#------------------------------------------------------------------------------
#$Date: 2023-12-12 17:35:32 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/47/7014705.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_7014705
loop_
_publ_author_name
'Ni, Zhaoping'
'Fiedler, Stephanie R.'
'Shores, Matthew P.'
_publ_section_title
;
 Investigation of anion-dependence in the spin-state switching
 properties of [(H2bip)2Fe(6-Mebpy)]X2.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              944
_journal_page_last               950
_journal_paper_doi               10.1039/c0dt01079k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C27 H38 Fe N10, 2(C24 H20 B)'
_chemical_formula_sum            'C75 H78 B2 Fe N10'
_chemical_formula_weight         1196.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.726(5)
_cell_length_b                   14.829(3)
_cell_length_c                   37.103(7)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.20
_cell_volume                     12897(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            95303
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         11001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+20.3163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                8351
_reflns_number_total             11001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01079K.TXT
_cod_data_source_block           2-RT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.093829(17) 0.61223(3) 0.121517(11) 0.04582(13) Uani 1 1 d . . .
N1 N 0.01954(10) 0.56416(17) 0.08744(6) 0.0483(6) Uani 1 1 d . . .
N2 N -0.05358(11) 0.45760(18) 0.08749(8) 0.0629(7) Uani 1 1 d . . .
H2A H -0.0637 0.4082 0.0968 0.075 Uiso 1 1 calc R . .
N3 N 0.02637(12) 0.35369(18) 0.13338(8) 0.0692(8) Uani 1 1 d . A .
H3A H -0.0020 0.3274 0.1203 0.083 Uiso 1 1 calc R . .
N4 N 0.07619(11) 0.48924(18) 0.14654(7) 0.0590(7) Uani 1 1 d . A .
N5 N 0.15320(11) 0.53907(19) 0.09700(7) 0.0635(7) Uani 1 1 d . . .
N6 N 0.24579(13) 0.4799(2) 0.11032(9) 0.0828(10) Uani 1 1 d . . .
H6E H 0.2786 0.4844 0.1238 0.099 Uiso 1 1 calc R . .
N7 N 0.27105(11) 0.6269(2) 0.15766(9) 0.0776(9) Uani 1 1 d . B .
H7E H 0.2980 0.6001 0.1489 0.093 Uiso 1 1 calc R . .
N8 N 0.17218(11) 0.64411(17) 0.15400(7) 0.0560(7) Uani 1 1 d . B .
N9 N 0.08937(10) 0.74181(17) 0.09517(7) 0.0533(6) Uani 1 1 d . C .
N10 N 0.04319(10) 0.68978(19) 0.15213(7) 0.0569(7) Uani 1 1 d . . .
B1 B 0.40606(16) 0.6499(3) 0.08163(11) 0.0562(9) Uani 1 1 d . . .
B2 B 0.28679(16) 0.1461(3) 0.16795(10) 0.0565(9) Uani 1 1 d . . .
C1 C -0.01689(14) 0.6158(2) 0.05969(10) 0.0692(10) Uani 1 1 d . . .
H1A H 0.0066 0.6442 0.0438 0.083 Uiso 1 1 calc R . .
H1B H -0.0356 0.6632 0.0715 0.083 Uiso 1 1 calc R . .
C2 C -0.06124(16) 0.5595(3) 0.03724(10) 0.0817(11) Uani 1 1 d . . .
H2B H -0.0876 0.5985 0.0219 0.098 Uiso 1 1 calc R . .
H2C H -0.0430 0.5206 0.0215 0.098 Uiso 1 1 calc R . .
C3 C -0.09350(15) 0.5033(3) 0.05990(11) 0.0786(11) Uani 1 1 d . . .
H3B H -0.1189 0.5410 0.0715 0.094 Uiso 1 1 calc R . .
H3C H -0.1163 0.4594 0.0447 0.094 Uiso 1 1 calc R . .
C4 C -0.00150(12) 0.4906(2) 0.09876(8) 0.0462(7) Uani 1 1 d . . .
C5 C 0.03685(13) 0.4414(2) 0.12819(8) 0.0499(7) Uani 1 1 d . . .
C6 C 0.0635(2) 0.3034(3) 0.16128(13) 0.1075(17) Uani 1 1 d . . .
H6A H 0.0428 0.2899 0.1812 0.129 Uiso 0.412(15) 1 calc PR A 1
H6B H 0.0738 0.2467 0.1510 0.129 Uiso 0.412(15) 1 calc PR A 1
H6C H 0.0409 0.2586 0.1716 0.129 Uiso 0.588(15) 1 d PR A 2
H6D H 0.0920 0.2718 0.1500 0.129 Uiso 0.588(15) 1 d PR A 2
C7A C 0.1139(5) 0.3515(6) 0.1751(3) 0.072(4) Uiso 0.412(15) 1 d P A 1
H7A H 0.1256 0.3316 0.2000 0.087 Uiso 0.412(15) 1 calc PR A 1
H7B H 0.1433 0.3317 0.1613 0.087 Uiso 0.412(15) 1 calc PR A 1
C7B C 0.0892(4) 0.3567(4) 0.1889(2) 0.067(3) Uiso 0.588(15) 1 d P A 2
H7C H 0.1192 0.3225 0.2036 0.081 Uiso 0.588(15) 1 calc PR A 2
H7D H 0.0614 0.3729 0.2044 0.081 Uiso 0.588(15) 1 calc PR A 2
C8 C 0.11521(18) 0.4444(3) 0.17541(11) 0.0860(12) Uani 1 1 d . . .
