 0.6313(3) 0.2623(4) 0.111(5) Uani 1 1 d . . . . .
O18 O 0.997(2) 0.6349(7) 0.3672(18) 0.070(9) Uani 0.3333 1 d . . P H 2
O19 O 0.9785(5) 0.6940(2) 0.3570(4) 0.059(2) Uani 1 1 d . . . . .
O20 O 0.898(3) 0.6235(9) 0.6636(14) 0.120(14) Uani 0.5 1 d . . P G 2
O21 O 0.7426(13) 0.6477(5) 0.6470(8) 0.111(5) Uani 0.6667 1 d . . P . .
O22 O 0.719(2) 0.6764(9) 0.853(2) 0.109(10) Uani 0.3333 1 d . . P I 2
N1 N 0.6182(6) 0.5626(2) 0.2544(4) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.8279(5) 0.7192(2) 0.6805(4) 0.0411(19) Uani 1 1 d . . . . .
N3 N 0.5541(5) 0.7161(2) 0.1845(4) 0.0416(19) Uani 1 1 d . . . . .
N4 N 0.5661(7) 0.6914(3) 0.6226(4) 0.054(2) Uani 1 1 d . . . . .
N5 N 0.8102(6) 0.7122(3) 0.2420(4) 0.052(2) Uani 1 1 d . . . . .
N6 N 0.8895(6) 0.5701(2) 0.3380(4) 0.048(2) Uani 1 1 d . . . . .
N7 N 0.8146(7) 0.5546(2) 0.5836(5) 0.055(2) Uani 1 1 d . . . . .
N8 N 0.8386(6) 0.7975(2) 0.4862(4) 0.052(2) Uani 1 1 d . . . . .
N9 N 0.5210(6) 0.7892(2) 0.3915(4) 0.043(2) Uani 1 1 d . . . . .
N10 N 0.5869(8) 0.5538(3) 0.5343(6) 0.071(3) Uani 1 1 d . . . . .
N11 N 0.5236(6) 0.7692(2) 0.0239(4) 0.047(2) Uani 1 1 d . . . . .
N12 N 0.4048(7) 0.8810(3) 0.3540(6) 0.067(3) Uani 1 1 d . . . . .
N13 N 0.8583(7) 0.7773(3) 0.8368(4) 0.061(3) Uani 1 1 d . . . . .
N14 N 0.8329(6) 0.7601(3) 0.0872(4) 0.057(3) Uani 1 1 d . . . . .
N15 N 0.9629(9) 0.4957(3) 0.2421(7) 0.088(4) Uani 1 1 d . . . . .
N16 N 0.5822(19) 0.4722(7) 0.6405(12) 0.055(4) Uani 0.5 1 d . . P J 1
N17 N 0.9530(12) 0.8884(3) 0.5391(6) 0.108(6) Uani 1 1 d . . . . .
N18 N 0.819(2) 0.4667(9) 0.6828(17) 0.067(5) Uani 0.6 1 d . . P K 1
N19 N 0.5282(9) 0.7247(4) 0.7816(5) 0.090(5) Uani 1 1 d . . . . .
N20 N 0.657(2) 0.4859(10) 0.149(2) 0.144(11) Uani 0.5 1 d . . P L 1
N21 N 0.624(2) 0.4725(9) 0.1689(15) 0.113(7) Uani 0.5 1 d . . P L 2
N22 N 0.588(4) 0.4765(16) 0.660(3) 0.17(2) Uani 0.5 1 d . . P J 2
N23 N 0.840(5) 0.4640(17) 0.672(4) 0.114(19) Uani 0.4 1 d . . P K 2
C1 C 0.7997(6) 0.6757(2) 0.5105(4) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.5965(6) 0.6726(2) 0.3560(4) 0.0327(19) Uani 1 1 d . . . . .
C3 C 0.6004(6) 0.6356(3) 0.4335(4) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.5931(6) 0.6686(3) 0.4542(4) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.7993(6) 0.6973(2) 0.4618(4) 0.0312(19) Uani 1 1 d . . . . .
C6 C 0.8137(6) 0.6443(2) 0.4307(4) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.5909(7) 0.6917(2) 0.4058(4) 0.035(2) Uani 1 1 d . . . . .
C8 C 0.8070(6) 0.6782(3) 0.4118(4) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.6040(6) 0.6384(2) 0.3716(4) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.8471(6) 0.7512(3) 0.6822(5) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.853080 0.760755 0.646180 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8078(6) 0.6423(3) 0.4914(4) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.5308(6) 0.7676(2) 0.1304(4) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.522203 0.790707 0.131211 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5191(7) 0.8072(3) 0.3410(5) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.544059 0.798021 0.313205 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4841(8) 0.8371(3) 0.3284(6) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.487962 0.848859 0.293664 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5181(7) 0.8048(3) 0.0240(5) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.471513 0.811486 0.037879 0.070 Uiso 1 1 calc R U . . .
H15B H 0.508695 0.813147 -0.017746 0.070 Uiso 1 1 calc R U . . .
H15C H 0.570519 0.813967 0.051736 0.070 Uiso 1 1 calc R U . . .
C16 C 0.8588(6) 0.7715(3) 0.7324(4) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.873664 0.793962 0.730683 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5320(6) 0.7519(2) 0.0758(4) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.5549(7) 0.7008(3) 0.1326(5) 0.047(3) Uani 1 1 d . . . . .
H18 H 0.562757 0.677563 0.133631 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8197(8) 0.7064(3) 0.7321(5) 0.054(3) Uani 1 1 d . . . . .
H19 H 0.807421 0.683554 0.732511 0.064 Uiso 1 1 calc R U . . .
C20 C 0.9025(8) 0.5385(3) 0.3600(6) 0.057(3) Uani 1 1 d . . . . .
H20 H 0.893284 0.533602 0.397645 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8029(8) 0.5529(3) 0.6392(5) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.791144 0.572753 0.656718 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6368(7) 0.7639(3) 0.5474(5) 0.044(2) Uani 1 1 d . . . . .
C23 C 0.5448(7) 0.7170(3) 0.0789(4) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.546341 0.705207 0.043596 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8281(8) 0.7243(3) 0.7836(5) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.820160 0.713943 0.818305 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6125(8) 0.7152(3) 0.6570(5) 0.053(3) Uani 1 1 d . . . . .
H25 H 0.653853 0.725488 0.643431 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7585(7) 0.7363(3) 0.2129(5) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.716323 0.743048 0.229417 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7618(7) 0.7519(3) 0.1609(5) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.721402 0.768216 0.141798 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8328(10) 0.5260(3) 0.5615(7) 0.073(4) Uani 1 1 d . . . . .
H28 H 0.842840 0.526043 0.523202 0.088 Uiso 1 1 calc R U . . .
C29 C 1.0047(9) 0.6663(3) 0.3555(5) 0.056(2) Uani 1 1 d D . . . .
C30 C 0.5422(6) 0.7489(3) 0.1819(4) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.541706 0.759888 0.218256 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4080(7) 0.6266(3) 0.2273(5) 0.047(3) Uani 1 1 d . . . . .
C32 C 0.8486(7) 0.7585(3) 0.7862(5) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.7259(9) 0.7738(3) 0.3305(5) 0.056(3) Uani 1 1 d . . . . .
C34 C 0.8768(9) 0.8140(3) 0.4510(6) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.879001 0.803733 0.414396 0.072 Uiso 1 1 calc R U . . .
C35 C 0.4421(8) 0.8330(3) 0.4183(5) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.416021 0.841500 0.445952 0.059 Uiso 1 1 calc R U . . .
C36 C 0.8699(8) 0.7027(4) 0.2175(5) 0.064(4) Uani 1 1 d . . . . .
H36 H 0.906798 0.685171 0.236052 0.077 Uiso 1 1 calc R U . . .
C37 C 0.9283(9) 0.5136(3) 0.3299(7) 0.068(4) Uani 1 1 d . . . . .
H37 H 0.937353 0.492091 0.347394 0.081 Uiso 1 1 calc R U . . .
C38 C 0.4112(7) 0.6392(3) 0.5008(5) 0.047(3) Uani 1 1 d . . . . .
C39 C 0.6306(9) 0.7954(3) 0.5851(6) 0.061(3) Uani 1 1 d . . . . .
C40 C 0.9050(9) 0.5762(3) 0.2851(6) 0.064(2) Uani 1 1 d . . . . .
H40 H 0.897833 0.598125 0.269686 0.077 Uiso 1 1 calc R U . . .
C41 C 0.9415(10) 0.5195(3) 0.2732(7) 0.068(4) Uani 1 1 d . . . . .
C42 C 0.5337(9) 0.7529(3) -0.0297(5) 0.061(3) Uani 1 1 d . . . . .
H42A H 0.519096 0.768389 -0.064333 0.091 Uiso 1 1 calc R U . . .
H42B H 0.496779 0.733656 -0.040434 0.091 Uiso 1 1 calc R U . . .
H42C H 0.591994 0.745866 -0.020395 0.091 Uiso 1 1 calc R U . . .
C43 C 0.4807(7) 0.8027(3) 0.4287(5) 0.049(3) Uani 1 1 d . . . . .
H43 H 0.479421 0.790432 0.463590 0.058 Uiso 1 1 calc R U . . .
C44 C 0.4416(8) 0.8515(3) 0.3654(6) 0.056(3) Uani 1 1 d . . . . .
C45 C 0.711(3) 0.6293(11) 0.1571(16) 0.076(4) Uani 0.5 1 d . . P A 2
C46 C 0.8244(6) 0.7438(3) 0.1360(5) 0.048(3) Uani 1 1 d . . . . .
C47 C 0.5389(8) 0.7127(4) 0.7292(6) 0.070(4) Uani 1 1 d . . . . .
C48 C 0.6034(9) 0.7253(4) 0.7103(5) 0.063(3) Uani 1 1 d . . . . .
H48 H 0.641173 0.741004 0.735142 0.076 Uiso 1 1 calc R U . . .
C49 C 0.8352(10) 0.7655(4) 0.8883(5) 0.068(4) Uani 1 1 d . . . . .
H49A H 0.774163 0.763635 0.876230 0.102 Uiso 1 1 calc R U . . .
H49B H 0.855322 0.780996 0.922622 0.102 Uiso 1 1 calc R U . . .
H49C H 0.860577 0.743776 0.900940 0.102 Uiso 1 1 calc R U . . .
C50 C 0.5821(10) 0.4994(4) 0.6083(9) 0.092(6) Uani 1 1 d . . . . .
C51 C 0.5611(11) 0.5562(4) 0.5819(8) 0.101(7) Uani 1 1 d . . . . .
