#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:46:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178823 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/77/4107700.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_4107700
loop_
_publ_author_name
'Yutaka Matsuo'
'Katsuhiko Kanaizuka'
'Keiko Matsuo'
'Yu-Wu Zhong'
'Takahiro Nakae'
'Eiichi Nakamura'
_publ_contact_author             'MATSUO, Yutaka'
_publ_contact_author_email       matsuo@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Photocurrent-Generating Properties of Organometallic Fullerene Molecules
 on an Electrode
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5016
_journal_page_last               5017
_journal_paper_doi               10.1021/ja800481d
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C280 H100 Fe2 O20'
_chemical_formula_sum            'C280 H100 Fe2 O20'
_chemical_formula_weight         3895.3
_chemical_name_systematic
;
 FeC60C6H4COOH5_THF
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-06-22T11:33:01-00:00
_cell_angle_alpha                109.406(5)
_cell_angle_beta                 99.042(5)
_cell_angle_gamma                92.413(5)
_cell_formula_units_Z            2
_cell_length_a                   19.114(5)
_cell_length_b                   20.233(5)
_cell_length_c                   25.671(5)
_cell_measurement_reflns_used    88978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     9200(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Imaging Plate'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.113
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            88978
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       prism
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2227
_refine_ls_number_reflns         41181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.2116
_refine_ls_R_factor_gt           0.1276
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.343
_refine_ls_wR_factor_ref         0.413
_reflns_number_gt                19868
_reflns_number_total             41181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800481d-file004.cif
_cod_data_source_block           FeCOOH
_cod_database_code               4107700
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 1.09333(4) 0.18377(5) 0.43475(3) 0.0445(2) Uani 1 1 d .
Fe2 Fe 0.70709(4) 0.29829(5) 0.04725(3) 0.0402(2) Uani 1 1 d .
C1 C 1.0898(3) 0.2130(3) 0.3640(2) 0.0394(12) Uani 1 1 d .
C2 C 1.0511(3) 0.2585(3) 0.4025(2) 0.0386(12) Uani 1 1 d .
C3 C 1.0992(3) 0.2918(3) 0.4532(2) 0.0407(12) Uani 1 1 d .
C4 C 1.1687(3) 0.2676(3) 0.4474(2) 0.0423(13) Uani 1 1 d .
C5 C 1.1613(3) 0.2181(3) 0.3912(2) 0.0404(12) Uani 1 1 d .
C6 C 1.0655(3) 0.1845(3) 0.3007(2) 0.0456(13) Uani 1 1 d .
C7 C 0.9831(3) 0.2865(3) 0.3852(2) 0.0446(13) Uani 1 1 d .
C8 C 1.0897(3) 0.3611(3) 0.4981(2) 0.0396(12) Uani 1 1 d .
C9 C 1.2385(3) 0.3075(3) 0.4824(2) 0.0432(13) Uani 1 1 d .
C10 C 1.2232(3) 0.1993(3) 0.3617(2) 0.0435(13) Uani 1 1 d .
C11 C 1.0181(3) 0.2402(4) 0.2864(2) 0.0472(14) Uani 1 1 d .
C12 C 0.9829(3) 0.2837(4) 0.3240(2) 0.0460(14) Uani 1 1 d .
C13 C 0.9930(3) 0.3668(3) 0.4163(2) 0.0424(13) Uani 1 1 d .
C14 C 1.0400(3) 0.4005(3) 0.4655(2) 0.0408(12) Uani 1 1 d .
C15 C 1.1600(3) 0.4096(3) 0.5117(2) 0.0402(12) Uani 1 1 d .
C16 C 1.2254(3) 0.3854(3) 0.5042(2) 0.0406(13) Uani 1 1 d .
C17 C 1.2876(3) 0.3089(3) 0.4411(2) 0.0408(13) Uani 1 1 d .
C18 C 1.2808(3) 0.2603(3) 0.3874(2) 0.0416(13) Uani 1 1 d .
C19 C 1.2004(3) 0.2031(3) 0.3026(2) 0.0455(14) Uani 1 1 d .
C20 C 1.1311(3) 0.1982(3) 0.2761(2) 0.0441(13) Uani 1 1 d .
C21 C 1.1135(3) 0.2371(4) 0.2387(2) 0.0485(14) Uani 1 1 d .
C22 C 1.0446(3) 0.2620(4) 0.2456(2) 0.0478(14) Uani 1 1 d .
C23 C 0.9696(3) 0.3526(4) 0.3206(2) 0.0493(15) Uani 1 1 d .
C24 C 0.9771(3) 0.4033(4) 0.3770(3) 0.0467(14) Uani 1 1 d .
C25 C 1.0726(3) 0.4694(3) 0.4769(2) 0.0448(13) Uani 1 1 d .
C26 C 1.1458(3) 0.4759(3) 0.5049(2) 0.0434(13) Uani 1 1 d .
C27 C 1.2780(3) 0.4270(3) 0.4915(2) 0.0430(13) Uani 1 1 d .
C28 C 1.3164(3) 0.3804(3) 0.4523(2) 0.0428(13) Uani 1 1 d .
C29 C 1.3035(3) 0.2830(3) 0.3445(2) 0.0434(13) Uani 1 1 d .
C30 C 1.2541(3) 0.2483(4) 0.2925(2) 0.0455(14) Uani 1 1 d .
C31 C 1.1645(3) 0.2766(3) 0.2260(2) 0.0449(14) Uani 1 1 d .
C32 C 1.0302(3) 0.3269(4) 0.2399(2) 0.0483(15) Uani 1 1 d .
C33 C 0.9919(3) 0.3727(4) 0.2778(2) 0.0487(15) Uani 1 1 d .
C34 C 1.0056(3) 0.4724(3) 0.3893(3) 0.0465(14) Uani 1 1 d .
C35 C 1.0546(3) 0.5058(3) 0.4394(3) 0.0479(14) Uani 1 1 d .
C36 C 1.1983(3) 0.5181(3) 0.4953(2) 0.0461(13) Uani 1 1 d .
C37 C 1.2664(3) 0.4932(3) 0.4880(2) 0.0459(14) Uani 1 1 d .
C38 C 1.3411(3) 0.4001(4) 0.4114(2) 0.0460(14) Uani 1 1 d .
C39 C 1.3340(3) 0.3517(3) 0.3564(2) 0.0441(13) Uani 1 1 d .
C40 C 1.2377(3) 0.2820(4) 0.2541(2) 0.0454(14) Uani 1 1 d .
C41 C 1.1501(3) 0.3452(4) 0.2213(2) 0.0503(15) Uani 1 1 d .
C42 C 1.0841(3) 0.3693(4) 0.2278(2) 0.0524(16) Uani 1 1 d .
C43 C 1.0218(3) 0.4439(4) 0.2909(3) 0.0569(18) Uani 1 1 d .
C44 C 1.0284(3) 0.4933(4) 0.3453(3) 0.0539(16) Uani 1 1 d .
C45 C 1.1093(4) 0.5486(4) 0.4288(3) 0.0541(16) Uani 1 1 d .
C46 C 1.1796(3) 0.5548(3) 0.4561(3) 0.0490(14) Uani 1 1 d .
C47 C 1.2906(3) 0.5147(4) 0.4450(3) 0.0503(15) Uani 1 1 d .
C48 C 1.3280(3) 0.4699(4) 0.4072(2) 0.0477(14) Uani 1 1 d .
C49 C 1.3162(3) 0.3876(4) 0.3164(2) 0.0485(14) Uani 1 1 d .
C50 C 1.2693(3) 0.3541(4) 0.2670(2) 0.0477(15) Uani 1 1 d .
C51 C 1.2150(3) 0.3934(4) 0.2469(2) 0.0482(15) Uani 1 1 d .
C52 C 1.0805(3) 0.4427(4) 0.2598(3) 0.0493(15) Uani 1 1 d .
C53 C 1.0931(4) 0.5407(4) 0.3703(3) 0.0546(16) Uani 1 1 d .
C54 C 1.2366(3) 0.5532(4) 0.4254(3) 0.0527(15) Uani 1 1 d .
C55 C 1.3122(3) 0.4603(4) 0.3481(3) 0.0495(15) Uani 1 1 d .
C56 C 1.2108(3) 0.4630(4) 0.2769(3) 0.0505(15) Uani 1 1 d .
C57 C 1.1413(4) 0.4877(4) 0.2836(3) 0.0559(17) Uani 1 1 d .
C58 C 1.1495(4) 0.5391(4) 0.3407(3) 0.0541(15) Uani 1 1 d .
C59 C 1.2218(3) 0.5445(4) 0.3680(3) 0.0491(14) Uani 1 1 d .
C60 C 1.2597(3) 0.4987(4) 0.3289(3) 0.0548(16) Uani 1 1 d .
C61 C 1.0324(3) 0.1085(4) 0.2727(2) 0.0501(15) Uani 1 1 d .
C62 C 1.0672(4) 0.0554(4) 0.2837(3) 0.0620(17) Uani 1 1 d .
H62 H 1.1105 0.0664 0.3085 0.074 Uiso 1 1 calc R
C63 C 1.0383(4) -0.0162(4) 0.2579(3) 0.0690(19) Uani 1 1 d .
H63 H 1.0618 -0.0518 0.2661 0.083 Uiso 1 1 calc R
C64 C 0.9754(5) -0.0317(5) 0.2208(4) 0.081(2) Uani 1 1 d .
C65 C 0.9399(4) 0.0199(5) 0.2094(4) 0.080(2) Uani 1 1 d .
H65 H 0.8965 0.0081 0.1847 0.096 Uiso 1 1 calc R
C66 C 0.9678(4) 0.0925(5) 0.2348(3) 0.0675(19) Uani 1 1 d .
H66 H 0.9438 0.1277 0.2263 0.081 Uiso 1 1 calc R
C67 C 0.9466(6) -0.1105(6) 0.1943(5) 0.102(3) Uani 1 1 d .
C68 C 0.9130(3) 0.2503(4) 0.3904(2) 0.0454(14) Uani 1 1 d .
C69 C 0.8950(3) 0.1794(4) 0.3613(3) 0.0612(17) Uani 1 1 d .
H69 H 0.9253 0.154 0.3389 0.073 Uiso 1 1 calc R
C70 C 0.8319(3) 0.1452(5) 0.3649(3) 0.068(2) Uani 1 1 d .
H70 H 0.8209 0.0971 0.3456 0.082 Uiso 1 1 calc R
C71 C 0.7865(3) 0.1823(5) 0.3967(3) 0.0644(19) Uani 1 1 d .
C72 C 0.8034(3) 0.2548(5) 0.4250(3) 0.0617(19) Uani 1 1 d .
H72 H 0.7724 0.2805 0.4466 0.074 Uiso 1 1 calc R
C73 C 0.8658(3) 0.2884(4) 0.4212(3) 0.0533(16) Uani 1 1 d .
H73 H 0.8762 0.3367 0.4394 0.064 Uiso 1 1 calc R
C74 C 0.7186(5) 0.1484(7) 0.4031(4) 0.088(3) Uani 1 1 d .
C75 C 1.0618(3) 0.3528(3) 0.5481(2) 0.0418(13) Uani 1 1 d .
C76 C 0.9983(3) 0.3130(3) 0.5404(2) 0.0446(13) Uani 1 1 d .
H76 H 0.9723 0.2914 0.5043 0.054 Uiso 1 1 calc R
C77 C 0.9728(3) 0.3046(3) 0.5853(2) 0.0477(14) Uani 1 1 d .
H77 H 0.9296 0.2778 0.5792 0.057 Uiso 1 1 calc R
C78 C 1.0106(3) 0.3355(3) 0.6392(2) 0.0453(13) Uani 1 1 d .
C79 C 1.0738(3) 0.3752(4) 0.6473(2) 0.0495(14) Uani 1 1 d .
H79 H 1.0998 0.3956 0.6836 0.059 Uiso 1 1 calc R
C80 C 1.1003(3) 0.3859(4) 0.6026(2) 0.0466(14) Uani 1 1 d .
H80 H 1.1426 0.4142 0.609 0.056 Uiso 1 1 calc R
C81 C 0.9842(4) 0.3279(4) 0.6888(3) 0.0548(16) Uani 1 1 d .
C82 C 1.2738(3) 0.2870(3) 0.5321(2) 0.0447(13) Uani 1 1 d .
C83 C 1.2323(4) 0.2758(4) 0.5690(2) 0.0570(17) Uani 1 1 d .
H83 H 1.1832 0.2769 0.5614 0.068 Uiso 1 1 calc R
C84 C 1.2632(4) 0.2632(4) 0.6172(3) 0.0612(18) Uani 1 1 d .
H84 H 1.2349 0.2538 0.6407 0.073 Uiso 1 1 calc R
C85 C 1.3365(4) 0.2647(4) 0.6298(3) 0.0614(18) Uani 1 1 d .
C86 C 1.3766(4) 0.2737(5) 0.5923(3) 0.068(2) Uani 1 1 d .
H86 H 1.4256 0.2724 0.5996 0.082 Uiso 1 1 calc R
C87 C 1.3456(3) 0.2847(4) 0.5440(3) 0.0560(16) Uani 1 1 d .
H87 H 1.3739 0.2906 0.5192 0.067 Uiso 1 1 calc R
C88 C 1.3673(6) 0.2576(6) 0.6843(4) 0.103(4) Uani 1 1 d .
C89 C 1.2518(3) 0.1280(3) 0.3610(2) 0.0453(13) Uani 1 1 d .
