#------------------------------------------------------------------------------
#$Date: 2019-05-08 01:11:44 +0300 (Wed, 08 May 2019) $
#$Revision: 214976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/34/7123402.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_7123402
loop_
_publ_author_name
'McKearney, Declan'
'Zhou, Wen'
'Zellman, Carson'
'Williams, Vance E.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Facile tuning of strong near-IR absorption wavelengths in manganese(iii)
 phthalocyanines via axial ligand exchange
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02151E
_journal_year                    2019
_chemical_formula_sum            'C140 H186 F12 Mn2 N16 O14 S16 Sb2'
_chemical_formula_weight         3411.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-03 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.879(7)
_cell_angle_beta                 110.295(5)
_cell_angle_gamma                103.963(5)
_cell_formula_units_Z            1
_cell_length_a                   16.1626(10)
_cell_length_b                   16.4059(13)
_cell_length_c                   18.7657(17)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.83
_cell_measurement_theta_min      3.45
_cell_volume                     4200.3(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1491
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50638
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.707
_exptl_absorpt_coefficient_mu    6.176
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4263
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1766
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.074
_refine_diff_density_max         3.201
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         14356
_refine_ls_number_restraints     801
_refine_ls_restrained_S_all      2.295
_refine_ls_R_factor_all          0.2999
_refine_ls_R_factor_gt           0.2499
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5851
_refine_ls_wR_factor_ref         0.6259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9280
_reflns_number_total             14356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02151e2.cif
_cod_data_source_block           zw506_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        4200.3(6)
_cod_database_code               7123402
_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_min   0.262
_shelx_estimated_absorpt_t_max   0.658
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
Sb1 Sb 0.82437(12) 0.0911(2) 0.15723(11) 0.1041(11) Uani 1 1 d . U . . .
Mn1 Mn 0.53959(17) 0.2826(2) 0.57800(17) 0.0367(7) Uani 1 1 d . . . . .
S1 S 0.2497(3) 0.1029(4) 0.2183(3) 0.0557(13) Uani 1 1 d . . . . .
S2 S 0.1608(3) 0.3448(4) 0.4878(4) 0.0565(13) Uani 1 1 d . . . . .
S3 S 0.3229(3) 0.5223(4) 0.6628(3) 0.0575(13) Uani 1 1 d . . . . .
S4 S 0.6887(6) 0.5219(6) 0.9374(4) 0.094(3) Uani 1 1 d . . . . .
S5 S 0.7276(11) 0.3215(9) 0.9331(6) 0.129(5) Uani 1 1 d . . . . .
S6 S 0.8456(3) 0.1171(4) 0.6679(3) 0.0550(13) Uani 1 1 d . . . . .
S7 S 0.8326(3) 0.1498(4) 0.4953(4) 0.0564(13) Uani 1 1 d . . . . .
S8 S 0.4759(4) 0.1681(4) 0.2200(3) 0.0559(13) Uani 1 1 d . . . . .
F1 F 0.7136(12) 0.0205(16) 0.1626(12) 0.109(6) Uani 1 1 d . U . . .
F3 F 0.9325(11) 0.155(2) 0.1525(14) 0.135(8) Uani 1 1 d . U . . .
F5 F 0.7423(14) 0.085(2) 0.0557(11) 0.128(7) Uani 1 1 d . U . . .
F6 F 0.8992(17) 0.089(3) 0.2613(12) 0.162(10) Uani 1 1 d . U . . .
O1 O 0.3695(8) 0.5854(9) 0.4259(9) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.3572(17) 0.4396(12) 0.2957(16) 0.088(6) Uani 1 1 d . . . . .
O3 O 0.5640(13) 0.1070(12) 0.6991(15) 0.084(6) Uani 1 1 d . . . . .
O4 O 0.4441(8) 0.1473(9) 0.5731(9) 0.050(3) Uani 1 1 d . . . . .
O5 O 0.664(3) 0.745(3) 0.260(3) 0.169(14) Uani 1 1 d . . . . .
O6 O 0.577(3) 0.724(3) 0.079(3) 0.174(14) Uani 1 1 d . . . . .
O7 O 0.093(5) 0.550(5) 0.225(3) 0.129(19) Uiso 0.5 1 d D . P . .
O8 O 0.062(5) 0.407(5) 0.060(4) 0.127(18) Uiso 0.5 1 d . . P . .
N1 N 0.4279(10) 0.2806(12) 0.4924(9) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.3681(9) 0.3673(10) 0.5778(9) 0.037(3) Uani 1 1 d . . . . .
N3 N 0.5125(9) 0.3522(10) 0.6627(9) 0.036(2) Uani 1 1 d . . . . .
N4 N 0.6411(12) 0.3648(11) 0.7842(11) 0.046(3) Uani 1 1 d . . . . .
N5 N 0.6522(9) 0.2825(11) 0.6652(10) 0.041(3) Uani 1 1 d . . . . .
N6 N 0.7127(10) 0.2009(11) 0.5807(10) 0.044(3) Uani 1 1 d . . . . .
N7 N 0.5689(9) 0.2157(9) 0.4955(9) 0.035(2) Uani 1 1 d . . . . .