H51 H 0.541299 0.577097 0.589725 0.121 Uiso 1 1 calc R U . . .
C52 C 0.3616(14) 0.8952(4) 0.3933(10) 0.119(8) Uani 1 1 d . . . . .
H52A H 0.318726 0.879808 0.396864 0.178 Uiso 1 1 calc R U . . .
H52B H 0.334995 0.916025 0.375448 0.178 Uiso 1 1 calc R U . . .
H52C H 0.401932 0.899459 0.434185 0.178 Uiso 1 1 calc R U . . .
C53 C 0.4063(12) 0.9002(4) 0.2990(9) 0.102(6) Uani 1 1 d . . . . .
H53A H 0.461185 0.910770 0.307503 0.153 Uiso 1 1 calc R U . . .
H53B H 0.362653 0.917211 0.289581 0.153 Uiso 1 1 calc R U . . .
H53C H 0.396184 0.885345 0.263753 0.153 Uiso 1 1 calc R U . . .
C54 C 0.9310(9) 0.5522(3) 0.2516(6) 0.064(2) Uani 1 1 d . . . . .
H54 H 0.941545 0.557909 0.214777 0.077 Uiso 1 1 calc R U . . .
C55 C 0.3129(9) 0.6212(3) 0.2073(8) 0.069(4) Uani 1 1 d . . . . .
C56 C 0.7175(10) 0.8079(4) 0.2997(7) 0.069(4) Uani 1 1 d . . . . .
C57 C 0.6054(9) 0.4957(4) 0.5571(8) 0.079(5) Uani 1 1 d . . . . .
H57 H 0.622846 0.474769 0.546935 0.095 Uiso 1 1 calc R U . . .
C58 C 0.568(4) 0.5199(19) 0.179(4) 0.144(11) Uani 0.5 1 d . . P L 1
H58 H 0.520300 0.508366 0.153039 0.173 Uiso 0.5 1 calc R U P L 1
C59 C 0.7758(8) 0.7867(4) 0.0573(6) 0.073(4) Uani 1 1 d . . . . .
H59A H 0.720413 0.777443 0.035587 0.109 Uiso 1 1 calc R U . . .
H59B H 0.797364 0.797901 0.027782 0.109 Uiso 1 1 calc R U . . .
H59C H 0.771431 0.802470 0.088272 0.109 Uiso 1 1 calc R U . . .
C60 C 0.6057(18) 0.4391(7) 0.6244(13) 0.055(4) Uani 0.5 1 d . . P J 1
H60A H 0.577503 0.434981 0.580529 0.083 Uiso 0.5 1 calc R U P J 1
H60B H 0.588671 0.422345 0.648624 0.083 Uiso 0.5 1 calc R U P J 1
H60C H 0.666472 0.438111 0.633308 0.083 Uiso 0.5 1 calc R U P J 1
C61 C 0.7022(13) 0.4988(4) 0.3916(9) 0.090(5) Uani 1 1 d . . . . .
C62 C 0.9003(9) 0.7516(4) 0.0630(6) 0.072(4) Uani 1 1 d . . . . .
H62A H 0.954491 0.754887 0.095052 0.108 Uiso 1 1 calc R U . . .
H62B H 0.896754 0.765690 0.027697 0.108 Uiso 1 1 calc R U . . .
H62C H 0.894791 0.728401 0.050066 0.108 Uiso 1 1 calc R U . . .
C63 C 0.982(2) 0.4976(7) 0.1923(13) 0.064(2) Uani 0.5 1 d . . P M 1
H63A H 0.933307 0.492153 0.156911 0.096 Uiso 0.5 1 calc R U P M 1
H63B H 1.027678 0.482053 0.194643 0.096 Uiso 0.5 1 calc R U P M 1
H63C H 1.000857 0.520099 0.187758 0.096 Uiso 0.5 1 calc R U P M 1
C64 C 0.8780(9) 0.7184(4) 0.1654(5) 0.068(4) Uani 1 1 d . . . . .
H64 H 0.921007 0.711599 0.149908 0.081 Uiso 1 1 calc R U . . .
C65 C 0.4923(10) 0.6889(6) 0.6942(7) 0.099(7) Uani 1 1 d . . . . .
H65 H 0.448016 0.679390 0.705625 0.119 Uiso 1 1 calc R U . . .
C66 C 0.5070(12) 0.6775(5) 0.6414(6) 0.099(7) Uani 1 1 d . . . . .
H66 H 0.474664 0.659804 0.618616 0.119 Uiso 1 1 calc R U . . .
C67 C 0.3302(11) 0.6203(4) 0.4720(8) 0.082(4) Uani 1 1 d . . . . .
C68 C 1.0956(12) 0.6600(6) 0.3782(10) 0.056(2) Uani 0.6 1 d D . P E 1
C70 C 0.5532(17) 0.4753(6) 0.6946(12) 0.055(4) Uani 0.5 1 d . . P J 1
H70A H 0.568856 0.497077 0.713486 0.083 Uiso 0.5 1 calc R U P J 1
H70B H 0.579357 0.458114 0.724625 0.083 Uiso 0.5 1 calc R U P J 1
H70C H 0.492167 0.472879 0.681462 0.083 Uiso 0.5 1 calc R U P J 1
C71 C 0.4564(12) 0.7147(9) 0.7986(9) 0.171(14) Uani 1 1 d . . . . .
H71A H 0.407564 0.712288 0.761453 0.256 Uiso 1 1 calc R U . . .
H71B H 0.444674 0.731525 0.825320 0.256 Uiso 1 1 calc R U . . .
H71C H 0.468221 0.693608 0.820464 0.256 Uiso 1 1 calc R U . . .
C72 C 0.8374(19) 0.4355(7) 0.6596(13) 0.067(5) Uani 0.6 1 d . . P K 1
H72A H 0.837004 0.417924 0.688737 0.100 Uiso 0.6 1 calc R U P K 1
H72B H 0.892794 0.436639 0.654630 0.100 Uiso 0.6 1 calc R U P K 1
H72C H 0.795051 0.430863 0.619814 0.100 Uiso 0.6 1 calc R U P K 1
C73 C 0.8034(19) 0.4671(7) 0.7427(14) 0.067(5) Uani 0.6 1 d . . P K 1
H73A H 0.746980 0.475566 0.736878 0.100 Uiso 0.6 1 calc R U P K 1
H73B H 0.844741 0.481404 0.771528 0.100 Uiso 0.6 1 calc R U P K 1
H73C H 0.808341 0.444667 0.759378 0.100 Uiso 0.6 1 calc R U P K 1
C74 C 0.641(4) 0.5104(19) 0.181(4) 0.144(11) Uani 0.5 1 d . . P L 1
C75 C 0.6732(14) 0.6174(5) 0.7015(10) 0.068(3) Uani 0.6667 1 d . . P . .
C76 C 0.5603(13) 0.5307(5) 0.6220(11) 0.121(9) Uani 1 1 d . . . . .
H76 H 0.545227 0.534635 0.657751 0.146 Uiso 1 1 calc R U . . .
C77 C 0.5854(15) 0.7490(6) 0.8205(8) 0.127(9) Uani 1 1 d . . . . .
H77A H 0.642142 0.739831 0.835268 0.191 Uiso 1 1 calc R U . . .
H77B H 0.567161 0.754409 0.855679 0.191 Uiso 1 1 calc R U . . .
H77C H 0.585170 0.769038 0.796611 0.191 Uiso 1 1 calc R U . . .
C78 C 0.7031(15) 0.6293(5) 0.6424(10) 0.068(3) Uani 0.6667 1 d . . P . .
C79 C 0.747(3) 0.4735(12) 0.164(3) 0.144(11) Uani 0.5 1 d . . P L 1
H79A H 0.753319 0.462078 0.128678 0.216 Uiso 0.5 1 calc R U P L 1
H79B H 0.759342 0.458119 0.199180 0.216 Uiso 0.5 1 calc R U P L 1
H79C H 0.785390 0.492221 0.175364 0.216 Uiso 0.5 1 calc R U P L 1
C80 C 0.9532(19) 0.9028(5) 0.5990(9) 0.149(12) Uani 1 1 d . . . . .
H80A H 0.978179 0.887024 0.632161 0.223 Uiso 1 1 calc R U . . .
H80B H 0.895535 0.907601 0.597135 0.223 Uiso 1 1 calc R U . . .
H80C H 0.985933 0.923253 0.606880 0.223 Uiso 1 1 calc R U . . .
C81 C 0.9946(17) 0.9054(5) 0.5026(8) 0.141(11) Uani 1 1 d . . . . .
H81A H 0.952969 0.913546 0.464904 0.212 Uiso 1 1 calc R U . . .
H81B H 1.032929 0.890182 0.492000 0.212 Uiso 1 1 calc R U . . .
H81C H 1.026393 0.924002 0.526044 0.212 Uiso 1 1 calc R U . . .
C82 C 0.9179(10) 0.8601(3) 0.5224(6) 0.069(4) Uani 1 1 d . . . . .
C83 C 0.697(3) 0.4567(11) 0.1706(17) 0.113(7) Uani 0.5 1 d . . P L 2
H83A H 0.736204 0.457252 0.212595 0.169 Uiso 0.5 1 calc R U P L 2
H83B H 0.721342 0.467712 0.142785 0.169 Uiso 0.5 1 calc R U P L 2
H83C H 0.683967 0.433672 0.157717 0.169 Uiso 0.5 1 calc R U P L 2
C84 C 0.6031(8) 0.5229(3) 0.5202(7) 0.066(4) Uani 1 1 d . . . . .
H84 H 0.613563 0.519522 0.482510 0.080 Uiso 1 1 calc R U . . .
C85 C 0.593(4) 0.4429(16) 0.641(3) 0.17(2) Uani 0.5 1 d . . P J 2
H85A H 0.537528 0.435839 0.613924 0.252 Uiso 0.5 1 calc R U P J 2
H85B H 0.611061 0.428588 0.676979 0.252 Uiso 0.5 1 calc R U P J 2
H85C H 0.633089 0.441407 0.618271 0.252 Uiso 0.5 1 calc R U P J 2
C86 C 0.595(3) 0.4890(14) 0.730(3) 0.17(2) Uani 0.5 1 d . . P J 2
H86A H 0.641066 0.504577 0.744711 0.252 Uiso 0.5 1 calc R U P J 2
H86B H 0.604009 0.469937 0.757140 0.252 Uiso 0.5 1 calc R U P J 2
H86C H 0.542073 0.499893 0.728011 0.252 Uiso 0.5 1 calc R U P J 2
C87 C 0.8069(10) 0.5242(3) 0.6715(7) 0.074(4) Uani 1 1 d . . . . .