C90 C 1.2820(4) 0.1225(4) 0.4133(3) 0.0557(16) Uani 1 1 d .
H90 H 1.2847 0.1602 0.4466 0.067 Uiso 1 1 calc R
C91 C 1.3073(4) 0.0595(4) 0.4135(3) 0.067(2) Uani 1 1 d .
H91 H 1.3289 0.056 0.4474 0.081 Uiso 1 1 calc R
C92 C 1.3017(4) 0.0016(4) 0.3652(4) 0.0664(19) Uani 1 1 d .
C93 C 1.2729(4) 0.0079(4) 0.3135(3) 0.0676(19) Uani 1 1 d .
H93 H 1.2699 -0.0301 0.2803 0.081 Uiso 1 1 calc R
C94 C 1.2486(4) 0.0723(4) 0.3122(3) 0.0588(17) Uani 1 1 d .
H94 H 1.2303 0.0769 0.2779 0.071 Uiso 1 1 calc R
C95 C 1.3266(5) -0.0674(6) 0.3661(5) 0.088(3) Uani 1 1 d .
C96 C 1.0751(4) 0.1594(4) 0.5032(3) 0.0607(18) Uani 1 1 d .
H96 H 1.0764 0.1914 0.5392 0.073 Uiso 1 1 calc R
C97 C 1.1333(4) 0.1257(4) 0.4832(3) 0.0627(18) Uani 1 1 d .
H97 H 1.1794 0.1311 0.5033 0.075 Uiso 1 1 calc R
C98 C 1.1084(4) 0.0816(4) 0.4262(3) 0.0635(18) Uani 1 1 d .
H98 H 1.1356 0.0537 0.4021 0.076 Uiso 1 1 calc R
C99 C 1.0355(4) 0.0881(4) 0.4132(3) 0.0680(19) Uani 1 1 d .
H99 H 1.006 0.064 0.3789 0.082 Uiso 1 1 calc R
C100 C 0.6738(3) 0.2572(4) -0.0384(2) 0.0580(19) Uani 1 1 d .
H100 H 0.6266 0.2469 -0.0568 0.07 Uiso 1 1 calc R
C101 C 0.7180(3) 0.2881(3) 0.1258(2) 0.0382(12) Uani 1 1 d .
C102 C 0.7366(3) 0.3596(3) 0.1319(2) 0.0356(11) Uani 1 1 d .
C103 C 0.6760(3) 0.3842(3) 0.1065(2) 0.0391(12) Uani 1 1 d .
C104 C 0.6202(3) 0.3278(3) 0.0859(2) 0.0368(12) Uani 1 1 d .
C105 C 0.6449(3) 0.2682(3) 0.0978(2) 0.0372(12) Uani 1 1 d .
C106 C 0.7566(3) 0.2507(3) 0.1625(2) 0.0381(12) Uani 1 1 d .
C107 C 0.7968(3) 0.4075(3) 0.1757(2) 0.0406(13) Uani 1 1 d .
C108 C 0.6629(3) 0.4615(3) 0.1212(2) 0.0378(12) Uani 1 1 d .
C109 C 0.5402(3) 0.3381(3) 0.0733(2) 0.0404(12) Uani 1 1 d .
C110 C 0.5989(3) 0.2078(3) 0.0988(2) 0.0396(12) Uani 1 1 d .
C111 C 0.7909(3) 0.3083(3) 0.2181(2) 0.0403(13) Uani 1 1 d .
C112 C 0.8080(3) 0.3772(3) 0.2245(2) 0.0393(12) Uani 1 1 d .
C113 C 0.7640(3) 0.4763(3) 0.2044(2) 0.0429(13) Uani 1 1 d .
C114 C 0.7058(3) 0.4999(3) 0.1805(2) 0.0450(13) Uani 1 1 d .
C115 C 0.5872(3) 0.4671(3) 0.1327(2) 0.0403(12) Uani 1 1 d .
C116 C 0.5333(3) 0.4132(3) 0.1118(2) 0.0416(13) Uani 1 1 d .
C117 C 0.5030(3) 0.2941(3) 0.1017(2) 0.0427(13) Uani 1 1 d .
C118 C 0.5282(3) 0.2373(3) 0.1131(2) 0.0435(13) Uani 1 1 d .
C119 C 0.6285(3) 0.1952(3) 0.1547(2) 0.0422(13) Uani 1 1 d .
C120 C 0.6975(3) 0.2143(3) 0.1822(2) 0.0420(12) Uani 1 1 d .
C121 C 0.7134(3) 0.2345(4) 0.2426(2) 0.0466(14) Uani 1 1 d .
C122 C 0.7707(3) 0.2928(3) 0.2643(2) 0.0446(13) Uani 1 1 d .
C123 C 0.8055(3) 0.4314(3) 0.2764(2) 0.0440(13) Uani 1 1 d .
C124 C 0.7796(3) 0.4933(3) 0.2649(2) 0.0455(14) Uani 1 1 d .
C125 C 0.6606(3) 0.5409(3) 0.2156(3) 0.0455(13) Uani 1 1 d .
C126 C 0.5877(3) 0.5211(3) 0.1864(2) 0.0462(14) Uani 1 1 d .
C127 C 0.4781(3) 0.4112(3) 0.1444(2) 0.0428(13) Uani 1 1 d .
C128 C 0.4598(3) 0.3381(3) 0.1377(2) 0.0435(13) Uani 1 1 d .
C129 C 0.5120(3) 0.2217(3) 0.1609(2) 0.0462(14) Uani 1 1 d .
C130 C 0.5732(3) 0.1963(3) 0.1856(2) 0.0451(13) Uani 1 1 d .
C131 C 0.6605(3) 0.2326(4) 0.2730(2) 0.0479(14) Uani 1 1 d .
C132 C 0.7707(3) 0.3445(4) 0.3160(2) 0.0477(14) Uani 1 1 d .
C133 C 0.7893(3) 0.4160(4) 0.3225(2) 0.0513(16) Uani 1 1 d .
C134 C 0.7367(3) 0.5351(3) 0.2992(2) 0.0499(15) Uani 1 1 d .
C135 C 0.6759(3) 0.5595(3) 0.2737(3) 0.0506(15) Uani 1 1 d .
C136 C 0.5323(3) 0.5195(3) 0.2168(3) 0.0485(14) Uani 1 1 d .
C137 C 0.4766(3) 0.4636(3) 0.1948(2) 0.0445(13) Uani 1 1 d .
C138 C 0.4404(3) 0.3209(4) 0.1824(2) 0.0452(14) Uani 1 1 d .
C139 C 0.4667(3) 0.2624(4) 0.1943(3) 0.0481(14) Uani 1 1 d .
C140 C 0.5887(3) 0.2131(4) 0.2444(3) 0.0523(15) Uani 1 1 d .
C141 C 0.6612(3) 0.2871(4) 0.3263(2) 0.0536(16) Uani 1 1 d .
C142 C 0.7147(3) 0.3419(4) 0.3469(2) 0.0536(17) Uani 1 1 d .
C143 C 0.7451(3) 0.4592(4) 0.3577(2) 0.0560(18) Uani 1 1 d .
C144 C 0.7195(3) 0.5176(4) 0.3457(2) 0.0539(16) Uani 1 1 d .
C145 C 0.6194(3) 0.5587(4) 0.3057(3) 0.0531(16) Uani 1 1 d .
C146 C 0.5497(3) 0.5390(4) 0.2767(3) 0.0511(15) Uani 1 1 d .
C147 C 0.4579(3) 0.4470(4) 0.2417(3) 0.0531(16) Uani 1 1 d .
C148 C 0.4400(3) 0.3766(4) 0.2359(2) 0.0463(14) Uani 1 1 d .
C149 C 0.4833(3) 0.2802(4) 0.2546(3) 0.0517(15) Uani 1 1 d .
C150 C 0.5430(3) 0.2557(4) 0.2799(3) 0.0515(15) Uani 1 1 d .
C151 C 0.5878(3) 0.3011(4) 0.3298(2) 0.0524(16) Uani 1 1 d .
C152 C 0.6988(3) 0.4134(4) 0.3726(2) 0.0565(17) Uani 1 1 d .
C153 C 0.6456(3) 0.5330(4) 0.3498(2) 0.0540(16) Uani 1 1 d .
C154 C 0.5029(3) 0.4928(4) 0.2925(2) 0.0520(16) Uani 1 1 d .
C155 C 0.4661(3) 0.3501(4) 0.2801(2) 0.0517(16) Uani 1 1 d .
C156 C 0.5721(3) 0.3702(4) 0.3550(2) 0.0570(18) Uani 1 1 d .
C157 C 0.6278(3) 0.4283(4) 0.3766(2) 0.0590(18) Uani 1 1 d .
C158 C 0.6021(3) 0.4884(4) 0.3650(2) 0.0561(17) Uani 1 1 d .
C159 C 0.5278(3) 0.4683(4) 0.3353(3) 0.0600(19) Uani 1 1 d .
C160 C 0.5094(3) 0.3955(4) 0.3293(3) 0.0580(18) Uani 1 1 d .
C161 C 0.8063(3) 0.1981(3) 0.1343(2) 0.0412(12) Uani 1 1 d .
C162 C 0.8777(3) 0.2072(4) 0.1532(3) 0.0558(17) Uani 1 1 d .
H162 H 0.8972 0.2449 0.1854 0.067 Uiso 1 1 calc R
C163 C 0.9227(3) 0.1605(4) 0.1247(3) 0.0607(19) Uani 1 1 d .
H163 H 0.9716 0.1684 0.1377 0.073 Uiso 1 1 calc R
C164 C 0.8955(3) 0.1041(4) 0.0783(2) 0.0526(16) Uani 1 1 d .
C165 C 0.8211(3) 0.0925(4) 0.0596(3) 0.0563(16) Uani 1 1 d .
H165 H 0.8012 0.0532 0.0289 0.068 Uiso 1 1 calc R
C166 C 0.7783(3) 0.1404(4) 0.0876(3) 0.0554(16) Uani 1 1 d .
H166 H 0.7294 0.1334 0.0746 0.066 Uiso 1 1 calc R
C167 C 0.9416(3) 0.0565(4) 0.0455(3) 0.0621(19) Uani 1 1 d .
C168 C 0.8675(3) 0.4193(3) 0.1576(2) 0.0376(12) Uani 1 1 d .
C169 C 0.8966(3) 0.3618(4) 0.1256(3) 0.0484(14) Uani 1 1 d .
H169 H 0.871 0.3176 0.1128 0.058 Uiso 1 1 calc R
C170 C 0.9630(3) 0.3686(4) 0.1124(2) 0.0482(14) Uani 1 1 d .
H170 H 0.9821 0.3291 0.091 0.058 Uiso 1 1 calc R
C171 C 1.0015(3) 0.4346(4) 0.1310(2) 0.0456(14) Uani 1 1 d .
C172 C 0.9730(3) 0.4919(4) 0.1634(2) 0.0479(14) Uani 1 1 d .
H172 H 0.9991 0.5359 0.1765 0.058 Uiso 1 1 calc R
C173 C 0.9062(3) 0.4855(4) 0.1770(2) 0.0451(13) Uani 1 1 d .
H173 H 0.8875 0.5248 0.1988 0.054 Uiso 1 1 calc R
C174 C 1.0735(3) 0.4431(5) 0.1173(3) 0.0591(18) Uani 1 1 d .
C175 C 0.6803(3) 0.4978(3) 0.0803(2) 0.0422(13) Uani 1 1 d .
C176 C 0.7462(3) 0.4952(4) 0.0641(3) 0.0483(14) Uani 1 1 d .
H176 H 0.7796 0.4694 0.077 0.058 Uiso 1 1 calc R
C177 C 0.7634(3) 0.5305(4) 0.0289(3) 0.0547(16) Uani 1 1 d .
H177 H 0.8082 0.5289 0.0191 0.066 Uiso 1 1 calc R
C178 C 0.7135(3) 0.5680(4) 0.0086(3) 0.0516(15) Uani 1 1 d .
C179 C 0.6462(3) 0.5697(4) 0.0239(3) 0.0528(16) Uani 1 1 d .
H179 H 0.6123 0.5943 0.0102 0.063 Uiso 1 1 calc R
C180 C 0.6299(3) 0.5351(3) 0.0592(3) 0.0488(14) Uani 1 1 d .
H180 H 0.5851 0.5367 0.0692 0.059 Uiso 1 1 calc R
C181 C 0.7327(4) 0.6101(4) -0.0250(3) 0.0632(19) Uani 1 1 d .
C182 C 0.5100(3) 0.3248(3) 0.0118(2) 0.0417(13) Uani 1 1 d .
C183 C 0.5408(3) 0.3632(4) -0.0158(3) 0.0514(15) Uani 1 1 d .
H183 H 0.5785 0.3975 0.0037 0.062 Uiso 1 1 calc R
C184 C 0.5161(3) 0.3511(4) -0.0721(2) 0.0516(15) Uani 1 1 d .
H184 H 0.5373 0.3771 -0.0904 0.062 Uiso 1 1 calc R
C185 C 0.4592(3) 0.3000(4) -0.1015(2) 0.0477(14) Uani 1 1 d .
C186 C 0.4268(3) 0.2631(4) -0.0738(3) 0.0527(16) Uani 1 1 d .
H186 H 0.3881 0.23 -0.0931 0.063 Uiso 1 1 calc R
C187 C 0.4512(3) 0.2749(4) -0.0175(2) 0.0512(15) Uani 1 1 d .