N8 N 0.4406(10) 0.1989(11) 0.3731(11) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.3908(11) 0.2322(13) 0.4130(12) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.2914(11) 0.2200(12) 0.3707(12) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.2257(12) 0.1745(14) 0.2904(13) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.1373(14) 0.1802(16) 0.2713(15) 0.058(5) Uani 1 1 d . . . . .
H4 H 0.087564 0.145309 0.217855 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1199(13) 0.2374(15) 0.3303(14) 0.052(4) Uani 1 1 d . . . . .
H5 H 0.061020 0.245806 0.312869 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1809(11) 0.2799(13) 0.4085(12) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.2727(11) 0.2689(12) 0.4279(12) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.3589(11) 0.3102(14) 0.5062(12) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.4437(11) 0.3913(12) 0.6489(11) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.4640(13) 0.4594(13) 0.7235(13) 0.045(4) Uani 1 1 d . . . . .
C11 C 0.4186(13) 0.5209(15) 0.7442(13) 0.049(4) Uani 1 1 d . . . . .
C12 C 0.451(2) 0.572(2) 0.8242(16) 0.070(6) Uani 1 1 d . . . . .
H12 H 0.417636 0.607527 0.841080 0.084 Uiso 1 1 calc R U . . .
C13 C 0.5346(19) 0.573(2) 0.8818(16) 0.069(6) Uani 1 1 d . . . . .
H13 H 0.557949 0.614650 0.936356 0.083 Uiso 1 1 calc R U . . .
C14 C 0.5850(19) 0.523(2) 0.8683(15) 0.075(7) Uani 1 1 d . . . . .
C15 C 0.5455(13) 0.4590(14) 0.7873(13) 0.046(4) Uani 1 1 d . . . . .
C16 C 0.5731(11) 0.3922(12) 0.7441(11) 0.041(3) Uani 1 1 d . . . . .
C17 C 0.6704(12) 0.3109(11) 0.7446(11) 0.038(3) Uani 1 1 d . . . . .
C18 C 0.7416(14) 0.2753(15) 0.7888(13) 0.050(4) Uani 1 1 d . . . . .
C19 C 0.7736(18) 0.2761(17) 0.8631(14) 0.062(6) Uani 1 1 d . . . . .
C20 C 0.844(2) 0.237(2) 0.8868(16) 0.073(7) Uani 1 1 d . . . . .
H20 H 0.872797 0.241213 0.941822 0.087 Uiso 1 1 calc R U . . .
C21 C 0.8694(15) 0.1926(16) 0.8286(14) 0.057(5) Uani 1 1 d . . . . .
H21 H 0.917213 0.168277 0.845682 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8288(13) 0.1824(14) 0.7474(13) 0.048(4) Uani 1 1 d . . . . .
C23 C 0.7624(13) 0.2284(14) 0.7268(13) 0.048(4) Uani 1 1 d . . . . .
C24 C 0.7068(11) 0.2325(14) 0.6503(12) 0.044(4) Uani 1 1 d . . . . .
C25 C 0.6528(12) 0.1979(14) 0.5102(12) 0.042(3) Uani 1 1 d . . . . .
C26 C 0.6630(12) 0.1755(12) 0.4365(12) 0.042(3) Uani 1 1 d . . . . .
C27 C 0.7347(13) 0.1511(14) 0.4146(13) 0.047(4) Uani 1 1 d . . . . .
C28 C 0.7217(15) 0.1308(16) 0.3387(14) 0.054(4) Uani 1 1 d . . . . .
H28 H 0.768055 0.114556 0.324557 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6426(15) 0.1316(17) 0.2770(15) 0.058(5) Uani 1 1 d . . . . .
H29 H 0.636132 0.114442 0.222433 0.069 Uiso 1 1 calc R U . . .
C30 C 0.5709(12) 0.1581(14) 0.2949(12) 0.044(4) Uani 1 1 d . . . . .
C31 C 0.5843(13) 0.1762(14) 0.3746(13) 0.045(4) Uani 1 1 d . . . . .
C32 C 0.5251(11) 0.2002(12) 0.4136(11) 0.037(3) Uani 1 1 d . . . . .
C33 C 0.1417(16) 0.0594(18) 0.1179(14) 0.061(5) Uani 1 1 d . . . . .
H33 H 0.083723 0.036685 0.125978 0.074 Uiso 1 1 calc R U . . .
C34 C 0.136(2) 0.134(2) 0.084(2) 0.088(9) Uani 1 1 d . . . . .
H34A H 0.193219 0.156502 0.077004 0.133 Uiso 1 1 calc R U . . .
H34B H 0.130980 0.183205 0.122791 0.133 Uiso 1 1 calc R U . . .
H34C H 0.080207 0.109309 0.031380 0.133 Uiso 1 1 calc R U . . .
C35 C 0.157(2) -0.018(2) 0.070(2) 0.084(8) Uani 1 1 d . . . . .
H35A H 0.105329 -0.046617 0.014192 0.126 Uiso 1 1 calc R U . . .
H35B H 0.156528 -0.062945 0.096219 0.126 Uiso 1 1 calc R U . . .
H35C H 0.217427 0.002902 0.067939 0.126 Uiso 1 1 calc R U . . .