H87 H 0.797665 0.524632 0.710039 0.088 Uiso 1 1 calc R U . . .
C88 C 0.8375(10) 0.4960(3) 0.5930(8) 0.081(5) Uani 1 1 d . . . . .
H88 H 0.849845 0.476211 0.575592 0.097 Uiso 1 1 calc R U . . .
C89 C 0.863(4) 0.4349(12) 0.636(3) 0.114(19) Uani 0.4 1 d . . P K 2
H89A H 0.913942 0.424263 0.662488 0.170 Uiso 0.4 1 calc R U P K 2
H89B H 0.871645 0.443378 0.599079 0.170 Uiso 0.4 1 calc R U P K 2
H89C H 0.816866 0.418812 0.624964 0.170 Uiso 0.4 1 calc R U P K 2
C90 C 0.833(4) 0.4611(12) 0.729(3) 0.114(19) Uani 0.4 1 d . . P K 2
H90A H 0.773877 0.462746 0.725824 0.170 Uiso 0.4 1 calc R U P K 2
H90B H 0.864769 0.478829 0.754961 0.170 Uiso 0.4 1 calc R U P K 2
H90C H 0.855220 0.439692 0.746239 0.170 Uiso 0.4 1 calc R U P K 2
C91 C 0.680(3) 0.6650(11) 0.878(2) 0.068(3) Uani 0.3333 1 d . . P . .
C92 C 0.696(3) 0.6773(10) 0.941(2) 0.068(3) Uani 0.3333 1 d . . P I .
C93 C 0.722(3) 0.6213(11) 0.1533(16) 0.076(4) Uani 0.5 1 d . . P D 1
C94 C 0.7046(10) 0.6334(4) 0.2176(5) 0.076(4) Uani 1 1 d . . . . .
C95 C 0.8243(10) 0.4951(4) 0.6485(8) 0.082(5) Uani 1 1 d . . . . .
C96 C 0.9122(9) 0.8446(3) 0.4659(5) 0.065(4) Uani 1 1 d . . . . .
H96 H 0.933352 0.855731 0.437674 0.078 Uiso 1 1 calc R U . . .
C97 C 0.8690(10) 0.8131(3) 0.8344(5) 0.068(4) Uani 1 1 d . . . . .
H97A H 0.916397 0.817854 0.819930 0.102 Uiso 1 1 calc R U . . .
H97B H 0.879941 0.822463 0.875483 0.102 Uiso 1 1 calc R U . . .
H97C H 0.817976 0.822878 0.806029 0.102 Uiso 1 1 calc R U . . .
C98 C 0.6892(11) 0.5483(6) 0.2596(10) 0.127(9) Uani 1 1 d . . . . .
H98 H 0.736205 0.554672 0.293530 0.152 Uiso 0.5 1 calc R U P N 1
H98A H 0.739892 0.559170 0.281897 0.152 Uiso 0.5 1 calc R U P O 2
C99 C 0.702(4) 0.5265(13) 0.223(3) 0.144(11) Uani 0.5 1 d . . P L 1
H99 H 0.757968 0.521592 0.226219 0.173 Uiso 0.5 1 calc R U P L 1
C100 C 0.534(3) 0.4583(11) 0.1311(17) 0.113(7) Uani 0.5 1 d . . P L 2
H10A H 0.525059 0.459870 0.086980 0.169 Uiso 0.5 1 calc . U P P 2
H10B H 0.490592 0.471106 0.140971 0.169 Uiso 0.5 1 calc . U P Q 2
H10C H 0.530094 0.435114 0.142248 0.169 Uiso 0.5 1 calc . U P R 2
C101 C 0.591(3) 0.4706(11) 0.100(2) 0.144(11) Uani 0.5 1 d . . P L 1
H10D H 0.563750 0.453481 0.117268 0.216 Uiso 0.5 1 calc R U P L 1
H10E H 0.613936 0.460733 0.070441 0.216 Uiso 0.5 1 calc R U P L 1
H10F H 0.548961 0.487355 0.079503 0.216 Uiso 0.5 1 calc R U P L 1
C102 C 0.6989(12) 0.5378(3) 0.4058(7) 0.069(4) Uani 1 1 d . . . . .
C103 C 0.9685(11) 0.6358(4) 0.6638(6) 0.077(5) Uani 1 1 d . . . . .
C104 C 1.0587(15) 0.6221(4) 0.6795(8) 0.092(6) Uani 1 1 d . . . . .
C105 C 1.0918(15) 0.6657(9) 0.3534(17) 0.056(2) Uani 0.4 1 d D . P F 2
C106 C 0.8395(8) 0.8125(3) 0.5385(5) 0.052(3) Uani 1 1 d . . . . .
H106 H 0.813037 0.801618 0.563671 0.063 Uiso 1 1 calc R U . . .
C107 C 0.8752(10) 0.8418(3) 0.5575(6) 0.069(4) Uani 1 1 d . . . . .
H107 H 0.872466 0.850830 0.594852 0.083 Uiso 1 1 calc R U . . .
C108 C 0.5539(9) 0.5476(4) 0.2155(6) 0.068(4) Uani 1 1 d . . . . .
H108 H 0.498637 0.554788 0.210796 0.082 Uiso 0.5 1 calc R U P L 1
H10G H 0.501116 0.557826 0.209088 0.082 Uiso 0.5 1 calc R U P L 2
C109 C 0.693(4) 0.5151(11) 0.231(2) 0.113(7) Uani 0.5 1 d . . P L 2
H109 H 0.743113 0.502234 0.243821 0.135 Uiso 0.5 1 calc R U P L 2
C110 C 0.553(4) 0.5207(17) 0.184(3) 0.113(7) Uani 0.5 1 d . . P L 2
H110 H 0.501343 0.511703 0.158192 0.135 Uiso 0.5 1 calc R U P L 2
C111 C 0.629(4) 0.5053(18) 0.190(3) 0.113(7) Uani 0.5 1 d . . P L 2
C63A C 0.960(2) 0.5066(7) 0.1665(13) 0.064(2) Uani 0.5 1 d . . P M 2
H63D H 0.905413 0.516726 0.144541 0.096 Uiso 0.5 1 calc R U P M 2
H63E H 0.967185 0.486796 0.144471 0.096 Uiso 0.5 1 calc R U P M 2
H63F H 1.004584 0.522380 0.168744 0.096 Uiso 0.5 1 calc R U P M 2
C69A C 0.9655(16) 0.4611(4) 0.2603(13) 0.141(10) Uani 1 1 d . . . . .
H69A H 1.017039 0.456889 0.294510 0.211 Uiso 1 1 calc R U . . .
H69B H 0.964204 0.446998 0.225421 0.211 Uiso 1 1 calc R U . . .
H69C H 0.916924 0.456162 0.273274 0.211 Uiso 1 1 calc R U . . .
F4A F 0.787(3) 0.6210(15) 0.157(2) 0.15(2) Uani 0.5 1 d . . P D 1
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
Hg Hg -4.2923 7.6849 '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'
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
C7 Hg1 N9 171.6(4) . . ?
C2 Hg2 N3 170.9(4) . . ?
C4 Hg3 N4 178.6(4) . . ?
N2 Hg4 O21 85.6(5) . . ?
C1 Hg4 O21 107.4(5) . . ?
C1 Hg4 N2 166.9(4) . . ?
C5 Hg5 N8 170.3(4) . . ?
C8 Hg6 N5 177.0(4) . . ?
O12 Hg7 Hg9 134.7(7) . . ?
N7 Hg7 Hg9 89.0(3) . . ?
N7 Hg7 O12 74.9(5) . . ?
C11 Hg7 Hg9 89.8(3) . . ?
C11 Hg7 O12 107.0(5) . . ?
C11 Hg7 N7 178.1(4) . . ?
N1 Hg8 O5 85.5(3) . . ?
C9 Hg8 O5 96.2(3) . . ?
C9 Hg8 N1 177.9(4) . . ?
N10 Hg9 Hg7 96.1(3) . . ?
C3 Hg9 Hg7 86.9(3) . . ?
C3 Hg9 N10 175.3(4) . . ?
C6 Hg10 N6 174.0(4) . . ?
C1 Fe01 C2 159.1(4) . . ?
C1 Fe01 C3 122.8(4) . . ?
C1 Fe01 C6 67.8(4) . . ?
C1 Fe01 C7 122.9(4) . . ?
C1 Fe01 C8 68.5(4) . . ?
C1 Fe01 C9 159.0(4) . . ?
C1 Fe01 C11 40.9(4) . . ?
C2 Fe01 C3 67.6(4) . . ?
C2 Fe01 C6 125.0(4) . . ?
C2 Fe01 C9 40.2(4) . . ?
C2 Fe01 C11 159.4(4) . . ?
C3 Fe01 C6 121.4(4) . . ?
C4 Fe01 C1 107.7(4) . . ?
C4 Fe01 C2 67.3(4) . . ?
C4 Fe01 C3 40.6(4) . . ?
C4 Fe01 C6 157.0(4) . . ?
C4 Fe01 C7 41.1(4) . . ?
C4 Fe01 C8 161.1(4) . . ?
C4 Fe01 C9 68.2(4) . . ?
C4 Fe01 C11 121.4(4) . . ?
C5 Fe01 C1 40.5(4) . . ?
C5 Fe01 C2 124.2(4) . . ?
C5 Fe01 C3 159.8(4) . . ?
C5 Fe01 C4 124.5(4) . . ?
C5 Fe01 C6 67.7(4) . . ?
C5 Fe01 C7 108.6(4) . . ?
C5 Fe01 C8 40.7(4) . . ?
C5 Fe01 C9 158.7(4) . . ?
C5 Fe01 C11 68.5(4) . . ?
C7 Fe01 C2 39.9(3) . . ?
C7 Fe01 C3 68.9(4) . . ?
C7 Fe01 C6 160.4(4) . . ?
C7 Fe01 C9 68.4(4) . . ?
C7 Fe01 C11 158.2(3) . . ?
C8 Fe01 C2 109.3(4) . . ?
C8 Fe01 C3 157.2(4) . . ?
C8 Fe01 C6 40.4(4) . . ?
C8 Fe01 C7 124.2(4) . . ?
C8 Fe01 C9 122.1(4) . . ?
C8 Fe01 C11 68.7(4) . . ?
C9 Fe01 C3 40.7(4) . . ?
C9 Fe01 C6 107.5(4) . . ?
C9 Fe01 C11 122.2(4) . . ?
C11 Fe01 C3 105.9(4) . . ?
C11 Fe01 C6 40.3(3) . . ?
C31 O5 Hg8 123.9(7) . . ?
