#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/67/7106731.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_7106731
loop_
_publ_author_name
'Nicholas H. Evans'
'Christopher J. Serpell'
'Paul D. Beer'
_publ_section_title
;
 A redox-active [3]rotaxane capable of binding and electrochemically
 sensing chloride and sulfate anions
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              8775
_journal_paper_doi               10.1039/c1cc13247d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
C94 H98 Fe N6 O4, 2(C32 H37 N2 O9), 5(C H Cl3), 2(Cl)
;
_chemical_formula_sum            'C163 H177 Cl17 Fe N10 O22'
_chemical_formula_weight         3286.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           CRYSTALS_ver_14.07
_cell_angle_alpha                96.343(14)
_cell_angle_beta                 93.555(17)
_cell_angle_gamma                97.116(4)
_cell_formula_units_Z            2
_cell_length_a                   16.141(11)
_cell_length_b                   21.623(15)
_cell_length_c                   24.192(17)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     8303(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2009)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2009)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2009)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device       serial
_diffrn_measurement_device_type  unknown
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Si(1 1 1) double-crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.119
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34946
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         28.437
_diffrn_reflns_theta_min         0.956
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 1997--2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.013
_platon_squeeze_details
;
?
;
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9297
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2051
_refine_ls_number_reflns         19324
_refine_ls_number_restraints     2073
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.1391
_refine_ls_shift/su_max          0.0017959
_refine_ls_shift/su_mean         0.0000389
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
121. 189. 110. 39.9 6.53
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3271
_refine_ls_wR_factor_gt          0.2982
_refine_ls_wR_factor_ref         0.3271
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                13759
_reflns_number_total             34946
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.12
_oxford_diffrn_Wilson_scale      15.04
_oxford_refine_ls_r_factor_ref   0.1720
_oxford_refine_ls_scale          0.3042(5)
_oxford_reflns_number_all        19324
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 045CJS10
_cod_data_source_file            c1cc13247d.txt
_cod_data_source_block           global
_cod_original_cell_volume        8300(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C163 H177 Cl17 Fe1 N10 O22'
_cod_database_code               7106731
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Fe1 Fe 0.78919(9) 0.23512(6) 0.01885(5) 0.0609 1.0000 Uani . U . . . . .
C2 C 0.7400(7) 0.1975(4) -0.0591(4) 0.0664 1.0000 Uani . U . . . . .
C3 C 0.8165(7) 0.2354(4) -0.0620(4) 0.0724 1.0000 Uani . U . . . . .
C4 C 0.8802(7) 0.2111(5) -0.0320(5) 0.0775 1.0000 Uani . U . . . . .
C5 C 0.8427(6) 0.1578(4) -0.0097(4) 0.0709 1.0000 Uani . U . . . . .
C6 C 0.7554(6) 0.1495(4) -0.0258(4) 0.0618 1.0000 Uani . U . . . . .
C7 C 0.6896(6) 0.1011(4) -0.0104(4) 0.0685 1.0000 Uani . U . . . . .
N8 N 0.6705(5) 0.0475(3) -0.0548(3) 0.0602 1.0000 Uani . U . . . . .
C9 C 0.7153(6) 0.0013(4) -0.0573(4) 0.0613 1.0000 Uani . U . . . . .
O10 O 0.7740(4) -0.0034(3) -0.0224(3) 0.0800 1.0000 Uani . U . . . . .
C11 C 0.6921(5) -0.0507(4) -0.1039(3) 0.0494 1.0000 Uani . U . . . . .
C12 C 0.7180(5) -0.1071(4) -0.0990(4) 0.0559 1.0000 Uani . U . . . . .
N13 N 0.6980(4) -0.1570(3) -0.1383(3) 0.0540 1.0000 Uani . U . . . . .
C14 C 0.6518(5) -0.1511(4) -0.1846(3) 0.0491 1.0000 Uani . U . . . . .
C15 C 0.6223(5) -0.0949(4) -0.1930(3) 0.0481 1.0000 Uani . U . . . . .
C16 C 0.6443(5) -0.0446(4) -0.1519(4) 0.0533 1.0000 Uani . U . . . . .
C17 C 0.7261(6) -0.2189(4) -0.1295(4) 0.0704 1.0000 Uani . U . . . . .
C18 C 0.5681(5) -0.0945(4) -0.2451(3) 0.0456 1.0000 Uani . U . . . . .
O19 O 0.5484(3) -0.1428(2) -0.2771(2) 0.0541 1.0000 Uani . U . . . . .
N20 N 0.5406(4) -0.0391(3) -0.2527(3) 0.0462 1.0000 Uani . U . . . . .
C21 C 0.4893(5) -0.0260(3) -0.2985(3) 0.0454 1.0000 Uani . U . . . . .
C22 C 0.4822(5) -0.0599(4) -0.3513(3) 0.0456 1.0000 Uani . U . . . . .
C23 C 0.4318(5) -0.0435(4) -0.3940(3) 0.0436 1.0000 Uani . U . . . . .
C24 C 0.3868(5) 0.0057(4) -0.3862(3) 0.0411 1.0000 Uani . U . . . . .
C25 C 0.3954(5) 0.0415(4) -0.3335(3) 0.0491 1.0000 Uani . U . . . . .
C26 C 0.4453(5) 0.0258(4) -0.2900(3) 0.0515 1.0000 Uani . U . . . . .
C27 C 0.3320(5) 0.0292(4) -0.4325(3) 0.0440 1.0000 Uani . U . . . . .
C28 C 0.3240(4) -0.0166(4) -0.4872(3) 0.0413 1.0000 Uani . U . . . . .
C29 C 0.2832(5) -0.0773(4) -0.4860(3) 0.0497 1.0000 Uani . U . . . . .
C30 C 0.2716(5) -0.1195(4) -0.5330(4) 0.0509 1.0000 Uani . U . . . . .
C31 C 0.3002(5) -0.1033(4) -0.5827(4) 0.0572 1.0000 Uani . U . . . . .
C32 C 0.3404(6) -0.0428(4) -0.5847(4) 0.0608 1.0000 Uani . U . . . . .
C33 C 0.3504(5) -0.0006(4) -0.5374(3) 0.0502 1.0000 Uani . U . . . . .
C34 C 0.3776(5) 0.0966(4) -0.4373(3) 0.0431 1.0000 Uani . U . . . . .
C35 C 0.4587(5) 0.1020(4) -0.4536(3) 0.0482 1.0000 Uani . U . . . . .
C36 C 0.5058(5) 0.1617(4) -0.4514(4) 0.0554 1.0000 Uani . U . . . . .
C37 C 0.4764(6) 0.2166(4) -0.4318(4) 0.0670 1.0000 Uani . U . . . . .
C38 C 0.3963(5) 0.2089(4) -0.4168(3) 0.0549 1.0000 Uani . U . . . . .
C39 C 0.3461(5) 0.1504(4) -0.4193(3) 0.0464 1.0000 Uani . U . . . . .
C40 C 0.5320(7) 0.2807(5) -0.4260(5) 0.0787 1.0000 Uani . U . . . . .
C41 C 0.5832(8) 0.2872(6) -0.3728(5) 0.1055 1.0000 Uani . U . . . . .
C42 C 0.4789(7) 0.3345(5) -0.4277(6) 0.0982 1.0000 Uani . U . . . . .
C43 C 0.5875(8) 0.2847(6) -0.4725(6) 0.1092 1.0000 Uani . U . . . . .
C44 C 0.2405(5) 0.0331(4) -0.4175(3) 0.0434 1.0000 Uani . U . . . . .
C45 C 0.2065(5) 0.0080(4) -0.3713(3) 0.0501 1.0000 Uani . U . . . . .
C46 C 0.1237(5) 0.0113(4) -0.3602(4) 0.0550 1.0000 Uani . U . . . . .
C47 C 0.0704(5) 0.0378(4) -0.3946(4) 0.0523 1.0000 Uani . U . . . . .
C48 C 0.1023(5) 0.0591(4) -0.4417(4) 0.0546 1.0000 Uani . U . . . . .
C49 C 0.1850(5) 0.0572(4) -0.4525(3) 0.0470 1.0000 Uani . U . . . . .
C50 C -0.0211(6) 0.0416(5) -0.3798(4) 0.0695 1.0000 Uani . U . . . . .
C51 C -0.0210(7) 0.0767(6) -0.3208(5) 0.0928 1.0000 Uani . U . . . . .
C52 C -0.0670(7) 0.0768(7) -0.4190(6) 0.1034 1.0000 Uani . U . . . . .
C53 C -0.0673(7) -0.0255(5) -0.3815(6) 0.1037 1.0000 Uani . U . . . . .
Cl54 Cl 0.54835(16) 0.09654(11) -0.15408(9) 0.0667 1.0000 Uani . . . . . . .
C55 C 0.4929(8) 0.2444(5) -0.0852(4) 0.0827 1.0000 Uani . U . . . . .
C56 C 0.5455(10) 0.2980(5) -0.0855(5) 0.0981 1.0000 Uani . U . . . . .
C57 C 0.5437(11) 0.3486(6) -0.0448(6) 0.1169 1.0000 Uani . U . . . . .
C58 C 0.4842(14) 0.3443(8) -0.0053(6) 0.1432 1.0000 Uani . U . . . . .
C59 C 0.4291(11) 0.2892(7) -0.0072(5) 0.1154 1.0000 Uani . U . . . . .
C60 C 0.4345(9) 0.2387(6) -0.0460(4) 0.0906 1.0000 Uani . U . . . . .
C61 C 0.3707(9) 0.1827(6) -0.0452(4) 0.0898 1.0000 Uani . U . . . . .
O62 O 0.3090(6) 0.1847(5) -0.0178(4) 0.1247 1.0000 Uani . U . . . . .
N63 N 0.3872(6) 0.1279(5) -0.0748(4) 0.0873 1.0000 Uani . U . . . . .
C64 C 0.3233(8) 0.0723(6) -0.0784(5) 0.0979 1.0000 Uani . U . . . . .
C65 C 0.3530(7) 0.0167(6) -0.1099(5) 0.0891 1.0000 Uani . U . . . . .
O66 O 0.4166(4) -0.0039(4) -0.0762(3) 0.0813 1.0000 Uani . U . . . . .
C67 C 0.4397(6) -0.0624(5) -0.0953(4) 0.0714 1.0000 Uani . U . . . . .
C68 C 0.4105(6) -0.0975(5) -0.1454(4) 0.0757 1.0000 Uani . U . . . . .
C69 C 0.4330(6) -0.1561(5) -0.1597(4) 0.0743 1.0000 Uani . U . . . . .
C70 C 0.4877(6) -0.1790(5) -0.1232(4) 0.0697 1.0000 Uani . U . . . . .
C71 C 0.5177(6) -0.1440(5) -0.0725(4) 0.0705 1.0000 Uani . U . . . . .
C72 C 0.4950(6) -0.0855(5) -0.0588(4) 0.0657 1.0000 Uani . U . . . . .
O73 O 0.5150(5) -0.2366(3) -0.1325(3) 0.0849 1.0000 Uani . U . . . . .
C74 C 0.4739(8) -0.2798(5) -0.1770(6) 0.1061 1.0000 Uani D U . . . . .
C75 C 0.5049(9) -0.3401(5) -0.1746(7) 0.1201 1.0000 Uani D U . . . . .
O76 O 0.5873(6) -0.3373(4) -0.1927(4) 0.1092 1.0000 Uani . U . . . . .
C77 C 0.6375(11) -0.3862(7) -0.1811(8) 0.1451 1.0000 Uani D U . . . . .
C78 C 0.7064(10) -0.3944(7) -0.2160(7) 0.1317 1.0000 Uani D U . . . . .
O79 O 0.7539(6) -0.3384(4) -0.2262(4) 0.1202 1.0000 Uani . U . . . . .
C80 C 0.7246(10) -0.3135(7) -0.2729(6) 0.1230 1.0000 Uani D U . . . . .
C81 C 0.7898(10) -0.2658(7) -0.2874(7) 0.1319 1.0000 Uani D U . . . . .
O82 O 0.7933(6) -0.2084(4) -0.2513(4) 0.1120 1.0000 Uani . U . . . . .
C83 C 0.8582(10) -0.1628(6) -0.2665(6) 0.1184 1.0000 Uani D U . . . . .
C84 C 0.8554(12) -0.0999(7) -0.2373(9) 0.1584 1.0000 Uani D U . . . . .
O85 O 0.8030(7) -0.0719(5) -0.2440(6) 0.1558 1.0000 Uani . U . . . . .
C86 C 0.7952(11) -0.0115(9) -0.2340(10) 0.1477 1.0000 Uani . U . . . . .
C87 C 0.8280(8) 0.0280(6) -0.1848(8) 0.1206 1.0000 Uani . U . . . . .
C88 C 0.8112(7) 0.0871(6) -0.1758(6) 0.0944 1.0000 Uani . U . . . . .
C89 C 0.7605(7) 0.1132(5) -0.2127(4) 0.0747 1.0000 Uani . U . . . . .
C90 C 0.7273(8) 0.0741(5) -0.2615(5) 0.0926 1.0000 Uani . U . . . . .
C91 C 0.7463(9) 0.0137(6) -0.2690(6) 0.1073 1.0000 Uani . U . . . . .
O92 O 0.7455(5) 0.1730(3) -0.1991(3) 0.0839 1.0000 Uani . U . . . . .
C93 C 0.6891(8) 0.1980(6) -0.2353(5) 0.0925 1.0000 Uani . U . . . . .
C94 C 0.6759(8) 0.2610(6) -0.2088(5) 0.0982 1.0000 Uani . U . . . . .
N95 N 0.6209(6) 0.2564(4) -0.1618(4) 0.0892 1.0000 Uani . U . . . . .
C96 C 0.6063(8) 0.3056(6) -0.1284(5) 0.0942 1.0000 Uani . U . . . . .