H8A H 0.1538 0.4638 0.1737 0.103 Uiso 0.412(15) 1 calc PR A 1
H8B H 0.1065 0.4649 0.1988 0.103 Uiso 0.412(15) 1 calc PR A 1
H8C H 0.1239 0.4851 0.1960 0.103 Uiso 0.588(15) 1 d PR A 2
H8D H 0.1506 0.4309 0.1665 0.103 Uiso 0.588(15) 1 d PR A 2
C9 C 0.13826(18) 0.4701(3) 0.06863(12) 0.0987(15) Uani 1 1 d . . .
H9A H 0.1106 0.4950 0.0492 0.118 Uiso 1 1 calc R . .
H9B H 0.1207 0.4192 0.0790 0.118 Uiso 1 1 calc R . .
C10 C 0.18898(18) 0.4384(3) 0.05323(13) 0.1016(16) Uani 1 1 d . . .
H10A H 0.2026 0.4866 0.0392 0.122 Uiso 1 1 calc R . .
H10B H 0.1781 0.3882 0.0368 0.122 Uiso 1 1 calc R . .
C11 C 0.2364(2) 0.4090(3) 0.08278(13) 0.0940(14) Uani 1 1 d . . .
H11A H 0.2259 0.3532 0.0938 0.113 Uiso 1 1 calc R . .
H11B H 0.2710 0.3986 0.0725 0.113 Uiso 1 1 calc R . .
C12 C 0.20452(14) 0.5380(2) 0.11494(9) 0.0596(8) Uani 1 1 d . . .
C13 C 0.21674(13) 0.6082(2) 0.14417(9) 0.0539(7) Uani 1 1 d . . .
C14 C 0.28514(17) 0.6921(3) 0.18708(12) 0.0993(15) Uani 1 1 d . . .
H14A H 0.3204 0.7229 0.1845 0.119 Uiso 0.544(10) 1 calc PR B 1
H14B H 0.2905 0.6613 0.2104 0.119 Uiso 0.544(10) 1 calc PR B 1
H14C H 0.3185 0.6717 0.2035 0.119 Uiso 0.456(10) 1 d PR B 2
H14D H 0.2941 0.7498 0.1771 0.119 Uiso 0.456(10) 1 d PR B 2
C15A C 0.2370(3) 0.7595(5) 0.1854(2) 0.076(3) Uiso 0.544(10) 1 d P B 1
H15A H 0.2426 0.7963 0.2073 0.091 Uiso 0.544(10) 1 calc PR B 1
H15B H 0.2374 0.7991 0.1646 0.091 Uiso 0.544(10) 1 calc PR B 1
C15B C 0.2386(4) 0.7070(7) 0.2057(3) 0.079(3) Uiso 0.456(10) 1 d P B 2
H15C H 0.2455 0.7623 0.2196 0.094 Uiso 0.456(10) 1 calc PR B 2
H15D H 0.2373 0.6582 0.2229 0.094 Uiso 0.456(10) 1 calc PR B 2
C16 C 0.18133(16) 0.7138(3) 0.18215(11) 0.0811(12) Uani 1 1 d . . .
H16A H 0.1778 0.6866 0.2055 0.097 Uiso 0.544(10) 1 calc PR B 1
H16B H 0.1514 0.7587 0.1769 0.097 Uiso 0.544(10) 1 calc PR B 1
H16C H 0.1509 0.7113 0.1968 0.097 Uiso 0.456(10) 1 d PR B 2
H16D H 0.1800 0.7727 0.1706 0.097 Uiso 0.456(10) 1 d PR B 2
C17 C 0.11439(15) 0.7669(2) 0.06661(10) 0.0686(10) Uani 1 1 d . . .
H17B H 0.1395 0.7272 0.0579 0.082 Uiso 0.286(10) 1 calc PR C 2
C18 C 0.10413(19) 0.8493(3) 0.04985(11) 0.0873(12) Uani 1 1 d . C .
H18A H 0.1228 0.8653 0.0305 0.105 Uiso 1 1 calc R . .
C19 C 0.0667(2) 0.9068(3) 0.06158(12) 0.0961(14) Uani 1 1 d . . .
H19A H 0.0585 0.9619 0.0500 0.115 Uiso 1 1 calc R C .
C20 C 0.04107(17) 0.8826(3) 0.09092(11) 0.0791(11) Uani 1 1 d . C .
H20A H 0.0152 0.9214 0.0993 0.095 Uiso 1 1 calc R . .
C21 C 0.05373(12) 0.8015(2) 0.10776(8) 0.0510(7) Uani 1 1 d . . .
C22 C 0.03011(12) 0.7737(2) 0.14049(8) 0.0518(8) Uani 1 1 d . C .
C23 C -0.00242(14) 0.8300(3) 0.15869(10) 0.0696(10) Uani 1 1 d . . .
H23A H -0.0105 0.8886 0.1505 0.084 Uiso 1 1 calc R C .
C24 C -0.02258(17) 0.7985(3) 0.18884(11) 0.0842(12) Uani 1 1 d . C .