C103 O12 Hg7 122.1(12) . . ?
C78 O21 Hg4 149(2) . . ?
C98 N1 Hg8 121.9(9) . . ?
C98 N1 C108 113.0(12) . . ?
C108 N1 Hg8 124.6(9) . . ?
C10 N2 Hg4 119.5(7) . . ?
C10 N2 C19 116.3(9) . . ?
C19 N2 Hg4 124.2(8) . . ?
C18 N3 Hg2 122.2(7) . . ?
C30 N3 Hg2 120.3(7) . . ?
C30 N3 C18 117.4(9) . . ?
C25 N4 Hg3 120.3(8) . . ?
C25 N4 C66 118.2(10) . . ?
C66 N4 Hg3 121.3(9) . . ?
C26 N5 Hg6 121.9(7) . . ?
C26 N5 C36 116.9(10) . . ?
C36 N5 Hg6 120.7(8) . . ?
C20 N6 Hg10 122.0(8) . . ?
C40 N6 Hg10 121.2(8) . . ?
C40 N6 C20 116.8(10) . . ?
C21 N7 Hg7 122.1(8) . . ?
C28 N7 Hg7 122.0(10) . . ?
C28 N7 C21 115.8(11) . . ?
C34 N8 Hg5 120.0(8) . . ?
C106 N8 Hg5 122.1(8) . . ?
C106 N8 C34 116.2(10) . . ?
C13 N9 Hg1 122.0(7) . . ?
C13 N9 C43 116.2(9) . . ?
C43 N9 Hg1 121.1(7) . . ?
C51 N10 Hg9 122.7(10) . . ?
C51 N10 C84 114.9(12) . . ?
C84 N10 Hg9 122.3(10) . . ?
C15 N11 C42 118.4(9) . . ?
C17 N11 C15 120.3(9) . . ?
C17 N11 C42 120.5(9) . . ?
C44 N12 C52 121.9(12) . . ?
C44 N12 C53 119.9(13) . . ?
C52 N12 C53 118.2(12) . . ?
C32 N13 C49 121.9(11) . . ?
C32 N13 C97 120.3(10) . . ?
C49 N13 C97 115.5(9) . . ?
C46 N14 C59 121.4(10) . . ?
C46 N14 C62 120.5(11) . . ?
C59 N14 C62 118.0(10) . . ?
C41 N15 C63A 115.0(14) . . ?
C41 N15 C69A 122.3(16) . . ?
C63 N15 C41 129.1(17) . . ?
C63 N15 C69A 108.7(17) . . ?
C69A N15 C63A 120.6(15) . . ?
C50 N16 C60 124(3) . . ?
C50 N16 C70 117(3) . . ?
C60 N16 C70 118.5(19) . . ?
C81 N17 C80 119.8(15) . . ?
C82 N17 C80 119.0(16) . . ?
C82 N17 C81 121.2(15) . . ?
C72 N18 C73 119(2) . . ?
C95 N18 C72 116(2) . . ?
C95 N18 C73 125(3) . . ?
C47 N19 C71 120.1(17) . . ?
C47 N19 C77 121.9(15) . . ?
C71 N19 C77 117.8(15) . . ?
C74 N20 C79 119(4) . . ?
C74 N20 C101 121(4) . . ?
C101 N20 C79 120(3) . . ?
C83 N21 C100 122(3) . . ?
C83 N21 C111 119(4) . . ?
C111 N21 C100 118(4) . . ?
C50 N22 C86 123(5) . . ?
C85 N22 C50 110(5) . . ?
C85 N22 C86 126(4) . . ?
C90 N23 C89 124(5) . . ?
C90 N23 C95 113(6) . . ?
C95 N23 C89 123(6) . . ?
Fe01 C1 Hg4 134.4(5) . . ?
C5 C1 Hg4 123.2(7) . . ?
C5 C1 Fe01 69.2(5) . . ?
C5 C1 C11 108.3(8) . . ?
C11 C1 Hg4 127.6(7) . . ?
C11 C1 Fe01 70.5(5) . . ?
Hg2 C2 Fe01 133.4(5) . . ?
C7 C2 Hg2 124.6(7) . . ?
C7 C2 Fe01 69.9(5) . . ?
C7 C2 C9 110.6(8) . . ?
C9 C2 Hg2 124.3(7) . . ?
C9 C2 Fe01 70.2(5) . . ?
Hg9 C3 Fe01 130.3(5) . . ?
C4 C3 Hg9 124.5(7) . . ?
C4 C3 Fe01 68.3(5) . . ?
C4 C3 C9 106.7(8) . . ?
C9 C3 Hg9 128.7(7) . . ?
C9 C3 Fe01 69.4(5) . . ?
Hg3 C4 Fe01 128.9(5) . . ?
C3 C4 Hg3 123.9(6) . . ?
C3 C4 Fe01 71.1(6) . . ?
C3 C4 C7 109.4(8) . . ?
C7 C4 Hg3 126.5(7) . . ?
C7 C4 Fe01 70.1(5) . . ?
Hg5 C5 Fe01 133.9(5) . . ?
C1 C5 Hg5 124.2(6) . . ?
C1 C5 Fe01 70.3(5) . . ?
C1 C5 C8 109.0(8) . . ?
C8 C5 Hg5 126.0(7) . . ?
C8 C5 Fe01 70.3(6) . . ?
Hg10 C6 Fe01 134.8(5) . . ?
C8 C6 Hg10 123.5(7) . . ?
C8 C6 Fe01 68.7(5) . . ?
C8 C6 C11 109.0(8) . . ?
C11 C6 Hg10 126.9(7) . . ?
C11 C6 Fe01 69.6(5) . . ?
Hg1 C7 Fe01 133.4(5) . . ?
C2 C7 Hg1 126.1(7) . . ?
C2 C7 Fe01 70.2(5) . . ?
C2 C7 C4 106.1(8) . . ?
C4 C7 Hg1 127.0(7) . . ?
C4 C7 Fe01 68.8(5) . . ?
Hg6 C8 Fe01 126.7(5) . . ?
C5 C8 Hg6 128.4(8) . . ?
C5 C8 Fe01 69.0(5) . . ?
C5 C8 C6 107.1(8) . . ?
C6 C8 Hg6 124.5(7) . . ?
C6 C8 Fe01 70.9(6) . . ?
Hg8 C9 Fe01 129.2(5) . . ?
C2 C9 Hg8 124.3(7) . . ?
C2 C9 Fe01 69.6(5) . . ?
C2 C9 C3 107.2(8) . . ?
C3 C9 Hg8 128.4(7) . . ?
C3 C9 Fe01 69.9(5) . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C16 124.9(10) . . ?
C16 C10 H10 117.6 . . ?
Hg7 C11 Fe01 126.9(5) . . ?
C1 C11 Hg7 129.2(7) . . ?
C1 C11 Fe01 68.6(5) . . ?
C6 C11 Hg7 124.2(7) . . ?
C6 C11 Fe01 70.1(5) . . ?
C6 C11 C1 106.6(8) . . ?
C17 C12 H12 120.5 . . ?
C30 C12 H12 120.5 . . ?
C30 C12 C17 119.0(9) . . ?
N9 C13 H13 118.1 . . ?
C14 C13 N9 123.8(11) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C44 121.3(11) . . ?
C44 C14 H14 119.3 . . ?
N11 C15 H15A 109.5 . . ?
N11 C15 H15B 109.5 . . ?
N11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 120.3 . . ?
C10 C16 C32 119.4(11) . . ?
C32 C16 H16 120.3 . . ?
N11 C17 C12 121.7(9) . . ?
N11 C17 C23 121.8(9) . . ?
C12 C17 C23 116.5(8) . . ?
N3 C18 H18 118.4 . . ?
N3 C18 C23 123.2(11) . . ?
C23 C18 H18 118.4 . . ?
N2 C19 H19 118.2 . . ?
N2 C19 C24 123.6(12) . . ?
C24 C19 H19 118.2 . . ?
N6 C20 H20 118.6 . . ?
N6 C20 C37 122.8(12) . . ?
C37 C20 H20 118.6 . . ?
N7 C21 H21 118.0 . . ?
N7 C21 C87 123.9(13) . . ?
C87 C21 H21 118.0 . . ?
O1 C22 C39 114.8(9) . . ?
O9 C22 O1 131.1(10) . . ?
O9 C22 C39 114.1(11) . . ?
C17 C23 H23 120.2 . . ?
C18 C23 C17 119.7(10) . . ?
C18 C23 H23 120.2 . . ?
C19 C24 H24 119.6 . . ?
C19 C24 C32 120.7(11) . . ?
C32 C24 H24 119.6 . . ?
N4 C25 H25 118.6 . . ?
N4 C25 C48 122.8(12) . . ?
C48 C25 H25 118.6 . . ?
N5 C26 H26 117.7 . . ?
N5 C26 C27 124.6(11) . . ?
C27 C26 H26 117.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C46 120.2(11) . . ?
C46 C27 H27 119.9 . . ?
N7 C28 H28 118.9 . . ?
N7 C28 C88 122.2(16) . . ?
C88 C28 H28 118.9 . . ?
O13 C29 C68 122.2(16) . . ?
O18 C29 C105 99(2) . . ?
O19 C29 O13 118.0(15) . . ?
O19 C29 O18 146(2) . . ?
O19 C29 C68 119.8(14) . . ?
O19 C29 C105 112.9(18) . . ?
N3 C30 C12 124.3(9) . . ?
N3 C30 H30 117.8 . . ?
C12 C30 H30 117.8 . . ?
O4 C31 O5 130.2(11) . . ?
O4 C31 C55 116.7(10) . . ?
O5 C31 C55 113.0(10) . . ?
N13 C32 C16 122.2(11) . . ?
N13 C32 C24 122.8(10) . . ?
C16 C32 C24 115.1(9) . . ?
O2 C33 C56 114.4(11) . . ?
O7 C33 O2 129.2(11) . . ?
O7 C33 C56 115.8(12) . . ?
N8 C34 H34 118.5 . . ?
N8 C34 C96 123.1(12) . . ?
C96 C34 H34 118.5 . . ?
C43 C35 H35 120.3 . . ?
C43 C35 C44 119.3(10) . . ?
C44 C35 H35 120.3 . . ?
N5 C36 H36 119.5 . . ?
N5 C36 C64 121.0(12) . . ?
C64 C36 H36 119.5 . . ?
C20 C37 H37 119.7 . . ?
C20 C37 C41 120.7(12) . . ?
C41 C37 H37 119.7 . . ?
O3 C38 O8 127.5(12) . . ?
O3 C38 C67 114.6(11) . . ?
O8 C38 C67 117.9(12) . . ?