O97 O 0.6408(7) 0.3594(4) -0.1372(5) 0.1370 1.0000 Uani . U . . . . .
C102 C 0.8447(7) 0.2977(4) 0.0838(4) 0.0738 1.0000 Uani . U . . . . .
C103 C 0.8032(9) 0.2455(5) 0.1047(4) 0.0891 1.0000 Uani . U . . . . .
C104 C 0.7185(8) 0.2385(5) 0.0853(5) 0.0898 1.0000 Uani . U . . . . .
C105 C 0.7044(7) 0.2859(5) 0.0538(4) 0.0790 1.0000 Uani . U . . . . .
C106 C 0.7841(6) 0.3249(4) 0.0517(4) 0.0639 1.0000 Uani . U . . . . .
C107 C 0.8075(7) 0.3803(4) 0.0206(4) 0.0716 1.0000 Uani . U . . . . .
N108 N 0.8228(5) 0.4404(3) 0.0585(3) 0.0672 1.0000 Uani . U . . . . .
C109 C 0.7651(6) 0.4783(4) 0.0646(4) 0.0614 1.0000 Uani . U . . . . .
O110 O 0.6961(5) 0.4708(3) 0.0395(3) 0.0825 1.0000 Uani . U . . . . .
C111 C 0.7929(5) 0.5365(4) 0.1054(3) 0.0491 1.0000 Uani . U . . . . .
C112 C 0.7568(6) 0.5900(4) 0.0989(4) 0.0574 1.0000 Uani . U . . . . .
N113 N 0.7773(4) 0.6433(3) 0.1338(3) 0.0546 1.0000 Uani . U . . . . .
C114 C 0.8304(5) 0.6441(4) 0.1779(3) 0.0519 1.0000 Uani . U . . . . .
C115 C 0.8699(5) 0.5928(4) 0.1874(3) 0.0474 1.0000 Uani . U . . . . .
C116 C 0.8502(5) 0.5383(4) 0.1510(3) 0.0521 1.0000 Uani . U . . . . .
C117 C 0.7385(6) 0.6994(5) 0.1236(4) 0.0714 1.0000 Uani . U . . . . .
C118 C 0.9296(5) 0.5964(4) 0.2389(3) 0.0474 1.0000 Uani . U . . . . .
O119 O 0.9332(4) 0.6411(3) 0.2752(2) 0.0565 1.0000 Uani . U . . . . .
N120 N 0.9751(4) 0.5483(3) 0.2412(3) 0.0508 1.0000 Uani . U . . . . .
C121 C 1.0242(5) 0.5334(4) 0.2875(3) 0.0495 1.0000 Uani . U . . . . .
C122 C 1.0164(5) 0.5573(4) 0.3423(3) 0.0483 1.0000 Uani . U . . . . .
C123 C 1.0639(5) 0.5382(4) 0.3850(3) 0.0488 1.0000 Uani . U . . . . .
C124 C 1.1188(5) 0.4945(4) 0.3747(3) 0.0430 1.0000 Uani . U . . . . .
C125 C 1.1250(5) 0.4706(4) 0.3191(3) 0.0495 1.0000 Uani . U . . . . .
C126 C 1.0796(5) 0.4900(4) 0.2759(3) 0.0513 1.0000 Uani . U . . . . .
C127 C 1.1668(5) 0.4672(4) 0.4217(3) 0.0456 1.0000 Uani . U . . . . .
C128 C 1.1756(5) 0.5107(4) 0.4784(3) 0.0461 1.0000 Uani . U . . . . .
C129 C 1.2088(5) 0.5724(4) 0.4795(4) 0.0510 1.0000 Uani . U . . . . .
C130 C 1.2256(5) 0.6116(5) 0.5289(4) 0.0608 1.0000 Uani . U . . . . .
C131 C 1.2082(6) 0.5873(5) 0.5792(4) 0.0680 1.0000 Uani . U . . . . .
C132 C 1.1743(7) 0.5253(5) 0.5774(4) 0.0775 1.0000 Uani . U . . . . .
C133 C 1.1589(6) 0.4882(5) 0.5277(4) 0.0649 1.0000 Uani . U . . . . .
C134 C 1.1149(5) 0.4029(4) 0.4242(3) 0.0471 1.0000 Uani . U . . . . .
C135 C 1.0334(5) 0.3993(4) 0.4417(4) 0.0571 1.0000 Uani . U . . . . .
C136 C 0.9825(6) 0.3424(4) 0.4417(4) 0.0652 1.0000 Uani . U . . . . .
C137 C 1.0097(6) 0.2863(4) 0.4235(4) 0.0629 1.0000 Uani . U . . . . .
C138 C 1.0874(6) 0.2895(4) 0.4040(4) 0.0640 1.0000 Uani . U . . . . .
C139 C 1.1393(5) 0.3460(4) 0.4052(4) 0.0546 1.0000 Uani . U . . . . .
C140 C 0.9550(6) 0.2216(5) 0.4230(4) 0.0723 1.0000 Uani . U . . . . .
C141 C 0.9498(8) 0.1832(5) 0.3662(5) 0.0930 1.0000 Uani . U . . . . .
C142 C 0.9949(7) 0.1849(5) 0.4643(5) 0.0939 1.0000 Uani . U . . . . .
C143 C 0.8653(6) 0.2291(5) 0.4338(5) 0.0886 1.0000 Uani . U . . . . .
C144 C 1.2602(5) 0.4621(4) 0.4097(3) 0.0415 1.0000 Uani . U . . . . .
C145 C 1.3024(5) 0.4955(4) 0.3723(3) 0.0484 1.0000 Uani . U . . . . .
C146 C 1.3867(5) 0.4923(4) 0.3652(4) 0.0512 1.0000 Uani . U . . . . .
C147 C 1.4324(5) 0.4550(4) 0.3948(4) 0.0583 1.0000 Uani . U . . . . .
C148 C 1.3901(6) 0.4220(5) 0.4333(4) 0.0736 1.0000 Uani . U . . . . .
C149 C 1.3068(5) 0.4271(4) 0.4410(4) 0.0636 1.0000 Uani . U . . . . .
C150 C 1.5255(6) 0.4495(5) 0.3859(5) 0.0784 1.0000 Uani . U . . . . .
C151 C 1.5599(14) 0.4883(11) 0.3448(12) 0.1049 0.62(2) Uani . . P . 2 . .
C152 C 1.5381(16) 0.3822(11) 0.3775(13) 0.1024 0.62(2) Uani . . P . 2 . .
C153 C 1.5765(10) 0.4779(11) 0.4418(10) 0.1060 0.62(2) Uani . . P . 2 . .
Cl154 Cl 0.99247(15) 0.43275(11) 0.14135(10) 0.0646 1.0000 Uani . . . . . . .
C155 C 1.0881(7) 0.2942(6) 0.1110(5) 0.0887 1.0000 Uani . U . . . . .
C156 C 1.0396(8) 0.2418(7) 0.1248(7) 0.1128 1.0000 Uani . U . . . . .
C157 C 1.0337(11) 0.1833(8) 0.0869(8) 0.1382 1.0000 Uani . U . . . . .
C158 C 1.0732(11) 0.1865(9) 0.0426(9) 0.1436 1.0000 Uani . U . . . . .
C159 C 1.1232(9) 0.2383(7) 0.0263(6) 0.1125 1.0000 Uani . U . . . . .
C160 C 1.1263(8) 0.2927(6) 0.0622(5) 0.0948 1.0000 Uani . U . . . . .
C161 C 1.1783(8) 0.3487(7) 0.0497(5) 0.0919 1.0000 Uani . U . . . . .
O162 O 1.2347(6) 0.3445(5) 0.0166(4) 0.1242 1.0000 Uani . U . . . . .
N163 N 1.1639(7) 0.4051(5) 0.0726(4) 0.0954 1.0000 Uani . U . . . . .
C164 C 1.2156(9) 0.4612(6) 0.0659(6) 0.1104 1.0000 Uani . U . . . . .
C165 C 1.1880(8) 0.5180(6) 0.0966(5) 0.0985 1.0000 Uani . U . . . . .
O166 O 1.1115(5) 0.5284(4) 0.0676(3) 0.0885 1.0000 Uani . U . . . . .
C167 C 1.0762(6) 0.5809(5) 0.0893(4) 0.0734 1.0000 Uani . U . . . . .
C168 C 1.1036(6) 0.6176(5) 0.1360(4) 0.0772 1.0000 Uani . U . . . . .
C169 C 1.0652(7) 0.6706(5) 0.1519(4) 0.0764 1.0000 Uani . U . . . . .
C170 C 0.9967(6) 0.6846(5) 0.1191(4) 0.0708 1.0000 Uani . U . . . . .
C171 C 0.9671(7) 0.6448(5) 0.0715(4) 0.0721 1.0000 Uani . U . . . . .
C172 C 1.0054(6) 0.5917(5) 0.0561(4) 0.0729 1.0000 Uani . U . . . . .
O173 O 0.9553(4) 0.7358(3) 0.1305(3) 0.0771 1.0000 Uani . U . . . . .
C174 C 0.9937(8) 0.7825(5) 0.1727(6) 0.1046 1.0000 Uani D U . . . . .
C175 C 0.9437(9) 0.8342(6) 0.1775(7) 0.1207 1.0000 Uani D U . . . . .
O176 O 0.8711(5) 0.8175(4) 0.2025(3) 0.0981 1.0000 Uani . U . . . . .
C177 C 0.8199(9) 0.8647(6) 0.2076(7) 0.1291 1.0000 Uani D U . . . . .
C178 C 0.7498(9) 0.8519(6) 0.2405(7) 0.1270 1.0000 Uani D U . . . . .
O179 O 0.6970(6) 0.7986(4) 0.2261(4) 0.1155 1.0000 Uani . U . . . . .
C180 C 0.6281(11) 0.7888(7) 0.2527(9) 0.1575 1.0000 Uani D U . . . . .
C181 C 0.5741(10) 0.7301(7) 0.2378(8) 0.1455 1.0000 Uani D U . . . . .
O182 O 0.6072(7) 0.6775(5) 0.2298(5) 0.1369 1.0000 Uani . U . . . . .
C183 C 0.5507(10) 0.6196(7) 0.2237(8) 0.1420 1.0000 Uani D U . . . . .
C184 C 0.5910(12) 0.5636(7) 0.2077(9) 0.1570 1.0000 Uani D U . . . . .
O185 O 0.6587(7) 0.5556(5) 0.2374(5) 0.1338 1.0000 Uani . U . . . . .
C186 C 0.6983(8) 0.5042(6) 0.2310(5) 0.0907 1.0000 Uani . U . . . . .
C187 C 0.6784(7) 0.4543(6) 0.1887(5) 0.0876 1.0000 Uani . U . . . . .
C188 C 0.7267(7) 0.4039(5) 0.1878(4) 0.0796 1.0000 Uani . U . . . . .
C189 C 0.7877(7) 0.4029(6) 0.2300(4) 0.0812 1.0000 Uani . U . . . . .
C190 C 0.8072(7) 0.4506(6) 0.2711(4) 0.0890 1.0000 Uani . U . . . . .
C191 C 0.7614(8) 0.4993(7) 0.2715(5) 0.0972 1.0000 Uani . U . . . . .
O192 O 0.8306(5) 0.3511(4) 0.2258(3) 0.0939 1.0000 Uani . U . . . . .
C193 C 0.9027(8) 0.3517(7) 0.2662(5) 0.1086 1.0000 Uani . U . . . . .
C194 C 0.9421(10) 0.2957(8) 0.2544(6) 0.1344 1.0000 Uani . U . . . . .
N195 N 0.9805(7) 0.2951(6) 0.2025(4) 0.1112 1.0000 Uani . U . . . . .
C196 C 0.9960(10) 0.2408(8) 0.1770(7) 0.1214 1.0000 Uani . U . . . . .
O197 O 0.9775(9) 0.1895(6) 0.1966(6) 0.1846 1.0000 Uani . U . . . . .
C251 C 1.5276(14) 0.4220(14) 0.3178(13) 0.0800 0.38(2) Uani . U P . 1 . .
C252 C 1.560(2) 0.399(2) 0.415(2) 0.1076 0.38(2) Uani . U P . 1 . .
C253 C 1.5783(15) 0.5090(15) 0.3914(17) 0.0769 0.38(2) Uani . U P . 1 . .
C300 C 0.3289(14) 0.1944(10) 0.4366(8) 0.0774 0.61(2) Uani . U P 1 1 . .
C301 C 0.3336(5) 0.1891(4) 0.4438(4) 0.0741 0.39(2) Uani D U P 1 2 . .
Cl302 Cl 0.3074(13) 0.2669(6) 0.4599(9) 0.1593 0.39(2) Uani D U P 1 2 . .
Cl303 Cl 0.4070(6) 0.2288(6) 0.4030(6) 0.1548 0.61(2) Uani D U P 1 1 . .
Cl304 Cl 0.3867(7) 0.1911(12) 0.3823(5) 0.1285 0.39(2) Uani D U P 1 2 . .
Cl305 Cl 0.2734(9) 0.1298(3) 0.3960(6) 0.1418 0.61(2) Uani D U P 1 1 . .
Cl306 Cl 0.2351(8) 0.1421(7) 0.4234(6) 0.1055 0.39(2) Uani D U P 1 2 . .
Cl307 Cl 0.2661(7) 0.2433(6) 0.4646(4) 0.1288 0.61(2) Uani D U P 1 1 . .
C308 C 0.8917(12) 0.0647(11) 0.1808(10) 0.1924 1.0000 Uani . U . . . . .
Cl309 Cl 0.8646(5) 0.0461(4) 0.1102(3) 0.2520 1.0000 Uani . U . . . . .
Cl310 Cl 0.9619(6) 0.0230(5) 0.2014(5) 0.3037 1.0000 Uani . U . . . . .
