#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:13:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179236 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315687.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_4315687
loop_
_publ_author_name
'Pavel A. Stuzhin'
'Sergei E. Nefedov'
'Roman S. Kumeev'
'Anwar Ul-Haq'
'Vadim V. Minin'
'Svetlana S. Ivanova'
_publ_section_title
;
 Effects of Solvation on the Spin State of Iron(III) in
 2,8,12,18-Tetrabutyl-3,7,13,17-tetramethyl-5,10-diazaporphyrinatoiron(III)
 Chloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4802
_journal_page_last               4813
_journal_paper_doi               10.1021/ic9012075
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C77 H101 Cl5 Fe2 N12'
_chemical_formula_weight         1483.65
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.801(5)
_cell_angle_beta                 94.753(5)
_cell_angle_gamma                110.297(4)
_cell_formula_units_Z            2
_cell_length_a                   12.398(3)
_cell_length_b                   13.190(3)
_cell_length_c                   24.410(8)
_cell_measurement_reflns_used    1488
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.46
_cell_measurement_theta_min      2.46
_cell_volume                     3694.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.2547
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19490
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.9287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         12728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2196
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                5076
_reflns_number_total             12728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9012075_si_002.cif
_cod_data_source_block           feclmbdap
_cod_original_cell_volume        3694.8(17)
_cod_database_code               4315687
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.84201(10) 0.15676(10) 0.31097(5) 0.0249(3) Uani 1 1 d . . .
Fe2 Fe 0.22550(10) 0.18273(10) 0.23704(5) 0.0224(3) Uani 1 1 d . . .
Cl1 Cl 0.72175(17) 0.08707(18) 0.37364(8) 0.0290(6) Uani 1 1 d . . .
Cl2 Cl 0.34898(17) 0.26014(18) 0.17426(8) 0.0289(6) Uani 1 1 d . . .
Cl3 Cl 0.3606(2) 0.3962(3) 0.01875(13) 0.0860(11) Uani 1 1 d . . .
Cl4 Cl 0.2946(2) 0.5415(2) 0.09307(15) 0.0798(10) Uani 1 1 d . . .
Cl5 Cl 0.1437(2) 0.3181(2) 0.06183(10) 0.0497(7) Uani 1 1 d . . .
N1 N 0.9838(5) 0.2511(6) 0.3612(3) 0.0230(17) Uani 1 1 d . . .
N2 N 0.9175(5) 0.0480(5) 0.2956(3) 0.0221(17) Uani 1 1 d . . .
N3 N 0.7786(6) -0.0801(6) 0.2226(3) 0.0283(18) Uani 1 1 d . . .
N4 N 0.7388(5) 0.0880(6) 0.2394(3) 0.0276(18) Uani 1 1 d . . .
N5 N 0.8069(5) 0.2911(5) 0.3047(3) 0.0210(16) Uani 1 1 d . . .
N6 N 0.9421(5) 0.4169(6) 0.3806(3) 0.0257(17) Uani 1 1 d . . .
N7 N 0.3337(5) 0.2551(5) 0.3043(2) 0.0204(16) Uani 1 1 d . . .
N8 N 0.2665(5) 0.0530(6) 0.2408(3) 0.0250(17) Uani 1 1 d . . .
N9 N 0.1238(6) -0.0758(6) 0.1683(3) 0.0288(15) Uani 1 1 d . . .
N10 N 0.0883(5) 0.0905(5) 0.1862(2) 0.0228(17) Uani 1 1 d . . .
N11 N 0.1566(5) 0.2938(6) 0.2501(3) 0.0264(18) Uani 1 1 d . . .
N12 N 0.2929(5) 0.4205(6) 0.3238(3) 0.0269(18) Uani 1 1 d . . .
C1 C 1.0020(7) 0.3521(7) 0.3894(3) 0.027(2) Uani 1 1 d . . .
C2 C 1.1009(7) 0.3840(7) 0.4310(3) 0.029(2) Uani 1 1 d . . .
C3 C 1.1449(7) 0.4901(7) 0.4691(3) 0.035(2) Uani 1 1 d . . .
H3A H 1.2246 0.5043 0.4854 0.052 Uiso 1 1 calc R . .
H3B H 1.0955 0.4860 0.4988 0.052 Uiso 1 1 calc R . .
H3C H 1.1435 0.5493 0.4482 0.052 Uiso 1 1 calc R . .
C4 C 1.1458(7) 0.3038(7) 0.4276(3) 0.026(2) Uani 1 1 d . . .
