#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307646.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_4307646
loop_
_publ_author_name
'Frank B. Johansson'
'Andrew D. Bond'
'Christine J. McKenzie'
_publ_contact_author_address
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense
 Denmark
;
_publ_contact_author_email       adb@chem.sdu.dk
_publ_contact_author_fax         '+45 6615 8780'
_publ_contact_author_name        'Andrew D. Bond'
_publ_contact_author_phone       '+45 6650 2545'
_publ_section_title
;
Functional Tetrametallic Linker Modules for Coordination Polymers and
Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2224
_journal_page_last               2236
_journal_paper_doi               10.1021/ic062131s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
;
 C92 H80 Fe0.8 N12 O10 Zn3.2, 2.8(C24 H20 B) 
;
_chemical_formula_sum            'C159.2 H136 B2.8 Fe0.8 N12 O10 Zn3.2'
_chemical_formula_weight         2661.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.322(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.834(3)
_cell_length_b                   26.036(3)
_cell_length_c                   15.4807(18)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      16.48
_cell_measurement_theta_min      2.13
_cell_volume                     7971.6(17)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ 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  0.1291
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61921
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         8303
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1898P)²+47.3887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3237
_refine_ls_wR_factor_ref         0.3723
_reflns_number_gt                4586
_reflns_number_total             8303
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic062131ssi20061110_025004_7.cif
_cod_data_source_block           5
_cod_original_cell_volume        7971.8(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
;
 C159.2 H136 B2.8 Fe0.8 N12 O10 Zn3.2
;
_cod_database_code               4307646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.24730(9) 0.49287(7) 0.14764(11) 0.0778(7) Uani 0.20 1 d P A 1
Zn1 Zn 0.24730(9) 0.49287(7) 0.14764(11) 0.0778(7) Uani 0.80 1 d P A 1
Fe2 Fe 0.20760(8) 0.41437(7) 0.29479(11) 0.0701(7) Uani 0.20 1 d P A 2
Zn2 Zn 0.20760(8) 0.41437(7) 0.29479(11) 0.0701(7) Uani 0.80 1 d P A 2
O1 O 0.2801(4) 0.4620(3) 0.2720(5) 0.059(2) Uani 1 1 d . . .
O2 O 0.2330(5) 0.4217(4) 0.0914(6) 0.077(3) Uani 1 1 d . . .
O3 O 0.1722(5) 0.3821(4) 0.1691(7) 0.079(3) Uani 1 1 d . . .
O4 O 0.1503(5) 0.5062(4) 0.1327(7) 0.081(3) Uani 1 1 d . . .
O5 O 0.1411(5) 0.4772(4) 0.2631(7) 0.078(3) Uani 1 1 d . . .
N1 N 0.3526(5) 0.4948(4) 0.1467(7) 0.064(3) Uani 1 1 d . . .
N2 N 0.2760(7) 0.5675(5) 0.1976(9) 0.091(4) Uani 1 1 d . . .
N3 N 0.2375(7) 0.5175(5) 0.0127(7) 0.081(4) Uani 1 1 d . . .
N4 N 0.2428(5) 0.4355(4) 0.4383(6) 0.059(3) Uani 1 1 d . . .
N5 N 0.1295(6) 0.3843(5) 0.3406(10) 0.082(4) Uani 1 1 d . . .
N6 N 0.2787(6) 0.3562(4) 0.3462(8) 0.071(3) Uani 1 1 d . . .
C1 C 0.3395(7) 0.4715(4) 0.3346(8) 0.051(3) Uani 1 1 d . A .
C2 C 0.3978(7) 0.4711(5) 0.3100(8) 0.061(4) Uani 1 1 d . . .
C3 C 0.4606(6) 0.4822(5) 0.3755(8) 0.058(3) Uani 1 1 d . A .
H3A H 0.5001 0.4821 0.3573 0.070 Uiso 1 1 calc R . .
C4 C 0.4668(7) 0.4933(5) 0.4654(8) 0.059(3) Uani 1 1 d . . .
C5 C 0.4062(7) 0.4928(5) 0.4875(8) 0.060(3) Uani 1 1 d . A .
H5A H 0.4082 0.5000 0.5485 0.072 Uiso 1 1 calc R . .
C6 C 0.3439(6) 0.4824(5) 0.4246(9) 0.059(3) Uani 1 1 d . . .
C7 C 0.3943(7) 0.4582(5) 0.2142(8) 0.067(4) Uani 1 1 d . A .
H7A H 0.4407 0.4579 0.2098 0.081 Uiso 1 1 calc R . .
H7B H 0.3753 0.4233 0.1995 0.081 Uiso 1 1 calc R . .
C8 C 0.3798(7) 0.5490(6) 0.1649(9) 0.077(4) Uani 1 1 d . A .
H8A H 0.4235 0.5480 0.2146 0.093 Uiso 1 1 calc R . .
H8B H 0.3888 0.5620 0.1097 0.093 Uiso 1 1 calc R . .
C9 C 0.3343(9) 0.5853(6) 0.1902(11) 0.084(4) Uani 1 1 d . A .