Cl311 Cl 0.8020(4) 0.0401(3) 0.2247(2) 0.2006 1.0000 Uani . U . . . . .
C312 C 0.6409(7) 0.2042(5) 0.3235(4) 0.0780 1.0000 Uani . U . . . . .
Cl313 Cl 0.6811(3) 0.27304(16) 0.29546(16) 0.1241 1.0000 Uani . U . . . . .
Cl314 Cl 0.70238(19) 0.14566(15) 0.30535(15) 0.1016 1.0000 Uani . U . . . . .
Cl315 Cl 0.6392(2) 0.21930(15) 0.39537(13) 0.0966 1.0000 Uani . U . . . . .
C316 C 1.1221(16) 0.7038(12) 0.3364(12) 0.0553 0.55(6) Uani . U P 1 3 . .
Cl317 Cl 1.1192(7) 0.7782(6) 0.3126(6) 0.0916 0.55(6) Uani . U P 1 3 . .
Cl318 Cl 1.119(2) 0.7749(14) 0.3132(15) 0.1910 0.45(6) Uani . U P 1 4 . .
Cl319 Cl 1.1894(11) 0.6630(6) 0.2966(8) 0.0829 0.55(6) Uani . U P 1 3 . .
Cl320 Cl 1.2002(16) 0.6602(10) 0.3129(17) 0.1308 0.45(6) Uani . U P 1 4 . .
Cl321 Cl 1.1526(13) 0.7077(6) 0.4067(4) 0.1009 0.55(6) Uani . U P 1 3 . .
Cl322 Cl 1.111(4) 0.7116(10) 0.4024(10) 0.1721 0.45(6) Uani . U P 1 4 . .
C323 C 0.844(3) 0.7094(14) 0.3692(14) 0.0690 0.469(11) Uani . U P 2 2 . .
Cl324 Cl 0.7557(4) 0.6888(4) 0.3255(4) 0.1212 0.469(11) Uani . U P 2 2 . .
Cl325 Cl 0.8452(11) 0.6697(6) 0.4243(6) 0.1672 0.469(11) Uani . U P 2 2 . .
Cl326 Cl 0.8588(6) 0.7883(5) 0.3891(5) 0.0831 0.469(11) Uani . U P 2 2 . .
Cl328 Cl 0.9119(8) 0.6790(4) 0.4319(3) 0.1182 0.531(11) Uani . U P 2 1 . .
Cl329 Cl 0.8504(12) 0.7763(7) 0.3808(8) 0.1859 0.531(11) Uani . U P 2 1 . .
Cl330 Cl 0.7462(5) 0.6524(4) 0.3870(5) 0.1549 0.531(11) Uani . U P 2 1 . .
C327 C 0.854(3) 0.6944(15) 0.3774(16) 0.1048 0.531(11) Uani . U P 2 1 . .
C328 C 1.112(4) 0.696(3) 0.332(3) 0.1310 0.45(6) Uani . U P 1 4 . .
H21 H 0.6853 0.2034 -0.0760 0.0840 1.0000 Uiso R . . . . . .
H31 H 0.8242 0.2729 -0.0818 0.0869 1.0000 Uiso R . . . . . .
H41 H 0.9397 0.2278 -0.0276 0.0989 1.0000 Uiso R . . . . . .
H51 H 0.8720 0.1311 0.0123 0.0811 1.0000 Uiso R . . . . . .
H72 H 0.7084 0.0862 0.0245 0.0788 1.0000 Uiso R . . . . . .
H71 H 0.6391 0.1207 -0.0059 0.0789 1.0000 Uiso R . . . . . .
H121 H 0.7495 -0.1121 -0.0670 0.0709 1.0000 Uiso R . . . . . .
H141 H 0.6400 -0.1847 -0.2122 0.0579 1.0000 Uiso R . . . . . .
H161 H 0.6262 -0.0057 -0.1562 0.0620 1.0000 Uiso R . . . . . .
H173 H 0.6819 -0.2520 -0.1426 0.1050 1.0000 Uiso R . . . . . .
H171 H 0.7749 -0.2241 -0.1490 0.1049 1.0000 Uiso R . . . . . .
H172 H 0.7392 -0.2195 -0.0909 0.1050 1.0000 Uiso R . . . . . .
H221 H 0.5121 -0.0939 -0.3574 0.0518 1.0000 Uiso R . . . . . .
H231 H 0.4282 -0.0666 -0.4291 0.0489 1.0000 Uiso R . . . . . .
H251 H 0.3660 0.0756 -0.3276 0.0547 1.0000 Uiso R . . . . . .
H261 H 0.4508 0.0499 -0.2556 0.0619 1.0000 Uiso R . . . . . .
H291 H 0.2646 -0.0898 -0.4532 0.0590 1.0000 Uiso R . . . . . .
H301 H 0.2437 -0.1591 -0.5316 0.0591 1.0000 Uiso R . . . . . .
H311 H 0.2925 -0.1321 -0.6148 0.0681 1.0000 Uiso R . . . . . .
H321 H 0.3604 -0.0309 -0.6177 0.0739 1.0000 Uiso R . . . . . .
H331 H 0.3770 0.0396 -0.5390 0.0606 1.0000 Uiso R . . . . . .
H351 H 0.4821 0.0661 -0.4665 0.0601 1.0000 Uiso R . . . . . .
H361 H 0.5599 0.1639 -0.4629 0.0647 1.0000 Uiso R . . . . . .
H381 H 0.3717 0.2443 -0.4047 0.0611 1.0000 Uiso R . . . . . .
H391 H 0.2922 0.1478 -0.4083 0.0570 1.0000 Uiso R . . . . . .
H412 H 0.6349 0.3142 -0.3739 0.2610 1.0000 Uiso R . . . . . .
H411 H 0.5951 0.2478 -0.3614 0.2610 1.0000 Uiso R . . . . . .
H413 H 0.5497 0.3066 -0.3461 0.2610 1.0000 Uiso R . . . . . .
H421 H 0.5144 0.3734 -0.4159 0.2129 1.0000 Uiso R . . . . . .
H422 H 0.4558 0.3342 -0.4656 0.2130 1.0000 Uiso R . . . . . .
H423 H 0.4346 0.3296 -0.4034 0.2130 1.0000 Uiso R . . . . . .
H433 H 0.6253 0.3229 -0.4641 0.2599 1.0000 Uiso R . . . . . .
H431 H 0.5555 0.2850 -0.5073 0.2600 1.0000 Uiso R . . . . . .
H432 H 0.6185 0.2496 -0.4744 0.2599 1.0000 Uiso R . . . . . .
H451 H 0.2404 -0.0096 -0.3463 0.0600 1.0000 Uiso R . . . . . .
H461 H 0.1039 -0.0044 -0.3286 0.0630 1.0000 Uiso R . . . . . .
H481 H 0.0669 0.0760 -0.4661 0.0649 1.0000 Uiso R . . . . . .
H491 H 0.2037 0.0733 -0.4844 0.0520 1.0000 Uiso R . . . . . .
H513 H -0.0775 0.0805 -0.3121 0.1390 1.0000 Uiso R . . . . . .
H511 H 0.0104 0.1176 -0.3194 0.1389 1.0000 Uiso R . . . . . .
H512 H 0.0053 0.0530 -0.2947 0.1389 1.0000 Uiso R . . . . . .
H523 H -0.1215 0.0794 -0.4064 0.1530 1.0000 Uiso R . . . . . .
H521 H -0.0726 0.0558 -0.4565 0.1529 1.0000 Uiso R . . . . . .
H522 H -0.0381 0.1183 -0.4184 0.1530 1.0000 Uiso R . . . . . .
H532 H -0.1222 -0.0229 -0.3690 0.1619 1.0000 Uiso R . . . . . .
H533 H -0.0723 -0.0473 -0.4187 0.1621 1.0000 Uiso R . . . . . .
H531 H -0.0375 -0.0484 -0.3567 0.1620 1.0000 Uiso R . . . . . .
H551 H 0.4969 0.2106 -0.1113 0.1009 1.0000 Uiso R . . . . . .
H571 H 0.5817 0.3848 -0.0437 0.1470 1.0000 Uiso R . . . . . .
H581 H 0.4824 0.3772 0.0225 0.1810 1.0000 Uiso R . . . . . .
H591 H 0.3867 0.2874 0.0172 0.1351 1.0000 Uiso R . . . . . .
H641 H 0.2721 0.0815 -0.0970 0.1181 1.0000 Uiso R . . . . . .
H642 H 0.3129 0.0632 -0.0405 0.1180 1.0000 Uiso R . . . . . .
H652 H 0.3740 0.0278 -0.1451 0.1040 1.0000 Uiso R . . . . . .
H651 H 0.3057 -0.0167 -0.1177 0.1039 1.0000 Uiso R . . . . . .
H681 H 0.3744 -0.0816 -0.1695 0.0900 1.0000 Uiso R . . . . . .
H691 H 0.4130 -0.1804 -0.1933 0.0879 1.0000 Uiso R . . . . . .
H711 H 0.5544 -0.1595 -0.0482 0.0839 1.0000 Uiso R . . . . . .
H721 H 0.5154 -0.0617 -0.0254 0.0770 1.0000 Uiso R . . . . . .
H741 H 0.4829 -0.2649 -0.2133 0.1320 1.0000 Uiso R . . . . . .
H742 H 0.4141 -0.2856 -0.1714 0.1321 1.0000 Uiso R . . . . . .
H752 H 0.4690 -0.3736 -0.1973 0.1450 1.0000 Uiso R . . . . . .
H751 H 0.5090 -0.3489 -0.1360 0.1451 1.0000 Uiso R . . . . . .
H771 H 0.6006 -0.4256 -0.1844 0.1970 1.0000 Uiso R . . . . . .
H772 H 0.6609 -0.3756 -0.1427 0.1971 1.0000 Uiso R . . . . . .
H782 H 0.7428 -0.4209 -0.1990 0.1890 1.0000 Uiso R . . . . . .
H781 H 0.6819 -0.4156 -0.2518 0.1892 1.0000 Uiso R . . . . . .
H801 H 0.7106 -0.3467 -0.3037 0.1440 1.0000 Uiso R . . . . . .
H802 H 0.6748 -0.2942 -0.2645 0.1441 1.0000 Uiso R . . . . . .
H812 H 0.8439 -0.2814 -0.2815 0.1580 1.0000 Uiso R . . . . . .
H811 H 0.7800 -0.2591 -0.3264 0.1581 1.0000 Uiso R . . . . . .
H831 H 0.9127 -0.1758 -0.2575 0.1800 1.0000 Uiso R . . . . . .
H832 H 0.8524 -0.1573 -0.3057 0.1801 1.0000 Uiso R . . . . . .
H841 H 0.8862 -0.0836 -0.2041 0.2249 1.0000 Uiso R . . . . . .
H871 H 0.8636 0.0121 -0.1594 0.1240 1.0000 Uiso R . . . . . .
H881 H 0.8329 0.1124 -0.1433 0.1112 1.0000 Uiso R . . . . . .
H901 H 0.6927 0.0891 -0.2876 0.1071 1.0000 Uiso R . . . . . .
H911 H 0.7247 -0.0113 -0.3019 0.1211 1.0000 Uiso R . . . . . .
H931 H 0.7141 0.2024 -0.2706 0.1129 1.0000 Uiso R . . . . . .
H932 H 0.6365 0.1703 -0.2423 0.1129 1.0000 Uiso R . . . . . .
H942 H 0.7294 0.2844 -0.1946 0.1189 1.0000 Uiso R . . . . . .
H941 H 0.6502 0.2834 -0.2363 0.1190 1.0000 Uiso R . . . . . .
H1021 H 0.9044 0.3130 0.0895 0.0891 1.0000 Uiso R . . . . . .
H1031 H 0.8299 0.2177 0.1280 0.1060 1.0000 Uiso R . . . . . .
H1041 H 0.6764 0.2042 0.0928 0.1090 1.0000 Uiso R . . . . . .
H1051 H 0.6503 0.2929 0.0364 0.1081 1.0000 Uiso R . . . . . .
H1071 H 0.8570 0.3741 0.0011 0.0802 1.0000 Uiso R . . . . . .
H1072 H 0.7611 0.3828 -0.0061 0.0799 1.0000 Uiso R . . . . . .
H1121 H 0.7186 0.5891 0.0684 0.0748 1.0000 Uiso R . . . . . .
H1141 H 0.8415 0.6802 0.2024 0.0640 1.0000 Uiso R . . . . . .
H1161 H 0.8768 0.5034 0.1569 0.0589 1.0000 Uiso R . . . . . .
H1173 H 0.7616 0.7343 0.1506 0.1081 1.0000 Uiso R . . . . . .
H1172 H 0.7485 0.7095 0.0870 0.1082 1.0000 Uiso R . . . . . .
H1171 H 0.6794 0.6911 0.1265 0.1082 1.0000 Uiso R . . . . . .
H1221 H 0.9787 0.5855 0.3501 0.0568 1.0000 Uiso R . . . . . .
H1231 H 1.0586 0.5541 0.4218 0.0538 1.0000 Uiso R . . . . . .
H1251 H 1.1589 0.4400 0.3112 0.0627 1.0000 Uiso R . . . . . .
H1261 H 1.0864 0.4750 0.2391 0.0638 1.0000 Uiso R . . . . . .
H1291 H 1.2214 0.5876 0.4464 0.0578 1.0000 Uiso R . . . . . .
H1301 H 1.2466 0.6535 0.5283 0.0700 1.0000 Uiso R . . . . . .
H1321 H 1.1615 0.5089 0.6102 0.0932 1.0000 Uiso R . . . . . .
H1331 H 1.1368 0.4461 0.5270 0.0769 1.0000 Uiso R . . . . . .
H1351 H 1.0137 0.4365 0.4541 0.0690 1.0000 Uiso R . . . . . .
H1361 H 0.9290 0.3428 0.4539 0.0791 1.0000 Uiso R . . . . . .