C36 C 0.0413(13) 0.3399(15) 0.4296(16) 0.057(5) Uani 1 1 d . . . . .
H36 H -0.001637 0.276825 0.390507 0.069 Uiso 1 1 calc R U . . .
C37 C 0.0425(16) 0.406(2) 0.386(2) 0.086(9) Uani 1 1 d . . . . .
H37A H 0.060948 0.385874 0.342207 0.128 Uiso 1 1 calc R U . . .
H37B H 0.088140 0.466230 0.425530 0.128 Uiso 1 1 calc R U . . .
H37C H -0.020760 0.408710 0.363115 0.128 Uiso 1 1 calc R U . . .
C38 C 0.0091(13) 0.3746(15) 0.4995(17) 0.059(5) Uani 1 1 d . . . . .
H38A H -0.025596 0.414189 0.486262 0.088 Uiso 1 1 calc R U . . .
H38B H 0.065148 0.408379 0.552227 0.088 Uiso 1 1 calc R U . . .
H38C H -0.032012 0.322534 0.503026 0.088 Uiso 1 1 calc R U . . .
C39 C 0.2878(18) 0.606(2) 0.7082(16) 0.068(6) Uani 1 1 d . . . . .
H39 H 0.345700 0.660356 0.748940 0.082 Uiso 1 1 calc R U . . .
C40 C 0.229(3) 0.634(2) 0.6406(19) 0.088(9) Uani 1 1 d . . . . .
H40A H 0.167302 0.584861 0.605790 0.132 Uiso 1 1 calc R U . . .
H40B H 0.262673 0.644443 0.607287 0.132 Uiso 1 1 calc R U . . .
H40C H 0.220286 0.689110 0.665756 0.132 Uiso 1 1 calc R U . . .
C41 C 0.229(3) 0.575(3) 0.752(2) 0.090(9) Uani 1 1 d . . . . .
H41A H 0.161729 0.548722 0.714107 0.135 Uiso 1 1 calc R U . . .
H41B H 0.240654 0.626575 0.799179 0.135 Uiso 1 1 calc R U . . .
H41C H 0.247963 0.528864 0.771278 0.135 Uiso 1 1 calc R U . . .
C42 C 0.730(2) 0.625(2) 1.0271(16) 0.075(6) Uani 1 1 d . . . . .
H42 H 0.677766 0.629491 1.042356 0.090 Uiso 1 1 calc R U . . .
C43 C 0.811(3) 0.617(2) 1.097(2) 0.099(10) Uani 1 1 d . . . . .
H43A H 0.799121 0.553403 1.089461 0.149 Uiso 1 1 calc R U . . .
H43B H 0.813654 0.649743 1.150146 0.149 Uiso 1 1 calc R U . . .
H43C H 0.871940 0.644063 1.096512 0.149 Uiso 1 1 calc R U . . .
C44 C 0.771(3) 0.710(3) 1.005(2) 0.100(9) Uani 1 1 d . . . . .
H44A H 0.719129 0.714096 0.960750 0.150 Uiso 0.5 1 calc R U P . .
H44B H 0.798253 0.766221 1.053530 0.150 Uiso 0.5 1 calc R U P . .
H44C H 0.819834 0.702852 0.987257 0.150 Uiso 0.5 1 calc R U P . .
H44D H 0.839015 0.741350 1.040275 0.150 Uiso 0.5 1 calc R U P . .
H44E H 0.759891 0.689225 0.947495 0.150 Uiso 0.5 1 calc R U P . .
H44F H 0.738310 0.752594 1.013767 0.150 Uiso 0.5 1 calc R U P . .
C45 C 0.750(3) 0.264(3) 1.006(2) 0.099(9) Uani 1 1 d . . . . .
H45 H 0.753765 0.204214 0.980280 0.119 Uiso 1 1 calc R U . . .
C46 C 0.843(3) 0.325(3) 1.079(3) 0.111(10) Uani 1 1 d . . . . .
H46A H 0.894046 0.331853 1.061673 0.167 Uiso 0.5 1 calc R U P . .
H46B H 0.839864 0.383880 1.102133 0.167 Uiso 0.5 1 calc R U P . .
H46C H 0.855470 0.297411 1.120620 0.167 Uiso 0.5 1 calc R U P . .
H46D H 0.832207 0.343576 1.127944 0.167 Uiso 0.5 1 calc R U P . .
H46E H 0.886389 0.291550 1.087484 0.167 Uiso 0.5 1 calc R U P . .
H46F H 0.870783 0.378018 1.068998 0.167 Uiso 0.5 1 calc R U P . .
C47 C 0.664(2) 0.249(3) 1.030(2) 0.094(9) Uani 1 1 d . . . . .
H47A H 0.603980 0.217402 0.979644 0.140 Uiso 1 1 calc R U . . .
H47B H 0.664699 0.307452 1.060400 0.140 Uiso 1 1 calc R U . . .
H47C H 0.668698 0.211881 1.063616 0.140 Uiso 1 1 calc R U . . .
C48 C 0.9226(14) 0.0593(16) 0.7152(15) 0.055(4) Uani 1 1 d . . . . .