F1 C39 C22 112.9(11) . . ?
F2 C39 F1 104.5(11) . . ?
F2 C39 C22 112.4(11) . . ?
F3 C39 F1 106.9(11) . . ?
F3 C39 F2 107.8(12) . . ?
F3 C39 C22 111.9(11) . . ?
N6 C40 H40 118.0 . . ?
N6 C40 C54 124.0(13) . . ?
C54 C40 H40 118.0 . . ?
N15 C41 C37 121.9(13) . . ?
N15 C41 C54 121.5(14) . . ?
C54 C41 C37 116.6(11) . . ?
N11 C42 H42A 109.5 . . ?
N11 C42 H42B 109.5 . . ?
N11 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 C35 123.4(10) . . ?
N9 C43 H43 118.3 . . ?
C35 C43 H43 118.3 . . ?
N12 C44 C14 123.3(12) . . ?
N12 C44 C35 120.8(12) . . ?
C14 C44 C35 115.9(10) . . ?
F4 C45 F30 96(4) . . ?
F4 C45 C94 114(3) . . ?
F30 C45 C94 115(3) . . ?
F31 C45 F4 109(4) . . ?
F31 C45 F30 95(4) . . ?
F31 C45 C94 123(4) . . ?
N14 C46 C27 121.8(11) . . ?
N14 C46 C64 122.6(10) . . ?
C64 C46 C27 115.6(10) . . ?
N19 C47 C48 119.1(15) . . ?
C65 C47 N19 124.6(14) . . ?
C65 C47 C48 116.3(11) . . ?
C25 C48 C47 120.3(13) . . ?
C25 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
N13 C49 H49A 109.5 . . ?
N13 C49 H49B 109.5 . . ?
N13 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N16 C50 C57 116(2) . . ?
N16 C50 C76 126(2) . . ?
C57 C50 N22 131(3) . . ?
C57 C50 C76 118.0(14) . . ?
C76 C50 N22 110(3) . . ?
N10 C51 H51 117.3 . . ?
N10 C51 C76 125.5(17) . . ?
C76 C51 H51 117.3 . . ?
N12 C52 H52A 109.5 . . ?
N12 C52 H52B 109.5 . . ?
N12 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N12 C53 H53A 109.5 . . ?
N12 C53 H53B 109.5 . . ?
N12 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C40 C54 C41 119.1(13) . . ?
C40 C54 H54 120.4 . . ?
C41 C54 H54 120.4 . . ?
F10 C55 F21 111(3) . . ?
F10 C55 F38 109(3) . . ?
F10 C55 C31 113(3) . . ?
F13 C55 F21 114.1(18) . . ?
F13 C55 F24 98.5(19) . . ?
F13 C55 C31 118.0(19) . . ?
F21 C55 F24 97.3(16) . . ?
F21 C55 F38 101(3) . . ?
F21 C55 C31 115.0(11) . . ?
F24 C55 C31 110.3(16) . . ?
F38 C55 C31 107(2) . . ?
F5 C56 F9 106.5(15) . . ?
F5 C56 F14 101.1(14) . . ?
F5 C56 C33 108.9(12) . . ?
F9 C56 C33 112.9(11) . . ?
F14 C56 F9 111.1(15) . . ?
F14 C56 C33 115.2(13) . . ?
C50 C57 H57 120.6 . . ?
C50 C57 C84 118.8(16) . . ?
C84 C57 H57 120.6 . . ?
C74 C58 H58 118.8 . . ?
C74 C58 C108 122(5) . . ?
C108 C58 H58 118.7 . . ?
N14 C59 H59A 109.5 . . ?
N14 C59 H59B 109.5 . . ?
N14 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N16 C60 H60A 109.5 . . ?
N16 C60 H60B 109.5 . . ?
N16 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F6 C61 F7 105.8(17) . . ?
F6 C61 C102 111.4(15) . . ?
F7 C61 C102 109.8(15) . . ?
F12 C61 F6 111.9(19) . . ?
F12 C61 F7 103.4(16) . . ?
F12 C61 C102 114.0(16) . . ?
N14 C62 H62A 109.5 . . ?
N14 C62 H62B 109.5 . . ?
N14 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N15 C63 H63A 109.5 . . ?
N15 C63 H63B 109.5 . . ?
N15 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C36 C64 H64 119.2 . . ?
C46 C64 C36 121.6(11) . . ?
C46 C64 H64 119.2 . . ?
C47 C65 H65 119.2 . . ?
C47 C65 C66 121.7(14) . . ?
C66 C65 H65 119.2 . . ?
N4 C66 C65 120.5(14) . . ?
N4 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
F16 C67 F25 107.5(15) . . ?
F16 C67 C38 110.6(14) . . ?
F23 C67 F16 104.8(15) . . ?
F23 C67 F25 108.4(15) . . ?
F23 C67 C38 115.5(14) . . ?
F25 C67 C38 109.8(12) . . ?
F18 C68 C29 104.6(16) . . ?
F19 C68 F18 105(3) . . ?
F19 C68 F22 112(3) . . ?
F19 C68 C29 119(2) . . ?
F22 C68 F18 105(2) . . ?
F22 C68 C29 109(2) . . ?
N16 C70 H70A 109.5 . . ?
N16 C70 H70B 109.5 . . ?
N16 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N19 C71 H71A 109.5 . . ?
N19 C71 H71B 109.5 . . ?
N19 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N18 C72 H72A 109.5 . . ?
N18 C72 H72B 109.5 . . ?
N18 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N18 C73 H73A 109.5 . . ?
N18 C73 H73B 109.5 . . ?
N18 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N20 C74 C99 122(6) . . ?
C58 C74 N20 125(6) . . ?
C58 C74 C99 113(5) . . ?
F8 C75 F17 112(2) . . ?
F8 C75 F26 109.3(19) . . ?
F8 C75 C78 111.3(19) . . ?
F17 C75 C78 111.6(17) . . ?
F26 C75 F17 103(2) . . ?
F26 C75 C78 110.0(18) . . ?
C50 C76 H76 121.0 . . ?
C51 C76 C50 118.0(17) . . ?
C51 C76 H76 121.0 . . ?
N19 C77 H77A 109.5 . . ?
N19 C77 H77B 109.5 . . ?
N19 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O14 C78 C75 116(2) . . ?
O21 C78 O14 124(3) . . ?
O21 C78 C75 120(2) . . ?
N20 C79 H79A 109.5 . . ?
N20 C79 H79B 109.5 . . ?
N20 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N17 C80 H80A 109.5 . . ?
N17 C80 H80B 109.5 . . ?
N17 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N17 C81 H81A 109.5 . . ?
N17 C81 H81B 109.5 . . ?
N17 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N17 C82 C96 123.5(14) . . ?
N17 C82 C107 123.5(14) . . ?
C96 C82 C107 112.9(12) . . ?
N21 C83 H83A 109.5 . . ?
N21 C83 H83B 109.5 . . ?
N21 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N10 C84 C57 124.2(16) . . ?
N10 C84 H84 117.9 . . ?
C57 C84 H84 117.9 . . ?
N22 C85 H85A 109.5 . . ?
N22 C85 H85B 109.5 . . ?
N22 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N22 C86 H86A 109.5 . . ?
N22 C86 H86B 109.5 . . ?
N22 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C21 C87 H87 119.9 . . ?
C95 C87 C21 120.2(15) . . ?
C95 C87 H87 119.9 . . ?
C28 C88 H88 119.8 . . ?
C95 C88 C28 120.4(14) . . ?
C95 C88 H88 119.8 . . ?
N23 C89 H89A 109.5 . . ?
N23 C89 H89B 109.5 . . ?
N23 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N23 C90 H90A 109.5 . . ?
N23 C90 H90B 109.5 . . ?
N23 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O16 C91 C92 114(5) . . ?
O22 C91 O16 128(5) . . ?
O22 C91 C92 115(5) . . ?
F27 C92 C91 112(4) . . ?
F28 C92 F27 103(4) . . ?
F28 C92 C91 118(4) . . ?
F29 C92 F27 118(4) . . ?
F29 C92 F28 96(4) . . ?
F29 C92 C91 110(4) . . ?
F15 C93 C94 104(3) . . ?
F32 C93 F15 104(5) . . ?
F32 C93 C94 105(3) . . ?
F4A C93 F15 113(4) . . ?
F4A C93 F32 115(6) . . ?
F4A C93 C94 114(4) . . ?
O6 C94 O17 130.3(11) . . ?
O6 C94 C45 111(2) . . ?
O6 C94 C93 118.5(19) . . ?
O17 C94 C45 119(2) . . ?
O17 C94 C93 111.2(19) . . ?
N23 C95 C88 109(4) . . ?
C87 C95 N18 115(2) . . ?
C87 C95 N23 133(4) . . ?
C87 C95 C88 117.5(13) . . ?
C88 C95 N18 127(2) . . ?
C34 C96 C82 121.5(12) . . ?
C34 C96 H96 119.3 . . ?
C82 C96 H96 119.3 . . ?
N13 C97 H97A 109.5 . . ?
N13 C97 H97B 109.5 . . ?
N13 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N1 C98 H98 116.9 . . ?
N1 C98 H98A 119.0 . . ?
N1 C98 C109 122(3) . . ?
C99 C98 N1 126(3) . . ?
C99 C98 H98 116.9 . . ?
C109 C98 H98A 119.0 . . ?
C74 C99 H99 118.0 . . ?
C98 C99 C74 124(5) . . ?
C98 C99 H99 118.0 . . ?
N21 C100 H10A 109.5 . . ?
N21 C100 H10B 109.5 . . ?
N21 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N20 C101 H10D 109.5 . . ?
N20 C101 H10E 109.5 . . ?
N20 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O10 C102 O15 132.6(15) . . ?
O10 C102 C61 114.8(16) . . ?
O15 C102 C61 112.6(15) . . ?
O11 C103 O12 140(2) . . ?
O11 C103 O20 107(3) . . ?
O11 C103 C104 117.5(14) . . ?
O12 C103 C104 101(2) . . ?
O20 C103 C104 134(2) . . ?
F11 C104 C103 96(2) . . ?
F35 C104 F37 96.3(18) . . ?
F35 C104 C103 127(2) . . ?
F36 C104 F11 114(2) . . ?
F36 C104 F35 103.2(17) . . ?
F36 C104 F37 108.8(17) . . ?
F36 C104 C103 109.9(14) . . ?
F37 C104 F11 118(2) . . ?
F37 C104 C103 110.2(13) . . ?
F20 C105 F33 103(4) . . ?
F20 C105 F34 106(4) . . ?
F20 C105 C29 126(3) . . ?