H187 H 0.4289 0.2499 0.0009 0.061 Uiso 1 1 calc R
C188 C 0.4349(4) 0.2872(4) -0.1620(3) 0.0589(18) Uani 1 1 d .
C189 C 0.5851(3) 0.1419(3) 0.0462(2) 0.0423(13) Uani 1 1 d .
C190 C 0.5587(3) 0.1477(4) -0.0047(3) 0.0524(15) Uani 1 1 d .
H190 H 0.5475 0.1915 -0.006 0.063 Uiso 1 1 calc R
C191 C 0.5483(3) 0.0909(4) -0.0538(3) 0.0588(17) Uani 1 1 d .
H191 H 0.5296 0.0965 -0.0876 0.071 Uiso 1 1 calc R
C192 C 0.5656(4) 0.0253(4) -0.0532(3) 0.0602(17) Uani 1 1 d .
C193 C 0.5900(4) 0.0169(4) -0.0012(3) 0.0600(17) Uani 1 1 d .
H193 H 0.6001 -0.0272 0 0.072 Uiso 1 1 calc R
C194 C 0.5989(3) 0.0742(4) 0.0478(3) 0.0510(15) Uani 1 1 d .
H194 H 0.614 0.0684 0.0822 0.061 Uiso 1 1 calc R
C195 C 0.5616(4) -0.0341(4) -0.1063(3) 0.070(2) Uani 1 1 d .
C196 C 0.7155(3) 0.2091(4) -0.0200(3) 0.0615(19) Uani 1 1 d .
H196 H 0.701 0.1629 -0.0241 0.074 Uiso 1 1 calc R
C197 C 0.7849(3) 0.2471(4) 0.0061(2) 0.0544(17) Uani 1 1 d .
H197 H 0.8236 0.2295 0.0221 0.065 Uiso 1 1 calc R
C198 C 0.7838(3) 0.3158(4) 0.0034(2) 0.0526(16) Uani 1 1 d .
H198 H 0.8218 0.3509 0.0174 0.063 Uiso 1 1 calc R
C199 C 0.7148(3) 0.3225(4) -0.0244(2) 0.0542(16) Uani 1 1 d .
H199 H 0.6998 0.3622 -0.0319 0.065 Uiso 1 1 calc R
C200 C 1.0138(4) 0.1369(4) 0.4600(3) 0.0625(18) Uani 1 1 d .
H200 H 0.9685 0.1515 0.4621 0.075 Uiso 1 1 calc R
C201 C 0.4792(5) -0.0908(6) -0.2984(4) 0.096(3) Uiso 1 1 d .
H20A H 0.4329 -0.1158 -0.3032 0.115 Uiso 1 1 calc R
H20B H 0.4738 -0.041 -0.2892 0.115 Uiso 1 1 calc R
C202 C 0.5079(6) -0.1162(7) -0.3481(5) 0.117(4) Uiso 1 1 d .
H20C H 0.5273 -0.0772 -0.3572 0.141 Uiso 1 1 calc R
H20D H 0.4711 -0.144 -0.3792 0.141 Uiso 1 1 calc R
C203 C 0.5641(5) -0.1597(6) -0.3379(4) 0.094(3) Uiso 1 1 d .
H20E H 0.5456 -0.2087 -0.3492 0.113 Uiso 1 1 calc R
H20F H 0.6024 -0.156 -0.3578 0.113 Uiso 1 1 calc R
C204 C 0.5874(5) -0.1309(5) -0.2795(4) 0.086(2) Uiso 1 1 d .
H20G H 0.6261 -0.0941 -0.2705 0.104 Uiso 1 1 calc R
H20H H 0.6042 -0.167 -0.265 0.104 Uiso 1 1 calc R
C205 C 0.8463(9) 0.2049(10) 0.7536(7) 0.166(6) Uiso 1 1 d .
H20I H 0.7988 0.1892 0.7317 0.199 Uiso 1 1 calc R
H20J H 0.8795 0.1737 0.7359 0.199 Uiso 1 1 calc R
C206 C 0.8491(11) 0.2089(12) 0.8127(9) 0.197(8) Uiso 1 1 d .
H20K H 0.8013 0.1982 0.818 0.236 Uiso 1 1 calc R
H20L H 0.8778 0.1733 0.8196 0.236 Uiso 1 1 calc R
C207 C 0.8769(11) 0.2741(12) 0.8518(9) 0.196(8) Uiso 1 1 d .
H20M H 0.9154 0.2688 0.8791 0.235 Uiso 1 1 calc R
H20N H 0.8403 0.2971 0.8714 0.235 Uiso 1 1 calc R
C208 C 0.9036(7) 0.3162(7) 0.8195(5) 0.120(4) Uiso 1 1 d .
H20O H 0.8913 0.3642 0.8331 0.145 Uiso 1 1 calc R
H20P H 0.955 0.3172 0.8228 0.145 Uiso 1 1 calc R
C209 C 0.6966(8) 0.8190(8) -0.0380(6) 0.143(5) Uiso 1 1 d .
H20Q H 0.7085 0.8287 0.0022 0.171 Uiso 1 1 calc R
H20R H 0.6462 0.8226 -0.0481 0.171 Uiso 1 1 calc R
C210 C 0.7415(8) 0.8691(9) -0.0556(7) 0.147(5) Uiso 1 1 d .
H21A H 0.7894 0.8801 -0.0338 0.176 Uiso 1 1 calc R
H21B H 0.7198 0.9124 -0.0524 0.176 Uiso 1 1 calc R
C211 C 0.7409(11) 0.8234(11) -0.1191(9) 0.203(8) Uiso 1 1 d .
H21C H 0.6974 0.8258 -0.1432 0.244 Uiso 1 1 calc R
H21D H 0.7815 0.8379 -0.1325 0.244 Uiso 1 1 calc R
C212 C 0.7454(6) 0.7501(7) -0.1156(5) 0.111(3) Uiso 1 1 d .
H21E H 0.7192 0.7151 -0.1497 0.133 Uiso 1 1 calc R
H21F H 0.7946 0.7399 -0.1108 0.133 Uiso 1 1 calc R
C213 C 0.5668(12) 0.0188(13) 0.4357(9) 0.211(8) Uiso 1 1 d .
H21G H 0.5207 0.0356 0.429 0.253 Uiso 1 1 calc R
H21H H 0.5961 0.0516 0.4695 0.253 Uiso 1 1 calc R
C214 C 0.5606(13) -0.0651(14) 0.4363(11) 0.239(10) Uiso 1 1 d .
H21I H 0.5497 -0.0693 0.4708 0.287 Uiso 1 1 calc R
H21J H 0.5304 -0.0989 0.4035 0.287 Uiso 1 1 calc R
C215 C 0.6415(19) -0.0620(19) 0.4333(14) 0.323(16) Uiso 1 1 d .
H21K H 0.6647 -0.1014 0.439 0.387 Uiso 1 1 calc R
H21L H 0.6685 -0.0174 0.4565 0.387 Uiso 1 1 calc R
C216 C 0.6172(12) -0.0698(13) 0.3685(10) 0.216(9) Uiso 1 1 d .
H21M H 0.6554 -0.0782 0.347 0.26 Uiso 1 1 calc R
H21N H 0.5757 -0.1033 0.3493 0.26 Uiso 1 1 calc R
C217 C 0.7695(8) -0.2624(9) 0.1461(6) 0.140(5) Uiso 1 1 d .
H21O H 0.7295 -0.2789 0.1151 0.168 Uiso 1 1 calc R
H21P H 0.7596 -0.218 0.172 0.168 Uiso 1 1 calc R
C218 C 0.7765(8) -0.3112(10) 0.1735(7) 0.163(6) Uiso 1 1 d .
H21Q H 0.7457 -0.3546 0.1538 0.196 Uiso 1 1 calc R
H21R H 0.7705 -0.2923 0.2123 0.196 Uiso 1 1 calc R
C219 C 0.8651(8) -0.3193(10) 0.1661(7) 0.158(5) Uiso 1 1 d .
H21S H 0.8961 -0.2915 0.201 0.19 Uiso 1 1 calc R
H21T H 0.8745 -0.3681 0.1575 0.19 Uiso 1 1 calc R
C220 C 0.8783(10) -0.2972(10) 0.1254(8) 0.171(6) Uiso 1 1 d .
H22A H 0.871 -0.3356 0.0897 0.205 Uiso 1 1 calc R
H22B H 0.9264 -0.2746 0.1335 0.205 Uiso 1 1 calc R
C221 C 1.0516(8) 0.5450(9) 0.0139(7) 0.137(5) Uiso 1 1 d .
C222 C 1.0631(13) 0.5149(15) -0.0235(11) 0.206(9) Uiso 1 1 d .
C223 C 0.7433(9) 0.4002(10) -0.1296(7) 0.172(6) Uiso 1 1 d .
H22C H 0.7605 0.3555 -0.1305 0.206 Uiso 1 1 calc R
H22D H 0.7768 0.438 -0.1027 0.206 Uiso 1 1 calc R
C224 C 0.7338(10) 0.4068(10) -0.1886(8) 0.176(6) Uiso 1 1 d .
H22E H 0.7794 0.4168 -0.198 0.211 Uiso 1 1 calc R
H22F H 0.7091 0.3642 -0.2172 0.211 Uiso 1 1 calc R
C225 C 0.6921(8) 0.4645(9) -0.1824(7) 0.156(5) Uiso 1 1 d .
H22G H 0.6692 0.4661 -0.2184 0.187 Uiso 1 1 calc R
H22H H 0.7199 0.5091 -0.1606 0.187 Uiso 1 1 calc R
C226 C 0.6330(8) 0.4421(9) -0.1471(6) 0.142(5) Uiso 1 1 d .
H22I H 0.6162 0.4835 -0.1224 0.171 Uiso 1 1 calc R
H22J H 0.5925 0.4117 -0.1728 0.171 Uiso 1 1 calc R
C227 C 0.8507(10) 0.9671(11) -0.1512(8) 0.179(7) Uiso 1 1 d .
H22K H 0.8609 0.9549 -0.1175 0.215 Uiso 1 1 calc R
H22L H 0.8801 0.9421 -0.1774 0.215 Uiso 1 1 calc R
C228 C 0.8632(12) 1.0407(13) -0.1383(10) 0.207(8) Uiso 1 1 d .
H22M H 0.8615 1.0518 -0.1724 0.249 Uiso 1 1 calc R
H22N H 0.9097 1.0584 -0.1148 0.249 Uiso 1 1 calc R
C229 C 0.8082(13) 1.0716(14) -0.1091(10) 0.228(9) Uiso 1 1 d .
H22O H 0.7975 1.116 -0.1136 0.274 Uiso 1 1 calc R
H22P H 0.8181 1.0771 -0.0695 0.274 Uiso 1 1 calc R
C230 C 0.7503(14) 1.0107(15) -0.1435(11) 0.237(10) Uiso 1 1 d .
H23A H 0.724 0.9986 -0.118 0.285 Uiso 1 1 calc R
H23B H 0.7171 1.0269 -0.1682 0.285 Uiso 1 1 calc R
C231 C 1.5195(8) 0.3909(9) 0.5601(7) 0.147(5) Uiso 1 1 d .
H23C H 1.4949 0.3984 0.5916 0.177 Uiso 1 1 calc R
H23D H 1.5698 0.4036 0.5755 0.177 Uiso 1 1 calc R
C232 C 1.4980(7) 0.4366(8) 0.5343(6) 0.126(4) Uiso 1 1 d .
H23E H 1.5189 0.4843 0.5558 0.152 Uiso 1 1 calc R
H23F H 1.4465 0.4357 0.5273 0.152 Uiso 1 1 calc R
C233 C 1.5263(9) 0.4074(10) 0.4804(7) 0.159(6) Uiso 1 1 d .
H23G H 1.4951 0.4122 0.4484 0.191 Uiso 1 1 calc R
H23H H 1.5742 0.4277 0.4832 0.191 Uiso 1 1 calc R
C234 C 1.5245(11) 0.3461(12) 0.4795(9) 0.200(8) Uiso 1 1 d .
H23I H 1.5699 0.3304 0.4708 0.24 Uiso 1 1 calc R
H23J H 1.4888 0.3194 0.4472 0.24 Uiso 1 1 calc R
C235 C 1.1157(13) -0.1065(13) 0.3925(10) 0.214(9) Uiso 1 1 d .
H23K H 1.1103 -0.1561 0.37 0.256 Uiso 1 1 calc R
H23L H 1.0931 -0.0799 0.3704 0.256 Uiso 1 1 calc R
C236 C 1.0885(11) -0.0927(12) 0.4475(9) 0.191(7) Uiso 1 1 d .
H23M H 1.0717 -0.0464 0.4594 0.23 Uiso 1 1 calc R
H23N H 1.0493 -0.1276 0.4427 0.23 Uiso 1 1 calc R
C237 C 1.1486(13) -0.0972(14) 0.4897(10) 0.225(9) Uiso 1 1 d .
H23O H 1.1415 -0.073 0.5277 0.27 Uiso 1 1 calc R
H23P H 1.1568 -0.1457 0.4851 0.27 Uiso 1 1 calc R
C238 C 1.2061(13) -0.0607(14) 0.4749(11) 0.234(10) Uiso 1 1 d .
H23Q H 1.2519 -0.0767 0.4844 0.281 Uiso 1 1 calc R
H23R H 1.2086 -0.01 0.4928 0.281 Uiso 1 1 calc R
C239 C 1.0645(16) 0.1971(15) 0.0353(12) 0.241(10) Uiso 1 1 d .