C5 C 1.2513(6) 0.2984(7) 0.4629(4) 0.028(2) Uani 1 1 d . . .
H5A H 1.2837 0.2515 0.4406 0.034 Uiso 1 1 calc R . .
H5B H 1.3110 0.3727 0.4703 0.034 Uiso 1 1 calc R . .
C6 C 1.2320(7) 0.2585(7) 0.5147(4) 0.038(3) Uani 1 1 d . . .
H6A H 1.1935 0.3014 0.5357 0.046 Uiso 1 1 calc R . .
H6B H 1.3084 0.2726 0.5361 0.046 Uiso 1 1 calc R . .
C7 C 1.1588(7) 0.1364(8) 0.5121(3) 0.038(2) Uani 1 1 d . . .
H7A H 1.0780 0.1243 0.4971 0.046 Uiso 1 1 calc R . .
H7B H 1.1887 0.0937 0.4858 0.046 Uiso 1 1 calc R . .
C8 C 1.1581(7) 0.0936(8) 0.5669(4) 0.049(3) Uani 1 1 d . . .
H8A H 1.1030 0.0183 0.5625 0.073 Uiso 1 1 calc R . .
H8B H 1.1348 0.1391 0.5943 0.073 Uiso 1 1 calc R . .
H8C H 1.2359 0.0955 0.5797 0.073 Uiso 1 1 calc R . .
C9 C 1.0710(7) 0.2181(8) 0.3830(3) 0.027(2) Uani 1 1 d . . .
C10 C 1.0854(7) 0.1222(7) 0.3661(3) 0.025(2) Uani 1 1 d . . .
H10A H 1.1504 0.1102 0.3835 0.030 Uiso 1 1 calc R . .
C11 C 1.0135(7) 0.0428(7) 0.3261(3) 0.023(2) Uani 1 1 d . . .
C12 C 1.0262(7) -0.0621(7) 0.3086(3) 0.029(2) Uani 1 1 d . . .
C13 C 1.1191(6) -0.0990(7) 0.3359(3) 0.025(2) Uani 1 1 d . . .
H13A H 1.1266 -0.1594 0.3108 0.030 Uiso 1 1 calc R . .
H13B H 1.1945 -0.0377 0.3416 0.030 Uiso 1 1 calc R . .
C14 C 1.0900(7) -0.1373(7) 0.3917(4) 0.035(2) Uani 1 1 d . . .
H14A H 1.0803 -0.0772 0.4160 0.042 Uiso 1 1 calc R . .
H14B H 1.0150 -0.1992 0.3855 0.042 Uiso 1 1 calc R . .
C15 C 1.1796(7) -0.1725(8) 0.4212(4) 0.039(3) Uani 1 1 d . . .
H15A H 1.2551 -0.1110 0.4276 0.046 Uiso 1 1 calc R . .
H15B H 1.1891 -0.2335 0.3974 0.046 Uiso 1 1 calc R . .
C16 C 1.1457(8) -0.2093(8) 0.4771(4) 0.049(3) Uani 1 1 d . . .
H16A H 1.2089 -0.2257 0.4965 0.073 Uiso 1 1 calc R . .
H16B H 1.0753 -0.2748 0.4706 0.073 Uiso 1 1 calc R . .
H16C H 1.1314 -0.1508 0.4999 0.073 Uiso 1 1 calc R . .
C17 C 0.9375(7) -0.1186(7) 0.2694(3) 0.026(2) Uani 1 1 d . . .
C18 C 0.9078(7) -0.2282(7) 0.2380(4) 0.041(3) Uani 1 1 d . . .
H18A H 0.8907 -0.2828 0.2636 0.061 Uiso 1 1 calc R . .
H18B H 0.9734 -0.2310 0.2189 0.061 Uiso 1 1 calc R . .
H18C H 0.8397 -0.2438 0.2106 0.061 Uiso 1 1 calc R . .
C19 C 0.8695(7) -0.0497(7) 0.2609(3) 0.030(2) Uani 1 1 d . . .
C20 C 0.7199(7) -0.0142(7) 0.2123(3) 0.027(2) Uani 1 1 d . . .
C21 C 0.6255(7) -0.0449(7) 0.1681(3) 0.026(2) Uani 1 1 d . . .
C22 C 0.5814(7) -0.1515(7) 0.1315(3) 0.037(2) Uani 1 1 d . . .
H22A H 0.5128 -0.1564 0.1068 0.056 Uiso 1 1 calc R . .