F34 C105 F33 101(4) . . ?
F34 C105 C29 110(4) . . ?
C29 C105 F33 107(2) . . ?
N8 C106 H106 117.7 . . ?
C107 C106 N8 124.5(12) . . ?
C107 C106 H106 117.7 . . ?
C82 C107 H107 119.2 . . ?
C106 C107 C82 121.6(12) . . ?
C106 C107 H107 119.2 . . ?
N1 C108 C58 120(3) . . ?
N1 C108 H108 120.1 . . ?
N1 C108 H10G 115.6 . . ?
C58 C108 H108 120.1 . . ?
C110 C108 N1 129(3) . . ?
C110 C108 H10G 115.6 . . ?
C98 C109 H109 121.3 . . ?
C111 C109 C98 117(5) . . ?
C111 C109 H109 121.3 . . ?
C108 C110 H110 121.2 . . ?
C108 C110 C111 118(5) . . ?
C111 C110 H110 121.1 . . ?
C109 C111 N21 120(6) . . ?
C109 C111 C110 119(5) . . ?
C110 C111 N21 116(5) . . ?
N15 C63A H63D 109.5 . . ?
N15 C63A H63E 109.5 . . ?
N15 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
N15 C69A H69A 109.5 . . ?
N15 C69A H69B 109.5 . . ?
N15 C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
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
Hg1 N9 2.098(9) . ?
Hg1 C7 2.019(9) . ?
Hg2 N3 2.122(8) . ?
Hg2 C2 2.056(9) . ?
Hg3 N4 2.108(8) . ?
Hg3 C4 2.045(9) . ?
Hg4 O21 2.578(16) . ?
Hg4 N2 2.138(8) . ?
Hg4 C1 2.062(8) . ?
Hg5 N8 2.100(10) . ?
Hg5 C5 2.041(9) . ?
Hg6 N5 2.117(9) . ?
Hg6 C8 2.045(9) . ?
Hg7 Hg9 3.4405(7) . ?
Hg7 O12 2.63(2) . ?
Hg7 N7 2.097(9) . ?
Hg7 C11 2.025(11) . ?
Hg8 O5 2.625(9) . ?
Hg8 N1 2.113(9) . ?
Hg8 C9 2.034(9) . ?
Hg9 N10 2.091(9) . ?
Hg9 C3 2.009(10) . ?
Hg10 N6 2.091(9) . ?
Hg10 C6 2.038(9) . ?
Fe01 C1 2.056(8) . ?
Fe01 C2 2.074(9) . ?
Fe01 C3 2.089(10) . ?
Fe01 C4 2.052(10) . ?
Fe01 C5 2.042(9) . ?
Fe01 C6 2.089(9) . ?
Fe01 C7 2.069(10) . ?
Fe01 C8 2.060(10) . ?
Fe01 C9 2.082(10) . ?
Fe01 C11 2.082(10) . ?
F1 C39 1.327(15) . ?
F2 C39 1.316(15) . ?
F3 C39 1.302(16) . ?
F4 C45 1.39(4) . ?
F5 C56 1.283(18) . ?
F6 C61 1.28(2) . ?
F7 C61 1.32(2) . ?
F8 C75 1.23(2) . ?
F9 C56 1.299(17) . ?
F10 C55 1.10(3) . ?
F11 C104 1.39(3) . ?
F12 C61 1.28(2) . ?
F13 C55 1.26(3) . ?
F14 C56 1.298(17) . ?
F15 C93 1.36(6) . ?
F16 C67 1.33(2) . ?
F17 C75 1.35(3) . ?
F18 C68 1.37(3) . ?
F19 C68 1.26(4) . ?
F20 C105 1.34(4) . ?
F21 C55 1.304(16) . ?
F22 C68 1.30(3) . ?
F23 C67 1.267(19) . ?
F24 C55 1.50(3) . ?
F25 C67 1.336(18) . ?
F26 C75 1.33(2) . ?
F27 C92 1.31(5) . ?
F28 C92 1.30(5) . ?
F29 C92 1.26(5) . ?
F30 C45 1.43(6) . ?
F31 C45 1.25(6) . ?
F32 C93 1.24(6) . ?
F33 C105 1.53(6) . ?
F34 C105 1.43(8) . ?
F35 C104 1.36(3) . ?
F36 C104 1.302(18) . ?
F37 C104 1.37(2) . ?
F38 C55 1.42(4) . ?
O1 C22 1.248(13) . ?
O2 C33 1.268(15) . ?
O3 C38 1.237(13) . ?
O4 C31 1.217(13) . ?
O5 C31 1.246(14) . ?
O6 C94 1.229(17) . ?
O7 C33 1.224(14) . ?
O8 C38 1.239(13) . ?
O9 C22 1.242(13) . ?
O10 C102 1.203(19) . ?
O11 C103 1.163(19) . ?
O12 C103 1.35(3) . ?
O13 C29 1.257(19) . ?
O14 C78 1.16(3) . ?
O15 C102 1.228(19) . ?
O16 C91 1.29(6) . ?
O17 C94 1.231(17) . ?
O18 C29 1.31(3) . ?
O19 C29 1.212(14) . ?
O20 C103 1.30(4) . ?
O21 C78 0.98(3) . ?
O22 C91 1.12(6) . ?
N1 C98 1.302(19) . ?
N1 C108 1.310(16) . ?
N2 C10 1.333(14) . ?
N2 C19 1.344(14) . ?
N3 C18 1.350(13) . ?
N3 C30 1.343(14) . ?
N4 C25 1.327(16) . ?
N4 C66 1.334(17) . ?
N5 C26 1.334(15) . ?
N5 C36 1.362(15) . ?
N6 C20 1.369(15) . ?
N6 C40 1.348(16) . ?
N7 C21 1.358(15) . ?
N7 C28 1.342(16) . ?
N8 C34 1.362(16) . ?
N8 C106 1.344(15) . ?
N9 C13 1.364(13) . ?
N9 C43 1.368(14) . ?
N10 C51 1.307(19) . ?
N10 C84 1.344(18) . ?
N11 C15 1.449(14) . ?
N11 C17 1.350(12) . ?
N11 C42 1.456(14) . ?
N12 C44 1.335(15) . ?
N12 C52 1.45(2) . ?
N12 C53 1.493(19) . ?
N13 C32 1.356(13) . ?
N13 C49 1.444(16) . ?
N13 C97 1.465(17) . ?
N14 C46 1.349(14) . ?
N14 C59 1.460(17) . ?
N14 C62 1.462(15) . ?
N15 C41 1.321(16) . ?
N15 C63 1.29(3) . ?
N15 C63A 1.78(3) . ?
N15 C69A 1.46(2) . ?
N16 C50 1.33(3) . ?
N16 C60 1.48(4) . ?
N16 C70 1.48(4) . ?
N17 C80 1.50(2) . ?
N17 C81 1.43(2) . ?
N17 C82 1.291(18) . ?
N18 C72 1.44(4) . ?
N18 C73 1.49(4) . ?
N18 C95 1.42(4) . ?
N19 C47 1.366(16) . ?
N19 C71 1.45(3) . ?
N19 C77 1.46(3) . ?
N20 C74 1.32(6) . ?
N20 C79 1.53(5) . ?
N20 C101 1.44(5) . ?
N21 C83 1.37(5) . ?
N21 C100 1.60(6) . ?
N21 C111 1.41(7) . ?
N22 C50 1.48(4) . ?
N22 C85 1.44(9) . ?
N22 C86 1.65(8) . ?
N23 C89 1.55(8) . ?
N23 C90 1.35(9) . ?
N23 C95 1.37(6) . ?
C1 C5 1.419(13) . ?
C1 C11 1.446(13) . ?
C2 C7 1.413(12) . ?
C2 C9 1.426(13) . ?
C3 C4 1.437(15) . ?
C3 C9 1.450(13) . ?
C4 C7 1.446(12) . ?
C5 C8 1.427(13) . ?
C6 C8 1.434(14) . ?
C6 C11 1.437(13) . ?
C10 H10 0.9500 . ?
C10 C16 1.377(14) . ?
C12 H12 0.9500 . ?
C12 C17 1.414(14) . ?
C12 C30 1.365(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.337(16) . ?
C14 H14 0.9500 . ?
C14 C44 1.407(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C32 1.405(15) . ?
C17 C23 1.428(14) . ?
C18 H18 0.9500 . ?
C18 C23 1.362(14) . ?
C19 H19 0.9500 . ?
C19 C24 1.358(15) . ?
C20 H20 0.9500 . ?
C20 C37 1.373(17) . ?
C21 H21 0.9500 . ?
C21 C87 1.367(16) . ?
C22 C39 1.565(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C32 1.426(17) . ?
C25 H25 0.9500 . ?
C25 C48 1.349(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(15) . ?
C27 H27 0.9500 . ?
C27 C46 1.397(15) . ?
C28 H28 0.9500 . ?
C28 C88 1.40(2) . ?
C29 C68 1.47(2) . ?
C29 C105 1.49(3) . ?
C30 H30 0.9500 . ?
C31 C55 1.534(18) . ?
C33 C56 1.539(17) . ?
C34 H34 0.9500 . ?
C34 C96 1.373(17) . ?
C35 H35 0.9500 . ?
C35 C43 1.375(15) . ?
C35 C44 1.427(16) . ?
C36 H36 0.9500 . ?
C36 C64 1.402(17) . ?
C37 H37 0.9500 . ?
C37 C41 1.41(2) . ?
C38 C67 1.52(2) . ?
C40 H40 0.9500 . ?
C40 C54 1.397(16) . ?
C41 C54 1.405(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C45 C94 1.44(3) . ?
C46 C64 1.391(17) . ?
C47 C48 1.40(2) . ?
C47 C65 1.34(2) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C57 1.37(2) . ?
C50 C76 1.39(3) . ?
C51 H51 0.9500 . ?
C51 C76 1.386(19) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C57 H57 0.9500 . ?
C57 C84 1.385(18) . ?
C58 H58 0.9500 . ?
C58 C74 1.28(8) . ?
C58 C108 1.47(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C102 1.62(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.395(19) . ?
C66 H66 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C99 1.33(8) . ?
C75 C78 1.67(3) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C96 1.418(19) . ?
C82 C107 1.45(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 0.9500 . ?
C87 C95 1.36(2) . ?
C88 H88 0.9500 . ?
C88 C95 1.37(2) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.46(6) . ?
C93 C94 1.67(3) . ?
C93 F4A 1.08(6) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98 0.9500 . ?
C98 H98A 0.9500 . ?
C98 C99 1.28(5) . ?
C98 C109 1.51(4) . ?
C99 H99 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C103 C104 1.55(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.337(19) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 H10G 0.9500 . ?