H24A H -0.0442 0.8358 0.2015 0.101 Uiso 1 1 calc R . .
C25 C -0.01106(17) 0.7132(4) 0.20024(11) 0.0854(12) Uani 1 1 d . . .
H25A H -0.0255 0.6904 0.2203 0.103 Uiso 1 1 calc R C .
C26 C 0.02247(15) 0.6606(3) 0.18167(10) 0.0769(11) Uani 1 1 d . C .
H26A H 0.0312 0.6022 0.1899 0.092 Uiso 0.714(10) 1 calc PR C 1
C27A C 0.1549(3) 0.7090(5) 0.0532(2) 0.123(3) Uiso 0.714(10) 1 d P C 1
H27A H 0.1796 0.6826 0.0734 0.184 Uiso 0.714(10) 1 calc PR C 1
H27B H 0.1772 0.7434 0.0386 0.184 Uiso 0.714(10) 1 calc PR C 1
H27C H 0.1350 0.6620 0.0386 0.184 Uiso 0.714(10) 1 calc PR C 1
C27B C 0.0454(12) 0.5907(19) 0.2060(8) 0.199(13) Uiso 0.286(10) 1 d P C 2
H27D H 0.0513 0.5376 0.1922 0.298 Uiso 0.286(10) 1 calc PR C 2
H27E H 0.0193 0.5774 0.2226 0.298 Uiso 0.286(10) 1 calc PR C 2
H27F H 0.0812 0.6100 0.2195 0.298 Uiso 0.286(10) 1 calc PR C 2
C28 C 0.40984(13) 0.6041(2) 0.12234(9) 0.0566(8) Uani 1 1 d . . .
C29 C 0.38806(13) 0.5196(2) 0.12846(10) 0.0581(8) Uani 1 1 d . . .
H29A H 0.3723 0.4854 0.1084 0.070 Uiso 1 1 calc R . .
C30 C 0.38876(15) 0.4839(3) 0.16301(11) 0.0709(10) Uani 1 1 d . . .
H30A H 0.3727 0.4275 0.1657 0.085 Uiso 1 1 calc R . .
C31 C 0.41311(17) 0.5314(3) 0.19340(11) 0.0810(11) Uani 1 1 d . . .
H31A H 0.4134 0.5081 0.2167 0.097 Uiso 1 1 calc R . .
C32 C 0.43687(18) 0.6140(3) 0.18844(11) 0.0862(12) Uani 1 1 d . . .
H32A H 0.4544 0.6466 0.2085 0.103 Uiso 1 1 calc R . .
C33 C 0.43486(15) 0.6489(3) 0.15379(10) 0.0722(10) Uani 1 1 d . . .
H33A H 0.4510 0.7053 0.1513 0.087 Uiso 1 1 calc R . .
C34 C 0.46987(14) 0.6867(2) 0.07570(9) 0.0554(8) Uani 1 1 d . . .
C35 C 0.52024(14) 0.6482(2) 0.09288(10) 0.0659(9) Uani 1 1 d . . .
H35A H 0.5181 0.6044 0.1106 0.079 Uiso 1 1 calc R . .
C36 C 0.57372(15) 0.6715(2) 0.08504(12) 0.0768(11) Uani 1 1 d . . .
H36A H 0.6062 0.6435 0.0972 0.092 Uiso 1 1 calc R . .
C37 C 0.57832(18) 0.7361(3) 0.05923(13) 0.0824(12) Uani 1 1 d . . .
H37A H 0.6139 0.7524 0.0537 0.099 Uiso 1 1 calc R . .
C38 C 0.52995(19) 0.7762(3) 0.04173(11) 0.0806(11) Uani 1 1 d . . .
H38A H 0.5327 0.8202 0.0243 0.097 Uiso 1 1 calc R . .
C39 C 0.47672(16) 0.7520(2) 0.04966(9) 0.0656(9) Uani 1 1 d . . .
H39A H 0.4445 0.7803 0.0372 0.079 Uiso 1 1 calc R . .
C40 C 0.35993(14) 0.7341(2) 0.07739(10) 0.0608(9) Uani 1 1 d . . .
C41 C 0.34838(17) 0.7878(2) 0.10621(11) 0.0757(10) Uani 1 1 d . . .
H41A H 0.3674 0.7749 0.1295 0.091 Uiso 1 1 calc R . .
C42 C 0.3105(2) 0.8589(3) 0.10224(15) 0.0934(13) Uani 1 1 d . . .
H42A H 0.3053 0.8932 0.1224 0.112 Uiso 1 1 calc R . .
C43 C 0.28062(18) 0.8790(3) 0.06875(15) 0.0907(13) Uani 1 1 d . . .
H43A H 0.2538 0.9252 0.0662 0.109 Uiso 1 1 calc R . .
C44 C 0.29042(17) 0.8306(3) 0.03914(13) 0.0898(13) Uani 1 1 d . . .
H44A H 0.2712 0.8446 0.0161 0.108 Uiso 1 1 calc R . .
C45 C 0.32954(16) 0.7599(3) 0.04375(12) 0.0794(11) Uani 1 1 d . . .
H45A H 0.3358 0.7279 0.0232 0.095 Uiso 1 1 calc R . .
C46 C 0.38770(14) 0.5720(2) 0.05043(9) 0.0552(8) Uani 1 1 d . . .