H22B H 0.5606 -0.2109 0.1543 0.056 Uiso 1 1 calc R . .
H22C H 0.6418 -0.1576 0.1093 0.056 Uiso 1 1 calc R . .
C23 C 0.5871(7) 0.0410(7) 0.1694(3) 0.027(2) Uani 1 1 d . . .
C24 C 0.4911(6) 0.0499(7) 0.1294(3) 0.026(2) Uani 1 1 d . . .
H24A H 0.4311 -0.0237 0.1187 0.032 Uiso 1 1 calc R . .
H24B H 0.4545 0.0962 0.1492 0.032 Uiso 1 1 calc R . .
C25 C 0.5291(8) 0.0968(7) 0.0769(4) 0.038(2) Uani 1 1 d . . .
H25A H 0.4590 0.0853 0.0509 0.046 Uiso 1 1 calc R . .
H25B H 0.5727 0.0550 0.0592 0.046 Uiso 1 1 calc R . .
C26 C 0.6039(9) 0.2174(7) 0.0849(4) 0.049(3) Uani 1 1 d . . .
H26A H 0.6780 0.2283 0.1077 0.059 Uiso 1 1 calc R . .
H26B H 0.5640 0.2590 0.1058 0.059 Uiso 1 1 calc R . .
C27 C 0.6305(9) 0.2641(8) 0.0301(4) 0.059(3) Uani 1 1 d . . .
H27A H 0.6844 0.3399 0.0382 0.088 Uiso 1 1 calc R . .
H27B H 0.5584 0.2614 0.0091 0.088 Uiso 1 1 calc R . .
H27C H 0.6656 0.2205 0.0080 0.088 Uiso 1 1 calc R . .
C28 C 0.6576(6) 0.1233(7) 0.2133(3) 0.021(2) Uani 1 1 d . . .
C29 C 0.6457(7) 0.2225(7) 0.2303(3) 0.025(2) Uani 1 1 d . . .
H29A H 0.5833 0.2371 0.2117 0.030 Uiso 1 1 calc R . .
C30 C 0.7167(7) 0.3003(7) 0.2716(3) 0.023(2) Uani 1 1 d . . .
C31 C 0.7067(7) 0.4073(6) 0.2873(3) 0.022(2) Uani 1 1 d . . .
C32 C 0.6242(7) 0.4497(7) 0.2577(3) 0.025(2) Uani 1 1 d . . .
H32A H 0.6197 0.5127 0.2819 0.030 Uiso 1 1 calc R . .
H32B H 0.5461 0.3921 0.2516 0.030 Uiso 1 1 calc R . .
C33 C 0.6566(6) 0.4851(7) 0.2024(3) 0.026(2) Uani 1 1 d . . .
H33A H 0.7387 0.5348 0.2078 0.031 Uiso 1 1 calc R . .
H33B H 0.6508 0.4198 0.1767 0.031 Uiso 1 1 calc R . .
C34 C 0.5849(7) 0.5411(7) 0.1754(3) 0.034(2) Uani 1 1 d . . .
H34A H 0.5939 0.6089 0.1998 0.041 Uiso 1 1 calc R . .
H34B H 0.5023 0.4932 0.1711 0.041 Uiso 1 1 calc R . .
C35 C 0.6179(8) 0.5697(7) 0.1188(3) 0.038(2) Uani 1 1 d . . .
H35A H 0.5657 0.6028 0.1023 0.058 Uiso 1 1 calc R . .
H35B H 0.6113 0.5032 0.0946 0.058 Uiso 1 1 calc R . .
H35C H 0.6979 0.6215 0.1230 0.058 Uiso 1 1 calc R . .
C36 C 0.7938(7) 0.4592(7) 0.3283(3) 0.028(2) Uani 1 1 d . . .
C37 C 0.8262(7) 0.5717(7) 0.3595(3) 0.034(2) Uani 1 1 d . . .
H37A H 0.7583 0.5937 0.3577 0.051 Uiso 1 1 calc R . .
H37B H 0.8880 0.6231 0.3428 0.051 Uiso 1 1 calc R . .
H37C H 0.8536 0.5718 0.3983 0.051 Uiso 1 1 calc R . .
C38 C 0.8542(7) 0.3872(7) 0.3409(3) 0.020(2) Uani 1 1 d . . .
C39 C 0.3540(7) 0.3574(7) 0.3312(3) 0.024(2) Uani 1 1 d . . .
C40 C 0.4529(7) 0.3895(7) 0.3729(3) 0.027(2) Uani 1 1 d . . .