H48 H 0.900479 0.037052 0.752769 0.066 Uiso 1 1 calc R U . . .
C49 C 0.9081(18) -0.0189(19) 0.6460(16) 0.066(5) Uani 1 1 d . . . . .
H49A H 0.926062 0.002580 0.607458 0.100 Uiso 1 1 calc R U . . .
H49B H 0.841187 -0.058749 0.618096 0.100 Uiso 1 1 calc R U . . .
H49C H 0.947263 -0.052405 0.666570 0.100 Uiso 1 1 calc R U . . .
C50 C 1.0255(19) 0.125(2) 0.764(3) 0.097(10) Uani 1 1 d . . . . .
H50A H 1.042243 0.158778 0.731745 0.146 Uiso 1 1 calc R U . . .
H50B H 1.067286 0.091085 0.776457 0.146 Uiso 1 1 calc R U . . .
H50C H 1.033029 0.167614 0.815362 0.146 Uiso 1 1 calc R U . . .
C51 C 0.8956(16) 0.1069(16) 0.4406(19) 0.065(5) Uani 1 1 d . . . . .
H51 H 0.901119 0.140077 0.403565 0.077 Uiso 1 1 calc R U . . .
C52 C 0.8521(18) 0.0085(17) 0.392(2) 0.073(6) Uani 1 1 d . . . . .
H52A H 0.792675 -0.004870 0.345231 0.109 Uiso 1 1 calc R U . . .
H52B H 0.839241 -0.023914 0.426683 0.109 Uiso 1 1 calc R U . . .
H52C H 0.895655 -0.011127 0.372665 0.109 Uiso 1 1 calc R U . . .
C53 C 0.9949(14) 0.1278(16) 0.5063(17) 0.058(5) Uani 1 1 d . . . . .
H53A H 1.014802 0.076375 0.492306 0.088 Uiso 1 1 calc R U . . .
H53B H 0.993536 0.138449 0.559636 0.088 Uiso 1 1 calc R U . . .
H53C H 1.039777 0.182003 0.508896 0.088 Uiso 1 1 calc R U . . .
C54 C 0.4814(19) 0.116(2) 0.1234(15) 0.068(5) Uani 1 1 d . . . . .
H54 H 0.548463 0.144828 0.133181 0.082 Uiso 1 1 calc R U . . .
C55 C 0.460(3) 0.024(2) 0.0959(16) 0.095(10) Uani 1 1 d . . . . .
H55A H 0.409659 -0.013800 0.043641 0.114 Uiso 1 1 calc R U . . .
H55B H 0.496286 -0.001232 0.129088 0.114 Uiso 1 1 calc R U . . .
C56 C 0.424(2) 0.158(3) 0.070(2) 0.089(8) Uani 1 1 d . . . . .
H56A H 0.451975 0.224428 0.096427 0.134 Uiso 1 1 calc R U . . .
H56B H 0.358329 0.137698 0.063830 0.134 Uiso 1 1 calc R U . . .
H56C H 0.423414 0.139270 0.016117 0.134 Uiso 1 1 calc R U . . .
C57 C 0.2806(15) 0.5162(19) 0.3533(19) 0.073(6) Uani 1 1 d . . . . .
H57A H 0.264574 0.538723 0.308026 0.088 Uiso 1 1 calc R U . . .
H57B H 0.227235 0.506249 0.368599 0.088 Uiso 1 1 calc R U . . .
C58 C 0.382(3) 0.562(2) 0.495(2) 0.085(8) Uani 1 1 d . . . . .
H58A H 0.404203 0.511545 0.490903 0.127 Uiso 1 1 calc R U . . .
H58B H 0.321016 0.544355 0.498527 0.127 Uiso 1 1 calc R U . . .
H58C H 0.428235 0.614459 0.544953 0.127 Uiso 1 1 calc R U . . .
C59 C 0.295(2) 0.427(2) 0.325(2) 0.083(7) Uani 1 1 d . . . . .
H59A H 0.318013 0.407984 0.371760 0.099 Uiso 1 1 calc R U . . .
H59B H 0.234444 0.379525 0.282369 0.099 Uiso 1 1 calc R U . . .
C60 C 0.366(3) 0.354(2) 0.260(3) 0.099(11) Uani 1 1 d . . . . .
H60A H 0.400180 0.336104 0.303532 0.148 Uiso 1 1 calc R U . . .
H60B H 0.400686 0.361651 0.226877 0.148 Uiso 1 1 calc R U . . .
H60C H 0.302608 0.307745 0.224861 0.148 Uiso 1 1 calc R U . . .
C61 C 0.6052(19) 0.0481(18) 0.732(3) 0.091(10) Uani 1 1 d . . . . .
H61A H 0.559541 -0.014386 0.703503 0.136 Uiso 1 1 calc R U . . .
H61B H 0.621467 0.067268 0.790591 0.136 Uiso 1 1 calc R U . . .
H61C H 0.662628 0.051357 0.724079 0.136 Uiso 1 1 calc R U . . .
C62 C 0.4637(18) 0.073(2) 0.672(2) 0.074(7) Uani 1 1 d . . . . .
H62A H 0.448328 0.070305 0.718385 0.088 Uiso 1 1 calc R U . . .