H1381 H 1.1069 0.2524 0.3904 0.0769 1.0000 Uiso R . . . . . .
H1391 H 1.1920 0.3456 0.3917 0.0672 1.0000 Uiso R . . . . . .
H1412 H 0.9168 0.1431 0.3678 0.1889 1.0000 Uiso R . . . . . .
H1413 H 1.0052 0.1767 0.3562 0.1891 1.0000 Uiso R . . . . . .
H1411 H 0.9238 0.2052 0.3388 0.1890 1.0000 Uiso R . . . . . .
H1422 H 0.9627 0.1443 0.4629 0.2290 1.0000 Uiso R . . . . . .
H1421 H 1.0512 0.1802 0.4552 0.2289 1.0000 Uiso R . . . . . .
H1423 H 0.9950 0.2078 0.5009 0.2291 1.0000 Uiso R . . . . . .
H1431 H 0.8310 0.1893 0.4249 0.1649 1.0000 Uiso R . . . . . .
H1433 H 0.8630 0.2435 0.4728 0.1650 1.0000 Uiso R . . . . . .
H1432 H 0.8455 0.2590 0.4117 0.1651 1.0000 Uiso R . . . . . .
H1451 H 1.2751 0.5217 0.3515 0.0579 1.0000 Uiso R . . . . . .
H1461 H 1.4126 0.5158 0.3399 0.0630 1.0000 Uiso R . . . . . .
H1481 H 1.4185 0.3972 0.4548 0.0903 1.0000 Uiso R . . . . . .
H1491 H 1.2812 0.4054 0.4679 0.0791 1.0000 Uiso R . . . . . .
H1511 H 1.6183 0.4842 0.3432 0.1339 0.62(2) Uiso R . P . 2 . .
H1512 H 1.5534 0.5314 0.3561 0.1339 0.62(2) Uiso R . P . 2 . .
H1513 H 1.5310 0.4752 0.3087 0.1339 0.62(2) Uiso R . P . 2 . .
H1522 H 1.5966 0.3786 0.3820 0.1300 0.62(2) Uiso R . P . 2 . .
H1523 H 1.5089 0.3588 0.4036 0.1300 0.62(2) Uiso R . P . 2 . .
H1521 H 1.5166 0.3662 0.3402 0.1299 0.62(2) Uiso R . P . 2 . .
H1533 H 1.6350 0.4765 0.4379 0.1350 0.62(2) Uiso R . P . 2 . .
H1532 H 1.5671 0.5205 0.4516 0.1349 0.62(2) Uiso R . P . 2 . .
H1531 H 1.5585 0.4529 0.4703 0.1348 0.62(2) Uiso R . P . 2 . .
H1551 H 1.0943 0.3314 0.1352 0.1000 1.0000 Uiso R . . . . . .
H1571 H 1.0046 0.1451 0.0930 0.1909 1.0000 Uiso R . . . . . .
H1581 H 1.0679 0.1508 0.0167 0.2151 1.0000 Uiso R . . . . . .
H1591 H 1.1524 0.2373 -0.0058 0.1401 1.0000 Uiso R . . . . . .
H1651 H 1.2305 0.5545 0.0979 0.1131 1.0000 Uiso R . . . . . .
H1652 H 1.1774 0.5097 0.1344 0.1131 1.0000 Uiso R . . . . . .
H1681 H 1.1481 0.6086 0.1586 0.1029 1.0000 Uiso R . . . . . .
H1691 H 1.0835 0.6971 0.1843 0.0939 1.0000 Uiso R . . . . . .
H1711 H 0.9216 0.6537 0.0498 0.0809 1.0000 Uiso R . . . . . .
H1741 H 1.0495 0.7977 0.1626 0.1340 1.0000 Uiso R . . . . . .
H1742 H 0.9977 0.7650 0.2079 0.1341 1.0000 Uiso R . . . . . .
H1751 H 0.9760 0.8703 0.1997 0.1500 1.0000 Uiso R . . . . . .
H1752 H 0.9291 0.8453 0.1408 0.1501 1.0000 Uiso R . . . . . .
H1781 H 0.7173 0.8866 0.2409 0.1570 1.0000 Uiso R . . . . . .
H1782 H 0.7746 0.8487 0.2775 0.1570 1.0000 Uiso R . . . . . .
H1802 H 0.5943 0.8218 0.2465 0.2111 1.0000 Uiso R . . . . . .
H1801 H 0.6460 0.7913 0.2919 0.2111 1.0000 Uiso R . . . . . .
H1811 H 0.5162 0.7289 0.2368 0.1720 1.0000 Uiso R . . . . . .
H1832 H 0.5283 0.6151 0.2596 0.1940 1.0000 Uiso R . . . . . .
H1831 H 0.5052 0.6219 0.1959 0.1941 1.0000 Uiso R . . . . . .
H1871 H 0.6351 0.4554 0.1619 0.0989 1.0000 Uiso R . . . . . .
H1881 H 0.7167 0.3714 0.1586 0.0910 1.0000 Uiso R . . . . . .
H1901 H 0.8513 0.4508 0.2978 0.1110 1.0000 Uiso R . . . . . .
H1911 H 0.7723 0.5314 0.3008 0.1190 1.0000 Uiso R . . . . . .
H1932 H 0.9433 0.3884 0.2642 0.1280 1.0000 Uiso R . . . . . .
H1931 H 0.8840 0.3535 0.3038 0.1280 1.0000 Uiso R . . . . . .
H1942 H 0.9818 0.2911 0.2852 0.1650 1.0000 Uiso R . . . . . .
H1941 H 0.8977 0.2603 0.2496 0.1650 1.0000 Uiso R . . . . . .
H2511 H 1.5833 0.4123 0.3122 0.1270 0.38(2) Uiso R . P . 1 . .
H2512 H 1.5147 0.4538 0.2950 0.1269 0.38(2) Uiso R . P . 1 . .
H2513 H 1.4881 0.3848 0.3079 0.1270 0.38(2) Uiso R . P . 1 . .
H2523 H 1.6151 0.3933 0.4043 0.1260 0.38(2) Uiso R . P . 1 . .
H2522 H 1.5635 0.4131 0.4546 0.1260 0.38(2) Uiso R . P . 1 . .
H2521 H 1.5240 0.3600 0.4076 0.1260 0.38(2) Uiso R . P . 1 . .
H3081 H 0.9091 0.1101 0.1899 0.2611 1.0000 Uiso R . . . . . .
H3121 H 0.5825 0.1903 0.3079 0.0954 1.0000 Uiso R . . . . . .
H3231 H 0.8899 0.6979 0.3470 0.0961 0.469(11) Uiso R . P 2 2 . .
H3271 H 0.8728 0.6795 0.3409 0.1091 0.531(11) Uiso R . P 2 1 . .
H951 H 0.6012 0.2198 -0.1543 0.1061 1.0000 Uiso R . . . . . .
H631 H 0.4321 0.1274 -0.0924 0.1039 1.0000 Uiso R . . . . . .
H201 H 0.5556 -0.0087 -0.2273 0.0517 1.0000 Uiso R . . . . . .
H81 H 0.6341 0.0487 -0.0819 0.0719 1.0000 Uiso R . . . . . .
H1951 H 0.9904 0.3294 0.1872 0.1291 1.0000 Uiso R . . . . . .
H1631 H 1.1220 0.4079 0.0927 0.1139 1.0000 Uiso R . . . . . .
H1081 H 0.8706 0.4505 0.0769 0.0851 1.0000 Uiso R . . . . . .
H1201 H 0.9717 0.5223 0.2114 0.0580 1.0000 Uiso R . . . . . .
H3001 H 0.3555 0.1774 0.4680 0.0853 0.61(2) Uiso R . P 1 1 . .
H3011 H 0.3656 0.1749 0.4747 0.1231 0.39(2) Uiso R . P 1 2 . .
H3161 H 1.0657 0.6798 0.3294 0.1282 0.55(6) Uiso R . P 1 3 . .
H2531 H 1.6334 0.5003 0.3850 0.1002 0.38(2) Uiso R . P . 1 . .
H2532 H 1.5780 0.5298 0.4281 0.1002 0.38(2) Uiso R . P . 1 . .
H2533 H 1.5606 0.5351 0.3651 0.1002 0.38(2) Uiso R . P . 1 . .
H1311 H 1.2200 0.6131 0.6138 0.0897 1.0000 Uiso R . . . . . .
H1641 H 1.2715 0.4580 0.0789 0.1314 1.0000 Uiso R . . . . . .
H1642 H 1.2135 0.4661 0.0273 0.1314 1.0000 Uiso R . . . . . .
H1721 H 0.9847 0.5636 0.0238 0.0861 1.0000 Uiso R . . . . . .
H3281 H 1.0610 0.6719 0.3165 0.1480 0.45(6) Uiso R . P 1 4 . .
H1841 H 0.6056 0.5656 0.1704 0.1913 1.0000 Uiso R . . . . . .
H1842 H 0.5505 0.5280 0.2088 0.1913 1.0000 Uiso R . . . . . .
H1771 H 0.8530 0.9023 0.2243 0.1588 1.0000 Uiso R . . . . . .
H1772 H 0.7987 0.8704 0.1712 0.1588 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . Fe1 . C3 . 40.4(4) yes
C2 . Fe1 . C4 . 68.1(4) yes
C3 . Fe1 . C4 . 40.4(4) yes
C2 . Fe1 . C5 . 68.1(4) yes
C3 . Fe1 . C5 . 67.7(4) yes
C4 . Fe1 . C5 . 40.2(4) yes
C2 . Fe1 . C6 . 40.8(4) yes
C3 . Fe1 . C6 . 68.3(4) yes
C4 . Fe1 . C6 . 68.4(4) yes
C5 . Fe1 . C6 . 40.8(4) yes
C2 . Fe1 . C102 . 161.5(4) yes
C3 . Fe1 . C102 . 125.2(4) yes
C4 . Fe1 . C102 . 108.2(4) yes
C5 . Fe1 . C102 . 121.6(4) yes
C6 . Fe1 . C102 . 156.5(4) yes
C2 . Fe1 . C103 . 157.1(4) yes
C3 . Fe1 . C103 . 160.9(5) yes
C4 . Fe1 . C103 . 124.3(5) yes
C5 . Fe1 . C103 . 107.9(5) yes
C6 . Fe1 . C103 . 121.3(4) yes
C2 . Fe1 . C104 . 121.9(5) yes
C3 . Fe1 . C104 . 157.9(5) yes
C4 . Fe1 . C104 . 159.9(5) yes
C5 . Fe1 . C104 . 123.6(5) yes
C6 . Fe1 . C104 . 106.8(4) yes
C2 . Fe1 . C105 . 107.5(4) yes
C3 . Fe1 . C105 . 123.3(5) yes
C4 . Fe1 . C105 . 159.4(4) yes
C5 . Fe1 . C105 . 158.8(4) yes
C6 . Fe1 . C105 . 122.3(4) yes
C2 . Fe1 . C106 . 124.2(4) yes
C3 . Fe1 . C106 . 108.3(4) yes
C4 . Fe1 . C106 . 122.5(4) yes
C5 . Fe1 . C106 . 157.7(4) yes
C6 . Fe1 . C106 . 160.3(4) yes
C102 . Fe1 . C103 . 39.9(4) yes
C102 . Fe1 . C104 . 67.9(5) yes
C103 . Fe1 . C104 . 40.1(5) yes
C102 . Fe1 . C105 . 69.2(4) yes
C103 . Fe1 . C105 . 67.6(5) yes
C104 . Fe1 . C105 . 39.7(5) yes
C102 . Fe1 . C106 . 41.3(4) yes
C103 . Fe1 . C106 . 68.2(4) yes
C104 . Fe1 . C106 . 68.6(4) yes
C105 . Fe1 . C106 . 42.0(4) yes
Fe1 . C2 . C3 . 69.5(5) yes
Fe1 . C2 . C6 . 69.3(5) yes
C3 . C2 . C6 . 107.8(9) yes
Fe1 . C2 . H21 . 125.4 no
C3 . C2 . H21 . 126.7 no
C6 . C2 . H21 . 125.5 no
C2 . C3 . Fe1 . 70.1(5) yes
C2 . C3 . C4 . 108.9(9) yes
Fe1 . C3 . C4 . 70.6(6) yes
C2 . C3 . H31 . 125.4 no
Fe1 . C3 . H31 . 125.4 no
C4 . C3 . H31 . 125.7 no
C3 . C4 . Fe1 . 69.0(6) yes
C3 . C4 . C5 . 107.5(9) yes
Fe1 . C4 . C5 . 69.7(6) yes
C3 . C4 . H41 . 126.3 no
Fe1 . C4 . H41 . 127.0 no
C5 . C4 . H41 . 126.2 no
C4 . C5 . Fe1 . 70.1(6) yes
C4 . C5 . C6 . 108.4(9) yes
Fe1 . C5 . C6 . 69.0(6) yes
C4 . C5 . H51 . 125.4 no
Fe1 . C5 . H51 . 127.4 no
C6 . C5 . H51 . 126.2 no
C5 . C6 . C2 . 107.3(8) yes
C5 . C6 . Fe1 . 70.2(5) yes
C2 . C6 . Fe1 . 69.9(5) yes
C5 . C6 . C7 . 128.0(9) yes
C2 . C6 . C7 . 124.6(9) yes
Fe1 . C6 . C7 . 124.0(7) yes
C6 . C7 . N8 . 111.6(7) yes
C6 . C7 . H72 . 109.5 no
N8 . C7 . H72 . 109.7 no
C6 . C7 . H71 . 107.6 no
N8 . C7 . H71 . 108.1 no
H72 . C7 . H71 . 110.4 no
C7 . N8 . C9 . 120.9(8) yes
C7 . N8 . H81 . 120.2 no
C9 . N8 . H81 . 118.3 no
N8 . C9 . O10 . 124.4(9) yes
N8 . C9 . C11 . 117.4(8) yes
O10 . C9 . C11 . 118.2(9) yes
C9 . C11 . C12 . 119.0(8) yes
C9 . C11 . C16 . 123.4(8) yes
C12 . C11 . C16 . 117.6(8) yes
C11 . C12 . N13 . 122.9(8) yes
C11 . C12 . H121 . 118.7 no
N13 . C12 . H121 . 118.4 no
C12 . N13 . C14 . 119.4(7) yes
C12 . N13 . C17 . 120.3(7) yes
C14 . N13 . C17 . 120.3(7) yes
N13 . C14 . C15 . 121.5(8) yes
N13 . C14 . H141 . 119.6 no
C15 . C14 . H141 . 118.9 no
C14 . C15 . C16 . 117.4(7) yes
C14 . C15 . C18 . 116.8(7) yes
C16 . C15 . C18 . 125.7(7) yes
C15 . C16 . C11 . 121.1(8) yes
C15 . C16 . H161 . 120.1 no