C41 C 0.4989(7) 0.4989(7) 0.4094(4) 0.036(2) Uani 1 1 d . . .
H41A H 0.5306 0.4903 0.4461 0.053 Uiso 1 1 calc R . .
H41B H 0.4358 0.5267 0.4134 0.053 Uiso 1 1 calc R . .
H41C H 0.5602 0.5505 0.3925 0.053 Uiso 1 1 calc R . .
C42 C 0.4943(7) 0.3090(7) 0.3719(3) 0.027(2) Uani 1 1 d . . .
C43 C 0.5949(7) 0.3022(7) 0.4091(3) 0.024(2) Uani 1 1 d . . .
H43A H 0.6571 0.3751 0.4173 0.029 Uiso 1 1 calc R . .
H43B H 0.6267 0.2514 0.3897 0.029 Uiso 1 1 calc R . .
C44 C 0.5561(7) 0.2622(7) 0.4639(3) 0.034(2) Uani 1 1 d . . .
H44A H 0.6256 0.2723 0.4901 0.040 Uiso 1 1 calc R . .
H44B H 0.5151 0.3076 0.4806 0.040 Uiso 1 1 calc R . .
C45 C 0.4763(7) 0.1420(7) 0.4563(3) 0.034(2) Uani 1 1 d . . .
H45A H 0.4041 0.1325 0.4323 0.041 Uiso 1 1 calc R . .
H45B H 0.5150 0.0967 0.4374 0.041 Uiso 1 1 calc R . .
C46 C 0.4458(8) 0.1026(8) 0.5117(4) 0.047(3) Uani 1 1 d . . .
H46A H 0.4048 0.0234 0.5058 0.070 Uiso 1 1 calc R . .
H46B H 0.3960 0.1385 0.5276 0.070 Uiso 1 1 calc R . .
H46C H 0.5171 0.1208 0.5373 0.070 Uiso 1 1 calc R . .
C47 C 0.4211(6) 0.2242(7) 0.3279(3) 0.022(2) Uani 1 1 d . . .
C48 C 0.4347(7) 0.1260(7) 0.3107(3) 0.022(2) Uani 1 1 d . . .
H48A H 0.4989 0.1135 0.3287 0.027 Uiso 1 1 calc R . .
C49 C 0.3634(7) 0.0454(7) 0.2699(3) 0.025(2) Uani 1 1 d . . .
C50 C 0.3731(7) -0.0580(7) 0.2536(4) 0.029(2) Uani 1 1 d . . .
C51 C 0.4656(7) -0.0962(7) 0.2782(3) 0.028(2) Uani 1 1 d . . .
H51A H 0.4873 -0.1396 0.2485 0.034 Uiso 1 1 calc R . .
H51B H 0.5354 -0.0320 0.2934 0.034 Uiso 1 1 calc R . .
C52 C 0.4259(8) -0.1642(8) 0.3233(4) 0.039(2) Uani 1 1 d . . .
H52A H 0.3505 -0.2226 0.3091 0.047 Uiso 1 1 calc R . .
H52B H 0.4129 -0.1177 0.3546 0.047 Uiso 1 1 calc R . .
C53 C 0.5108(9) -0.2174(8) 0.3455(4) 0.055(2) Uani 1 1 d . . .
H53A H 0.5839 -0.1591 0.3629 0.066 Uiso 1 1 calc R . .
H53B H 0.4769 -0.2610 0.3746 0.066 Uiso 1 1 calc R . .
C54 C 0.5380(9) -0.2895(8) 0.3017(4) 0.055(2) Uani 1 1 d . . .
H54A H 0.5882 -0.3240 0.3188 0.082 Uiso 1 1 calc R . .
H54B H 0.5779 -0.2457 0.2742 0.082 Uiso 1 1 calc R . .
H54C H 0.4659 -0.3460 0.2833 0.082 Uiso 1 1 calc R . .
C55 C 0.2861(7) -0.1129(7) 0.2135(3) 0.025(2) Uani 1 1 d . . .
C56 C 0.2539(7) -0.2243(7) 0.1819(4) 0.043(3) Uani 1 1 d . . .
H56A H 0.3025 -0.2614 0.1979 0.064 Uiso 1 1 calc R . .
H56B H 0.2659 -0.2183 0.1430 0.064 Uiso 1 1 calc R . .
H56C H 0.1722 -0.2663 0.1840 0.064 Uiso 1 1 calc R . .
C57 C 0.2184(7) -0.0449(7) 0.2049(3) 0.026(2) Uani 1 1 d . . .