C240 C 1.0872(16) 0.1981(17) -0.0206(13) 0.258(12) Uiso 1 1 d .
C241 C 1.039(3) 0.240(3) -0.034(2) 0.41(2) Uiso 1 1 d .
C242 C 0.9604(17) 0.2150(17) -0.0288(14) 0.267(12) Uiso 1 1 d .
C243 C 1.3905(14) -0.2509(15) 0.3569(12) 0.233(10) Uiso 1 1 d .
C244 C 1.307(2) -0.268(2) 0.3530(15) 0.313(15) Uiso 1 1 d .
C245 C 1.3212(17) -0.2683(19) 0.4339(14) 0.302(14) Uiso 1 1 d .
O1 O 0.9795(5) -0.1556(4) 0.2035(4) 0.131(3) Uani 1 1 d .
O2 O 0.8830(4) -0.1169(4) 0.1618(4) 0.133(3) Uani 1 1 d .
H2 H 0.8671 -0.1585 0.1486 0.2 Uiso 1 1 calc R
O3 O 0.7088(4) 0.0787(5) 0.3753(4) 0.132(3) Uani 1 1 d .
H3 H 0.6711 0.0626 0.38 0.197 Uiso 1 1 calc R
O4 O 0.6770(4) 0.1805(5) 0.4289(4) 0.132(3) Uani 1 1 d .
O5 O 0.9212(3) 0.2924(3) 0.6760(2) 0.0742(15) Uani 1 1 d .
H5 H 0.9091 0.29 0.7046 0.111 Uiso 1 1 calc R
O6 O 1.0171(3) 0.3540(3) 0.73626(19) 0.0747(15) Uani 1 1 d .
O7 O 1.3288(4) 0.2359(4) 0.7108(2) 0.111(3) Uani 1 1 d .
O8 O 1.4332(4) 0.2747(5) 0.7006(3) 0.150(4) Uani 1 1 d .
H8 H 1.4458 0.2683 0.7304 0.224 Uiso 1 1 calc R
O9 O 1.3609(4) -0.0676(4) 0.4122(3) 0.107(2) Uani 1 1 d .
H9 H 1.372 -0.1073 0.4087 0.161 Uiso 1 1 calc R
O10 O 1.3116(5) -0.1206(4) 0.3233(3) 0.113(3) Uani 1 1 d .
O11 O 0.9146(3) 0.0081(3) 0.0009(3) 0.091(2) Uani 1 1 d .
O12 O 1.0064(3) 0.0658(4) 0.0661(2) 0.097(2) Uani 1 1 d .
H12 H 1.0276 0.0372 0.045 0.146 Uiso 1 1 calc R
O13 O 1.0954(3) 0.3840(3) 0.0872(2) 0.0743(15) Uani 1 1 d .
O14 O 1.1082(3) 0.5005(4) 0.1323(3) 0.0868(18) Uani 1 1 d .
H14 H 1.1463 0.4956 0.1214 0.13 Uiso 1 1 calc R
O15 O 0.7904(3) 0.6099(4) -0.0394(3) 0.0863(18) Uani 1 1 d .
O16 O 0.6829(3) 0.6448(4) -0.0389(3) 0.093(2) Uani 1 1 d .
H16 H 0.6968 0.6669 -0.0576 0.139 Uiso 1 1 calc R
O17 O 0.4651(3) 0.3222(3) -0.1853(2) 0.0830(17) Uani 1 1 d .
H17 H 0.4463 0.3101 -0.2185 0.125 Uiso 1 1 calc R
O18 O 0.3838(3) 0.2384(3) -0.1884(2) 0.0815(17) Uani 1 1 d .
O19 O 0.5272(4) -0.0228(4) -0.1507(3) 0.108(2) Uani 1 1 d .
H19 H 0.5265 -0.0576 -0.1788 0.162 Uiso 1 1 calc R
O20 O 0.5871(4) -0.0882(3) -0.1100(3) 0.099(2) Uani 1 1 d .
O101 O 0.5279(4) -0.1024(4) -0.2550(3) 0.103(2) Uiso 1 1 d .
O102 O 0.8679(4) 0.2797(4) 0.7608(3) 0.106(2) Uiso 1 1 d .
O103 O 0.7160(4) 0.7489(4) -0.0698(3) 0.111(2) Uiso 1 1 d .
O104 O 0.6017(6) 0.0028(7) 0.3878(5) 0.160(4) Uiso 1 1 d .
O105 O 0.8306(6) -0.2517(7) 0.1258(5) 0.169(4) Uiso 1 1 d .
O106 O 0.9757(8) 0.5495(9) 0.0311(6) 0.203(5) Uiso 1 1 d .
O107 O 0.6743(6) 0.4048(6) -0.1150(5) 0.160(4) Uiso 1 1 d .
O108 O 0.7766(9) 0.9499(10) -0.1760(7) 0.229(6) Uiso 1 1 d .
O109 O 1.5101(7) 0.3190(8) 0.5294(6) 0.183(4) Uiso 1 1 d .
O110 O 1.1822(12) -0.0825(12) 0.4141(10) 0.282(8) Uiso 1 1 d .
O111 O 0.9873(11) 0.1986(10) 0.0207(9) 0.263(7) Uiso 1 1 d .
O112 O 1.3928(9) -0.1956(10) 0.4150(8) 0.243(6) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C98 Fe1 C99 40.1(3) . .
C98 Fe1 C96 67.7(3) . .
C99 Fe1 C96 67.2(3) . .
C98 Fe1 C200 68.3(3) . .
C99 Fe1 C200 40.3(3) . .
C96 Fe1 C200 40.5(3) . .
C98 Fe1 C97 40.7(3) . .
C99 Fe1 C97 67.5(3) . .
C96 Fe1 C97 40.0(3) . .
C200 Fe1 C97 68.2(3) . .
C98 Fe1 C3 168.1(3) . .
C99 Fe1 C3 151.0(3) . .
C96 Fe1 C3 110.0(3) . .
C200 Fe1 C3 118.2(3) . .
C97 Fe1 C3 130.1(3) . .
C98 Fe1 C5 108.3(3) . .
C99 Fe1 C5 129.3(3) . .
C96 Fe1 C5 151.1(3) . .
C200 Fe1 C5 167.1(3) . .
C97 Fe1 C5 118.0(3) . .
C3 Fe1 C5 67.6(2) . .
C98 Fe1 C1 117.8(3) . .
C99 Fe1 C1 109.5(3) . .
C96 Fe1 C1 168.1(3) . .
C200 Fe1 C1 129.6(2) . .
C97 Fe1 C1 150.8(3) . .
C3 Fe1 C1 66.9(2) . .
C5 Fe1 C1 39.8(2) . .
C98 Fe1 C4 129.0(3) . .
C99 Fe1 C4 167.1(3) . .
C96 Fe1 C4 118.4(3) . .
C200 Fe1 C4 151.2(3) . .
C97 Fe1 C4 108.5(3) . .
C3 Fe1 C4 40.8(2) . .
C5 Fe1 C4 40.4(2) . .
C1 Fe1 C4 67.5(2) . .
C98 Fe1 C2 150.7(3) . .
C99 Fe1 C2 118.6(3) . .
C96 Fe1 C2 130.1(3) . .
C200 Fe1 C2 108.8(3) . .
C97 Fe1 C2 167.5(3) . .
C3 Fe1 C2 39.6(2) . .
C5 Fe1 C2 67.6(2) . .
C1 Fe1 C2 40.3(2) . .
C4 Fe1 C2 67.9(2) . .
C100 Fe2 C198 67.2(3) . .
C100 Fe2 C197 67.7(2) . .
C198 Fe2 C197 40.0(3) . .
C100 Fe2 C104 109.5(2) . .
C198 Fe2 C104 151.3(3) . .
C197 Fe2 C104 167.7(3) . .
C100 Fe2 C103 130.1(2) . .
C198 Fe2 C103 118.5(3) . .
C197 Fe2 C103 150.6(2) . .
C104 Fe2 C103 40.3(2) . .
C100 Fe2 C101 150.5(3) . .
C198 Fe2 C101 130.2(2) . .
C197 Fe2 C101 109.0(2) . .
C104 Fe2 C101 67.14(19) . .
C103 Fe2 C101 67.6(2) . .
C100 Fe2 C196 40.6(3) . .
C198 Fe2 C196 68.0(3) . .
C197 Fe2 C196 40.8(3) . .
C104 Fe2 C196 129.3(3) . .
C103 Fe2 C196 167.8(2) . .
C101 Fe2 C196 117.1(3) . .
C100 Fe2 C199 39.9(3) . .
C198 Fe2 C199 40.4(2) . .
C197 Fe2 C199 67.9(3) . .
C104 Fe2 C199 118.3(2) . .
C103 Fe2 C199 109.3(3) . .
C101 Fe2 C199 168.4(3) . .
C196 Fe2 C199 68.4(3) . .
C100 Fe2 C102 168.2(3) . .
C198 Fe2 C102 109.8(2) . .
C197 Fe2 C102 117.9(2) . .
C104 Fe2 C102 67.27(19) . .
C103 Fe2 C102 40.2(2) . .
C101 Fe2 C102 40.1(2) . .
C196 Fe2 C102 150.2(2) . .
C199 Fe2 C102 130.4(3) . .
C100 Fe2 C105 117.8(3) . .
C198 Fe2 C105 168.0(2) . .
C197 Fe2 C105 129.8(3) . .
C104 Fe2 C105 39.7(2) . .
C103 Fe2 C105 67.6(2) . .
C101 Fe2 C105 40.4(2) . .
C196 Fe2 C105 108.0(3) . .
C199 Fe2 C105 150.1(2) . .
C102 Fe2 C105 67.6(2) . .
C5 C1 C2 108.7(5) . .
C5 C1 C6 124.1(5) . .
C2 C1 C6 124.3(5) . .
C5 C1 Fe1 69.9(3) . .
C2 C1 Fe1 69.9(3) . .
C6 C1 Fe1 141.5(4) . .
C3 C2 C1 107.4(4) . .
C3 C2 C7 124.3(5) . .
C1 C2 C7 124.1(5) . .
C3 C2 Fe1 69.7(3) . .
C1 C2 Fe1 69.8(3) . .
C7 C2 Fe1 143.9(4) . .
C2 C3 C4 109.3(5) . .
C2 C3 C8 125.0(5) . .
C4 C3 C8 121.9(5) . .
C2 C3 Fe1 70.7(3) . .
C4 C3 Fe1 70.0(4) . .
C8 C3 Fe1 143.1(4) . .
C5 C4 C3 106.3(4) . .
C5 C4 C9 124.2(5) . .
C3 C4 C9 124.9(5) . .
C5 C4 Fe1 69.6(3) . .
C3 C4 Fe1 69.2(3) . .
C9 C4 Fe1 144.8(4) . .
C1 C5 C4 108.3(5) . .
C1 C5 C10 124.8(5) . .
C4 C5 C10 122.9(5) . .
C1 C5 Fe1 70.3(3) . .
C4 C5 Fe1 70.0(3) . .
C10 C5 Fe1 143.5(4) . .
C1 C6 C61 118.9(5) . .
C1 C6 C20 105.4(5) . .
C61 C6 C20 111.4(5) . .
C1 C6 C11 105.7(5) . .
C61 C6 C11 114.1(5) . .
C20 C6 C11 99.2(5) . .
C2 C7 C13 106.8(4) . .
C2 C7 C68 117.2(5) . .
C13 C7 C68 113.6(5) . .
C2 C7 C12 105.8(4) . .
C13 C7 C12 100.4(5) . .
C68 C7 C12 111.5(4) . .
C75 C8 C3 114.7(5) . .
C75 C8 C15 116.1(4) . .
C3 C8 C15 106.9(4) . .
C75 C8 C14 113.4(4) . .
C3 C8 C14 104.9(4) . .
C15 C8 C14 99.0(4) . .
C4 C9 C17 106.5(4) . .
C4 C9 C16 106.5(4) . .
C17 C9 C16 100.3(5) . .
C4 C9 C82 119.0(5) . .
C17 C9 C82 113.9(4) . .
C16 C9 C82 108.8(5) . .
C5 C10 C18 107.8(5) . .
C5 C10 C19 106.5(4) . .
C18 C10 C19 101.3(5) . .
C5 C10 C89 115.1(5) . .
C18 C10 C89 112.0(4) . .
C19 C10 C89 113.2(5) . .
C12 C11 C22 121.0(6) . .
C12 C11 C6 122.8(5) . .
C22 C11 C6 109.4(5) . .
C11 C12 C23 119.4(5) . .
C11 C12 C7 126.3(5) . .
C23 C12 C7 108.7(5) . .
C14 C13 C24 118.4(6) . .
C14 C13 C7 124.7(5) . .
C24 C13 C7 110.3(5) . .
C13 C14 C25 120.6(5) . .
C13 C14 C8 123.8(5) . .
C25 C14 C8 109.4(5) . .
C16 C15 C26 118.6(5) . .
C16 C15 C8 124.1(5) . .
C26 C15 C8 110.4(5) . .
C15 C16 C27 119.9(5) . .
C15 C16 C9 124.8(5) . .
C27 C16 C9 110.0(5) . .
C18 C17 C28 119.3(5) . .
C18 C17 C9 124.4(5) . .
C28 C17 C9 110.0(5) . .
C17 C18 C29 118.4(6) . .
C17 C18 C10 124.4(5) . .
C29 C18 C10 110.7(5) . .
C20 C19 C30 118.7(5) . .