C11 . C16 . H161 . 118.8 no
N13 . C17 . H173 . 109.4 no
N13 . C17 . H171 . 109.7 no
H173 . C17 . H171 . 110.5 no
N13 . C17 . H172 . 108.9 no
H173 . C17 . H172 . 109.2 no
H171 . C17 . H172 . 109.1 no
C15 . C18 . O19 . 120.4(7) yes
C15 . C18 . N20 . 115.9(7) yes
O19 . C18 . N20 . 123.7(7) yes
C18 . N20 . C21 . 127.3(7) yes
C18 . N20 . H201 . 116.9 no
C21 . N20 . H201 . 115.9 no
N20 . C21 . C22 . 124.2(7) yes
N20 . C21 . C26 . 117.3(7) yes
C22 . C21 . C26 . 118.5(7) yes
C21 . C22 . C23 . 120.7(7) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 121.8(7) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 118.9 no
C23 . C24 . C25 . 118.0(7) yes
C23 . C24 . C27 . 125.2(7) yes
C25 . C24 . C27 . 116.6(7) yes
C24 . C25 . C26 . 121.1(7) yes
C24 . C25 . H251 . 119.4 no
C26 . C25 . H251 . 119.5 no
C21 . C26 . C25 . 119.9(7) yes
C21 . C26 . H261 . 119.9 no
C25 . C26 . H261 . 120.2 no
C24 . C27 . C28 . 110.9(6) yes
C24 . C27 . C34 . 103.5(6) yes
C28 . C27 . C34 . 114.5(6) yes
C24 . C27 . C44 . 113.3(6) yes
C28 . C27 . C44 . 104.9(6) yes
C34 . C27 . C44 . 110.0(6) yes
C27 . C28 . C29 . 117.6(7) yes
C27 . C28 . C33 . 124.5(7) yes
C29 . C28 . C33 . 117.9(7) yes
C28 . C29 . C30 . 120.7(8) yes
C28 . C29 . H291 . 120.4 no
C30 . C29 . H291 . 118.9 no
C29 . C30 . C31 . 120.7(8) yes
C29 . C30 . H301 . 119.6 no
C31 . C30 . H301 . 119.7 no
C30 . C31 . C32 . 119.2(8) yes
C30 . C31 . H311 . 120.8 no
C32 . C31 . H311 . 119.9 no
C31 . C32 . C33 . 119.3(8) yes
C31 . C32 . H321 . 120.7 no
C33 . C32 . H321 . 119.9 no
C28 . C33 . C32 . 122.1(8) yes
C28 . C33 . H331 . 118.9 no
C32 . C33 . H331 . 119.0 no
C27 . C34 . C35 . 118.1(7) yes
C27 . C34 . C39 . 123.3(7) yes
C35 . C34 . C39 . 117.9(7) yes
C34 . C35 . C36 . 119.9(8) yes
C34 . C35 . H351 . 120.3 no
C36 . C35 . H351 . 119.8 no
C35 . C36 . C37 . 123.3(8) yes
C35 . C36 . H361 . 118.1 no
C37 . C36 . H361 . 118.6 no
C36 . C37 . C38 . 114.6(8) yes
C36 . C37 . C40 . 121.9(9) yes
C38 . C37 . C40 . 123.5(9) yes
C37 . C38 . C39 . 124.2(8) yes
C37 . C38 . H381 . 119.0 no
C39 . C38 . H381 . 116.7 no
C38 . C39 . C34 . 120.0(8) yes
C38 . C39 . H391 . 120.8 no
C34 . C39 . H391 . 119.2 no
C37 . C40 . C41 . 107.4(9) yes
C37 . C40 . C42 . 111.3(9) yes
C41 . C40 . C42 . 110.7(10) yes
C37 . C40 . C43 . 111.2(9) yes
C41 . C40 . C43 . 109.4(10) yes
C42 . C40 . C43 . 106.8(10) yes
C40 . C41 . H412 . 111.4 no
C40 . C41 . H411 . 113.6 no
H412 . C41 . H411 . 109.4 no
C40 . C41 . H413 . 104.3 no
H412 . C41 . H413 . 109.0 no
H411 . C41 . H413 . 108.9 no
C40 . C42 . H421 . 108.5 no
C40 . C42 . H422 . 108.5 no
H421 . C42 . H422 . 109.9 no
C40 . C42 . H423 . 110.3 no
H421 . C42 . H423 . 109.7 no
H422 . C42 . H423 . 109.9 no
C40 . C43 . H433 . 107.4 no
C40 . C43 . H431 . 110.8 no
H433 . C43 . H431 . 109.8 no
C40 . C43 . H432 . 108.8 no
H433 . C43 . H432 . 109.7 no
H431 . C43 . H432 . 110.2 no
C27 . C44 . C45 . 123.4(7) yes
C27 . C44 . C49 . 120.6(7) yes
C45 . C44 . C49 . 115.7(7) yes
C44 . C45 . C46 . 121.5(7) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 118.4 no
C45 . C46 . C47 . 121.6(8) yes
C45 . C46 . H461 . 119.2 no
C47 . C46 . H461 . 119.2 no
C46 . C47 . C48 . 116.9(8) yes
C46 . C47 . C50 . 119.7(8) yes
C48 . C47 . C50 . 123.4(8) yes
C47 . C48 . C49 . 121.8(8) yes
C47 . C48 . H481 . 118.3 no
C49 . C48 . H481 . 119.8 no
C44 . C49 . C48 . 122.2(8) yes
C44 . C49 . H491 . 119.4 no
C48 . C49 . H491 . 118.3 no
C47 . C50 . C51 . 109.6(8) yes
C47 . C50 . C52 . 112.0(8) yes
C51 . C50 . C52 . 107.2(9) yes
C47 . C50 . C53 . 109.1(8) yes
C51 . C50 . C53 . 109.5(9) yes
C52 . C50 . C53 . 109.4(10) yes
C50 . C51 . H513 . 109.7 no
C50 . C51 . H511 . 109.1 no
H513 . C51 . H511 . 110.0 no
C50 . C51 . H512 . 108.1 no
H513 . C51 . H512 . 110.3 no
H511 . C51 . H512 . 109.6 no
C50 . C52 . H523 . 107.8 no
C50 . C52 . H521 . 111.7 no
H523 . C52 . H521 . 108.9 no
C50 . C52 . H522 . 109.7 no
H523 . C52 . H522 . 109.0 no
H521 . C52 . H522 . 109.7 no
C50 . C53 . H532 . 108.6 no
C50 . C53 . H533 . 111.0 no
H532 . C53 . H533 . 109.3 no
C50 . C53 . H531 . 109.6 no
H532 . C53 . H531 . 108.6 no
H533 . C53 . H531 . 109.7 no
C56 . C55 . C60 . 121.5(12) yes
C56 . C55 . H551 . 119.1 no
C60 . C55 . H551 . 119.4 no
C55 . C56 . C57 . 120.3(14) yes
C55 . C56 . C96 . 122.0(11) yes
C57 . C56 . C96 . 117.6(13) yes
C56 . C57 . C58 . 119.1(15) yes
C56 . C57 . H571 . 120.6 no
C58 . C57 . H571 . 120.2 no
C57 . C58 . C59 . 119.2(15) yes
C57 . C58 . H581 . 120.6 no
C59 . C58 . H581 . 120.2 no
C58 . C59 . C60 . 120.8(15) yes
C58 . C59 . H591 . 119.2 no
C60 . C59 . H591 . 120.0 no
C55 . C60 . C59 . 119.0(14) yes
C55 . C60 . C61 . 124.5(11) yes
C59 . C60 . C61 . 116.3(13) yes
C60 . C61 . O62 . 121.9(12) yes
C60 . C61 . N63 . 115.9(11) yes
O62 . C61 . N63 . 122.1(13) yes
C61 . N63 . C64 . 117.9(10) yes
C61 . N63 . H631 . 120.3 no
C64 . N63 . H631 . 121.7 no
N63 . C64 . C65 . 110.6(10) yes
N63 . C64 . H641 . 108.9 no
C65 . C64 . H641 . 109.9 no
N63 . C64 . H642 . 108.6 no
C65 . C64 . H642 . 109.4 no
H641 . C64 . H642 . 109.5 no
C64 . C65 . O66 . 108.7(10) yes
C64 . C65 . H652 . 110.3 no
O66 . C65 . H652 . 110.7 no
C64 . C65 . H651 . 108.4 no
O66 . C65 . H651 . 109.3 no
H652 . C65 . H651 . 109.5 no
C65 . O66 . C67 . 115.5(8) yes
O66 . C67 . C68 . 125.1(9) yes
O66 . C67 . C72 . 115.0(9) yes
C68 . C67 . C72 . 119.9(10) yes
C67 . C68 . C69 . 121.4(10) yes
C67 . C68 . H681 . 119.3 no
C69 . C68 . H681 . 119.3 no
C68 . C69 . C70 . 118.4(10) yes
C68 . C69 . H691 . 122.0 no
C70 . C69 . H691 . 119.6 no
C69 . C70 . C71 . 120.6(10) yes
C69 . C70 . O73 . 124.2(10) yes
C71 . C70 . O73 . 115.1(9) yes
C70 . C71 . C72 . 120.4(9) yes
C70 . C71 . H711 . 120.3 no
C72 . C71 . H711 . 119.3 no
C67 . C72 . C71 . 119.2(10) yes
C67 . C72 . H721 . 120.1 no
C71 . C72 . H721 . 120.7 no
C70 . O73 . C74 . 117.9(8) yes
O73 . C74 . C75 . 108.6(11) yes
O73 . C74 . H741 . 111.5 no
C75 . C74 . H741 . 110.3 no
O73 . C74 . H742 . 108.1 no
C75 . C74 . H742 . 108.0 no
H741 . C74 . H742 . 110.1 no
C74 . C75 . O76 . 110.3(11) yes
C74 . C75 . H752 . 111.7 no
O76 . C75 . H752 . 109.2 no
C74 . C75 . H751 . 109.0 no
O76 . C75 . H751 . 106.4 no
H752 . C75 . H751 . 110.1 no
C75 . O76 . C77 . 119.1(10) yes
O76 . C77 . C78 . 116.5(13) yes
O76 . C77 . H771 . 108.0 no
C78 . C77 . H771 . 108.4 no
O76 . C77 . H772 . 106.5 no
C78 . C77 . H772 . 107.8 no
H771 . C77 . H772 . 109.5 no
C77 . C78 . O79 . 115.0(13) yes
C77 . C78 . H782 . 108.6 no
O79 . C78 . H782 . 109.7 no
C77 . C78 . H781 . 106.7 no
O79 . C78 . H781 . 107.3 no
H782 . C78 . H781 . 109.4 no
C78 . O79 . C80 . 114.2(11) yes
O79 . C80 . C81 . 108.8(13) yes
O79 . C80 . H801 . 109.6 no
C81 . C80 . H801 . 110.4 no
O79 . C80 . H802 . 109.1 no
C81 . C80 . H802 . 109.5 no
H801 . C80 . H802 . 109.4 no
C80 . C81 . O82 . 111.2(12) yes
C80 . C81 . H812 . 107.5 no
O82 . C81 . H812 . 107.2 no
C80 . C81 . H811 . 109.8 no
O82 . C81 . H811 . 111.0 no
H812 . C81 . H811 . 110.0 no
C81 . O82 . C83 . 109.7(9) yes
O82 . C83 . C84 . 112.1(11) yes
O82 . C83 . H831 . 109.5 no
C84 . C83 . H831 . 109.0 no
O82 . C83 . H832 . 112.3 no
C84 . C83 . H832 . 104.2 no
H831 . C83 . H832 . 109.5 no
C83 . C84 . O85 . 123.7(20) yes
C83 . C84 . H841 . 124.6 no
O85 . C84 . H841 . 109.0 no
C84 . O85 . C86 . 133.9(17) yes
O85 . C86 . C87 . 125(2) yes
O85 . C86 . C91 . 119(2) yes
C87 . C86 . C91 . 115.7(17) yes
C86 . C87 . C88 . 121.0(17) yes
C86 . C87 . H871 . 118.2 no
C88 . C87 . H871 . 120.8 no
C87 . C88 . C89 . 123.0(14) yes
C87 . C88 . H881 . 120.0 no
C89 . C88 . H881 . 117.0 no
C88 . C89 . C90 . 116.3(12) yes
C88 . C89 . O92 . 118.5(10) yes
C90 . C89 . O92 . 125.2(11) yes
C89 . C90 . C91 . 118.7(14) yes
C89 . C90 . H901 . 119.9 no
C91 . C90 . H901 . 121.4 no
C90 . C91 . C86 . 125.3(16) yes
C90 . C91 . H911 . 117.7 no
C86 . C91 . H911 . 117.0 no
C89 . O92 . C93 . 118.1(9) yes
O92 . C93 . C94 . 108.0(9) yes
O92 . C93 . H931 . 109.0 no
C94 . C93 . H931 . 109.0 no
O92 . C93 . H932 . 110.6 no
C94 . C93 . H932 . 110.8 no
H931 . C93 . H932 . 109.3 no
C93 . C94 . N95 . 111.7(10) yes
C93 . C94 . H942 . 109.3 no
N95 . C94 . H942 . 108.7 no
C93 . C94 . H941 . 109.3 no
N95 . C94 . H941 . 108.8 no
H942 . C94 . H941 . 108.9 no
C94 . N95 . C96 . 123.1(11) yes
C94 . N95 . H951 . 118.4 no
C96 . N95 . H951 . 118.3 no
C56 . C96 . N95 . 120.1(11) yes
C56 . C96 . O97 . 121.7(12) yes
N95 . C96 . O97 . 118.0(13) yes
Fe1 . C102 . C103 . 70.8(6) yes
Fe1 . C102 . C106 . 68.9(5) yes
C103 . C102 . C106 . 108.0(10) yes