C47 C 0.33146(15) 0.5494(2) 0.03682(10) 0.0689(10) Uani 1 1 d . . .
H47A H 0.3024 0.5806 0.0456 0.083 Uiso 1 1 calc R . .
C48 C 0.31665(17) 0.4826(3) 0.01084(11) 0.0818(12) Uani 1 1 d . . .
H48A H 0.2784 0.4716 0.0019 0.098 Uiso 1 1 calc R . .
C49 C 0.35847(18) 0.4327(3) -0.00171(11) 0.0800(11) Uani 1 1 d . . .
H49A H 0.3489 0.3875 -0.0190 0.096 Uiso 1 1 calc R . .
C50 C 0.41393(17) 0.4506(2) 0.01161(10) 0.0714(10) Uani 1 1 d . . .
H50A H 0.4426 0.4163 0.0039 0.086 Uiso 1 1 calc R . .
C51 C 0.42810(15) 0.5194(2) 0.03660(9) 0.0632(9) Uani 1 1 d . . .
H51A H 0.4665 0.5312 0.0446 0.076 Uiso 1 1 calc R . .
C52 C 0.30009(13) 0.2351(2) 0.19393(8) 0.0529(8) Uani 1 1 d . . .
C53 C 0.34435(14) 0.2421(2) 0.22330(9) 0.0608(9) Uani 1 1 d . . .
H53A H 0.3683 0.1928 0.2291 0.073 Uiso 1 1 calc R . .
C54 C 0.35416(16) 0.3205(3) 0.24438(9) 0.0706(10) Uani 1 1 d . . .
H54A H 0.3847 0.3229 0.2634 0.085 Uiso 1 1 calc R . .
C55 C 0.31903(18) 0.3936(3) 0.23721(10) 0.0743(11) Uani 1 1 d . . .
H55A H 0.3249 0.4451 0.2516 0.089 Uiso 1 1 calc R . .
C56 C 0.27484(17) 0.3898(2) 0.20843(11) 0.0744(10) Uani 1 1 d . . .
H56A H 0.2506 0.4390 0.2032 0.089 Uiso 1 1 calc R . .
C57 C 0.26655(15) 0.3128(2) 0.18728(9) 0.0636(9) Uani 1 1 d . . .
H57A H 0.2371 0.3126 0.1676 0.076 Uiso 1 1 calc R . .
C58 C 0.29689(14) 0.1768(2) 0.12655(9) 0.0569(8) Uani 1 1 d . . .
C59 C 0.34486(16) 0.2284(2) 0.12216(10) 0.0678(9) Uani 1 1 d . . .
H59A H 0.3696 0.2450 0.1430 0.081 Uiso 1 1 calc R . .
C60 C 0.35768(18) 0.2561(3) 0.08882(11) 0.0761(10) Uani 1 1 d . . .
H60A H 0.3901 0.2907 0.0877 0.091 Uiso 1 1 calc R . .
C61 C 0.3224(2) 0.2323(3) 0.05737(11) 0.0826(12) Uani 1 1 d . . .
H61A H 0.3307 0.2499 0.0347 0.099 Uiso 1 1 calc R . .
C62 C 0.2751(2) 0.1826(3) 0.05990(10) 0.0824(12) Uani 1 1 d . . .
H62A H 0.2507 0.1664 0.0388 0.099 Uiso 1 1 calc R . .
C63 C 0.26239(16) 0.1554(2) 0.09379(10) 0.0714(10) Uani 1 1 d . . .
H63A H 0.2296 0.1216 0.0945 0.086 Uiso 1 1 calc R . .
C64 C 0.22203(14) 0.1076(2) 0.16948(10) 0.0632(9) Uani 1 1 d . . .
C65 C 0.18607(15) 0.1407(2) 0.19248(11) 0.0737(10) Uani 1 1 d . . .
H65A H 0.1974 0.1918 0.2062 0.088 Uiso 1 1 calc R . .
C66 C 0.13388(18) 0.1014(3) 0.19612(14) 0.0995(16) Uani 1 1 d . . .
H66A H 0.1113 0.1264 0.2119 0.119 Uiso 1 1 calc R . .
C67 C 0.1160(2) 0.0257(4) 0.17623(19) 0.123(2) Uani 1 1 d . . .
H67A H 0.0809 -0.0004 0.1779 0.148 Uiso 1 1 calc R . .
C68 C 0.1509(2) -0.0103(3) 0.15407(18) 0.118(2) Uani 1 1 d . . .
H68A H 0.1398 -0.0628 0.1412 0.142 Uiso 1 1 calc R . .
C69 C 0.20227(17) 0.0293(3) 0.15027(13) 0.0874(13) Uani 1 1 d . . .
H69A H 0.2245 0.0033 0.1345 0.105 Uiso 1 1 calc R . .
C70 C 0.32996(13) 0.0621(2) 0.18264(8) 0.0565(8) Uani 1 1 d . . .
C71 C 0.31703(16) 0.0049(3) 0.21000(10) 0.0775(11) Uani 1 1 d . . .
H71A H 0.2841 0.0163 0.2200 0.093 Uiso 1 1 calc R . .
C72 C 0.35059(19) -0.0681(3) 0.22315(11) 0.0885(12) Uani 1 1 d . . .