C58 C 0.0637(7) -0.0130(8) 0.1602(3) 0.0288(15) Uani 1 1 d . . .
C59 C -0.0369(7) -0.0478(7) 0.1202(3) 0.029(2) Uani 1 1 d . . .
C60 C -0.0867(7) -0.1574(7) 0.0856(3) 0.034(2) Uani 1 1 d . . .
H60A H -0.1077 -0.1488 0.0472 0.051 Uiso 1 1 calc R . .
H60B H -0.1559 -0.2025 0.1004 0.051 Uiso 1 1 calc R . .
H60C H -0.0290 -0.1928 0.0866 0.051 Uiso 1 1 calc R . .
C61 C -0.0739(7) 0.0376(8) 0.1196(3) 0.027(2) Uani 1 1 d . . .
C62 C -0.1691(7) 0.0468(7) 0.0791(3) 0.032(2) Uani 1 1 d . . .
H62A H -0.2263 -0.0271 0.0654 0.038 Uiso 1 1 calc R . .
H62B H -0.2098 0.0893 0.0988 0.038 Uiso 1 1 calc R . .
C63 C -0.1218(7) 0.1015(8) 0.0304(3) 0.040(3) Uani 1 1 d . . .
H63A H -0.0498 0.0881 0.0241 0.048 Uiso 1 1 calc R . .
H63B H -0.1009 0.1813 0.0400 0.048 Uiso 1 1 calc R . .
C64 C -0.2034(8) 0.0644(9) -0.0233(4) 0.059(3) Uani 1 1 d . . .
H64A H -0.1711 0.1132 -0.0508 0.071 Uiso 1 1 calc R . .
H64B H -0.2789 0.0701 -0.0165 0.071 Uiso 1 1 calc R . .
C65 C -0.2232(8) -0.0555(9) -0.0475(4) 0.060(3) Uani 1 1 d . . .
H65A H -0.2704 -0.0740 -0.0839 0.091 Uiso 1 1 calc R . .
H65B H -0.2634 -0.1051 -0.0223 0.091 Uiso 1 1 calc R . .
H65C H -0.1482 -0.0629 -0.0516 0.091 Uiso 1 1 calc R . .
C66 C 0.0013(7) 0.1217(7) 0.1620(3) 0.025(2) Uani 1 1 d . . .
C67 C -0.0098(7) 0.2210(7) 0.1769(3) 0.026(2) Uani 1 1 d . . .
H67A H -0.0709 0.2355 0.1571 0.031 Uiso 1 1 calc R . .
C68 C 0.0603(7) 0.3001(7) 0.2181(3) 0.026(2) Uani 1 1 d . . .
C69 C 0.0471(7) 0.4036(7) 0.2353(3) 0.026(2) Uani 1 1 d . . .
C70 C -0.0402(7) 0.4433(7) 0.2058(3) 0.031(2) Uani 1 1 d . . .
H70A H -0.1168 0.3835 0.1987 0.037 Uiso 1 1 calc R . .
H70B H -0.0479 0.5046 0.2301 0.037 Uiso 1 1 calc R . .
C71 C -0.0054(7) 0.4802(8) 0.1522(3) 0.035(2) Uani 1 1 d . . .
H71A H -0.0004 0.4180 0.1275 0.042 Uiso 1 1 calc R . .
H71B H 0.0728 0.5376 0.1592 0.042 Uiso 1 1 calc R . .
C72 C -0.0891(8) 0.5250(8) 0.1223(4) 0.041(3) Uani 1 1 d . . .
H72A H -0.0896 0.5908 0.1456 0.049 Uiso 1 1 calc R . .
H72B H -0.1685 0.4696 0.1176 0.049 Uiso 1 1 calc R . .
C73 C -0.0561(9) 0.5549(9) 0.0646(4) 0.062(3) Uani 1 1 d . . .
H73A H -0.1078 0.5892 0.0487 0.093 Uiso 1 1 calc R . .
H73B H -0.0639 0.4886 0.0400 0.093 Uiso 1 1 calc R . .
H73C H 0.0243 0.6060 0.0687 0.093 Uiso 1 1 calc R . .
C74 C 0.1331(7) 0.4585(7) 0.2777(3) 0.022(2) Uani 1 1 d . . .
C75 C 0.1593(7) 0.5675(7) 0.3103(3) 0.031(2) Uani 1 1 d . . .
H75A H 0.1395 0.6157 0.2864 0.047 Uiso 1 1 calc R . .