Fe1 . C102 . H1021 . 125.2 no
C103 . C102 . H1021 . 126.5 no
C106 . C102 . H1021 . 125.4 no
C102 . C103 . Fe1 . 69.3(6) yes
C102 . C103 . C104 . 108.4(10) yes
Fe1 . C103 . C104 . 68.8(6) yes
C102 . C103 . H1031 . 125.4 no
Fe1 . C103 . H1031 . 126.2 no
C104 . C103 . H1031 . 126.3 no
C103 . C104 . Fe1 . 71.1(7) yes
C103 . C104 . C105 . 109.8(10) yes
Fe1 . C104 . C105 . 70.0(6) yes
C103 . C104 . H1041 . 124.4 no
Fe1 . C104 . H1041 . 124.2 no
C105 . C104 . H1041 . 125.8 no
C104 . C105 . Fe1 . 70.3(7) yes
C104 . C105 . C106 . 107.7(10) yes
Fe1 . C105 . C106 . 69.1(6) yes
C104 . C105 . H1051 . 126.4 no
Fe1 . C105 . H1051 . 127.0 no
C106 . C105 . H1051 . 125.9 no
C105 . C106 . C102 . 106.2(9) yes
C105 . C106 . Fe1 . 68.9(5) yes
C102 . C106 . Fe1 . 69.8(5) yes
C105 . C106 . C107 . 131.2(10) yes
C102 . C106 . C107 . 122.5(9) yes
Fe1 . C106 . C107 . 122.7(6) yes
C106 . C107 . N108 . 112.0(7) yes
C106 . C107 . H1071 . 109.5 no
N108 . C107 . H1071 . 109.9 no
C106 . C107 . H1072 . 107.8 no
N108 . C107 . H1072 . 108.0 no
H1071 . C107 . H1072 . 109.6 no
C107 . N108 . C109 . 122.0(8) yes
C107 . N108 . H1081 . 118.7 no
C109 . N108 . H1081 . 119.3 no
N108 . C109 . O110 . 125.9(9) yes
N108 . C109 . C111 . 113.6(8) yes
O110 . C109 . C111 . 120.4(9) yes
C109 . C111 . C112 . 118.6(7) yes
C109 . C111 . C116 . 123.6(8) yes
C112 . C111 . C116 . 117.7(8) yes
C111 . C112 . N113 . 122.3(8) yes
C111 . C112 . H1121 . 118.1 no
N113 . C112 . H1121 . 119.6 no
C112 . N113 . C114 . 119.6(7) yes
C112 . N113 . C117 . 119.7(7) yes
C114 . N113 . C117 . 120.7(7) yes
N113 . C114 . C115 . 121.9(8) yes
N113 . C114 . H1141 . 118.6 no
C115 . C114 . H1141 . 119.5 no
C114 . C115 . C116 . 118.6(7) yes
C114 . C115 . C118 . 119.5(7) yes
C116 . C115 . C118 . 121.8(7) yes
C111 . C116 . C115 . 119.9(8) yes
C111 . C116 . H1161 . 120.7 no
C115 . C116 . H1161 . 119.4 no
N113 . C117 . H1173 . 110.1 no
N113 . C117 . H1172 . 109.5 no
H1173 . C117 . H1172 . 109.5 no
N113 . C117 . H1171 . 109.2 no
H1173 . C117 . H1171 . 109.3 no
H1172 . C117 . H1171 . 109.1 no
C115 . C118 . O119 . 119.4(7) yes
C115 . C118 . N120 . 116.0(7) yes
O119 . C118 . N120 . 124.6(7) yes
C118 . N120 . C121 . 128.2(7) yes
C118 . N120 . H1201 . 115.7 no
C121 . N120 . H1201 . 116.0 no
N120 . C121 . C122 . 123.7(7) yes
N120 . C121 . C126 . 116.5(7) yes
C122 . C121 . C126 . 119.8(7) yes
C121 . C122 . C123 . 119.9(8) yes
C121 . C122 . H1221 . 119.8 no
C123 . C122 . H1221 . 120.4 no
C122 . C123 . C124 . 121.5(8) yes
C122 . C123 . H1231 . 119.9 no
C124 . C123 . H1231 . 118.6 no
C123 . C124 . C125 . 117.6(7) yes
C123 . C124 . C127 . 123.1(7) yes
C125 . C124 . C127 . 119.0(7) yes
C124 . C125 . C126 . 121.8(8) yes
C124 . C125 . H1251 . 119.5 no
C126 . C125 . H1251 . 118.7 no
C121 . C126 . C125 . 119.4(8) yes
C121 . C126 . H1261 . 120.1 no
C125 . C126 . H1261 . 120.5 no
C124 . C127 . C128 . 112.5(6) yes
C124 . C127 . C134 . 103.3(6) yes
C128 . C127 . C134 . 113.0(6) yes
C124 . C127 . C144 . 112.6(6) yes
C128 . C127 . C144 . 102.7(6) yes
C134 . C127 . C144 . 113.1(6) yes
C127 . C128 . C129 . 118.8(7) yes
C127 . C128 . C133 . 122.3(8) yes
C129 . C128 . C133 . 118.6(8) yes
C128 . C129 . C130 . 121.6(8) yes
C128 . C129 . H1291 . 118.8 no
C130 . C129 . H1291 . 119.6 no
C129 . C130 . C131 . 118.7(9) yes
C129 . C130 . H1301 . 119.7 no
C131 . C130 . H1301 . 121.5 no
C130 . C131 . C132 . 119.1(9) yes
C130 . C131 . H1311 . 120.5 no
C132 . C131 . H1311 . 120.4 no
C131 . C132 . C133 . 120.2(9) yes
C131 . C132 . H1321 . 119.9 no
C133 . C132 . H1321 . 119.9 no
C128 . C133 . C132 . 121.8(9) yes
C128 . C133 . H1331 . 118.8 no
C132 . C133 . H1331 . 119.4 no
C127 . C134 . C135 . 120.5(7) yes
C127 . C134 . C139 . 124.5(7) yes
C135 . C134 . C139 . 114.7(7) yes
C134 . C135 . C136 . 122.5(8) yes
C134 . C135 . H1351 . 117.9 no
C136 . C135 . H1351 . 119.6 no
C135 . C136 . C137 . 121.2(8) yes
C135 . C136 . H1361 . 118.8 no
C137 . C136 . H1361 . 120.0 no
C136 . C137 . C138 . 116.8(8) yes
C136 . C137 . C140 . 122.9(8) yes
C138 . C137 . C140 . 120.3(9) yes
C137 . C138 . C139 . 122.2(9) yes
C137 . C138 . H1381 . 118.8 no
C139 . C138 . H1381 . 119.0 no
C138 . C139 . C134 . 122.5(8) yes
C138 . C139 . H1391 . 118.9 no
C134 . C139 . H1391 . 118.6 no
C137 . C140 . C141 . 111.3(8) yes
C137 . C140 . C142 . 109.0(8) yes
C141 . C140 . C142 . 107.2(10) yes
C137 . C140 . C143 . 111.7(8) yes
C141 . C140 . C143 . 105.0(9) yes
C142 . C140 . C143 . 112.4(9) yes
C140 . C141 . H1412 . 108.9 no
C140 . C141 . H1413 . 109.9 no
H1412 . C141 . H1413 . 109.4 no
C140 . C141 . H1411 . 109.4 no
H1412 . C141 . H1411 . 109.8 no
H1413 . C141 . H1411 . 109.6 no
C140 . C142 . H1422 . 109.2 no
C140 . C142 . H1421 . 109.6 no
H1422 . C142 . H1421 . 109.7 no
C140 . C142 . H1423 . 107.6 no
H1422 . C142 . H1423 . 110.1 no
H1421 . C142 . H1423 . 110.6 no
C140 . C143 . H1431 . 109.3 no
C140 . C143 . H1433 . 108.7 no
H1431 . C143 . H1433 . 109.4 no
C140 . C143 . H1432 . 110.1 no
H1431 . C143 . H1432 . 109.9 no
H1433 . C143 . H1432 . 109.5 no
C127 . C144 . C145 . 123.5(7) yes
C127 . C144 . C149 . 119.8(7) yes
C145 . C144 . C149 . 116.5(7) yes
C144 . C145 . C146 . 121.5(8) yes
C144 . C145 . H1451 . 120.4 no
C146 . C145 . H1451 . 118.1 no
C145 . C146 . C147 . 121.9(8) yes
C145 . C146 . H1461 . 118.6 no
C147 . C146 . H1461 . 119.5 no
C146 . C147 . C148 . 116.5(8) yes
C146 . C147 . C150 . 122.3(8) yes
C148 . C147 . C150 . 121.2(8) yes
C147 . C148 . C149 . 120.9(9) yes
C147 . C148 . H1481 . 119.7 no
C149 . C148 . H1481 . 119.4 no
C148 . C149 . C144 . 122.5(8) yes
C148 . C149 . H1491 . 118.4 no
C144 . C149 . H1491 . 119.0 no
C147 . C150 . C251 . 105.6(11) yes
C147 . C150 . C252 . 114.1(18) yes
C251 . C150 . C252 . 103(2) yes
C147 . C150 . C253 . 113.9(14) yes
C251 . C150 . C253 . 103.5(20) yes
C252 . C150 . C253 . 115(2) yes
C150 . C151 . H1511 . 108.6 no
C150 . C151 . H1512 . 109.0 no
H1511 . C151 . H1512 . 109.7 no
C150 . C151 . H1513 . 110.4 no
H1511 . C151 . H1513 . 109.8 no
H1512 . C151 . H1513 . 109.3 no
C150 . C152 . H1522 . 109.8 no
C150 . C152 . H1523 . 111.1 no
H1522 . C152 . H1523 . 109.4 no
C150 . C152 . H1521 . 106.9 no
H1522 . C152 . H1521 . 109.8 no
H1523 . C152 . H1521 . 109.8 no
C150 . C153 . H1533 . 109.5 no
C150 . C153 . H1532 . 110.6 no
H1533 . C153 . H1532 . 109.5 no
C150 . C153 . H1531 . 107.9 no
H1533 . C153 . H1531 . 109.5 no
H1532 . C153 . H1531 . 109.8 no
C156 . C155 . C160 . 121.1(14) yes
C156 . C155 . H1551 . 119.5 no
C160 . C155 . H1551 . 119.4 no
C155 . C156 . C157 . 118.2(16) yes
C155 . C156 . C196 . 123.5(15) yes
C157 . C156 . C196 . 118.3(15) yes
C156 . C157 . C158 . 115.8(18) yes
C156 . C157 . H1571 . 125.1 no
C158 . C157 . H1571 . 119.1 no
C157 . C158 . C159 . 128.5(20) yes
C157 . C158 . H1581 . 117.9 no
C159 . C158 . H1581 . 113.6 no
C158 . C159 . C160 . 114.2(16) yes
C158 . C159 . H1591 . 124.7 no
C160 . C159 . H1591 . 121.2 no
C159 . C160 . C155 . 122.0(15) yes
C159 . C160 . C161 . 118.4(13) yes
C155 . C160 . C161 . 119.4(12) yes
C160 . C161 . O162 . 120.7(12) yes
C160 . C161 . N163 . 119.5(11) yes
O162 . C161 . N163 . 119.8(13) yes
C161 . N163 . C164 . 122.7(11) yes
C161 . N163 . H1631 . 119.3 no
C164 . N163 . H1631 . 117.9 no
N163 . C164 . C165 . 112.7(10) yes
N163 . C164 . H1641 . 109.1 no
C165 . C164 . H1641 . 109.1 no
N163 . C164 . H1642 . 108.3 no
C165 . C164 . H1642 . 108.2 no
H1641 . C164 . H1642 . 109.5 no
C164 . C165 . O166 . 106.8(11) yes
C164 . C165 . H1651 . 111.1 no
O166 . C165 . H1651 . 110.8 no
C164 . C165 . H1652 . 109.2 no
O166 . C165 . H1652 . 109.5 no
H1651 . C165 . H1652 . 109.4 no
C165 . O166 . C167 . 115.7(9) yes
O166 . C167 . C168 . 125.3(10) yes
O166 . C167 . C172 . 112.9(10) yes
C168 . C167 . C172 . 121.8(11) yes
C167 . C168 . C169 . 119.9(10) yes
C167 . C168 . H1681 . 121.0 no
C169 . C168 . H1681 . 119.2 no
C168 . C169 . C170 . 120.3(10) yes
C168 . C169 . H1691 . 121.5 no
C170 . C169 . H1691 . 118.2 no
C169 . C170 . C171 . 119.1(10) yes
C169 . C170 . O173 . 125.0(10) yes
C171 . C170 . O173 . 115.9(9) yes
C170 . C171 . C172 . 120.3(10) yes
C170 . C171 . H1711 . 119.3 no
C172 . C171 . H1711 . 120.4 no
C167 . C172 . C171 . 118.5(10) yes
C167 . C172 . H1721 . 120.6 no
C171 . C172 . H1721 . 120.9 no
C170 . O173 . C174 . 116.4(8) yes
O173 . C174 . C175 . 109.1(11) yes
O173 . C174 . H1741 . 108.8 no
C175 . C174 . H1741 . 109.4 no
O173 . C174 . H1742 . 109.7 no
C175 . C174 . H1742 . 110.0 no