H62B H 0.434060 0.011717 0.628912 0.088 Uiso 1 1 calc R U . . .
C63 C 0.429(2) 0.140(2) 0.639(2) 0.082(7) Uani 1 1 d . . . . .
H63A H 0.360186 0.121428 0.622978 0.098 Uiso 1 1 calc R U . . .
H63B H 0.460530 0.200149 0.683572 0.098 Uiso 1 1 calc R U . . .
C64 C 0.390(3) 0.066(2) 0.501(2) 0.101(11) Uani 1 1 d . . . . .
H64A H 0.390362 0.079193 0.453364 0.152 Uiso 1 1 calc R U . . .
H64B H 0.324868 0.043589 0.494570 0.152 Uiso 1 1 calc R U . . .
H64C H 0.418372 0.020316 0.507382 0.152 Uiso 1 1 calc R U . . .
C101 C 0.754(4) 0.736(4) 0.316(5) 0.164(18) Uani 1 1 d . . . . .
H10A H 0.737127 0.695676 0.343154 0.246 Uiso 1 1 calc R U . . .
H10B H 0.798343 0.795857 0.357225 0.246 Uiso 1 1 calc R U . . .
H10C H 0.784412 0.710882 0.283194 0.246 Uiso 1 1 calc R U . . .
C102 C 0.638(5) 0.671(5) 0.192(5) 0.169(16) Uani 1 1 d . . . . .
H10D H 0.620251 0.614900 0.203470 0.203 Uiso 1 1 calc R U . . .
H10E H 0.691392 0.672951 0.177056 0.203 Uiso 1 1 calc R U . . .
C103 C 0.544(4) 0.671(5) 0.115(5) 0.173(16) Uani 1 1 d . . . . .
H10F H 0.505806 0.609062 0.074549 0.207 Uiso 1 1 calc R U . . .
H10G H 0.503980 0.695139 0.137433 0.207 Uiso 1 1 calc R U . . .
C104 C 0.591(6) 0.811(6) 0.145(6) 0.21(3) Uani 1 1 d . . . . .
H10H H 0.645900 0.860512 0.152614 0.322 Uiso 1 1 calc R U . . .
H10I H 0.601818 0.802502 0.196239 0.322 Uiso 1 1 calc R U . . .
H10J H 0.534350 0.826927 0.126282 0.322 Uiso 1 1 calc R U . . .
C105 C 0.093(8) 0.595(7) 0.300(4) 0.13(3) Uiso 0.5 1 d D . P . .
C106 C 0.056(6) 0.539(7) 0.141(3) 0.12(3) Uiso 0.5 1 d D . P . .
C107 C 0.097(5) 0.513(5) 0.087(4) 0.095(18) Uiso 0.5 1 d D . P . .
C108 C 0.097(5) 0.370(5) 0.125(4) 0.087(16) Uiso 0.5 1 d . . P . .
F4 F 0.830(3) -0.032(4) 0.101(3) 0.119(10) Uani 0.49(3) 1 d . U P A 1
F2 F 0.803(2) 0.1958(18) 0.2072(19) 0.056(7) Uiso 0.49(3) 1 d . . P A 1
F7 F 0.8394(8) -0.0368(8) 0.1577(8) 0.012(5) Uiso 0.51(3) 1 d . . P A 2
F8 F 0.841(3) 0.190(4) 0.247(3) 0.129(10) Uani 0.51(3) 1 d . . 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
F3 Sb1 F5 94.2(11) .
F3 Sb1 F2 95.1(13) .
F5 Sb1 F2 88.3(13) .
F3 Sb1 F8 92.7(14) .
F5 Sb1 F8 114(2) .
F3 Sb1 F6 91.0(11) .
F5 Sb1 F6 174.6(13) .
F2 Sb1 F6 92.6(15) .
F8 Sb1 F6 68(2) .
F3 Sb1 F1 177.5(13) .
F5 Sb1 F1 87.1(11) .
F2 Sb1 F1 87.1(11) .
F8 Sb1 F1 88.8(11) .
F6 Sb1 F1 87.7(12) .
F3 Sb1 F4 92.2(17) .
F5 Sb1 F4 89.9(15) .
F2 Sb1 F4 172.6(16) .
F6 Sb1 F4 88.5(17) .
F1 Sb1 F4 85.6(15) .
F3 Sb1 F7 104.2(11) .
F5 Sb1 F7 114.1(10) .
F8 Sb1 F7 127.6(19) .
F6 Sb1 F7 63.0(12) .
F1 Sb1 F7 73.2(8) .
N7 Mn1 N1 89.6(6) .
N7 Mn1 N3 178.8(6) .
N1 Mn1 N3 91.1(6) .
N7 Mn1 N5 90.3(6) .
N1 Mn1 N5 179.0(7) .
N3 Mn1 N5 89.0(6) .
N7 Mn1 O4 90.4(5) .
N1 Mn1 O4 87.6(6) .
N3 Mn1 O4 90.5(5) .
N5 Mn1 O4 91.4(6) .