H75B H 0.2420 0.5990 0.3244 0.047 Uiso 1 1 calc R . .
H75C H 0.1135 0.5599 0.3415 0.047 Uiso 1 1 calc R . .
C76 C 0.1998(7) 0.3896(7) 0.2859(3) 0.026(2) Uani 1 1 d . . .
C77 C 0.2865(7) 0.4065(7) 0.0748(4) 0.037(2) Uani 1 1 d . . .
H77A H 0.3247 0.3852 0.1071 0.044 Uiso 1 1 calc R . .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N5 Fe1 N2 157.4(3) . . ?
N5 Fe1 N1 86.7(3) . . ?
N2 Fe1 N1 89.2(3) . . ?
N5 Fe1 N4 88.8(3) . . ?
N2 Fe1 N4 86.8(3) . . ?
N1 Fe1 N4 158.0(3) . . ?
N5 Fe1 Cl1 98.81(19) . . ?
N2 Fe1 Cl1 103.77(19) . . ?
N1 Fe1 Cl1 100.7(2) . . ?
N4 Fe1 Cl1 101.2(2) . . ?
N11 Fe2 N10 90.6(3) . . ?
N11 Fe2 N8 163.0(3) . . ?
N10 Fe2 N8 87.5(3) . . ?
N11 Fe2 N7 87.2(3) . . ?
N10 Fe2 N7 162.9(3) . . ?
N8 Fe2 N7 89.7(3) . . ?
N11 Fe2 Cl2 99.3(2) . . ?
N10 Fe2 Cl2 100.4(2) . . ?
N8 Fe2 Cl2 97.67(19) . . ?
N7 Fe2 Cl2 96.7(2) . . ?
C1 N1 C9 106.8(7) . . ?
C1 N1 Fe1 126.3(6) . . ?
C9 N1 Fe1 125.7(6) . . ?
C11 N2 C19 106.0(7) . . ?
C11 N2 Fe1 126.6(6) . . ?
C19 N2 Fe1 125.9(5) . . ?
C19 N3 C20 122.0(8) . . ?
C20 N4 C28 106.0(7) . . ?
C20 N4 Fe1 125.7(6) . . ?
C28 N4 Fe1 127.3(5) . . ?
C30 N5 C38 106.4(7) . . ?
C30 N5 Fe1 126.9(5) . . ?
C38 N5 Fe1 125.5(5) . . ?
C38 N6 C1 120.8(7) . . ?
C39 N7 C47 105.1(6) . . ?
C39 N7 Fe2 126.6(6) . . ?
C47 N7 Fe2 127.1(5) . . ?
C49 N8 C57 104.6(7) . . ?
C49 N8 Fe2 128.0(6) . . ?
C57 N8 Fe2 126.0(5) . . ?
C58 N9 C57 122.6(8) . . ?
C58 N10 C66 103.7(6) . . ?
C58 N10 Fe2 128.6(6) . . ?
C66 N10 Fe2 127.1(6) . . ?
C76 N11 C68 104.9(7) . . ?
C76 N11 Fe2 128.2(5) . . ?
C68 N11 Fe2 126.2(5) . . ?
C39 N12 C76 121.7(8) . . ?
N6 C1 N1 127.7(7) . . ?
N6 C1 C2 122.1(8) . . ?
N1 C1 C2 110.2(8) . . ?
C4 C2 C1 107.9(8) . . ?
C4 C2 C3 128.0(8) . . ?
C1 C2 C3 124.1(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C9 106.4(7) . . ?
C2 C4 C5 128.3(8) . . ?
C9 C4 C5 125.2(8) . . ?
C6 C5 C4 116.8(7) . . ?
C6 C5 H5A 108.1 . . ?
C4 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 C7 116.5(7) . . ?
C5 C6 H6A 108.2 . . ?
C7 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C6 114.6(8) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 125.7(8) . . ?
C10 C9 C4 125.7(8) . . ?
N1 C9 C4 108.6(8) . . ?
C11 C10 C9 124.8(8) . . ?
C11 C10 H10A 117.6 . . ?
C9 C10 H10A 117.6 . . ?
C10 C11 N2 125.3(8) . . ?
C10 C11 C12 125.3(7) . . ?
N2 C11 C12 109.4(7) . . ?
C17 C12 C11 107.4(7) . . ?
C17 C12 C13 128.5(8) . . ?
C11 C12 C13 123.9(7) . . ?
C14 C13 C12 111.9(7) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 114.4(7) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 111.8(7) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 C19 106.7(8) . . ?