H1741 . C174 . H1742 . 109.9 no
C174 . C175 . O176 . 110.5(11) yes
C174 . C175 . H1751 . 109.3 no
O176 . C175 . H1751 . 109.3 no
C174 . C175 . H1752 . 109.8 no
O176 . C175 . H1752 . 108.8 no
H1751 . C175 . H1752 . 109.1 no
C175 . O176 . C177 . 113.4(9) yes
O176 . C177 . C178 . 114.5(12) yes
O176 . C177 . H1771 . 108.3 no
C178 . C177 . H1771 . 108.3 no
O176 . C177 . H1772 . 108.1 no
C178 . C177 . H1772 . 108.0 no
H1771 . C177 . H1772 . 109.5 no
C177 . C178 . O179 . 118.4(13) yes
C177 . C178 . H1781 . 108.5 no
O179 . C178 . H1781 . 107.8 no
C177 . C178 . H1782 . 104.9 no
O179 . C178 . H1782 . 105.8 no
H1781 . C178 . H1782 . 111.3 no
C178 . O179 . C180 . 119.3(11) yes
O179 . C180 . C181 . 118.1(13) yes
O179 . C180 . H1802 . 108.2 no
C181 . C180 . H1802 . 106.5 no
O179 . C180 . H1801 . 106.5 no
C181 . C180 . H1801 . 107.5 no
H1802 . C180 . H1801 . 110.0 no
C180 . C181 . O182 . 119.5(15) yes
C180 . C181 . H1811 . 120.3 no
O182 . C181 . H1811 . 120.0 no
C181 . O182 . C183 . 117.2(12) yes
O182 . C183 . C184 . 113.7(13) yes
O182 . C183 . H1832 . 107.4 no
C184 . C183 . H1832 . 107.7 no
O182 . C183 . H1831 . 109.1 no
C184 . C183 . H1831 . 109.2 no
H1832 . C183 . H1831 . 109.7 no
C183 . C184 . O185 . 117.9(17) yes
C183 . C184 . H1841 . 106.9 no
O185 . C184 . H1841 . 107.2 no
C183 . C184 . H1842 . 107.3 no
O185 . C184 . H1842 . 107.8 no
H1841 . C184 . H1842 . 109.5 no
C184 . O185 . C186 . 124.8(13) yes
O185 . C186 . C187 . 125.3(13) yes
O185 . C186 . C191 . 117.0(13) yes
C187 . C186 . C191 . 117.6(13) yes
C186 . C187 . C188 . 118.1(12) yes
C186 . C187 . H1871 . 119.6 no
C188 . C187 . H1871 . 122.3 no
C187 . C188 . C189 . 120.1(11) yes
C187 . C188 . H1881 . 119.4 no
C189 . C188 . H1881 . 120.4 no
C188 . C189 . C190 . 122.1(13) yes
C188 . C189 . O192 . 115.8(10) yes
C190 . C189 . O192 . 122.1(11) yes
C189 . C190 . C191 . 117.6(12) yes
C189 . C190 . H1901 . 121.2 no
C191 . C190 . H1901 . 121.1 no
C186 . C191 . C190 . 124.3(13) yes
C186 . C191 . H1911 . 117.4 no
C190 . C191 . H1911 . 118.4 no
C189 . O192 . C193 . 117.4(10) yes
O192 . C193 . C194 . 110.1(12) yes
O192 . C193 . H1932 . 110.1 no
C194 . C193 . H1932 . 109.2 no
O192 . C193 . H1931 . 109.6 no
C194 . C193 . H1931 . 109.2 no
H1932 . C193 . H1931 . 108.7 no
C193 . C194 . N195 . 111.3(11) yes
C193 . C194 . H1942 . 110.8 no
N195 . C194 . H1942 . 111.7 no
C193 . C194 . H1941 . 107.0 no
N195 . C194 . H1941 . 106.2 no
H1942 . C194 . H1941 . 109.7 no
C194 . N195 . C196 . 118.8(14) yes
C194 . N195 . H1951 . 120.3 no
C196 . N195 . H1951 . 120.9 no
C156 . C196 . N195 . 117.7(13) yes
C156 . C196 . O197 . 119.9(18) yes
N195 . C196 . O197 . 122.3(18) yes
C150 . C251 . H2511 . 107.5 no
C150 . C251 . H2512 . 109.4 no
H2511 . C251 . H2512 . 109.7 no
C150 . C251 . H2513 . 110.9 no
H2511 . C251 . H2513 . 109.5 no
H2512 . C251 . H2513 . 109.7 no
C150 . C252 . H2523 . 111.0 no
C150 . C252 . H2522 . 106.8 no
H2523 . C252 . H2522 . 109.5 no
C150 . C252 . H2521 . 110.7 no
H2523 . C252 . H2521 . 109.4 no
H2522 . C252 . H2521 . 109.4 no
C150 . C253 . H2531 . 106.9 no
C150 . C253 . H2532 . 110.0 no
H2531 . C253 . H2532 . 109.5 no
C150 . C253 . H2533 . 111.5 no
H2531 . C253 . H2533 . 109.5 no
H2532 . C253 . H2533 . 109.5 no
Cl303 . C300 . Cl305 . 111.8(10) yes
Cl303 . C300 . Cl307 . 114.8(14) yes
Cl305 . C300 . Cl307 . 112.3(13) yes
Cl303 . C300 . H3001 . 106.4 no
Cl305 . C300 . H3001 . 104.9 no
Cl307 . C300 . H3001 . 105.7 no
Cl302 . C301 . Cl304 . 105.2(5) yes
Cl302 . C301 . Cl306 . 104.3(5) yes
Cl304 . C301 . Cl306 . 105.5(5) yes
Cl302 . C301 . H3011 . 112.9 no
Cl304 . C301 . H3011 . 113.9 no
Cl306 . C301 . H3011 . 114.1 no
Cl309 . C308 . Cl310 . 110.7(17) yes
Cl309 . C308 . Cl311 . 112.2(9) yes
Cl310 . C308 . Cl311 . 101.5(12) yes
Cl309 . C308 . H3081 . 110.4 no
Cl310 . C308 . H3081 . 112.9 no
Cl311 . C308 . H3081 . 108.8 no
Cl313 . C312 . Cl314 . 108.7(6) yes
Cl313 . C312 . Cl315 . 110.3(5) yes
Cl314 . C312 . Cl315 . 111.3(6) yes
Cl313 . C312 . H3121 . 109.7 no
Cl314 . C312 . H3121 . 109.2 no
Cl315 . C312 . H3121 . 107.6 no
Cl317 . C316 . Cl319 . 108.6(17) yes
Cl317 . C316 . Cl321 . 113.8(15) yes
Cl319 . C316 . Cl321 . 110.2(18) yes
Cl317 . C316 . H3161 . 108.4 no
Cl319 . C316 . H3161 . 107.3 no
Cl321 . C316 . H3161 . 108.4 no
Cl324 . C323 . Cl325 . 114(3) yes
Cl324 . C323 . Cl326 . 110.8(15) yes
Cl325 . C323 . Cl326 . 111.2(18) yes
Cl324 . C323 . H3231 . 105.2 no
Cl325 . C323 . H3231 . 106.9 no
Cl326 . C323 . H3231 . 109.0 no
Cl330 . C327 . Cl329 . 110(3) yes
Cl330 . C327 . Cl328 . 103(2) yes
Cl329 . C327 . Cl328 . 110(2) yes
Cl330 . C327 . H3271 . 110.5 no
Cl329 . C327 . H3271 . 108.7 no
Cl328 . C327 . H3271 . 114.8 no
Cl318 . C328 . Cl320 . 111(4) yes
Cl318 . C328 . Cl322 . 100(4) yes
Cl320 . C328 . Cl322 . 111(4) yes
Cl318 . C328 . H3281 . 111.5 no
Cl320 . C328 . H3281 . 111.4 no
Cl322 . C328 . H3281 . 110.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . C2 . 2.040(9) yes
Fe1 . C3 . 2.032(10) yes
Fe1 . C4 . 2.052(11) yes
Fe1 . C5 . 2.047(10) yes
Fe1 . C6 . 2.032(9) yes
Fe1 . C102 . 2.040(9) yes
Fe1 . C103 . 2.059(10) yes
Fe1 . C104 . 2.030(11) yes
Fe1 . C105 . 2.026(11) yes
Fe1 . C106 . 2.028(9) yes
C2 . C3 . 1.405(14) yes
C2 . C6 . 1.419(13) yes
C2 . H21 . 0.979 no
C3 . C4 . 1.410(15) yes
C3 . H31 . 0.984 no
C4 . C5 . 1.409(14) yes
C4 . H41 . 0.978 no
C5 . C6 . 1.422(13) yes
C5 . H51 . 0.974 no
C6 . C7 . 1.488(13) yes
C7 . N8 . 1.479(11) yes
C7 . H72 . 0.982 no
C7 . H71 . 0.971 no
N8 . C9 . 1.300(12) yes
N8 . H81 . 0.858 no
C9 . O10 . 1.251(11) yes
C9 . C11 . 1.496(12) yes
C11 . C12 . 1.350(12) yes
C11 . C16 . 1.384(11) yes
C12 . N13 . 1.350(11) yes
C12 . H121 . 0.924 no
N13 . C14 . 1.335(10) yes
N13 . C17 . 1.497(11) yes
C14 . C15 . 1.389(11) yes
C14 . H141 . 0.923 no
C15 . C16 . 1.385(11) yes
C15 . C18 . 1.491(11) yes
C16 . H161 . 0.939 no
C17 . H173 . 0.958 no
C17 . H171 . 0.954 no
C17 . H172 . 0.947 no
C18 . O19 . 1.224(9) yes
C18 . N20 . 1.355(10) yes
N20 . C21 . 1.417(10) yes
N20 . H201 . 0.850 no
C21 . C22 . 1.391(11) yes
C21 . C26 . 1.401(11) yes
C22 . C23 . 1.378(11) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.364(11) yes
C23 . H231 . 0.932 no
C24 . C25 . 1.407(11) yes
C24 . C27 . 1.551(10) yes
C25 . C26 . 1.384(11) yes
C25 . H251 . 0.928 no
C26 . H261 . 0.926 no
C27 . C28 . 1.552(11) yes
C27 . C34 . 1.569(11) yes
C27 . C44 . 1.552(11) yes
C28 . C29 . 1.398(11) yes
C28 . C33 . 1.378(11) yes
C29 . C30 . 1.365(11) yes
C29 . H291 . 0.921 no
C30 . C31 . 1.381(12) yes
C30 . H301 . 0.921 no
C31 . C32 . 1.394(13) yes
C31 . H311 . 0.932 no
C32 . C33 . 1.370(12) yes
C32 . H321 . 0.928 no
C33 . H331 . 0.928 no
C34 . C35 . 1.385(11) yes
C34 . C39 . 1.365(11) yes
C35 . C36 . 1.408(11) yes
C35 . H351 . 0.935 no
C36 . C37 . 1.379(13) yes
C36 . H361 . 0.930 no
C37 . C38 . 1.361(13) yes
C37 . C40 . 1.543(13) yes
C38 . C39 . 1.408(11) yes
C38 . H381 . 0.932 no
C39 . H391 . 0.923 no
C40 . C41 . 1.470(15) yes
C40 . C42 . 1.531(16) yes
C40 . C43 . 1.484(16) yes
C41 . H412 . 0.961 no
C41 . H411 . 0.961 no
C41 . H413 . 0.963 no
C42 . H421 . 0.962 no
C42 . H422 . 0.967 no
C42 . H423 . 0.956 no
C43 . H433 . 0.959 no
C43 . H431 . 0.961 no
C43 . H432 . 0.957 no
C44 . C45 . 1.407(11) yes
C44 . C49 . 1.384(11) yes
C45 . C46 . 1.388(11) yes
C45 . H451 . 0.935 no
C46 . C47 . 1.379(12) yes
C46 . H461 . 0.928 no
C47 . C48 . 1.381(12) yes
C47 . C50 . 1.550(12) yes
C48 . C49 . 1.380(11) yes
C48 . H481 . 0.931 no
C49 . H491 . 0.932 no
C50 . C51 . 1.541(15) yes
C50 . C52 . 1.497(15) yes
C50 . C53 . 1.542(14) yes
C51 . H513 . 0.960 no
C51 . H511 . 0.960 no
C51 . H512 . 0.967 no
C52 . H523 . 0.955 no
C52 . H521 . 0.961 no
C52 . H522 . 0.958 no
C53 . H532 . 0.960 no
C53 . H533 . 0.963 no
C53 . H531 . 0.962 no
C55 . C56 . 1.349(17) yes
C55 . C60 . 1.383(16) yes
C55 . H551 . 0.925 no
C56 . C57 . 1.393(17) yes
C56 . C96 . 1.482(18) yes
C57 . C58 . 1.40(2) yes
C57 . H571 . 0.930 no
C58 . C59 . 1.39(2) yes
C58 . H581 . 0.929 no
C59 . C60 . 1.373(17) yes
C59 . H591 . 0.931 no
C60 . C61 . 1.491(18) yes
C61 . O62 . 1.233(14) yes
C61 . N63 . 1.378(14) yes
N63 . C64 . 1.475(16) yes
N63 . H631 . 0.863 no
C64 . C65 . 1.497(16) yes
C64 . H641 . 0.969 no
C64 . H642 . 0.978 no
C65 . O66 . 1.418(12) yes
C65 . H652 . 0.978 no
C65 . H651 . 0.978 no
O66 . C67 . 1.400(12) yes
C67 . C68 . 1.380(14) yes
C67 . C72 . 1.392(13) yes
C68 . C69 . 1.376(15) yes
C68 . H681 . 0.922 no
C69 . C70 . 1.383(14) yes