C108 C110 1.30(5) . ?
C109 H109 0.9500 . ?
C109 C111 1.24(8) . ?
C110 H110 0.9500 . ?
C110 C111 1.40(8) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 N9 C13 C14 173.0(9) . . . . ?
Hg1 N9 C43 C35 -171.9(9) . . . . ?
Hg2 N3 C18 C23 -175.1(9) . . . . ?
Hg2 N3 C30 C12 175.7(8) . . . . ?
Hg2 C2 C7 Hg1 0.3(13) . . . . ?
Hg2 C2 C7 Fe01 -129.6(7) . . . . ?
Hg2 C2 C7 C4 170.7(7) . . . . ?
Hg2 C2 C9 Hg8 5.5(12) . . . . ?
Hg2 C2 C9 Fe01 129.7(7) . . . . ?
Hg2 C2 C9 C3 -170.2(7) . . . . ?
Hg3 N4 C25 C48 175.7(10) . . . . ?
Hg3 N4 C66 C65 -171.4(15) . . . . ?
Hg3 C4 C7 Hg1 -4.8(14) . . . . ?
Hg3 C4 C7 Fe01 124.3(8) . . . . ?
Hg3 C4 C7 C2 -175.0(7) . . . . ?
Hg4 O21 C78 O14 24(6) . . . . ?
Hg4 O21 C78 C75 -162(3) . . . . ?
Hg4 N2 C10 C16 178.5(8) . . . . ?
Hg4 N2 C19 C24 -176.9(9) . . . . ?
Hg4 C1 C5 Hg5 0.0(11) . . . . ?
Hg4 C1 C5 Fe01 -130.3(7) . . . . ?
Hg4 C1 C5 C8 169.8(7) . . . . ?
Hg4 C1 C11 Hg7 10.8(13) . . . . ?
Hg4 C1 C11 Fe01 131.7(8) . . . . ?
Hg4 C1 C11 C6 -168.2(7) . . . . ?
Hg5 N8 C34 C96 -167.6(11) . . . . ?
Hg5 N8 C106 C107 164.8(11) . . . . ?
Hg5 C5 C8 Hg6 -9.8(13) . . . . ?
Hg5 C5 C8 Fe01 -130.6(7) . . . . ?
Hg5 C5 C8 C6 168.5(7) . . . . ?
Hg6 N5 C26 C27 171.1(10) . . . . ?
Hg6 N5 C36 C64 -169.4(11) . . . . ?
Hg7 O12 C103 O11 46(4) . . . . ?
Hg7 O12 C103 C104 -120.0(19) . . . . ?
Hg7 N7 C21 C87 -177.5(11) . . . . ?
Hg7 N7 C28 C88 177.5(11) . . . . ?
Hg8 O5 C31 O4 18.4(17) . . . . ?
Hg8 O5 C31 C55 -165.7(9) . . . . ?
Hg8 N1 C98 C99 -174(4) . . . . ?
Hg8 N1 C98 C109 163(3) . . . . ?
Hg8 N1 C108 C58 -177(5) . . . . ?
Hg8 N1 C108 C110 -169(4) . . . . ?
Hg9 N10 C51 C76 -173.6(18) . . . . ?
Hg9 N10 C84 C57 173.0(11) . . . . ?
Hg9 C3 C4 Hg3 0.1(13) . . . . ?
Hg9 C3 C4 Fe01 124.9(8) . . . . ?
Hg9 C3 C4 C7 -175.3(7) . . . . ?
Hg9 C3 C9 Hg8 -1.1(14) . . . . ?
Hg9 C3 C9 Fe01 -125.8(8) . . . . ?
Hg9 C3 C9 C2 174.3(7) . . . . ?
Hg10 N6 C20 C37 177.0(10) . . . . ?
Hg10 N6 C40 C54 -176.7(11) . . . . ?
Hg10 C6 C8 Hg6 8.6(12) . . . . ?
Hg10 C6 C8 Fe01 130.5(7) . . . . ?
Hg10 C6 C8 C5 -169.8(7) . . . . ?
Hg10 C6 C11 Hg7 -9.6(13) . . . . ?
Hg10 C6 C11 Fe01 -131.4(8) . . . . ?
Hg10 C6 C11 C1 169.5(7) . . . . ?
Fe01 C1 C5 Hg5 130.3(7) . . . . ?
Fe01 C1 C5 C8 -59.9(7) . . . . ?
Fe01 C1 C11 Hg7 -120.8(8) . . . . ?
Fe01 C1 C11 C6 60.1(7) . . . . ?
Fe01 C2 C7 Hg1 129.9(8) . . . . ?
Fe01 C2 C7 C4 -59.8(7) . . . . ?
Fe01 C2 C9 Hg8 -124.2(8) . . . . ?
Fe01 C2 C9 C3 60.1(7) . . . . ?
Fe01 C3 C4 Hg3 -124.7(7) . . . . ?
Fe01 C3 C4 C7 59.9(7) . . . . ?
Fe01 C3 C9 Hg8 124.7(8) . . . . ?
Fe01 C3 C9 C2 -59.9(7) . . . . ?
Fe01 C4 C7 Hg1 -129.1(8) . . . . ?
Fe01 C4 C7 C2 60.7(7) . . . . ?
Fe01 C5 C8 Hg6 120.8(8) . . . . ?
Fe01 C5 C8 C6 -60.9(7) . . . . ?
Fe01 C6 C8 Hg6 -121.9(7) . . . . ?
Fe01 C6 C8 C5 59.7(6) . . . . ?
Fe01 C6 C11 Hg7 121.7(7) . . . . ?
Fe01 C6 C11 C1 -59.2(6) . . . . ?
F4 C45 C94 O6 -165(4) . . . . ?
F4 C45 C94 O17 21(6) . . . . ?
F6 C61 C102 O10 -151.4(17) . . . . ?
F6 C61 C102 O15 31(2) . . . . ?
F7 C61 C102 O10 91.8(19) . . . . ?
F7 C61 C102 O15 -85.8(19) . . . . ?
F8 C75 C78 O14 -176(2) . . . . ?
F8 C75 C78 O21 10(3) . . . . ?
F12 C61 C102 O10 -24(2) . . . . ?
F12 C61 C102 O15 158.7(17) . . . . ?
F15 C93 C94 O6 -73(3) . . . . ?
F15 C93 C94 O17 106(3) . . . . ?
F17 C75 C78 O14 -51(3) . . . . ?
F17 C75 C78 O21 135(3) . . . . ?
F26 C75 C78 O14 63(3) . . . . ?
F26 C75 C78 O21 -111(3) . . . . ?
F30 C45 C94 O6 86(4) . . . . ?
F30 C45 C94 O17 -88(3) . . . . ?
F31 C45 C94 O6 -30(6) . . . . ?
F31 C45 C94 O17 157(4) . . . . ?
F32 C93 C94 O6 36(6) . . . . ?
F32 C93 C94 O17 -145(4) . . . . ?
O1 C22 C39 F1 2.9(15) . . . . ?
O1 C22 C39 F2 120.8(12) . . . . ?
O1 C22 C39 F3 -117.7(12) . . . . ?
O2 C33 C56 F5 -104.3(15) . . . . ?
O2 C33 C56 F9 137.6(15) . . . . ?
O2 C33 C56 F14 8(2) . . . . ?
O3 C38 C67 F16 -52.0(16) . . . . ?
O3 C38 C67 F23 -170.7(14) . . . . ?
O3 C38 C67 F25 66.4(17) . . . . ?
O4 C31 C55 F10 -138(3) . . . . ?
O4 C31 C55 F13 130(2) . . . . ?
O4 C31 C55 F21 -9(2) . . . . ?
O4 C31 C55 F24 -118.1(14) . . . . ?
O4 C31 C55 F38 102(3) . . . . ?
O5 C31 C55 F10 46(3) . . . . ?
O5 C31 C55 F13 -47(2) . . . . ?
O5 C31 C55 F21 174.1(14) . . . . ?
O5 C31 C55 F24 65.3(17) . . . . ?
O5 C31 C55 F38 -75(3) . . . . ?
O7 C33 C56 F5 83.7(15) . . . . ?
O7 C33 C56 F9 -34(2) . . . . ?
O7 C33 C56 F14 -163.6(15) . . . . ?
O8 C38 C67 F16 126.8(14) . . . . ?
O8 C38 C67 F23 8(2) . . . . ?
O8 C38 C67 F25 -114.8(14) . . . . ?
O9 C22 C39 F1 -175.9(11) . . . . ?
O9 C22 C39 F2 -58.0(15) . . . . ?
O9 C22 C39 F3 63.5(15) . . . . ?
O11 C103 C104 F11 -152(2) . . . . ?
O11 C103 C104 F35 -145(2) . . . . ?
O11 C103 C104 F36 90.1(17) . . . . ?
O11 C103 C104 F37 -29.8(19) . . . . ?
O12 C103 C104 F35 25(2) . . . . ?
O12 C103 C104 F36 -100.2(17) . . . . ?
O12 C103 C104 F37 139.9(15) . . . . ?
O13 C29 C68 F18 88(2) . . . . ?
O13 C29 C68 F19 -155(3) . . . . ?
O13 C29 C68 F22 -24(3) . . . . ?
O16 C91 C92 F27 -41(5) . . . . ?
O16 C91 C92 F28 78(6) . . . . ?
O16 C91 C92 F29 -174(4) . . . . ?
O18 C29 C105 F20 7(5) . . . . ?
O18 C29 C105 F33 128(3) . . . . ?
O18 C29 C105 F34 -123(4) . . . . ?
O19 C29 C68 F18 -94(2) . . . . ?
O19 C29 C68 F19 23(3) . . . . ?
O19 C29 C68 F22 153.8(18) . . . . ?
O19 C29 C105 F20 175(4) . . . . ?
O19 C29 C105 F33 -64(3) . . . . ?
O19 C29 C105 F34 46(4) . . . . ?
O20 C103 C104 F11 43(3) . . . . ?
O20 C103 C104 F36 -75(3) . . . . ?
O20 C103 C104 F37 165(2) . . . . ?
O22 C91 C92 F27 157(4) . . . . ?
O22 C91 C92 F28 -84(6) . . . . ?
O22 C91 C92 F29 24(6) . . . . ?
N1 C98 C99 C74 -14(11) . . . . ?
N1 C98 C109 C111 17(7) . . . . ?
N1 C108 C110 C111 -2(8) . . . . ?
N2 C10 C16 C32 -1.5(16) . . . . ?
N2 C19 C24 C32 -1.6(19) . . . . ?
N3 C18 C23 C17 -0.6(18) . . . . ?