C12 C17 C18 130.1(8) . . ?
C19 C17 C18 123.1(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N2 127.7(8) . . ?
N3 C19 C17 121.7(8) . . ?
N2 C19 C17 110.5(7) . . ?
N3 C20 N4 127.6(7) . . ?
N3 C20 C21 121.8(8) . . ?
N4 C20 C21 110.6(8) . . ?
C23 C21 C20 106.0(8) . . ?
C23 C21 C22 129.9(7) . . ?
C20 C21 C22 124.1(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C28 107.7(7) . . ?
C21 C23 C24 126.3(8) . . ?
C28 C23 C24 125.9(8) . . ?
C25 C24 C23 115.3(7) . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26 115.6(7) . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 113.7(8) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 123.6(7) . . ?
N4 C28 C23 109.7(7) . . ?
C29 C28 C23 126.7(7) . . ?
C30 C29 C28 124.9(8) . . ?
C30 C29 H29A 117.5 . . ?
C28 C29 H29A 117.5 . . ?
C29 C30 N5 125.6(8) . . ?
C29 C30 C31 124.4(8) . . ?
N5 C30 C31 110.0(7) . . ?
C36 C31 C30 105.3(7) . . ?
C36 C31 C32 129.1(8) . . ?
C30 C31 C32 125.1(7) . . ?
C31 C32 C33 114.4(6) . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 115.5(7) . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 113.0(7) . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 C38 109.0(8) . . ?
C31 C36 C37 128.6(8) . . ?
C38 C36 C37 122.4(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 N5 129.1(8) . . ?
N6 C38 C36 121.6(7) . . ?
N5 C38 C36 109.3(7) . . ?
N12 C39 N7 127.8(7) . . ?
N12 C39 C40 121.8(8) . . ?
N7 C39 C40 110.3(8) . . ?
C42 C40 C39 108.4(8) . . ?
C42 C40 C41 128.3(8) . . ?
C39 C40 C41 123.4(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 C47 106.1(7) . . ?
C40 C42 C43 128.4(8) . . ?
C47 C42 C43 125.5(8) . . ?
C42 C43 C44 110.9(6) . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 113.1(7) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 111.9(7) . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C48 123.6(7) . . ?
N7 C47 C42 110.1(7) . . ?
C48 C47 C42 126.3(7) . . ?
C49 C48 C47 125.7(8) . . ?
C49 C48 H48A 117.1 . . ?
C47 C48 H48A 117.1 . . ?
C48 C49 N8 122.9(8) . . ?
C48 C49 C50 126.3(8) . . ?
N8 C49 C50 110.7(7) . . ?
C55 C50 C49 107.5(8) . . ?
C55 C50 C51 127.2(8) . . ?
C49 C50 C51 125.3(8) . . ?
C52 C51 C50 112.1(7) . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C50 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 C53 114.7(7) . . ?
C51 C52 H52A 108.6 . . ?
C53 C52 H52A 108.6 . . ?
C51 C52 H52B 108.6 . . ?
C53 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C54 C53 C52 113.6(8) . . ?
C54 C53 H53A 108.8 . . ?
C52 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 107.3(7) . . ?
C50 C55 C56 130.5(8) . . ?
C57 C55 C56 122.2(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C57 N8 127.2(8) . . ?
N9 C57 C55 122.9(8) . . ?
N8 C57 C55 109.9(6) . . ?
N9 C58 N10 126.4(8) . . ?
N9 C58 C59 121.5(8) . . ?
N10 C58 C59 112.2(8) . . ?
C61 C59 C58 106.7(8) . . ?
C61 C59 C60 128.5(8) . . ?
C58 C59 C60 124.7(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 C66 106.2(7) . . ?
C59 C61 C62 127.2(8) . . ?
C66 C61 C62 126.4(8) . . ?
C63 C62 C61 112.0(7) . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 C64 115.0(8) . . ?
C62 C63 H63A 108.5 . . ?
C64 C63 H63A 108.5 . . ?
C62 C63 H63B 108.5 . . ?
C64 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
C63 C64 C65 112.1(9) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 N10 123.8(7) . . ?
C67 C66 C61 125.1(8) . . ?
N10 C66 C61 111.1(7) . . ?
C68 C67 C66 125.1(8) . . ?
C68 C67 H67A 117.5 . . ?
C66 C67 H67A 117.5 . . ?
C67 C68 N11 124.9(8) . . ?
C67 C68 C69 125.4(8) . . ?