H72A H 0.3397 -0.1049 0.2412 0.106 Uiso 1 1 calc R . .
C73 C 0.3997(2) -0.0856(3) 0.20953(12) 0.0901(13) Uani 1 1 d . . .
H73A H 0.4228 -0.1340 0.2183 0.108 Uiso 1 1 calc R . .
C74 C 0.41423(19) -0.0313(3) 0.18300(12) 0.0931(13) Uani 1 1 d . . .
H74A H 0.4477 -0.0426 0.1736 0.112 Uiso 1 1 calc R . .
C75 C 0.37996(16) 0.0410(3) 0.16970(10) 0.0751(10) Uani 1 1 d . . .
H75A H 0.3911 0.0766 0.1514 0.090 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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 N8 76.79(10) . . ?
N5 Fe1 N10 172.14(10) . . ?
N8 Fe1 N10 95.45(10) . . ?
N5 Fe1 N4 86.34(11) . . ?
N8 Fe1 N4 99.16(10) . . ?
N10 Fe1 N4 93.75(11) . . ?
N5 Fe1 N1 96.86(10) . . ?
N8 Fe1 N1 172.74(9) . . ?
N10 Fe1 N1 90.81(10) . . ?
N4 Fe1 N1 76.70(9) . . ?
N5 Fe1 N9 104.74(11) . . ?
N8 Fe1 N9 92.09(10) . . ?
N10 Fe1 N9 76.50(10) . . ?
N4 Fe1 N9 165.81(10) . . ?
N1 Fe1 N9 92.95(9) . . ?
C4 N1 C1 117.1(2) . . ?
C4 N1 Fe1 114.51(19) . . ?
C1 N1 Fe1 126.2(2) . . ?
C4 N2 C3 121.4(3) . . ?
C4 N2 H2A 119.3 . . ?
C3 N2 H2A 119.3 . . ?
C5 N3 C6 119.5(3) . . ?
C5 N3 H3A 120.3 . . ?
C6 N3 H3A 120.3 . . ?
C5 N4 C8 117.7(3) . . ?
C5 N4 Fe1 114.9(2) . . ?
C8 N4 Fe1 124.5(2) . . ?
C12 N5 C9 117.6(3) . . ?
C12 N5 Fe1 115.2(2) . . ?
C9 N5 Fe1 124.6(2) . . ?
C12 N6 C11 121.3(3) . . ?
C12 N6 H6E 119.4 . . ?
C11 N6 H6E 119.4 . . ?
C13 N7 C14 120.9(3) . . ?
C13 N7 H7E 119.5 . . ?
C14 N7 H7E 119.5 . . ?
C13 N8 C16 117.2(3) . . ?
C13 N8 Fe1 115.9(2) . . ?
C16 N8 Fe1 126.0(2) . . ?
C17 N9 C21 117.8(3) . . ?
C17 N9 Fe1 127.5(2) . . ?
C21 N9 Fe1 114.57(19) . . ?
C22 N10 C26 117.9(3) . . ?
C22 N10 Fe1 117.0(2) . . ?
C26 N10 Fe1 125.0(3) . . ?
C46 B1 C28 109.0(3) . . ?
C46 B1 C40 111.4(3) . . ?
C28 B1 C40 109.9(3) . . ?
C46 B1 C34 106.6(3) . . ?
C28 B1 C34 109.7(3) . . ?
C40 B1 C34 110.2(3) . . ?
C52 B2 C64 110.8(3) . . ?
C52 B2 C70 111.2(3) . . ?
C64 B2 C70 105.1(3) . . ?
C52 B2 C58 106.4(3) . . ?
C64 B2 C58 113.4(3) . . ?
C70 B2 C58 110.0(3) . . ?
N1 C1 C2 113.0(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 112.3(3) . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2C 109.1 . . ?
C1 C2 H2C 109.1 . . ?
H2B C2 H2C 107.9 . . ?
N2 C3 C2 109.0(3) . . ?
N2 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
N2 C3 H3C 109.9 . . ?
C2 C3 H3C 109.9 . . ?
H3B C3 H3C 108.3 . . ?
N1 C4 N2 126.2(3) . . ?
N1 C4 C5 115.1(3) . . ?
N2 C4 C5 118.6(3) . . ?
N4 C5 N3 126.6(3) . . ?
N4 C5 C4 115.3(3) . . ?
N3 C5 C4 118.1(3) . . ?
C7B C6 N3 112.9(4) . . ?
C7A C6 N3 112.5(5) . . ?
C7B C6 H6A 76.5 . . ?
C7A C6 H6A 109.1 . . ?
N3 C6 H6A 109.1 . . ?
C7B C6 H6B 133.4 . . ?
C7A C6 H6B 109.1 . . ?
N3 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7B C6 H6C 108.1 . . ?
C7A C6 H6C 133.5 . . ?
N3 C6 H6C 108.8 . . ?
H6B C6 H6C 75.4 . . ?
C7B C6 H6D 110.2 . . ?
C7A C6 H6D 78.1 . . ?
N3 C6 H6D 108.9 . . ?
H6A C6 H6D 134.3 . . ?
H6C C6 H6D 107.7 . . ?
C8 C7A C6 121.4(8) . . ?
C8 C7A H6D 140.8 . . ?
C8 C7A H7A 107.0 . . ?