N7 Mn1 O1 87.3(5) 2_666
N1 Mn1 O1 89.8(6) 2_666
N3 Mn1 O1 91.8(5) 2_666
N5 Mn1 O1 91.2(6) 2_666
O4 Mn1 O1 176.5(5) 2_666
C3 S1 C33 105.7(9) .
C6 S2 C36 100.8(10) .
C39 S3 C11 105.3(11) .
C14 S4 C42 104.0(12) .
C19 S5 C45 104.6(12) .
C22 S6 C48 105.2(10) .
C27 S7 C51 101.5(11) .
C30 S8 C54 104.4(10) .
C58 O1 C57 110(2) .
C58 O1 Mn1 127.0(17) 2_666
C57 O1 Mn1 123.0(14) 2_666
C59 O2 C60 110(2) .
C62 O3 C61 110.3(19) .
C63 O4 C64 112(2) .
C63 O4 Mn1 122.5(18) .
C64 O4 Mn1 124.9(17) .
C102 O5 C101 98(4) .
C103 O6 C104 93(6) .
C105 O7 C106 143(7) .
C108 O8 C107 117(6) .
C1 N1 C8 106.7(13) .
C1 N1 Mn1 126.9(12) .
C8 N1 Mn1 124.3(12) .
C9 N2 C8 121.7(13) .
C16 N3 C9 107.5(14) .
C16 N3 Mn1 124.9(10) .
C9 N3 Mn1 125.2(12) .
C17 N4 C16 120.8(17) .
C17 N5 C24 110.7(14) .
C17 N5 Mn1 123.5(11) .
C24 N5 Mn1 123.8(13) .
C24 N6 C25 123.2(15) .
C32 N7 C25 107.5(14) .
C32 N7 Mn1 124.6(10) .
C25 N7 Mn1 125.6(13) .
C32 N8 C1 121.6(17) .
N1 C1 N8 124.5(14) .
N1 C1 C2 112.3(15) .
N8 C1 C2 123.2(17) .
C7 C2 C3 122.7(15) .
C7 C2 C1 105.0(16) .
C3 C2 C1 132.3(17) .
C2 C3 C4 116.4(19) .
C2 C3 S1 121.3(13) .
C4 C3 S1 121.9(17) .
C3 C4 C5 120.7(19) .
C3 C4 H4 119.7 .
C5 C4 H4 119.7 .
C6 C5 C4 123.8(16) .
C6 C5 H5 118.1 .
C4 C5 H5 118.1 .
C5 C6 C7 113.9(17) .
C5 C6 S2 126.5(13) .
C7 C6 S2 119.5(15) .
C2 C7 C6 122.1(17) .
C2 C7 C8 108.5(14) .
C6 C7 C8 129.3(18) .
N2 C8 N1 127.2(15) .
N2 C8 C7 125.5(14) .
N1 C8 C7 107.3(16) .
N2 C9 N3 126.2(16) .
N2 C9 C10 124.5(15) .
N3 C9 C10 109.2(15) .
C9 C10 C11 132.9(18) .
C9 C10 C15 107.8(15) .
C11 C10 C15 119.2(18) .
C12 C11 C10 117.9(18) .
C12 C11 S3 125.0(16) .
C10 C11 S3 117.1(16) .
C11 C12 C13 119(2) .
C11 C12 H12 120.3 .
C13 C12 H12 120.3 .
C14 C13 C12 127(2) .
C14 C13 H13 116.5 .
C12 C13 H13 116.5 .
C13 C14 C15 115(2) .
C13 C14 S4 129(2) .
C15 C14 S4 116.4(17) .
C14 C15 C10 120.7(18) .
C14 C15 C16 135.2(18) .
C10 C15 C16 103.7(17) .
N4 C16 N3 125.8(16) .
N4 C16 C15 121.7(17) .
N3 C16 C15 111.6(14) .
N4 C17 N5 129.9(15) .
N4 C17 C18 120.8(17) .
N5 C17 C18 109.1(15) .
C19 C18 C23 124.3(17) .
C19 C18 C17 132.1(18) .
C23 C18 C17 103.3(16) .
C18 C19 C20 118(2) .
C18 C19 S5 121.2(15) .
C20 C19 S5 120.8(18) .
C21 C20 C19 120(2) .
C21 C20 H20 120.2 .
C19 C20 H20 120.2 .
C22 C21 C20 123.3(17) .
C22 C21 H21 118.4 .
C20 C21 H21 118.4 .
C21 C22 C23 115.5(17) .
C21 C22 S6 126.6(14) .
C23 C22 S6 117.8(16) .
C18 C23 C24 109.8(15) .
C18 C23 C22 118.8(18) .
C24 C23 C22 131.3(19) .
N6 C24 N5 126.7(16) .
N6 C24 C23 126.0(16) .
N5 C24 C23 107.0(16) .
N6 C25 N7 126.1(17) .
N6 C25 C26 125.1(16) .
N7 C25 C26 108.8(16) .
C31 C26 C25 108.6(15) .
C31 C26 C27 117.9(18) .
C25 C26 C27 133.5(18) .
C28 C27 C26 118.5(18) .
C28 C27 S7 125.3(14) .
C26 C27 S7 116.2(15) .
C27 C28 C29 123.3(18) .
C27 C28 H28 118.4 .