C20 C19 C10 124.9(5) . .
C30 C19 C10 108.9(5) . .
C19 C20 C21 119.6(6) . .
C19 C20 C6 124.2(5) . .
C21 C20 C6 110.3(5) . .
C31 C21 C20 122.2(5) . .
C31 C21 C22 120.2(6) . .
C20 C21 C22 108.1(5) . .
C32 C22 C11 120.7(6) . .
C32 C22 C21 119.6(6) . .
C11 C22 C21 110.0(5) . .
C33 C23 C24 120.1(6) . .
C33 C23 C12 119.8(6) . .
C24 C23 C12 109.0(5) . .
C34 C24 C13 121.4(5) . .
C34 C24 C23 120.6(6) . .
C13 C24 C23 108.3(6) . .
C35 C25 C14 120.6(5) . .
C35 C25 C26 119.4(6) . .
C14 C25 C26 109.9(5) . .
C36 C26 C15 121.5(5) . .
C36 C26 C25 120.7(5) . .
C15 C26 C25 108.2(5) . .
C37 C27 C16 122.0(5) . .
C37 C27 C28 119.2(5) . .
C16 C27 C28 108.7(5) . .
C38 C28 C17 121.3(6) . .
C38 C28 C27 121.3(6) . .
C17 C28 C27 107.8(5) . .
C39 C29 C18 121.7(5) . .
C39 C29 C30 119.8(5) . .
C18 C29 C30 108.0(5) . .
C40 C30 C29 120.5(6) . .
C40 C30 C19 121.4(5) . .
C29 C30 C19 108.7(5) . .
C21 C31 C40 118.2(5) . .
C21 C31 C41 120.2(5) . .
C40 C31 C41 108.3(5) . .
C22 C32 C33 119.2(5) . .
C22 C32 C42 120.4(5) . .
C33 C32 C42 108.4(6) . .
C23 C33 C32 119.7(6) . .
C23 C33 C43 119.0(6) . .
C32 C33 C43 108.5(6) . .
C24 C34 C35 119.6(5) . .
C24 C34 C44 119.4(6) . .
C35 C34 C44 108.1(6) . .
C25 C35 C34 119.3(6) . .
C25 C35 C45 119.8(5) . .
C34 C35 C45 109.3(5) . .
C26 C36 C37 119.6(6) . .
C26 C36 C46 119.6(5) . .
C37 C36 C46 107.7(5) . .
C27 C37 C36 118.2(5) . .
C27 C37 C47 120.7(6) . .
C36 C37 C47 108.4(5) . .
C28 C38 C39 120.2(6) . .
C28 C38 C48 119.5(6) . .
C39 C38 C48 107.7(5) . .
C29 C39 C38 119.0(5) . .
C29 C39 C49 119.8(5) . .
C38 C39 C49 109.5(6) . .
C30 C40 C31 119.6(6) . .
C30 C40 C50 119.4(5) . .
C31 C40 C50 107.9(5) . .
C42 C41 C51 120.1(6) . .
C42 C41 C31 119.8(6) . .
C51 C41 C31 108.0(5) . .
C41 C42 C32 119.7(6) . .
C41 C42 C52 119.1(6) . .
C32 C42 C52 108.6(5) . .
C44 C43 C33 121.2(6) . .
C44 C43 C52 118.8(6) . .
C33 C43 C52 108.4(6) . .
C43 C44 C53 120.0(6) . .
C43 C44 C34 119.8(7) . .
C53 C44 C34 107.2(6) . .
C46 C45 C53 120.8(6) . .
C46 C45 C35 120.5(5) . .
C53 C45 C35 107.3(6) . .
C45 C46 C54 119.7(6) . .
C45 C46 C36 120.0(6) . .
C54 C46 C36 108.3(5) . .
C48 C47 C54 120.4(6) . .
C48 C47 C37 120.0(6) . .
C54 C47 C37 107.7(5) . .
C47 C48 C55 120.6(5) . .
C47 C48 C38 119.3(5) . .
C55 C48 C38 106.9(5) . .
C50 C49 C55 120.6(5) . .
C50 C49 C39 119.8(6) . .
C55 C49 C39 107.3(5) . .
C49 C50 C40 120.6(5) . .
C49 C50 C51 119.2(6) . .
C40 C50 C51 108.2(5) . .
C56 C51 C41 120.2(6) . .
C56 C51 C50 120.5(6) . .
C41 C51 C50 107.6(6) . .
C57 C52 C42 120.7(6) . .
C57 C52 C43 120.9(6) . .
C42 C52 C43 106.0(6) . .
C58 C53 C45 119.0(6) . .
C58 C53 C44 121.1(6) . .
C45 C53 C44 108.1(6) . .
C59 C54 C46 120.3(5) . .
C59 C54 C47 119.1(6) . .
C46 C54 C47 107.9(5) . .
C60 C55 C49 120.5(6) . .
C60 C55 C48 119.1(6) . .
C49 C55 C48 108.7(5) . .
C51 C56 C60 120.7(6) . .
C51 C56 C57 119.2(6) . .
C60 C56 C57 107.7(6) . .
C52 C57 C56 120.6(7) . .
C52 C57 C58 120.9(6) . .
C56 C57 C58 106.8(6) . .
C53 C58 C59 120.9(6) . .
C53 C58 C57 118.2(7) . .
C59 C58 C57 108.5(6) . .
C54 C59 C58 119.3(6) . .
C54 C59 C60 121.0(6) . .
C58 C59 C60 108.1(6) . .
C55 C60 C59 119.8(6) . .
C55 C60 C56 118.4(6) . .
C59 C60 C56 108.8(6) . .
C62 C61 C66 119.9(7) . .
C62 C61 C6 119.6(5) . .
C66 C61 C6 120.4(6) . .
C61 C62 C63 121.2(7) . .
C61 C62 H62 119.4 . .
C63 C62 H62 119.4 . .
C64 C63 C62 118.8(8) . .
C64 C63 H63 120.6 . .
C62 C63 H63 120.6 . .
C65 C64 C63 121.0(8) . .
C65 C64 C67 122.7(9) . .
C63 C64 C67 116.3(9) . .
C64 C65 C66 121.3(7) . .
C64 C65 H65 119.3 . .
C66 C65 H65 119.3 . .
C61 C66 C65 117.7(8) . .
C61 C66 H66 121.1 . .
C65 C66 H66 121.1 . .
O1 C67 O2 128.8(10) . .
O1 C67 C64 121.9(10) . .
O2 C67 C64 109.3(11) . .
C69 C68 C73 119.0(6) . .
C69 C68 C7 119.5(6) . .
C73 C68 C7 121.3(6) . .
C68 C69 C70 121.0(7) . .
C68 C69 H69 119.5 . .
C70 C69 H69 119.5 . .
C71 C70 C69 119.8(8) . .
C71 C70 H70 120.1 . .
C69 C70 H70 120.1 . .
C70 C71 C72 119.5(6) . .
C70 C71 C74 122.5(8) . .
C72 C71 C74 118.0(8) . .
C73 C72 C71 120.3(7) . .
C73 C72 H72 119.8 . .
C71 C72 H72 119.8 . .
C68 C73 C72 120.2(7) . .
C68 C73 H73 119.9 . .
C72 C73 H73 119.9 . .
O4 C74 O3 123.8(9) . .
O4 C74 C71 123.3(11) . .
O3 C74 C71 112.9(9) . .
C76 C75 C80 119.2(5) . .
C76 C75 C8 120.5(5) . .
C80 C75 C8 120.3(5) . .
C77 C76 C75 121.1(6) . .
C77 C76 H76 119.5 . .
C75 C76 H76 119.5 . .
C76 C77 C78 120.7(6) . .
C76 C77 H77 119.7 . .
C78 C77 H77 119.7 . .
C79 C78 C77 118.7(5) . .
C79 C78 C81 119.2(6) . .
C77 C78 C81 122.1(6) . .
C78 C79 C80 121.8(5) . .
C78 C79 H79 119.1 . .
C80 C79 H79 119.1 . .
C75 C80 C79 118.4(6) . .
C75 C80 H80 120.8 . .
C79 C80 H80 120.8 . .
O6 C81 O5 123.7(6) . .
O6 C81 C78 122.8(6) . .
O5 C81 C78 113.4(6) . .
C87 C82 C83 118.5(5) . .
C87 C82 C9 122.0(5) . .
C83 C82 C9 119.3(5) . .
C82 C83 C84 120.9(6) . .
C82 C83 H83 119.6 . .
C84 C83 H83 119.6 . .
C85 C84 C83 119.5(6) . .
C85 C84 H84 120.2 . .
C83 C84 H84 120.2 . .
C86 C85 C84 118.9(5) . .
C86 C85 C88 123.7(7) . .
C84 C85 C88 117.4(7) . .
C85 C86 C87 121.3(6) . .
C85 C86 H86 119.4 . .
C87 C86 H86 119.4 . .
C82 C87 C86 120.7(6) . .
C82 C87 H87 119.6 . .
C86 C87 H87 119.6 . .
O7 C88 O8 123.8(7) . .
O7 C88 C85 120.1(8) . .
O8 C88 C85 116.0(9) . .
C94 C89 C90 120.3(6) . .
C94 C89 C10 122.2(5) . .
C90 C89 C10 117.5(5) . .
C91 C90 C89 118.2(7) . .
C91 C90 H90 120.9 . .
C89 C90 H90 120.9 . .
C92 C91 C90 122.5(7) . .
C92 C91 H91 118.8 . .
C90 C91 H91 118.8 . .
C91 C92 C93 118.9(7) . .
C91 C92 C95 122.1(8) . .
C93 C92 C95 119.0(8) . .
C92 C93 C94 119.5(7) . .
C92 C93 H93 120.2 . .
C94 C93 H93 120.2 . .
C89 C94 C93 120.5(6) . .
C89 C94 H94 119.8 . .
C93 C94 H94 119.8 . .
O10 C95 O9 123.7(8) . .
O10 C95 C92 119.9(9) . .
O9 C95 C92 116.4(10) . .
C97 C96 C200 109.4(7) . .
C97 C96 Fe1 70.5(4) . .
C200 C96 Fe1 69.9(4) . .
C97 C96 H96 125.3 . .
C200 C96 H96 125.3 . .
Fe1 C96 H96 125.9 . .
C96 C97 C98 107.1(7) . .
C96 C97 Fe1 69.5(4) . .
C98 C97 Fe1 68.8(4) . .
C96 C97 H97 126.4 . .
C98 C97 H97 126.4 . .
Fe1 C97 H97 126.8 . .
C99 C98 C97 107.6(7) . .
C99 C98 Fe1 70.1(4) . .
C97 C98 Fe1 70.5(4) . .
C99 C98 H98 126.2 . .
C97 C98 H98 126.2 . .
Fe1 C98 H98 124.8 . .
C98 C99 C200 109.5(7) . .
C98 C99 Fe1 69.7(5) . .
C200 C99 Fe1 70.2(5) . .
C98 C99 H99 125.2 . .
C200 C99 H99 125.2 . .
Fe1 C99 H99 126.5 . .
C199 C100 C196 110.2(6) . .
C199 C100 Fe2 71.0(4) . .
C196 C100 Fe2 70.4(3) . .
C199 C100 H100 124.9 . .
C196 C100 H100 124.9 . .
Fe2 C100 H100 125.3 . .
C102 C101 C105 108.7(5) . .
C102 C101 C106 123.8(5) . .
C105 C101 C106 123.3(5) . .
C102 C101 Fe2 70.3(3) . .
C105 C101 Fe2 70.8(3) . .
C106 C101 Fe2 143.5(4) . .
C101 C102 C103 107.8(5) . .
C101 C102 C107 124.3(5) . .
C103 C102 C107 124.0(5) . .
C101 C102 Fe2 69.6(3) . .
C103 C102 Fe2 69.5(3) . .
C107 C102 Fe2 143.9(4) . .
C104 C103 C102 107.5(5) . .
C104 C103 C108 123.5(4) . .
C102 C103 C108 124.2(5) . .
C104 C103 Fe2 69.9(3) . .
C102 C103 Fe2 70.3(3) . .
C108 C103 Fe2 144.9(4) . .
C105 C104 C103 109.4(4) . .
C105 C104 C109 123.2(5) . .
C103 C104 C109 123.8(5) . .
C105 C104 Fe2 71.1(3) . .
C103 C104 Fe2 69.9(3) . .
C109 C104 Fe2 142.4(3) . .
C104 C105 C101 106.6(5) . .
C104 C105 C110 125.4(5) . .
C101 C105 C110 125.1(5) . .
C104 C105 Fe2 69.1(3) . .
C101 C105 Fe2 68.8(3) . .
C110 C105 Fe2 141.8(4) . .
C101 C106 C161 114.9(4) . .
C101 C106 C111 106.5(5) . .
C161 C106 C111 115.7(4) . .
C101 C106 C120 106.0(4) . .
C161 C106 C120 111.5(5) . .
C111 C106 C120 100.8(4) . .
C102 C107 C168 118.4(4) . .
C102 C107 C113 105.6(4) . .
C168 C107 C113 114.2(5) . .
C102 C107 C112 105.8(5) . .
C168 C107 C112 110.9(4) . .
C113 C107 C112 100.1(4) . .
C103 C108 C115 107.0(5) . .
C103 C108 C175 116.6(4) . .
C115 C108 C175 114.0(4) . .
C103 C108 C114 106.4(4) . .
C115 C108 C114 100.6(4) . .
C175 C108 C114 110.9(5) . .
C182 C109 C116 113.0(5) . .