C69 . H691 . 0.934 no
C70 . C71 . 1.393(14) yes
C70 . O73 . 1.372(12) yes
C71 . C72 . 1.372(14) yes
C71 . H711 . 0.927 no
C72 . H721 . 0.926 no
O73 . C74 . 1.417(13) yes
C74 . C75 . 1.458(9) yes
C74 . H741 . 0.983 no
C74 . H742 . 0.977 no
C75 . O76 . 1.423(15) yes
C75 . H752 . 0.965 no
C75 . H751 . 0.974 no
O76 . C77 . 1.450(16) yes
C77 . C78 . 1.455(9) yes
C77 . H771 . 0.970 no
C77 . H772 . 0.973 no
C78 . O79 . 1.405(17) yes
C78 . H782 . 0.974 no
C78 . H781 . 0.971 no
O79 . C80 . 1.386(16) yes
C80 . C81 . 1.467(9) yes
C80 . H801 . 0.970 no
C80 . H802 . 0.973 no
C81 . O82 . 1.428(16) yes
C81 . H812 . 0.981 no
C81 . H811 . 0.976 no
O82 . C83 . 1.441(16) yes
C83 . C84 . 1.469(9) yes
C83 . H831 . 0.975 no
C83 . H832 . 0.971 no
C84 . O85 . 1.113(19) yes
C84 . H841 . 0.929 no
O85 . C86 . 1.324(19) yes
C86 . C87 . 1.42(2) yes
C86 . C91 . 1.33(2) yes
C87 . C88 . 1.336(17) yes
C87 . H871 . 0.936 no
C88 . C89 . 1.385(16) yes
C88 . H881 . 0.930 no
C89 . C90 . 1.410(15) yes
C89 . O92 . 1.353(12) yes
C90 . C91 . 1.372(17) yes
C90 . H901 . 0.929 no
C91 . H911 . 0.934 no
O92 . C93 . 1.419(13) yes
C93 . C94 . 1.487(16) yes
C93 . H931 . 0.975 no
C93 . H932 . 0.970 no
C94 . N95 . 1.489(15) yes
C94 . H942 . 0.968 no
C94 . H941 . 0.968 no
N95 . C96 . 1.316(14) yes
N95 . H951 . 0.859 no
C96 . O97 . 1.271(14) yes
C102 . C103 . 1.400(14) yes
C102 . C106 . 1.434(14) yes
C102 . H1021 . 0.975 no
C103 . C104 . 1.403(17) yes
C103 . H1031 . 0.985 no
C104 . C105 . 1.377(16) yes
C104 . H1041 . 0.982 no
C105 . C106 . 1.454(14) yes
C105 . H1051 . 0.982 no
C106 . C107 . 1.505(13) yes
C107 . N108 . 1.490(11) yes
C107 . H1071 . 0.968 no
C107 . H1072 . 0.970 no
N108 . C109 . 1.320(12) yes
N108 . H1081 . 0.858 no
C109 . O110 . 1.218(11) yes
C109 . C111 . 1.513(12) yes
C111 . C112 . 1.377(12) yes
C111 . C116 . 1.389(11) yes
C112 . N113 . 1.345(11) yes
C112 . H1121 . 0.928 no
N113 . C114 . 1.323(10) yes
N113 . C117 . 1.471(11) yes
C114 . C115 . 1.379(12) yes
C114 . H1141 . 0.919 no
C115 . C116 . 1.381(11) yes
C115 . C118 . 1.515(11) yes
C116 . H1161 . 0.934 no
C117 . H1173 . 0.963 no
C117 . H1172 . 0.952 no
C117 . H1171 . 0.957 no
C118 . O119 . 1.227(9) yes
C118 . N120 . 1.349(10) yes
N120 . C121 . 1.421(10) yes
N120 . H1201 . 0.859 no
C121 . C122 . 1.388(11) yes
C121 . C126 . 1.394(11) yes
C122 . C123 . 1.378(11) yes
C122 . H1221 . 0.928 no
C123 . C124 . 1.385(11) yes
C123 . H1231 . 0.932 no
C124 . C125 . 1.401(11) yes
C124 . C127 . 1.547(11) yes
C125 . C126 . 1.372(11) yes
C125 . H1251 . 0.921 no
C126 . H1261 . 0.931 no
C127 . C128 . 1.564(11) yes
C127 . C134 . 1.541(11) yes
C127 . C144 . 1.566(11) yes
C128 . C129 . 1.373(11) yes
C128 . C133 . 1.366(11) yes
C129 . C130 . 1.377(12) yes
C129 . H1291 . 0.924 no
C130 . C131 . 1.409(13) yes
C130 . H1301 . 0.928 no
C131 . C132 . 1.379(14) yes
C131 . H1311 . 0.950 no
C132 . C133 . 1.361(13) yes
C132 . H1321 . 0.929 no
C133 . H1331 . 0.934 no
C134 . C135 . 1.401(11) yes
C134 . C139 . 1.379(11) yes
C135 . C136 . 1.391(12) yes
C135 . H1351 . 0.929 no
C136 . C137 . 1.377(13) yes
C136 . H1361 . 0.931 no
C137 . C138 . 1.363(13) yes
C137 . C140 . 1.557(13) yes
C138 . C139 . 1.390(12) yes
C138 . H1381 . 0.931 no
C139 . H1391 . 0.931 no
C140 . C141 . 1.517(15) yes
C140 . C142 . 1.506(14) yes
C140 . C143 . 1.512(15) yes
C141 . H1412 . 0.966 no
C141 . H1413 . 0.963 no
C141 . H1411 . 0.962 no
C142 . H1422 . 0.959 no
C142 . H1421 . 0.963 no
C142 . H1423 . 0.965 no
C143 . H1431 . 0.959 no
C143 . H1433 . 0.963 no
C143 . H1432 . 0.956 no
C144 . C145 . 1.381(10) yes
C144 . C149 . 1.381(11) yes
C145 . C146 . 1.392(11) yes
C145 . H1451 . 0.929 no
C146 . C147 . 1.383(12) yes
C146 . H1461 . 0.925 no
C147 . C148 . 1.396(13) yes
C147 . C150 . 1.549(13) yes
C148 . C149 . 1.385(13) yes
C148 . H1481 . 0.929 no
C149 . H1491 . 0.931 no
C150 . C251 . 1.69(3) yes
C150 . C252 . 1.51(4) yes
C150 . C253 . 1.44(3) yes
C151 . H1511 . 0.961 no
C151 . H1512 . 0.962 no
C151 . H1513 . 0.960 no
C152 . H1522 . 0.958 no
C152 . H1523 . 0.962 no
C152 . H1521 . 0.958 no
C153 . H1533 . 0.957 no
C153 . H1532 . 0.958 no
C153 . H1531 . 0.959 no
C155 . C156 . 1.380(18) yes
C155 . C160 . 1.364(16) yes
C155 . H1551 . 0.932 no
C156 . C157 . 1.47(2) yes
C156 . C196 . 1.48(2) yes
C157 . C158 . 1.28(2) yes
C157 . H1571 . 0.929 no
C158 . C159 . 1.41(2) yes
C158 . H1581 . 0.931 no
C159 . C160 . 1.376(17) yes
C159 . H1591 . 0.932 no
C160 . C161 . 1.458(18) yes
C161 . O162 . 1.254(14) yes
C161 . N163 . 1.336(15) yes
N163 . C164 . 1.415(16) yes
N163 . H1631 . 0.863 no
C164 . C165 . 1.495(17) yes
C164 . H1641 . 0.950 no
C164 . H1642 . 0.950 no
C165 . O166 . 1.437(13) yes
C165 . H1651 . 0.976 no
C165 . H1652 . 0.971 no
O166 . C167 . 1.397(13) yes
C167 . C168 . 1.326(15) yes
C167 . C172 . 1.414(14) yes
C168 . C169 . 1.398(15) yes
C168 . H1681 . 0.928 no
C169 . C170 . 1.403(14) yes
C169 . H1691 . 0.928 no
C170 . C171 . 1.381(14) yes
C170 . O173 . 1.374(12) yes
C171 . C172 . 1.395(14) yes
C171 . H1711 . 0.928 no
C172 . H1721 . 0.950 no
O173 . C174 . 1.409(13) yes
C174 . C175 . 1.457(9) yes
C174 . H1741 . 0.977 no
C174 . H1742 . 0.970 no
C175 . O176 . 1.380(15) yes
C175 . H1751 . 0.971 no
C175 . H1752 . 0.966 no
O176 . C177 . 1.389(15) yes
C177 . C178 . 1.441(9) yes
C177 . H1771 . 0.950 no
C177 . H1772 . 0.950 no
C178 . O179 . 1.344(15) yes
C178 . H1781 . 0.965 no
C178 . H1782 . 0.971 no
O179 . C180 . 1.325(16) yes
C180 . C181 . 1.445(9) yes
C180 . H1802 . 0.968 no
C180 . H1801 . 0.967 no
C181 . O182 . 1.316(17) yes
C181 . H1811 . 0.930 no
O182 . C183 . 1.443(17) yes
C183 . C184 . 1.469(9) yes
C183 . H1832 . 0.970 no
C183 . H1831 . 0.974 no
C184 . O185 . 1.312(19) yes
C184 . H1841 . 0.950 no
C184 . H1842 . 0.950 no
O185 . C186 . 1.350(15) yes
C186 . C187 . 1.394(16) yes
C186 . C191 . 1.391(17) yes
C187 . C188 . 1.417(16) yes
C187 . H1871 . 0.927 no
C188 . C189 . 1.376(15) yes
C188 . H1881 . 0.931 no
C189 . C190 . 1.345(15) yes
C189 . O192 . 1.387(14) yes
C190 . C191 . 1.358(17) yes
C190 . H1901 . 0.931 no
C191 . H1911 . 0.927 no
O192 . C193 . 1.471(14) yes
C193 . C194 . 1.45(2) yes
C193 . H1932 . 0.971 no
C193 . H1931 . 0.974 no
C194 . N195 . 1.435(18) yes
C194 . H1942 . 0.973 no
C194 . H1941 . 0.972 no
N195 . C196 . 1.324(19) yes
N195 . H1951 . 0.866 no
C196 . O197 . 1.264(17) yes
C251 . H2511 . 0.962 no
C251 . H2512 . 0.961 no
C251 . H2513 . 0.960 no
C252 . H2523 . 0.958 no
C252 . H2522 . 0.961 no
C252 . H2521 . 0.960 no
C253 . H2531 . 0.950 no
C253 . H2532 . 0.950 no
C253 . H2533 . 0.950 no
C300 . Cl303 . 1.68(2) yes
C300 . Cl305 . 1.730(19) yes
C300 . Cl307 . 1.67(2) yes
C300 . H3001 . 0.981 no
C301 . Cl302 . 1.793(9) yes
C301 . Cl304 . 1.764(9) yes
C301 . Cl306 . 1.788(8) yes
C301 . H3011 . 0.981 no
C308 . Cl309 . 1.73(2) yes
C308 . Cl310 . 1.62(2) yes
C308 . Cl311 . 1.90(2) yes
C308 . H3081 . 0.985 no
C312 . Cl313 . 1.770(11) yes
C312 . Cl314 . 1.740(11) yes
C312 . Cl315 . 1.735(11) yes
C312 . H3121 . 0.992 no
C316 . Cl317 . 1.77(3) yes
C316 . Cl319 . 1.75(4) yes
C316 . Cl321 . 1.73(3) yes
C316 . H3161 . 0.985 no
Cl318 . C328 . 1.80(6) yes
Cl320 . C328 . 1.77(7) yes
Cl322 . C328 . 1.70(6) yes
C323 . Cl324 . 1.70(3) yes
C323 . Cl325 . 1.66(4) yes
C323 . Cl326 . 1.70(3) yes
C323 . H3231 . 0.989 no
Cl328 . C327 . 1.66(4) yes
Cl329 . C327 . 1.77(3) yes
Cl330 . C327 . 1.90(5) yes
C327 . H3271 . 0.985 no
C328 . H3281 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C17 . H173 . O76 . 168 0.96 2.41 3.348(18) yes
C17 . H171 . O82 . 126 0.95 2.57 3.224(18) yes
C33 . H331 . C35 . 121 0.93 2.54 3.114(18) yes
C64 . H642 . O10 2_655 149 0.98 2.49 3.367(18) yes
C83 . H831 . O197 2_755 153 0.97 2.30 3.202(18) yes
C117 . H1173 . O176 . 158 0.96 2.52 3.436(18) yes
C117 . H1173 . O179 . 132 0.96 2.53 3.255(18) yes
C308 . H3081 . O197 . 160 0.98 1.91 2.851(18) yes
C312 . H3121 . O19 2_655 170 0.99 2.27 3.255(18) yes
C323 . H3231 . O119 . 149 0.99 2.21 3.105(18) yes
C327 . H3231 . O119 . 142 0.97 2.21 3.033(18) yes
C323 . H3271 . O119 . 166 1.06 2.06 3.105(18) yes
C327 . H3271 . O119 . 167 0.99 2.06 3.033(18) yes
C316 . H3161 . O119 . 155 0.99 2.44 3.361(18) yes
C328 . H3161 . O119 . 152 0.78 2.44 3.148(18) yes
C316 . H3281 . O119 . 162 1.18 2.22 3.361(18) yes
C328 . H3281 . O119 . 164 0.95 2.22 3.148(18) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 134 45 ' '
2 0.500 0.500 0.000 204 62 ' '
3 0.462 0.855 0.330 17 2 ' '
4 0.538 0.145 0.670 17 2 ' '