C29 C28 H28 118.4 .
C28 C29 C30 121(2) .
C28 C29 H29 119.4 .
C30 C29 H29 119.4 .
C31 C30 C29 114.5(17) .
C31 C30 S8 123.6(13) .
C29 C30 S8 121.9(16) .
C30 C31 C26 124.5(16) .
C30 C31 C32 129.9(17) .
C26 C31 C32 105.6(17) .
N8 C32 N7 127.0(15) .
N8 C32 C31 123.3(18) .
N7 C32 C31 109.5(14) .
C35 C33 C34 117(3) .
C35 C33 S1 100.7(16) .
C34 C33 S1 110.7(19) .
C35 C33 H33 109.4 .
C34 C33 H33 109.4 .
S1 C33 H33 109.4 .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C33 C35 H35A 109.5 .
C33 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C33 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C37 C36 C38 107(2) .
C37 C36 S2 111.6(13) .
C38 C36 S2 102.9(15) .
C37 C36 H36 111.5 .
C38 C36 H36 111.5 .
S2 C36 H36 111.5 .
C36 C37 H37A 109.5 .
C36 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C36 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C36 C38 H38A 109.5 .
C36 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C36 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C40 C39 C41 110(2) .
C40 C39 S3 108.0(19) .
C41 C39 S3 112(2) .
C40 C39 H39 108.8 .
C41 C39 H39 108.8 .
S3 C39 H39 108.8 .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C39 C41 H41A 109.5 .
C39 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C39 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C43 C42 C44 111(3) .
C43 C42 S4 106(2) .
C44 C42 S4 108(2) .
C43 C42 H42 110.7 .
C44 C42 H42 110.7 .
S4 C42 H42 110.7 .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C42 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C42 C44 H44A 109.5 .
C42 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C42 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
H44D C44 H44E 109.5 .
H44D C44 H44F 109.5 .
H44E C44 H44F 109.5 .
C46 C45 C47 112(3) .
C46 C45 S5 107(3) .
C47 C45 S5 107(2) .
C46 C45 H45 110.1 .
C47 C45 H45 110.1 .
S5 C45 H45 110.1 .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
H46D C46 H46E 109.5 .
H46D C46 H46F 109.5 .
H46E C46 H46F 109.5 .
C45 C47 H47A 109.5 .
C45 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C45 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C49 C48 C50 114(2) .
C49 C48 S6 105.0(16) .
C50 C48 S6 110.2(17) .
C49 C48 H48 109.3 .
C50 C48 H48 109.3 .
S6 C48 H48 109.3 .
C48 C49 H49A 109.5 .
C48 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C48 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C48 C50 H50A 109.5 .
C48 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C48 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C52 C51 C53 108.5(18) .
C52 C51 S7 114.5(16) .
C53 C51 S7 105.9(19) .
C52 C51 H51 109.3 .
C53 C51 H51 109.3 .
S7 C51 H51 109.3 .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C51 C53 H53A 109.5 .
C51 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C51 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C55 C54 C56 120(3) .
C55 C54 S8 117(2) .
C56 C54 S8 100.0(18) .
C55 C54 H54 106.3 .
C56 C54 H54 106.3 .
S8 C54 H54 106.3 .
C54 C55 H55A 120.0 .
C54 C55 H55B 120.0 .
H55A C55 H55B 120.0 .
C54 C56 H56A 109.5 .
C54 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C54 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
O1 C57 C59 110(2) .
O1 C57 H57A 109.7 .
C59 C57 H57A 109.7 .
O1 C57 H57B 109.7 .
C59 C57 H57B 109.7 .
H57A C57 H57B 108.2 .
O1 C58 H58A 109.5 .
O1 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
O1 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
O2 C59 C57 108(2) .
O2 C59 H59A 110.0 .
C57 C59 H59A 110.0 .
O2 C59 H59B 110.0 .
C57 C59 H59B 110.0 .
H59A C59 H59B 108.4 .
O2 C60 H60A 109.5 .
O2 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
O2 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
O3 C61 H61A 109.5 .
O3 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
O3 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
O3 C62 C63 105(2) .
O3 C62 H62A 110.7 .
C63 C62 H62A 110.7 .
O3 C62 H62B 110.7 .
C63 C62 H62B 110.7 .
H62A C62 H62B 108.8 .
O4 C63 C62 116(2) .
O4 C63 H63A 108.3 .
C62 C63 H63A 108.3 .
O4 C63 H63B 108.3 .
C62 C63 H63B 108.3 .
H63A C63 H63B 107.4 .
O4 C64 H64A 109.5 .
O4 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
O4 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
O5 C101 H10A 109.5 .
O5 C101 H10B 109.5 .
H10A C101 H10B 109.5 .
O5 C101 H10C 109.5 .
H10A C101 H10C 109.5 .
H10B C101 H10C 109.5 .
O5 C102 C103 107(5) .
O5 C102 H10D 110.3 .
C103 C102 H10D 110.3 .
O5 C102 H10E 110.3 .
C103 C102 H10E 110.3 .
H10D C102 H10E 108.6 .
O6 C103 C102 109(5) .
O6 C103 H10F 109.9 .
C102 C103 H10F 109.9 .