N4 C25 C48 C47 -5(2) . . . . ?
N5 C26 C27 C46 -2(2) . . . . ?
N5 C36 C64 C46 -1(2) . . . . ?
N6 C20 C37 C41 -1(2) . . . . ?
N6 C40 C54 C41 1(2) . . . . ?
N7 C21 C87 C95 1(2) . . . . ?
N7 C28 C88 C95 -1(2) . . . . ?
N8 C34 C96 C82 6(2) . . . . ?
N8 C106 C107 C82 -1(2) . . . . ?
N9 C13 C14 C44 -3.8(19) . . . . ?
N10 C51 C76 C50 -5(4) . . . . ?
N11 C17 C23 C18 178.4(11) . . . . ?
N14 C46 C64 C36 177.5(14) . . . . ?
N15 C41 C54 C40 177.4(15) . . . . ?
N16 C50 C57 C84 177.3(18) . . . . ?
N16 C50 C76 C51 -178(2) . . . . ?
N17 C82 C96 C34 177.7(16) . . . . ?
N17 C82 C107 C106 179.9(16) . . . . ?
N19 C47 C48 C25 -176.3(13) . . . . ?
N19 C47 C65 C66 -179.6(18) . . . . ?
N20 C74 C99 C98 -173(7) . . . . ?
N22 C50 C57 C84 -171(4) . . . . ?
N22 C50 C76 C51 173(3) . . . . ?
C1 C5 C8 Hg6 -179.4(7) . . . . ?
C1 C5 C8 Fe01 59.9(7) . . . . ?
C1 C5 C8 C6 -1.1(11) . . . . ?
C3 C4 C7 Hg1 170.5(7) . . . . ?
C3 C4 C7 Fe01 -60.5(7) . . . . ?
C3 C4 C7 C2 0.2(12) . . . . ?
C4 C3 C9 Hg8 -177.0(7) . . . . ?
C4 C3 C9 Fe01 58.3(7) . . . . ?
C4 C3 C9 C2 -1.6(11) . . . . ?
C5 C1 C11 Hg7 -179.9(7) . . . . ?
C5 C1 C11 Fe01 -59.1(6) . . . . ?
C5 C1 C11 C6 1.0(11) . . . . ?
C7 C2 C9 Hg8 177.5(7) . . . . ?
C7 C2 C9 Fe01 -58.3(7) . . . . ?
C7 C2 C9 C3 1.8(12) . . . . ?
C8 C6 C11 Hg7 179.2(7) . . . . ?
C8 C6 C11 Fe01 57.4(7) . . . . ?
C8 C6 C11 C1 -1.7(11) . . . . ?
C9 C2 C7 Hg1 -171.6(7) . . . . ?
C9 C2 C7 Fe01 58.5(7) . . . . ?
C9 C2 C7 C4 -1.3(12) . . . . ?
C9 C3 C4 Hg3 176.3(7) . . . . ?
C9 C3 C4 Fe01 -59.0(7) . . . . ?
C9 C3 C4 C7 0.9(12) . . . . ?
C10 N2 C19 C24 1.5(17) . . . . ?
C10 C16 C32 N13 -179.2(10) . . . . ?
C10 C16 C32 C24 1.3(15) . . . . ?
C11 C1 C5 Hg5 -169.8(6) . . . . ?
C11 C1 C5 Fe01 59.9(7) . . . . ?
C11 C1 C5 C8 0.0(11) . . . . ?
C11 C6 C8 Hg6 -179.9(7) . . . . ?
C11 C6 C8 Fe01 -58.0(7) . . . . ?
C11 C6 C8 C5 1.7(11) . . . . ?
C12 C17 C23 C18 0.2(15) . . . . ?
C13 N9 C43 C35 -1.9(17) . . . . ?
C13 C14 C44 N12 -179.0(12) . . . . ?
C13 C14 C44 C35 2.9(18) . . . . ?
C15 N11 C17 C12 3.7(15) . . . . ?
C15 N11 C17 C23 -174.5(10) . . . . ?
C17 C12 C30 N3 -0.5(15) . . . . ?
C18 N3 C30 C12 0.1(16) . . . . ?
C19 N2 C10 C16 0.1(15) . . . . ?
C19 C24 C32 N13 -179.3(12) . . . . ?
C19 C24 C32 C16 0.1(17) . . . . ?
C20 N6 C40 C54 2(2) . . . . ?
C20 C37 C41 N15 -177.1(15) . . . . ?
C20 C37 C41 C54 3(2) . . . . ?
C21 N7 C28 C88 2(2) . . . . ?
C21 C87 C95 N18 -174(2) . . . . ?
C21 C87 C95 N23 173(5) . . . . ?
C21 C87 C95 C88 0(2) . . . . ?
C25 N4 C66 C65 3(3) . . . . ?
C26 N5 C36 C64 2(2) . . . . ?
C26 C27 C46 N14 -175.7(12) . . . . ?
C26 C27 C46 C64 3.1(19) . . . . ?
C27 C46 C64 C36 -1(2) . . . . ?
C28 N7 C21 C87 -1(2) . . . . ?
C28 C88 C95 N18 173(2) . . . . ?
C28 C88 C95 N23 -175(4) . . . . ?
C28 C88 C95 C87 0(2) . . . . ?
C30 N3 C18 C23 0.5(16) . . . . ?
C30 C12 C17 N11 -177.9(10) . . . . ?
C30 C12 C17 C23 0.3(14) . . . . ?
C34 N8 C106 C107 -0.3(19) . . . . ?
C36 N5 C26 C27 -0.3(19) . . . . ?
C37 C41 C54 C40 -3(2) . . . . ?
C40 N6 C20 C37 -1.4(19) . . . . ?
C42 N11 C17 C12 173.6(10) . . . . ?
C42 N11 C17 C23 -4.6(16) . . . . ?
C43 N9 C13 C14 3.1(16) . . . . ?
C43 C35 C44 N12 -179.9(12) . . . . ?
C43 C35 C44 C14 -1.8(18) . . . . ?
C44 C35 C43 N9 1.4(19) . . . . ?
C47 C65 C66 N4 -3(3) . . . . ?
C48 C47 C65 C66 -1(3) . . . . ?
C49 N13 C32 C16 170.2(11) . . . . ?
C49 N13 C32 C24 -10.4(18) . . . . ?
C50 C57 C84 N10 7(2) . . . . ?
C51 N10 C84 C57 -9(2) . . . . ?
C52 N12 C44 C14 -179.8(16) . . . . ?
C52 N12 C44 C35 -2(2) . . . . ?
C53 N12 C44 C14 1(2) . . . . ?
C53 N12 C44 C35 178.9(14) . . . . ?
C57 C50 C76 C51 2(3) . . . . ?
C58 C74 C99 C98 3(13) . . . . ?
C59 N14 C46 C27 -1(2) . . . . ?
C59 N14 C46 C64 -179.9(14) . . . . ?
C60 N16 C50 C57 0(4) . . . . ?
C60 N16 C50 C76 180(2) . . . . ?
C62 N14 C46 C27 178.6(13) . . . . ?
C62 N14 C46 C64 0(2) . . . . ?
C63 N15 C41 C37 -175(2) . . . . ?
C63 N15 C41 C54 5(3) . . . . ?
C65 C47 C48 C25 5(2) . . . . ?
C66 N4 C25 C48 1(2) . . . . ?
C70 N16 C50 C57 -177.1(19) . . . . ?
C70 N16 C50 C76 3(4) . . . . ?
C71 N19 C47 C48 173.2(18) . . . . ?
C71 N19 C47 C65 -8(3) . . . . ?
C72 N18 C95 C87 -180(2) . . . . ?
C72 N18 C95 C88 7(4) . . . . ?
C73 N18 C95 C87 -6(4) . . . . ?
C73 N18 C95 C88 -179(2) . . . . ?
C74 C58 C108 N1 -4(11) . . . . ?
C76 C50 C57 C84 -2(3) . . . . ?
C77 N19 C47 C48 -4(2) . . . . ?
C77 N19 C47 C65 175.2(19) . . . . ?
C79 N20 C74 C58 -169(9) . . . . ?
C79 N20 C74 C99 6(12) . . . . ?
C80 N17 C82 C96 178.2(18) . . . . ?
C80 N17 C82 C107 3(3) . . . . ?
C81 N17 C82 C96 -4(3) . . . . ?
C81 N17 C82 C107 179.9(18) . . . . ?
C83 N21 C111 C109 -29(8) . . . . ?
C83 N21 C111 C110 177(5) . . . . ?
C84 N10 C51 C76 9(3) . . . . ?
C85 N22 C50 C57 -23(7) . . . . ?
C85 N22 C50 C76 168(4) . . . . ?
C86 N22 C50 C57 154(4) . . . . ?
C86 N22 C50 C76 -16(6) . . . . ?
C89 N23 C95 C87 -177(3) . . . . ?
C89 N23 C95 C88 -3(6) . . . . ?
C90 N23 C95 C87 3(8) . . . . ?
C90 N23 C95 C88 176(4) . . . . ?
C96 C82 C107 C106 4(2) . . . . ?
C97 N13 C32 C16 8.2(18) . . . . ?
C97 N13 C32 C24 -172.4(12) . . . . ?
C98 N1 C108 C58 -6(5) . . . . ?
C98 N1 C108 C110 3(5) . . . . ?
C98 C109 C111 N21 -170(5) . . . . ?
C98 C109 C111 C110 -16(9) . . . . ?
C100 N21 C111 C109 163(5) . . . . ?
C100 N21 C111 C110 9(7) . . . . ?
C101 N20 C74 C58 10(14) . . . . ?
C101 N20 C74 C99 -175(7) . . . . ?
C106 N8 C34 C96 -2.2(19) . . . . ?
C107 C82 C96 C34 -6(2) . . . . ?
C108 N1 C98 C99 14(5) . . . . ?
C108 N1 C98 C109 -9(4) . . . . ?
C108 C58 C74 N20 -179(8) . . . . ?
C108 C58 C74 C99 5(14) . . . . ?
C108 C110 C111 N21 165(5) . . . . ?
C108 C110 C111 C109 10(10) . . . . ?
C63A N15 C41 C37 170.1(17) . . . . ?
C63A N15 C41 C54 -10(2) . . . . ?
C69A N15 C41 C37 7(3) . . . . ?
C69A N15 C41 C54 -173.4(18) . . . . ?
F4A C93 C94 O6 163(5) . . . . ?
F4A C93 C94 O17 -18(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.539 0.000 -0.338 1686.8 804.3 '2 O2C2F3'
2 -0.528 0.500 0.668 1686.8 804.3 '2 O2C2F3'