C182 C109 C117 116.5(5) . .
C116 C109 C117 101.0(4) . .
C182 C109 C104 114.9(4) . .
C116 C109 C104 105.2(4) . .
C117 C109 C104 104.8(4) . .
C105 C110 C189 117.4(4) . .
C105 C110 C118 105.6(5) . .
C189 C110 C118 111.0(4) . .
C105 C110 C119 106.3(4) . .
C189 C110 C119 115.3(5) . .
C118 C110 C119 99.4(4) . .
C112 C111 C122 118.2(5) . .
C112 C111 C106 125.0(5) . .
C122 C111 C106 110.2(5) . .
C111 C112 C123 120.2(5) . .
C111 C112 C107 124.2(5) . .
C123 C112 C107 109.8(5) . .
C114 C113 C124 119.8(5) . .
C114 C113 C107 125.2(5) . .
C124 C113 C107 109.2(5) . .
C113 C114 C125 119.4(5) . .
C113 C114 C108 124.6(5) . .
C125 C114 C108 109.9(4) . .
C116 C115 C126 119.5(5) . .
C116 C115 C108 125.0(5) . .
C126 C115 C108 109.6(5) . .
C115 C116 C127 119.3(5) . .
C115 C116 C109 125.3(5) . .
C127 C116 C109 109.4(5) . .
C118 C117 C128 119.7(5) . .
C118 C117 C109 125.4(5) . .
C128 C117 C109 108.9(5) . .
C117 C118 C129 120.0(5) . .
C117 C118 C110 124.4(5) . .
C129 C118 C110 109.5(5) . .
C120 C119 C130 119.9(5) . .
C120 C119 C110 123.5(5) . .
C130 C119 C110 109.8(4) . .
C119 C120 C121 119.5(5) . .
C119 C120 C106 125.3(5) . .
C121 C120 C106 108.9(5) . .
C131 C121 C120 121.2(5) . .
C131 C121 C122 119.9(6) . .
C120 C121 C122 108.3(5) . .
C132 C122 C111 122.7(6) . .
C132 C122 C121 118.7(5) . .
C111 C122 C121 108.8(5) . .
C133 C123 C112 121.6(6) . .
C133 C123 C124 119.9(5) . .
C112 C123 C124 109.2(5) . .
C134 C124 C113 120.7(5) . .
C134 C124 C123 119.6(6) . .
C113 C124 C123 108.0(5) . .
C135 C125 C114 121.6(5) . .
C135 C125 C126 119.8(5) . .
C114 C125 C126 108.3(5) . .
C136 C126 C125 120.1(5) . .
C136 C126 C115 120.5(6) . .
C125 C126 C115 108.5(5) . .
C137 C127 C128 120.0(5) . .
C137 C127 C116 121.8(6) . .
C128 C127 C116 107.8(5) . .
C138 C128 C117 120.5(6) . .
C138 C128 C127 120.0(5) . .
C117 C128 C127 109.2(5) . .
C139 C129 C130 121.2(5) . .
C139 C129 C118 120.2(6) . .
C130 C129 C118 108.8(5) . .
C140 C130 C119 120.7(5) . .
C140 C130 C129 119.5(5) . .
C119 C130 C129 109.5(5) . .
C121 C131 C140 119.2(5) . .
C121 C131 C141 120.5(6) . .
C140 C131 C141 108.4(5) . .
C122 C132 C133 118.6(5) . .
C122 C132 C142 120.5(6) . .
C133 C132 C142 108.6(6) . .
C123 C133 C132 118.6(6) . .
C123 C133 C143 120.2(6) . .
C132 C133 C143 108.2(6) . .
C124 C134 C135 118.9(5) . .
C124 C134 C144 119.6(6) . .
C135 C134 C144 109.2(5) . .
C125 C135 C134 119.6(5) . .
C125 C135 C145 120.8(5) . .
C134 C135 C145 107.7(6) . .
C126 C136 C137 119.7(5) . .
C126 C136 C146 118.9(5) . .
C137 C136 C146 110.0(6) . .
C127 C137 C136 119.2(5) . .
C127 C137 C147 121.0(6) . .
C136 C137 C147 107.2(5) . .
C128 C138 C139 119.7(5) . .
C128 C138 C148 119.7(6) . .
C139 C138 C148 107.7(5) . .
C129 C139 C138 119.6(5) . .
C129 C139 C149 119.1(5) . .
C138 C139 C149 108.6(6) . .
C130 C140 C131 119.3(5) . .
C130 C140 C150 120.3(5) . .
C131 C140 C150 108.3(6) . .
C142 C141 C131 120.0(6) . .
C142 C141 C151 119.9(7) . .
C131 C141 C151 107.3(5) . .
C141 C142 C132 120.4(6) . .
C141 C142 C152 120.7(6) . .
C132 C142 C152 107.2(6) . .
C144 C143 C152 120.1(6) . .
C144 C143 C133 119.3(6) . .
C152 C143 C133 107.7(7) . .
C143 C144 C134 121.3(5) . .
C143 C144 C153 120.0(6) . .
C134 C144 C153 107.1(5) . .
C146 C145 C153 120.4(6) . .
C146 C145 C135 118.5(5) . .
C153 C145 C135 108.1(5) . .
C145 C146 C136 122.0(5) . .
C145 C146 C154 119.5(6) . .
C136 C146 C154 106.8(5) . .
C148 C147 C154 119.2(6) . .
C148 C147 C137 119.7(6) . .
C154 C147 C137 108.6(6) . .
C147 C148 C155 120.7(6) . .
C147 C148 C138 119.6(6) . .
C155 C148 C138 107.7(6) . .
C150 C149 C155 120.0(6) . .
C150 C149 C139 120.8(6) . .
C155 C149 C139 108.2(6) . .
C149 C150 C151 120.6(6) . .
C149 C150 C140 119.1(5) . .
C151 C150 C140 107.3(5) . .
C156 C151 C150 120.1(6) . .
C156 C151 C141 119.6(7) . .
C150 C151 C141 108.6(6) . .
C157 C152 C143 119.8(7) . .
C157 C152 C142 120.3(7) . .
C143 C152 C142 108.3(6) . .
C158 C153 C145 121.0(6) . .
C158 C153 C144 118.8(6) . .
C145 C153 C144 107.8(6) . .
C159 C154 C147 120.8(7) . .
C159 C154 C146 120.2(6) . .
C147 C154 C146 107.3(6) . .
C160 C155 C149 120.2(6) . .
C160 C155 C148 119.2(7) . .
C149 C155 C148 107.8(5) . .
C151 C156 C157 121.0(6) . .
C151 C156 C160 119.5(6) . .
C157 C156 C160 107.1(7) . .
C152 C157 C158 119.9(7) . .
C152 C157 C156 118.4(7) . .
C158 C157 C156 109.6(6) . .
C153 C158 C157 121.4(6) . .
C153 C158 C159 119.0(6) . .
C157 C158 C159 107.6(7) . .
C154 C159 C160 120.0(6) . .
C154 C159 C158 120.0(7) . .
C160 C159 C158 107.7(6) . .
C155 C160 C159 120.1(6) . .
C155 C160 C156 119.6(7) . .
C159 C160 C156 108.0(6) . .
C162 C161 C166 118.6(5) . .
C162 C161 C106 121.9(5) . .
C166 C161 C106 119.5(5) . .
C161 C162 C163 120.9(6) . .
C161 C162 H162 119.6 . .
C163 C162 H162 119.6 . .
C164 C163 C162 120.8(6) . .
C164 C163 H163 119.6 . .
C162 C163 H163 119.6 . .
C163 C164 C165 118.8(5) . .
C163 C164 C167 122.0(6) . .
C165 C164 C167 119.1(6) . .
C166 C165 C164 119.2(6) . .
C166 C165 H165 120.4 . .
C164 C165 H165 120.4 . .
C161 C166 C165 121.7(6) . .
C161 C166 H166 119.2 . .
C165 C166 H166 119.2 . .
O12 C167 O11 123.5(6) . .
O12 C167 C164 116.5(6) . .
O11 C167 C164 119.9(6) . .
C169 C168 C173 119.2(5) . .
C169 C168 C107 118.9(5) . .
C173 C168 C107 121.6(5) . .
C170 C169 C168 121.3(6) . .
C170 C169 H169 119.4 . .
C168 C169 H169 119.4 . .
C169 C170 C171 119.8(6) . .
C169 C170 H170 120.1 . .
C171 C170 H170 120.1 . .
C172 C171 C170 119.2(5) . .
C172 C171 C174 120.1(6) . .
C170 C171 C174 120.7(6) . .
C171 C172 C173 121.4(6) . .
C171 C172 H172 119.3 . .
C173 C172 H172 119.3 . .
C172 C173 C168 119.1(6) . .
C172 C173 H173 120.4 . .
C168 C173 H173 120.4 . .
O14 C174 O13 123.5(6) . .
O14 C174 C171 122.3(7) . .
O13 C174 C171 114.1(7) . .
C176 C175 C180 118.7(5) . .
C176 C175 C108 120.8(5) . .
C180 C175 C108 120.5(5) . .
C175 C176 C177 121.2(5) . .
C175 C176 H176 119.4 . .
C177 C176 H176 119.4 . .
C178 C177 C176 119.9(5) . .
C178 C177 H177 120 . .
C176 C177 H177 120 . .
C177 C178 C179 119.2(6) . .
C177 C178 C181 120.5(6) . .
C179 C178 C181 120.1(6) . .
C180 C179 C178 120.4(6) . .
C180 C179 H179 119.8 . .
C178 C179 H179 119.8 . .
C179 C180 C175 120.6(5) . .
C179 C180 H180 119.7 . .
C175 C180 H180 119.7 . .
O15 C181 O16 123.6(7) . .
O15 C181 C178 122.2(6) . .
O16 C181 C178 114.2(6) . .
C183 C182 C187 119.2(5) . .
C183 C182 C109 119.1(5) . .
C187 C182 C109 121.7(5) . .
C182 C183 C184 120.7(6) . .
C182 C183 H183 119.7 . .
C184 C183 H183 119.7 . .
C183 C184 C185 119.9(6) . .
C183 C184 H184 120 . .
C185 C184 H184 120 . .
C186 C185 C184 119.7(5) . .
C186 C185 C188 121.6(6) . .
C184 C185 C188 118.8(6) . .
C185 C186 C187 120.7(6) . .
C185 C186 H186 119.7 . .
C187 C186 H186 119.7 . .
C186 C187 C182 119.8(6) . .
C186 C187 H187 120.1 . .
C182 C187 H187 120.1 . .
O17 C188 O18 122.9(6) . .
O17 C188 C185 119.6(7) . .
O18 C188 C185 117.5(7) . .
C190 C189 C194 118.2(6) . .
C190 C189 C110 119.3(6) . .
C194 C189 C110 122.4(5) . .
C189 C190 C191 122.0(7) . .
C189 C190 H190 119 . .
C191 C190 H190 119 . .
C190 C191 C192 120.2(6) . .
C190 C191 H191 119.9 . .
C192 C191 H191 119.9 . .
C191 C192 C193 119.0(6) . .
C191 C192 C195 120.5(7) . .
C193 C192 C195 120.4(7) . .
C194 C193 C192 119.9(7) . .
C194 C193 H193 120.1 . .
C192 C193 H193 120.1 . .
C193 C194 C189 120.4(6) . .
C193 C194 H194 119.8 . .
C189 C194 H194 119.8 . .
O20 C195 O19 121.5(8) . .
O20 C195 C192 124.5(8) . .
O19 C195 C192 114.0(7) . .
C100 C196 C197 105.8(7) . .
C100 C196 Fe2 68.9(4) . .
C197 C196 Fe2 69.5(4) . .
C100 C196 H196 127.1 . .
C197 C196 H196 127.1 . .
Fe2 C196 H196 126.1 . .
C198 C197 C196 108.3(6) . .
C198 C197 Fe2 69.9(3) . .
C196 C197 Fe2 69.7(3) . .
C198 C197 H197 125.8 . .
C196 C197 H197 125.8 . .
Fe2 C197 H197 126.1 . .
C197 C198 C199 109.0(6) . .
C197 C198 Fe2 70.1(4) . .
C199 C198 Fe2 70.2(3) . .
C197 C198 H198 125.5 . .
C199 C198 H198 125.5 . .
Fe2 C198 H198 125.8 . .
C100 C199 C198 106.6(6) . .
C100 C199 Fe2 69.1(3) . .
C198 C199 Fe2 69.4(3) . .
C100 C199 H199 126.7 . .
C198 C199 H199 126.7 . .
Fe2 C199 H199 126.4 . .
C99 C200 C96 106.3(7) . .
C99 C200 Fe1 69.6(4) . .
C96 C200 Fe1 69.6(4) . .
C99 C200 H200 126.8 . .
C96 C200 H200 126.8 . .
Fe1 C200 H200 125.6 . .
C202 C201 O101 106.8(9) . .
C202 C201 H20A 110.4 . .
O101 C201 H20A 110.4 . .
C202 C201 H20B 110.4 . .
O101 C201 H20B 110.4 . .
H20A C201 H20B 108.6 . .
C201 C202 C203 107.3(9) . .
C201 C202 H20C 110.2 . .
C203 C202 H20C 110.2 . .
C201 C202 H20D 110.2 . .
C203 C202 H20D 110.2 . .
H20C C202 H20D 108.5 . .
C204 C203 C202 103.0(9) . .
C204 C203 H20E 111.2 . .
C202 C203 H20E 111.2 . .