N11 C68 C69 109.6(7) . . ?
C74 C69 C68 107.3(7) . . ?
C74 C69 C70 128.4(8) . . ?
C68 C69 C70 124.0(7) . . ?
C71 C70 C69 112.1(7) . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 C72 113.5(7) . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 C73 112.5(7) . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72B 109.1 . . ?
C73 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 C76 106.3(7) . . ?
C69 C74 C75 129.6(8) . . ?
C76 C74 C75 124.1(7) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N12 C76 N11 126.3(8) . . ?
N12 C76 C74 121.8(8) . . ?
N11 C76 C74 111.9(7) . . ?
Cl3 C77 Cl5 111.4(5) . . ?
Cl3 C77 Cl4 111.1(5) . . ?
Cl5 C77 Cl4 110.8(5) . . ?
Cl3 C77 H77A 107.8 . . ?
Cl5 C77 H77A 107.8 . . ?
Cl4 C77 H77A 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.983(7) . ?
Fe1 N2 1.989(7) . ?
Fe1 N1 1.990(6) . ?
Fe1 N4 2.004(7) . ?
Fe1 Cl1 2.263(3) . ?
Fe2 N11 1.948(7) . ?
Fe2 N10 1.954(6) . ?
Fe2 N8 1.955(7) . ?
Fe2 N7 1.959(6) . ?
Fe2 Cl2 2.314(3) . ?
Cl3 C77 1.729(9) . ?
Cl4 C77 1.757(9) . ?
Cl5 C77 1.731(8) . ?
N1 C1 1.370(10) . ?
N1 C9 1.386(9) . ?
N2 C11 1.376(9) . ?
N2 C19 1.377(10) . ?
N3 C19 1.320(10) . ?
N3 C20 1.342(10) . ?
N4 C20 1.374(10) . ?
N4 C28 1.383(9) . ?
N5 C30 1.372(9) . ?
N5 C38 1.379(9) . ?
N6 C38 1.317(9) . ?
N6 C1 1.333(10) . ?
N7 C39 1.368(10) . ?
N7 C47 1.387(9) . ?
N8 C49 1.383(9) . ?
N8 C57 1.394(9) . ?
N9 C58 1.310(10) . ?
N9 C57 1.327(9) . ?
N10 C58 1.365(10) . ?
N10 C66 1.392(9) . ?
N11 C76 1.370(10) . ?
N11 C68 1.404(9) . ?
N12 C39 1.321(10) . ?
N12 C76 1.332(9) . ?
C1 C2 1.436(11) . ?
C2 C4 1.354(11) . ?
C2 C3 1.498(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.478(11) . ?
C4 C5 1.532(10) . ?
C5 C6 1.425(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.541(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.504(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.365(11) . ?
C10 C11 1.358(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.471(11) . ?
C12 C17 1.340(10) . ?
C12 C13 1.528(10) . ?
C13 C14 1.527(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.504(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.538(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.456(11) . ?
C17 C18 1.474(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.439(10) . ?
C21 C23 1.370(11) . ?
C21 C22 1.486(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.429(10) . ?
C23 C24 1.521(10) . ?
C24 C25 1.518(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.543(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.394(11) . ?
C29 C30 1.365(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.474(11) . ?
C31 C36 1.343(10) . ?
C31 C32 1.496(10) . ?
C32 C33 1.512(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.493(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.519(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.440(11) . ?
C36 C37 1.499(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C40 1.436(11) . ?
C40 C42 1.329(11) . ?
C40 C41 1.513(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.455(10) . ?
C42 C43 1.516(10) . ?
C43 C44 1.539(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.533(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.528(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.392(11) . ?
C48 C49 1.375(10) . ?
C48 H48A 0.9500 . ?
C49 C50 1.431(11) . ?
C50 C55 1.337(10) . ?
C50 C51 1.508(11) . ?
C51 C52 1.496(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.546(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.496(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.444(11) . ?
C55 C56 1.491(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 C59 1.425(11) . ?
C59 C61 1.356(11) . ?
C59 C60 1.494(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.435(11) . ?
C61 C62 1.522(10) . ?
C62 C63 1.509(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.511(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.559(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.380(11) . ?
C67 C68 1.367(11) . ?
C67 H67A 0.9500 . ?
C68 C69 1.455(11) . ?
C69 C74 1.364(10) . ?
C69 C70 1.519(10) . ?
C70 C71 1.487(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.532(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.549(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.443(10) . ?
C74 C75 1.486(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 H77A 1.0000 . ?