C6 C7A H7A 107.0 . . ?
H6D C7A H7A 111.3 . . ?
C8 C7A H7B 107.0 . . ?
C6 C7A H7B 107.0 . . ?
H6D C7A H7B 69.7 . . ?
H7A C7A H7B 106.7 . . ?
C6 C7A H8D 142.1 . . ?
H6D C7A H8D 128.0 . . ?
H7A C7A H8D 110.1 . . ?
H7B C7A H8D 69.3 . . ?
C6 C7B C8 113.4(6) . . ?
C6 C7B H7C 108.9 . . ?
C8 C7B H7C 108.9 . . ?
C6 C7B H7D 108.9 . . ?
C8 C7B H7D 108.9 . . ?
H7C C7B H7D 107.7 . . ?
C7A C8 N4 115.9(5) . . ?
N4 C8 C7B 112.2(4) . . ?
C7A C8 H8A 108.3 . . ?
N4 C8 H8A 108.3 . . ?
C7B C8 H8A 133.9 . . ?
C7A C8 H8B 108.3 . . ?
N4 C8 H8B 108.3 . . ?
C7B C8 H8B 79.9 . . ?
H8A C8 H8B 107.4 . . ?
C7A C8 H8C 129.1 . . ?
N4 C8 H8C 109.1 . . ?
C7B C8 H8C 108.3 . . ?
H8A C8 H8C 77.3 . . ?
C7A C8 H8D 79.0 . . ?
N4 C8 H8D 109.2 . . ?
C7B C8 H8D 110.2 . . ?
H8B C8 H8D 133.1 . . ?
H8C C8 H8D 107.8 . . ?
N5 C9 C10 112.1(3) . . ?
N5 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N5 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 111.6(4) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N6 C11 C10 108.5(3) . . ?
N6 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
N6 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N5 C12 N6 126.3(3) . . ?
N5 C12 C13 115.1(3) . . ?
N6 C12 C13 118.5(3) . . ?
N8 C13 N7 126.5(3) . . ?
N8 C13 C12 114.7(3) . . ?
N7 C13 C12 118.8(3) . . ?
C15B C14 N7 111.4(5) . . ?
N7 C14 C15A 108.9(4) . . ?
C15B C14 H14A 136.6 . . ?
N7 C14 H14A 109.9 . . ?
C15A C14 H14A 109.9 . . ?
C15B C14 H14B 68.8 . . ?
N7 C14 H14B 109.9 . . ?
C15A C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C15B C14 H14C 111.5 . . ?
N7 C14 H14C 109.5 . . ?
C15A C14 H14C 140.4 . . ?
H14A C14 H14C 65.0 . . ?
H14B C14 H14C 46.5 . . ?
C15B C14 H14D 106.5 . . ?
N7 C14 H14D 109.7 . . ?
C15A C14 H14D 67.0 . . ?
H14A C14 H14D 45.8 . . ?
H14B C14 H14D 138.7 . . ?
H14C C14 H14D 108.1 . . ?
C16 C15A C14 111.2(6) . . ?
C16 C15A H14D 142.8 . . ?
C16 C15A H15A 109.4 . . ?
C14 C15A H15A 109.4 . . ?
H14D C15A H15A 103.0 . . ?
C16 C15A H15B 109.4 . . ?
C14 C15A H15B 109.4 . . ?
H14D C15A H15B 76.4 . . ?
H15A C15A H15B 108.0 . . ?
C14 C15A H16D 142.2 . . ?
H14D C15A H16D 144.7 . . ?
H15A C15A H16D 104.5 . . ?
H15B C15A H16D 74.3 . . ?
C14 C15B C16 115.7(7) . . ?
C14 C15B H15C 108.4 . . ?
C16 C15B H15C 108.4 . . ?
C14 C15B H15D 108.4 . . ?
C16 C15B H15D 108.4 . . ?
H15C C15B H15D 107.4 . . ?
N8 C16 C15A 114.6(4) . . ?
N8 C16 C15B 112.9(4) . . ?
N8 C16 H16A 108.6 . . ?
C15A C16 H16A 108.6 . . ?
C15B C16 H16A 69.4 . . ?
N8 C16 H16B 108.6 . . ?
C15A C16 H16B 108.6 . . ?
C15B C16 H16B 137.0 . . ?
H16A C16 H16B 107.6 . . ?
N8 C16 H16C 109.4 . . ?
C15A C16 H16C 135.1 . . ?
C15B C16 H16C 110.9 . . ?
H16A C16 H16C 46.2 . . ?
H16B C16 H16C 63.6 . . ?
N8 C16 H16D 109.3 . . ?
C15A C16 H16D 65.7 . . ?
C15B C16 H16D 106.3 . . ?
H16A C16 H16D 140.0 . . ?
H16B C16 H16D 47.4 . . ?
H16C C16 H16D 107.9 . . ?
N9 C17 C18 122.2(3) . . ?
N9 C17 C27A 120.6(4) . . ?
C18 C17 C27A 117.1(4) . . ?
N9 C17 H17B 118.9 . . ?
C18 C17 H17B 118.9 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
N9 C21 C20 121.4(3) . . ?
N9 C21 C22 116.0(3) . . ?
C20 C21 C22 122.5(3) . . ?
N10 C22 C23 121.6(3) . . ?