C204 C203 H20F 111.2 . .
C202 C203 H20F 111.2 . .
H20E C203 H20F 109.1 . .
C203 C204 O101 107.4(8) . .
C203 C204 H20G 110.2 . .
O101 C204 H20G 110.2 . .
C203 C204 H20H 110.2 . .
O101 C204 H20H 110.2 . .
H20G C204 H20H 108.5 . .
C206 C205 O102 101.5(15) . .
C206 C205 H20I 111.5 . .
O102 C205 H20I 111.5 . .
C206 C205 H20J 111.5 . .
O102 C205 H20J 111.5 . .
H20I C205 H20J 109.3 . .
C207 C206 C205 114(2) . .
C207 C206 H20K 108.8 . .
C205 C206 H20K 108.8 . .
C207 C206 H20L 108.8 . .
C205 C206 H20L 108.8 . .
H20K C206 H20L 107.7 . .
C206 C207 C208 106.4(18) . .
C206 C207 H20M 110.5 . .
C208 C207 H20M 110.5 . .
C206 C207 H20N 110.5 . .
C208 C207 H20N 110.5 . .
H20M C207 H20N 108.6 . .
O102 C208 C207 104.8(13) . .
O102 C208 H20O 110.8 . .
C207 C208 H20O 110.8 . .
O102 C208 H20P 110.8 . .
C207 C208 H20P 110.8 . .
H20O C208 H20P 108.9 . .
O103 C209 C210 103.2(12) . .
O103 C209 H20Q 111.1 . .
C210 C209 H20Q 111.1 . .
O103 C209 H20R 111.1 . .
C210 C209 H20R 111.1 . .
H20Q C209 H20R 109.1 . .
C209 C210 C211 100.8(14) . .
C209 C210 H21A 111.6 . .
C211 C210 H21A 111.6 . .
C209 C210 H21B 111.6 . .
C211 C210 H21B 111.6 . .
H21A C210 H21B 109.4 . .
C212 C211 C210 101.4(14) . .
C212 C211 H21C 111.5 . .
C210 C211 H21C 111.5 . .
C212 C211 H21D 111.5 . .
C210 C211 H21D 111.5 . .
H21C C211 H21D 109.3 . .
O103 C212 C211 107.4(12) . .
O103 C212 H21E 110.2 . .
C211 C212 H21E 110.2 . .
O103 C212 H21F 110.2 . .
C211 C212 H21F 110.2 . .
H21E C212 H21F 108.5 . .
O104 C213 C214 95.2(17) . .
O104 C213 H21G 112.7 . .
C214 C213 H21G 112.7 . .
O104 C213 H21H 112.7 . .
C214 C213 H21H 112.7 . .
H21G C213 H21H 110.2 . .
C215 C214 C213 85(2) . .
C215 C214 H21I 114.5 . .
C213 C214 H21I 114.5 . .
C215 C214 H21J 114.5 . .
C213 C214 H21J 114.5 . .
H21I C214 H21J 111.6 . .
C214 C215 C216 86(2) . .
C214 C215 H21K 114.3 . .
C216 C215 H21K 114.3 . .
C214 C215 H21L 114.3 . .
C216 C215 H21L 114.3 . .
H21K C215 H21L 111.4 . .
O104 C216 C215 87.7(19) . .
O104 C216 H21M 114 . .
C215 C216 H21M 114 . .
O104 C216 H21N 114 . .
C215 C216 H21N 114 . .
H21M C216 H21N 111.2 . .
O105 C217 C218 111.9(13) . .
O105 C217 H21O 109.2 . .
C218 C217 H21O 109.2 . .
O105 C217 H21P 109.2 . .
C218 C217 H21P 109.2 . .
H21O C217 H21P 107.9 . .
C217 C218 C219 92.8(13) . .
C217 C218 H21Q 113.1 . .
C219 C218 H21Q 113.1 . .
C217 C218 H21R 113.1 . .
C219 C218 H21R 113.1 . .
H21Q C218 H21R 110.5 . .
C220 C219 C218 109.8(14) . .
C220 C219 H21S 109.7 . .
C218 C219 H21S 109.7 . .
C220 C219 H21T 109.7 . .
C218 C219 H21T 109.7 . .
H21S C219 H21T 108.2 . .
C219 C220 O105 101.5(16) . .
C219 C220 H22A 111.5 . .
O105 C220 H22A 111.5 . .
C219 C220 H22B 111.5 . .
O105 C220 H22B 111.5 . .
H22A C220 H22B 109.3 . .
C222 C221 O106 126(2) . .
C222 C221 O106 47.8(18) . 2_765
O106 C221 O106 89.1(11) . 2_765
C221 C222 O106 100(2) . 2_765
O107 C223 C224 105.3(13) . .
O107 C223 H22C 110.7 . .
C224 C223 H22C 110.7 . .
O107 C223 H22D 110.7 . .
C224 C223 H22D 110.7 . .
H22C C223 H22D 108.8 . .
C225 C224 C223 102.3(15) . .
C225 C224 H22E 111.3 . .
C223 C224 H22E 111.3 . .
C225 C224 H22F 111.3 . .
C223 C224 H22F 111.3 . .
H22E C224 H22F 109.2 . .
C224 C225 C226 98.8(13) . .
C224 C225 H22G 112 . .
C226 C225 H22G 112 . .
C224 C225 H22H 112 . .
C226 C225 H22H 112 . .
H22G C225 H22H 109.7 . .
O107 C226 C225 103.1(11) . .
O107 C226 H22I 111.1 . .
C225 C226 H22I 111.1 . .
O107 C226 H22J 111.1 . .
C225 C226 H22J 111.1 . .
H22I C226 H22J 109.1 . .
C228 C227 O108 105.0(18) . .
C228 C227 H22K 110.8 . .
O108 C227 H22K 110.7 . .
C228 C227 H22L 110.7 . .
O108 C227 H22L 110.7 . .
H22K C227 H22L 108.8 . .
C227 C228 C229 106(2) . .
C227 C228 H22M 110.5 . .
C229 C228 H22M 110.5 . .
C227 C228 H22N 110.5 . .
C229 C228 H22N 110.5 . .
H22M C228 H22N 108.7 . .
C228 C229 C230 95(2) . .
C228 C229 H22O 112.8 . .
C230 C229 H22O 112.8 . .
C228 C229 H22P 112.8 . .
C230 C229 H22P 112.8 . .
H22O C229 H22P 110.2 . .
O108 C230 C229 114(2) . .
O108 C230 H23A 108.7 . .
C229 C230 H23A 108.7 . .
O108 C230 H23B 108.7 . .
C229 C230 H23B 108.7 . .
H23A C230 H23B 107.6 . .
C232 C231 O109 119.2(14) . .
C232 C231 C234 72.9(11) . .
O109 C231 C234 53.4(10) . .
C232 C231 H23C 107.5 . .
O109 C231 H23C 107.5 . .
C234 C231 H23C 151.5 . .
C232 C231 H23D 107.5 . .
O109 C231 H23D 107.5 . .
C234 C231 H23D 99.6 . .
H23C C231 H23D 107 . .
C231 C232 C233 100.7(13) . .
C231 C232 H23E 111.6 . .
C233 C232 H23E 111.6 . .
C231 C232 H23F 111.6 . .
C233 C232 H23F 111.6 . .
H23E C232 H23F 109.4 . .
C234 C233 C232 95.9(17) . .
C234 C233 H23G 112.6 . .
C232 C233 H23G 112.6 . .
C234 C233 H23H 112.6 . .
C232 C233 H23H 112.6 . .
H23G C233 H23H 110.1 . .
C233 C234 O109 127(2) . .
C233 C234 C231 83.0(16) . .
O109 C234 C231 44.2(8) . .
C233 C234 H23I 105.7 . .
O109 C234 H23I 105.7 . .
C231 C234 H23I 116.8 . .
C233 C234 H23J 105.7 . .
O109 C234 H23J 105.7 . .
C231 C234 H23J 132.1 . .
H23I C234 H23J 106.1 . .
O110 C235 C236 98(2) . .
O110 C235 H23K 112.3 . .
C236 C235 H23K 112.3 . .
O110 C235 H23L 112.3 . .
C236 C235 H23L 112.3 . .
H23K C235 H23L 109.9 . .
C237 C236 C235 107.3(19) . .
C237 C236 H23M 110.3 . .
C235 C236 H23M 110.3 . .
C237 C236 H23N 110.3 . .
C235 C236 H23N 110.3 . .
H23M C236 H23N 108.5 . .
C238 C237 C236 99.5(19) . .
C238 C237 H23O 111.9 . .
C236 C237 H23O 111.9 . .
C238 C237 H23P 111.9 . .
C236 C237 H23P 111.9 . .
H23O C237 H23P 109.6 . .
C237 C238 O110 100(2) . .
C237 C238 H23Q 111.8 . .
O110 C238 H23Q 111.8 . .
C237 C238 H23R 111.8 . .
O110 C238 H23R 111.8 . .
H23Q C238 H23R 109.5 . .
O111 C239 C240 100(2) . .
C241 C240 C239 99(3) . .
C240 C241 C242 111(4) . .
O111 C242 C241 92(3) . .
O112 C243 C244 89(2) . .
C67 O2 H2 109.5 . .
C74 O3 H3 109.5 . .
C81 O5 H5 109.5 . .
C88 O8 H8 109.5 . .
C95 O9 H9 109.5 . .
C167 O12 H12 109.5 . .
C174 O14 H14 109.5 . .
C181 O16 H16 109.5 . .
C188 O17 H17 109.5 . .
C195 O19 H19 109.5 . .
C201 O101 C204 106.7(7) . .
C208 O102 C205 108.6(9) . .
C212 O103 C209 111.7(10) . .
C213 O104 C216 112.1(16) . .
C220 O105 C217 116.6(14) . .
C222 O106 C221 116.7(16) 2_765 .
C222 O106 C221 32.2(11) 2_765 2_765
C221 O106 C221 90.9(11) . 2_765
C223 O107 C226 108.3(12) . .
C230 O108 C227 98.9(19) . .
C231 O109 C234 82.4(13) . .
C235 O110 C238 120(2) . .
C242 O111 C239 118(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C98 2.042(7) .
Fe1 C99 2.047(8) .
Fe1 C96 2.051(6) .
Fe1 C200 2.055(7) .
Fe1 C97 2.064(6) .
Fe1 C3 2.071(6) .
Fe1 C5 2.077(6) .
Fe1 C1 2.082(5) .
Fe1 C4 2.082(6) .
Fe1 C2 2.083(6) .
Fe2 C100 2.056(6) .
Fe2 C198 2.070(6) .
Fe2 C197 2.072(6) .
Fe2 C104 2.074(5) .
Fe2 C103 2.074(6) .
Fe2 C101 2.074(5) .
Fe2 C196 2.076(7) .
Fe2 C199 2.080(6) .
Fe2 C102 2.084(5) .
Fe2 C105 2.101(6) .
C1 C5 1.416(7) .
C1 C2 1.434(8) .
C1 C6 1.519(7) .
C2 C3 1.406(7) .
C2 C7 1.503(7) .
C3 C4 1.447(7) .
C3 C8 1.530(8) .
C4 C5 1.438(8) .
C4 C9 1.514(8) .
C5 C10 1.499(8) .
C6 C61 1.524(9) .
C6 C20 1.544(8) .
C6 C11 1.575(9) .
C7 C13 1.542(9) .
C7 C68 1.546(8) .
C7 C12 1.554(8) .
C8 C75 1.521(8) .
C8 C15 1.551(8) .
C8 C14 1.579(7) .
C9 C17 1.528(8) .
C9 C16 1.533(9) .
C9 C82 1.538(7) .
C10 C18 1.512(9) .
C10 C19 1.538(8) .
C10 C89 1.560(8) .
C11 C12 1.360(9) .
C11 C22 1.415(9) .
C12 C23 1.454(9) .
C13 C14 1.374(8) .
C13 C24 1.440(8) .
C14 C25 1.421(9) .
C15 C16 1.380(8) .
C15 C26 1.440(8) .
C16 C27 1.427(8) .
C17 C18 1.384(8) .
C17 C28 1.444(9) .
C18 C29 1.443(8) .
C19 C20 1.374(8) .
C19 C30 1.456(9) .
C20 C21 1.441(8) .
C21 C31 1.380(9) .
C21 C22 1.445(8) .
C22 C32 1.403(9) .
C23 C33 1.408(9) .
C23 C24 1.452(9) .
C24 C34 1.392(9) .
C25 C35 1.406(8) .
C25 C26 1.448(8) .
C26 C36 1.393(8) .
C27 C37 1.397(9) .
C27 C28 1.450(8) .
C28 C38 1.378(8) .
C29 C39 1.398(9) .
C29 C30 1.447(8) .
C30 C40 1.379(8) .
C31 C40 1.451(8) .
C31 C41 1.466(9) .
C32 C33 1.422(9) .
C32 C42 1.448(9) .
C33 C43 1.436(10) .
C34 C35 1.407(9) .
C34 C44 1.452(9) .
C35 C45 1.443(9) .
C36 C37 1.432(8) .
C36 C46 1.448(9) .
C37 C47 1.446(9) .
C38 C39 1.406(8) .
C38 C48 1.481(9) .
C39 C49 1.453(8) .
C40 C50 1.463(9) .
C41 C42 1.386(9) .
C41 C51 1.461(9) .
C42 C52 1.449(10) .
C43 C44 1.403(10) .
C43 C52 1.475(9) .
C44 C53 1.449(10) .