O6 C103 H10G 109.9 .
C102 C103 H10G 109.9 .
H10F C103 H10G 108.3 .
O6 C104 H10H 109.5 .
O6 C104 H10I 109.5 .
H10H C104 H10I 109.5 .
O6 C104 H10J 109.5 .
H10H C104 H10J 109.5 .
H10I C104 H10J 109.5 .
C107 C106 O7 126(7) .
C106 C107 O8 103(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F3 1.85(2) .
Sb1 F5 1.866(17) .
Sb1 F2 1.90(3) .
Sb1 F8 1.91(5) .
Sb1 F6 1.92(2) .
Sb1 F1 1.934(19) .
Sb1 F4 2.06(6) .
Sb1 F7 2.171(13) .
Mn1 N7 1.926(15) .
Mn1 N1 1.942(13) .
Mn1 N3 1.954(14) .
Mn1 N5 1.981(14) .
Mn1 O4 2.336(14) .
Mn1 O1 2.340(13) 2_666
S1 C3 1.77(2) .
S1 C33 1.88(2) .
S2 C6 1.77(2) .
S2 C36 1.829(18) .
S3 C39 1.75(3) .
S3 C11 1.767(18) .
S4 C14 1.73(2) .
S4 C42 1.83(3) .
S5 C19 1.81(2) .
S5 C45 1.84(3) .
S6 C22 1.74(2) .
S6 C48 1.864(18) .
S7 C27 1.78(2) .
S7 C51 1.81(2) .
S8 C30 1.761(18) .
S8 C54 1.84(2) .
O1 C58 1.41(3) .
O1 C57 1.51(3) .
O2 C59 1.30(4) .
O2 C60 1.45(4) .
O3 C62 1.43(3) .
O3 C61 1.45(3) .
O4 C63 1.37(3) .
O4 C64 1.43(4) .
O5 C102 1.36(8) .
O5 C101 1.54(7) .
O6 C103 1.33(7) .
O6 C104 1.53(10) .
O7 C105 1.42(2) .
O7 C106 1.42(2) .
O8 C108 1.50(9) .
O8 C107 1.57(10) .
N1 C1 1.32(3) .
N1 C8 1.40(2) .
N2 C9 1.34(2) .
N2 C8 1.36(3) .
N3 C16 1.36(2) .
N3 C9 1.39(2) .
N4 C17 1.29(2) .
N4 C16 1.35(2) .
N5 C17 1.34(3) .
N5 C24 1.39(2) .
N6 C24 1.32(3) .
N6 C25 1.32(3) .
N7 C32 1.37(2) .
N7 C25 1.41(2) .
N8 C32 1.30(2) .
N8 C1 1.39(2) .
C1 C2 1.46(2) .
C2 C7 1.34(3) .
C2 C3 1.37(3) .
C3 C4 1.38(3) .
C4 C5 1.41(3) .
C4 H4 0.9500 .
C5 C6 1.32(3) .
C5 H5 0.9500 .
C6 C7 1.47(2) .
C7 C8 1.47(3) .
C9 C10 1.42(3) .
C10 C11 1.44(3) .
C10 C15 1.44(3) .
C11 C12 1.35(3) .
C12 C13 1.40(4) .
C12 H12 0.9500 .
C13 C14 1.33(3) .
C13 H13 0.9500 .
C14 C15 1.41(3) .
C15 C16 1.44(3) .
C17 C18 1.50(2) .
C18 C19 1.30(3) .
C18 C23 1.41(3) .
C19 C20 1.43(3) .
C20 C21 1.40(3) .
C20 H20 0.9500 .
C21 C22 1.38(3) .
C21 H21 0.9500 .
C22 C23 1.46(2) .
C23 C24 1.43(3) .
C25 C26 1.41(3) .
C26 C31 1.40(3) .
C26 C27 1.46(3) .
C27 C28 1.30(3) .
C28 C29 1.40(3) .
C28 H28 0.9500 .
C29 C30 1.44(3) .
C29 H29 0.9500 .
C30 C31 1.37(3) .
C31 C32 1.46(2) .
C33 C35 1.48(4) .
C33 C34 1.52(4) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.51(3) .
C36 C38 1.60(3) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.54(3) .
C39 C41 1.54(4) .
C39 H39 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.56(4) .
C42 C44 1.62(5) .
C42 H42 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C44 H44D 0.9800 .
C44 H44E 0.9800 .
C44 H44F 0.9800 .
C45 C46 1.51(6) .
C45 C47 1.59(5) .
C45 H45 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C46 H46D 0.9800 .
C46 H46E 0.9800 .
C46 H46F 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.47(4) .
C48 C50 1.53(4) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.48(4) .
C51 C53 1.54(3) .
C51 H51 1.0000 .
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 C55 1.38(5) .
C54 C56 1.54(4) .
C54 H54 1.0000 .
C55 H55A 0.9500 .
C55 H55B 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C59 1.52(4) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.52(4) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 C103 1.70(10) .
C102 H10D 0.9900 .
C102 H10E 0.9900 .
C103 H10F 0.9900 .
C103 H10G 0.9900 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C104 H10J 0.9800 .
C106 C107 1.42(2) .