N10 C22 C21 115.3(3) . . ?
C23 C22 C21 123.1(3) . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 118.7(4) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
N10 C26 C25 122.7(4) . . ?
N10 C26 C27B 126.8(12) . . ?
C25 C26 C27B 106.9(12) . . ?
N10 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C17 C27A H27A 109.5 . . ?
C17 C27A H27B 109.5 . . ?
C17 C27A H27C 109.5 . . ?
C26 C27B H27D 109.5 . . ?
C26 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29 C28 C33 114.5(3) . . ?
C29 C28 B1 123.7(3) . . ?
C33 C28 B1 121.8(3) . . ?
C30 C29 C28 123.1(3) . . ?
C30 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 H31A 120.8 . . ?
C30 C31 H31A 120.8 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C28 123.4(4) . . ?
C32 C33 H33A 118.3 . . ?
C28 C33 H33A 118.3 . . ?
C35 C34 C39 114.8(3) . . ?
C35 C34 B1 122.9(3) . . ?
C39 C34 B1 121.8(3) . . ?
C34 C35 C36 123.4(3) . . ?
C34 C35 H35A 118.3 . . ?
C36 C35 H35A 118.3 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 H37A 120.5 . . ?
C36 C37 H37A 120.5 . . ?
C37 C38 C39 120.9(4) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C38 C39 C34 122.3(4) . . ?
C38 C39 H39A 118.9 . . ?
C34 C39 H39A 118.9 . . ?
C41 C40 C45 113.2(3) . . ?
C41 C40 B1 124.4(3) . . ?
C45 C40 B1 122.4(3) . . ?
C42 C41 C40 123.9(4) . . ?
C42 C41 H41A 118.1 . . ?
C40 C41 H41A 118.1 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C44 C43 C42 119.3(4) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C43 C44 C45 119.4(4) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C44 C45 C40 123.9(4) . . ?
C44 C45 H45A 118.0 . . ?
C40 C45 H45A 118.0 . . ?
C47 C46 C51 114.0(3) . . ?
C47 C46 B1 123.9(3) . . ?
C51 C46 B1 122.0(3) . . ?
C48 C47 C46 123.3(3) . . ?
C48 C47 H47A 118.4 . . ?
C46 C47 H47A 118.4 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C50 C49 C48 118.7(3) . . ?
C50 C49 H49A 120.6 . . ?
C48 C49 H49A 120.6 . . ?
C49 C50 C51 120.6(3) . . ?
C49 C50 H50A 119.7 . . ?
C51 C50 H50A 119.7 . . ?
C50 C51 C46 123.3(3) . . ?
C50 C51 H51A 118.3 . . ?
C46 C51 H51A 118.3 . . ?
C53 C52 C57 114.5(3) . . ?
C53 C52 B2 125.0(3) . . ?
C57 C52 B2 120.5(3) . . ?
C52 C53 C54 122.5(4) . . ?
C52 C53 H53A 118.7 . . ?
C54 C53 H53A 118.7 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C54 C55 C56 119.1(3) . . ?
C54 C55 H55A 120.4 . . ?
C56 C55 H55A 120.4 . . ?
C55 C56 C57 119.9(4) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C56 C57 C52 123.6(3) . . ?
C56 C57 H57A 118.2 . . ?
C52 C57 H57A 118.2 . . ?
C63 C58 C59 113.6(3) . . ?
C63 C58 B2 126.7(3) . . ?
C59 C58 B2 119.7(3) . . ?
C60 C59 C58 124.2(3) . . ?
C60 C59 H59A 117.9 . . ?
C58 C59 H59A 117.9 . . ?
C61 C60 C59 119.7(4) . . ?
C61 C60 H60A 120.2 . . ?
C59 C60 H60A 120.2 . . ?
C62 C61 C60 118.9(4) . . ?
C62 C61 H61A 120.6 . . ?
C60 C61 H61A 120.6 . . ?
C61 C62 C63 120.9(4) . . ?
C61 C62 H62A 119.5 . . ?
C63 C62 H62A 119.5 . . ?
C58 C63 C62 122.7(4) . . ?
C58 C63 H63A 118.6 . . ?
C62 C63 H63A 118.6 . . ?
C65 C64 C69 114.6(3) . . ?
C65 C64 B2 124.3(3) . . ?
C69 C64 B2 120.6(3) . . ?
C64 C65 C66 123.6(4) . . ?
C64 C65 H65A 118.2 . . ?
C66 C65 H65A 118.2 . . ?
C67 C66 C65 119.6(5) . . ?
C67 C66 H66A 120.2 . . ?
C65 C66 H66A 120.2 . . ?
C68 C67 C66 118.6(5) . . ?
C68 C67 H67A 120.7 . . ?
C66 C67 H67A 120.7 . . ?
C67 C68 C69 121.6(5) . . ?
C67 C68 H68A 119.2 . . ?
C69 C68 H68A 119.2 . . ?
C68 C69 C64 122.0(5) . . ?
C68 C69 H69A 119.0 . . ?
C64 C69 H69A 119.0 . . ?
C75 C70 C71 114.4(3) . . ?
C75 C70 B2 125.3(3) . . ?
C71 C70 B2 120.3(3) . . ?
C72 C71 C70 123.5(4) . . ?