C45 C46 1.394(9) .
C45 C53 1.437(9) .
C46 C54 1.437(9) .
C47 C48 1.400(9) .
C47 C54 1.444(9) .
C48 C55 1.446(8) .
C49 C50 1.375(8) .
C49 C55 1.437(10) .
C50 C51 1.467(8) .
C51 C56 1.375(10) .
C52 C57 1.367(10) .
C53 C58 1.410(9) .
C54 C59 1.408(8) .
C55 C60 1.418(9) .
C56 C60 1.444(9) .
C56 C57 1.455(9) .
C57 C58 1.467(10) .
C58 C59 1.430(9) .
C59 C60 1.434(9) .
C61 C62 1.370(10) .
C61 C66 1.398(9) .
C62 C63 1.422(10) .
C62 H62 0.93 .
C63 C64 1.364(12) .
C63 H63 0.93 .
C64 C65 1.356(12) .
C64 C67 1.547(13) .
C65 C66 1.433(11) .
C65 H65 0.93 .
C66 H66 0.93 .
C67 O1 1.195(14) .
C67 O2 1.337(13) .
C68 C69 1.379(10) .
C68 C73 1.381(9) .
C69 C70 1.395(9) .
C69 H69 0.93 .
C70 C71 1.361(11) .
C70 H70 0.93 .
C71 C72 1.402(11) .
C71 C74 1.500(11) .
C72 C73 1.381(9) .
C72 H72 0.93 .
C73 H73 0.93 .
C74 O4 1.190(12) .
C74 O3 1.342(13) .
C75 C76 1.378(8) .
C75 C80 1.400(8) .
C76 C77 1.376(8) .
C76 H76 0.93 .
C77 C78 1.380(8) .
C77 H77 0.93 .
C78 C79 1.369(9) .
C78 C81 1.492(8) .
C79 C80 1.401(8) .
C79 H79 0.93 .
C80 H80 0.93 .
C81 O6 1.208(8) .
C81 O5 1.311(8) .
C82 C87 1.365(8) .
C82 C83 1.392(9) .
C83 C84 1.392(8) .
C83 H83 0.93 .
C84 C85 1.383(10) .
C84 H84 0.93 .
C85 C86 1.373(11) .
C85 C88 1.485(10) .
C86 C87 1.378(9) .
C86 H86 0.93 .
C87 H87 0.93 .
C88 O7 1.237(11) .
C88 O8 1.258(11) .
C89 C94 1.370(9) .
C89 C90 1.419(8) .
C90 C91 1.383(10) .
C90 H90 0.93 .
C91 C92 1.380(11) .
C91 H91 0.93 .
C92 C93 1.403(11) .
C92 C95 1.500(11) .
C93 C94 1.410(10) .
C93 H93 0.93 .
C94 H94 0.93 .
C95 O10 1.239(13) .
C95 O9 1.261(12) .
C96 C97 1.406(10) .
C96 C200 1.421(10) .
C96 H96 0.93 .
C97 C98 1.429(10) .
C97 H97 0.93 .
C98 C99 1.403(10) .
C98 H98 0.93 .
C99 C200 1.412(11) .
C99 H99 0.93 .
C100 C199 1.413(10) .
C100 C196 1.435(10) .
C100 H100 0.93 .
C101 C102 1.426(8) .
C101 C105 1.441(7) .
C101 C106 1.517(7) .
C102 C103 1.429(7) .
C102 C107 1.518(7) .
C103 C104 1.428(8) .
C103 C108 1.523(8) .
C104 C105 1.420(8) .
C104 C109 1.551(7) .
C105 C110 1.485(8) .
C106 C161 1.533(7) .
C106 C111 1.535(8) .
C106 C120 1.559(8) .
C107 C168 1.530(7) .
C107 C113 1.552(8) .
C107 C112 1.559(8) .
C108 C115 1.524(7) .
C108 C175 1.535(8) .
C108 C114 1.535(8) .
C109 C182 1.522(7) .
C109 C116 1.536(8) .
C109 C117 1.539(8) .
C110 C189 1.527(8) .
C110 C118 1.548(8) .
C110 C119 1.564(7) .
C111 C112 1.368(9) .
C111 C122 1.426(8) .
C112 C123 1.425(8) .
C113 C114 1.367(8) .
C113 C124 1.454(8) .
C114 C125 1.434(8) .
C115 C116 1.371(8) .
C115 C126 1.445(8) .
C116 C127 1.454(8) .
C117 C118 1.366(9) .
C117 C128 1.443(8) .
C118 C129 1.439(8) .
C119 C120 1.367(8) .
C119 C130 1.414(8) .
C120 C121 1.444(8) .
C121 C131 1.377(8) .
C121 C122 1.472(9) .
C122 C132 1.392(8) .
C123 C133 1.396(9) .
C123 C124 1.466(9) .
C124 C134 1.399(8) .
C125 C135 1.390(9) .
C125 C126 1.445(8) .
C126 C136 1.416(8) .
C127 C137 1.379(8) .
C127 C128 1.451(9) .
C128 C138 1.401(8) .
C129 C139 1.409(8) .
C129 C130 1.438(8) .
C130 C140 1.412(8) .
C131 C140 1.422(8) .
C131 C141 1.442(9) .
C132 C133 1.423(10) .
C132 C142 1.437(8) .
C133 C143 1.439(8) .
C134 C135 1.429(8) .
C134 C144 1.433(9) .
C135 C145 1.459(9) .
C136 C137 1.420(9) .
C136 C146 1.434(8) .
C137 C147 1.443(9) .
C138 C139 1.410(9) .
C138 C148 1.460(8) .
C139 C149 1.446(8) .
C140 C150 1.459(9) .
C141 C142 1.379(10) .
C141 C151 1.453(8) .
C142 C152 1.444(10) .
C143 C144 1.405(10) .
C143 C152 1.434(10) .
C144 C153 1.471(8) .
C145 C146 1.391(8) .
C145 C153 1.429(10) .
C146 C154 1.461(10) .
C147 C148 1.404(10) .
C147 C154 1.441(9) .
C148 C155 1.440(9) .
C149 C150 1.412(9) .
C149 C155 1.425(10) .
C150 C151 1.423(9) .
C151 C156 1.399(10) .
C152 C157 1.415(9) .
C153 C158 1.389(10) .
C154 C159 1.376(10) .
C155 C160 1.400(10) .
C156 C157 1.449(10) .
C156 C160 1.470(9) .
C157 C158 1.433(10) .
C158 C159 1.473(9) .
C159 C160 1.451(11) .
C161 C162 1.359(8) .
C161 C166 1.379(9) .
C162 C163 1.405(8) .
C162 H162 0.93 .
C163 C164 1.356(9) .
C163 H163 0.93 .
C164 C165 1.410(9) .
C164 C167 1.476(8) .
C165 C166 1.383(8) .
C165 H165 0.93 .
C166 H166 0.93 .
C167 O12 1.249(8) .
C167 O11 1.249(8) .
C168 C169 1.379(8) .
C168 C173 1.396(9) .
C169 C170 1.378(8) .
C169 H169 0.93 .
C170 C171 1.391(9) .
C170 H170 0.93 .
C171 C172 1.375(9) .
C171 C174 1.489(8) .
C172 C173 1.388(8) .
C172 H172 0.93 .
C173 H173 0.93 .
C174 O14 1.222(9) .
C174 O13 1.316(9) .
C175 C176 1.385(8) .
C175 C180 1.399(8) .
C176 C177 1.391(9) .
C176 H176 0.93 .
C177 C178 1.387(9) .
C177 H177 0.93 .
C178 C179 1.402(8) .
C178 C181 1.471(9) .
C179 C180 1.378(9) .
C179 H179 0.93 .
C180 H180 0.93 .
C181 O15 1.216(8) .
C181 O16 1.282(8) .
C182 C183 1.383(9) .
C182 C187 1.408(9) .
C183 C184 1.383(8) .
C183 H183 0.93 .
C184 C185 1.397(9) .
C184 H184 0.93 .
C185 C186 1.379(9) .
C185 C188 1.479(8) .
C186 C187 1.382(8) .
C186 H186 0.93 .
C187 H187 0.93 .
C188 O17 1.247(9) .
C188 O18 1.285(9) .
C189 C190 1.370(8) .
C189 C194 1.418(9) .
C190 C191 1.376(9) .
C190 H190 0.93 .
C191 C192 1.386(10) .
C191 H191 0.93 .
C192 C193 1.410(10) .
C192 C195 1.475(10) .
C193 C194 1.381(9) .
C193 H193 0.93 .
C194 H194 0.93 .
C195 O20 1.198(10) .
C195 O19 1.319(10) .
C196 C197 1.446(10) .
C196 H196 0.93 .
C197 C198 1.415(10) .
C197 H197 0.93 .
C198 C199 1.433(9) .
C198 H198 0.93 .
C199 H199 0.93 .
C200 H200 0.93 .
C201 C202 1.413(14) .
C201 O101 1.423(11) .
C201 H20A 0.97 .
C201 H20B 0.97 .
C202 C203 1.464(14) .
C202 H20C 0.97 .
C202 H20D 0.97 .
C203 C204 1.405(13) .
C203 H20E 0.97 .
C203 H20F 0.97 .
C204 O101 1.435(11) .
C204 H20G 0.97 .
C204 H20H 0.97 .
C205 C206 1.48(2) .
C205 O102 1.494(18) .
C205 H20I 0.97 .
C205 H20J 0.97 .
C206 C207 1.39(2) .
C206 H20K 0.97 .
C206 H20L 0.97 .
C207 C208 1.50(2) .
C207 H20M 0.97 .
C207 H20N 0.97 .
C208 O102 1.475(14) .
C208 H20O 0.97 .
C208 H20P 0.97 .
C209 O103 1.478(16) .
C209 C210 1.524(19) .
C209 H20Q 0.97 .
C209 H20R 0.97 .
C210 C211 1.58(2) .
C210 H21A 0.97 .
C210 H21B 0.97 .
C211 C212 1.52(2) .
C211 H21C 0.97 .
C211 H21D 0.97 .
C212 O103 1.387(13) .
C212 H21E 0.97 .
C212 H21F 0.97 .
C213 O104 1.44(2) .
C213 C214 1.70(3) .
C213 H21G 0.97 .
C213 H21H 0.97 .
C214 C215 1.56(3) .
C214 H21I 0.97 .
C214 H21J 0.97 .
C215 C216 1.61(3) .
C215 H21K 0.97 .
C215 H21L 0.97 .
C216 O104 1.45(2) .
C216 H21M 0.97 .
C216 H21N 0.97 .
C217 O105 1.389(16) .
C217 C218 1.388(18) .
C217 H21O 0.97 .
C217 H21P 0.97 .
C218 C219 1.74(2) .
C218 H21Q 0.97 .
C218 H21R 0.97 .
C219 C220 1.317(19) .
C219 H21S 0.97 .
C219 H21T 0.97 .
C220 O105 1.322(17) .
C220 H22A 0.97 .
C220 H22B 0.97 .
C221 C222 1.01(3) .
C221 O106 1.578(18) .
C221 O106 1.88(2) 2_765
C222 O106 1.41(3) 2_765
C223 O107 1.424(17) .
C223 C224 1.55(2) .
C223 H22C 0.97 .
C223 H22D 0.97 .
C224 C225 1.42(2) .
C224 H22E 0.97 .
C224 H22F 0.97 .
C225 C226 1.691(19) .
C225 H22G 0.97 .
C225 H22H 0.97 .
C226 O107 1.461(15) .
C226 H22I 0.97 .
C226 H22J 0.97 .
C227 C228 1.42(3) .
C227 O108 1.43(2) .
C227 H22K 0.97 .
C227 H22L 0.97 .
C228 C229 1.43(3) .
C228 H22M 0.97 .
C228 H22N 0.97 .
C229 C230 1.54(3) .
C229 H22O 0.97 .
C229 H22P 0.97 .
C230 O108 1.40(3) .
C230 H23A 0.97 .
C230 H23B 0.97 .
C231 C232 1.348(17) .
C231 O109 1.393(18) .
C231 C234 1.98(3) .
C231 H23C 0.97 .
C231 H23D 0.97 .
C232 C233 1.508(19) .
C232 H23E 0.97 .
C232 H23F 0.97 .
C233 C234 1.23(2) .
C233 H23G 0.97 .
C233 H23H 0.97 .
C234 O109 1.61(2) .
C234 H23I 0.97 .
C234 H23J 0.97 .
C235 O110 1.31(2) .
C235 C236 1.52(2) .
C235 H23K 0.97 .
C235 H23L 0.97 .
C236 C237 1.48(2) .
C236 H23M 0.97 .
C236 H23N 0.97 .
C237 C238 1.47(3) .
C237 H23O 0.97 .
C237 H23P 0.97 .
C238 O110 1.46(3) .
C238 H23Q 0.97 .
C238 H23R 0.97 .
C239 O111 1.47(3) .
C239 C240 1.57(3) .
C240 C241 1.35(5) .
C241 C242 1.61(5) .
C242 O111 1.44(3) .
C243 O112 1.53(3) .
C243 C244 1.60(4) .
O2 H2 0.82 .
O3 H3 0.82 .
O5 H5 0.82 .
O8 H8 0.82 .
O9 H9 0.82 .
O12 H12 0.82 .
O14 H14 0.82 .
O16 H16 0.82 .
O17 H17 0.82 .
O19 H19 0.82 .
O106 C222 1.41(3) 2_765
O106 C221 1.88(2) 2_765