C72 C71 H71A 118.2 . . ?
C70 C71 H71A 118.2 . . ?
C73 C72 C71 119.6(4) . . ?
C73 C72 H72A 120.2 . . ?
C71 C72 H72A 120.2 . . ?
C74 C73 C72 118.9(4) . . ?
C74 C73 H73A 120.5 . . ?
C72 C73 H73A 120.5 . . ?
C73 C74 C75 121.0(4) . . ?
C73 C74 H74A 119.5 . . ?
C75 C74 H74A 119.5 . . ?
C70 C75 C74 122.5(4) . . ?
C70 C75 H75A 118.7 . . ?
C74 C75 H75A 118.7 . . ?
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 2.094(3) . ?
Fe1 N8 2.107(3) . ?
Fe1 N10 2.116(3) . ?
Fe1 N4 2.117(3) . ?
Fe1 N1 2.127(2) . ?
Fe1 N9 2.151(3) . ?
N1 C4 1.297(4) . ?
N1 C1 1.455(4) . ?
N2 C4 1.334(4) . ?
N2 C3 1.451(4) . ?
N2 H2A 0.8600 . ?
N3 C5 1.344(4) . ?
N3 C6 1.456(4) . ?
N3 H3A 0.8600 . ?
N4 C5 1.281(4) . ?
N4 C8 1.462(4) . ?
N5 C12 1.294(4) . ?
N5 C9 1.471(4) . ?
N6 C12 1.335(4) . ?
N6 C11 1.460(5) . ?
N6 H6E 0.8600 . ?
N7 C13 1.337(4) . ?
N7 C14 1.457(4) . ?
N7 H7E 0.8600 . ?
N8 C13 1.286(4) . ?
N8 C16 1.462(4) . ?
N9 C17 1.345(4) . ?
N9 C21 1.356(4) . ?
N10 C22 1.338(4) . ?
N10 C26 1.341(4) . ?
B1 C46 1.646(5) . ?
B1 C28 1.646(5) . ?
B1 C40 1.651(5) . ?
B1 C34 1.655(5) . ?
B2 C52 1.635(5) . ?
B2 C64 1.649(5) . ?
B2 C70 1.651(5) . ?
B2 C58 1.655(5) . ?
C1 C2 1.492(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.478(5) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 C5 1.498(4) . ?
C6 C7B 1.361(7) . ?
C6 C7A 1.419(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7A C8 1.378(10) . ?
C7A H7A 0.9700 . ?
C7A H7B 0.9700 . ?
C7B C8 1.555(8) . ?
C7B H7C 0.9700 . ?
C7B H7D 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C9 C10 1.486(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.508(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.499(4) . ?
C14 C15B 1.407(9) . ?
C14 C15A 1.513(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C15A C16 1.472(8) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15B C16 1.501(9) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C17 C27A 1.435(8) . ?
C17 H17B 0.9300 . ?
C18 C19 1.350(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.375(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.473(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.366(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.348(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27B 1.42(3) . ?
C26 H26A 0.9300 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28 C29 1.387(4) . ?
C28 C33 1.394(5) . ?
C29 C30 1.385(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.379(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.373(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.380(5) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.388(5) . ?
C34 C39 1.395(4) . ?
C35 C36 1.389(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.371(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.364(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.387(5) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.394(5) . ?
C40 C45 1.395(5) . ?
C41 C42 1.378(5) . ?
C41 H41A 0.9300 . ?
C42 C43 1.365(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.362(6) . ?
C43 H43A 0.9300 . ?
C44 C45 1.393(5) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C47 1.392(5) . ?
C46 C51 1.394(4) . ?
C47 C48 1.389(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.376(5) . ?
C48 H48A 0.9300 . ?
C49 C50 1.358(5) . ?
C49 H49A 0.9300 . ?
C50 C51 1.385(5) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C53 1.395(4) . ?
C52 C57 1.401(5) . ?
C53 C54 1.401(5) . ?
C53 H53A 0.9300 . ?
C54 C55 1.368(5) . ?
C54 H54A 0.9300 . ?
C55 C56 1.377(5) . ?
C55 H55A 0.9300 . ?
C56 C57 1.382(5) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C63 1.392(4) . ?
C58 C59 1.401(5) . ?
C59 C60 1.381(5) . ?
C59 H59A 0.9300 . ?
C60 C61 1.373(5) . ?
C60 H60A 0.9300 . ?
C61 C62 1.359(6) . ?
C61 H61A 0.9300 . ?
C62 C63 1.397(5) . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 C65 1.387(5) . ?
C64 C69 1.404(5) . ?
C65 C66 1.393(5) . ?
C65 H65A 0.9300 . ?
C66 C67 1.374(7) . ?
C66 H66A 0.9300 . ?
C67 C68 1.362(8) . ?
C67 H67A 0.9300 . ?
C68 C69 1.381(6) . ?
C68 H68A 0.9300 . ?
C69 H69A 0.9300 . ?
C70 C75 1.383(5) . ?
C70 C71 1.392(5) . ?
C71 C72 1.387(5) . ?
C71 H71A 0.9300 . ?
C72 C73 1.364(6) . ?
C72 H72A 0.9300 . ?
C73 C74 1.357(6) . ?
C73 H73A 0.9300 . ?
C74 C75 1.389(5) . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9300 . ?