C10 C 0.3563(11) 0.6351(9) 0.2075(18) 0.162(10) Uani 1 1 d . . .
H10A H 0.3959 0.6468 0.1957 0.195 Uiso 1 1 calc R A .
C11 C 0.3195(15) 0.6660(10) 0.242(3) 0.249(19) Uani 1 1 d . A .
H11A H 0.3362 0.6991 0.2629 0.299 Uiso 1 1 calc R . .
C12 C 0.2540(13) 0.6497(9) 0.246(2) 0.201(14) Uani 1 1 d . . .
H12A H 0.2252 0.6728 0.2642 0.241 Uiso 1 1 calc R A .
C13 C 0.2356(10) 0.5998(8) 0.2243(17) 0.137(8) Uani 1 1 d . A .
H13A H 0.1934 0.5878 0.2278 0.165 Uiso 1 1 calc R . .
C14 C 0.3460(7) 0.4791(6) 0.0530(8) 0.074(4) Uani 1 1 d . A .
H14A H 0.3354 0.4419 0.0459 0.088 Uiso 1 1 calc R . .
H14B H 0.3896 0.4847 0.0416 0.088 Uiso 1 1 calc R . .
C15 C 0.2925(8) 0.5081(6) -0.0144(10) 0.083(4) Uani 1 1 d . A .
C16 C 0.2940(10) 0.5226(9) -0.0992(12) 0.137(8) Uani 1 1 d . . .
H16A H 0.3307 0.5135 -0.1202 0.164 Uiso 1 1 calc R A .
C17 C 0.2407(15) 0.5508(14) -0.1522(16) 0.230(17) Uani 1 1 d . A .
H17A H 0.2429 0.5651 -0.2076 0.276 Uiso 1 1 calc R . .
C18 C 0.1838(11) 0.5586(12) -0.1269(15) 0.184(12) Uani 1 1 d . . .
H18A H 0.1452 0.5748 -0.1676 0.221 Uiso 1 1 calc R A .
C19 C 0.1834(10) 0.5428(9) -0.0416(12) 0.131(8) Uani 1 1 d . A .
H19A H 0.1455 0.5497 -0.0216 0.157 Uiso 1 1 calc R . .
C20 C 0.2812(7) 0.4847(5) 0.4510(9) 0.063(4) Uani 1 1 d . A .
H20A H 0.2513 0.5117 0.4146 0.076 Uiso 1 1 calc R . .
H20B H 0.2934 0.4948 0.5158 0.076 Uiso 1 1 calc R . .
C21 C 0.1795(8) 0.4420(6) 0.4631(10) 0.084(5) Uani 1 1 d . A .
H21A H 0.1909 0.4390 0.5300 0.101 Uiso 1 1 calc R . .
H21B H 0.1618 0.4771 0.4458 0.101 Uiso 1 1 calc R . .
C22 C 0.1249(9) 0.4045(6) 0.4200(12) 0.081(4) Uani 1 1 d . A .
C23 C 0.0743(10) 0.3922(7) 0.4554(13) 0.106(6) Uani 1 1 d . . .
H23A H 0.0725 0.4048 0.5122 0.127 Uiso 1 1 calc R A .
C24 C 0.0215(9) 0.3568(9) 0.395(2) 0.136(9) Uani 1 1 d . A .
H24A H -0.0159 0.3467 0.4138 0.163 Uiso 1 1 calc R . .
C25 C 0.0263(13) 0.3390(9) 0.3149(18) 0.133(8) Uani 1 1 d . . .
H25A H -0.0068 0.3166 0.2773 0.160 Uiso 1 1 calc R A .
C26 C 0.0800(10) 0.3545(7) 0.2911(13) 0.098(5) Uani 1 1 d . A .
H26A H 0.0826 0.3432 0.2340 0.117 Uiso 1 1 calc R . .
C27 C 0.2836(7) 0.3939(5) 0.4922(9) 0.067(4) Uani 1 1 d . A .
H27A H 0.2566 0.3759 0.5253 0.081 Uiso 1 1 calc R . .
H27B H 0.3237 0.4089 0.5380 0.081 Uiso 1 1 calc R . .
C28 C 0.3063(7) 0.3565(5) 0.4372(11) 0.075(4) Uani 1 1 d . A .
C29 C 0.3565(9) 0.3212(7) 0.4829(11) 0.099(5) Uani 1 1 d . . .
H29A H 0.3756 0.3216 0.5473 0.119 Uiso 1 1 calc R A .
C30 C 0.3771(9) 0.2854(7) 0.4302(13) 0.120(7) Uani 1 1 d . A .
H30A H 0.4118 0.2615 0.4583 0.144 Uiso 1 1 calc R . .
C31 C 0.3475(11) 0.2847(8) 0.3378(14) 0.137(8) Uani 1 1 d . . .
H31A H 0.3599 0.2596 0.3016 0.164 Uiso 1 1 calc R A .
C32 C 0.2996(8) 0.3209(7) 0.2985(11) 0.095(5) Uani 1 1 d . A .
H32A H 0.2803 0.3209 0.2341 0.114 Uiso 1 1 calc R . .
C33 C 0.1970(8) 0.3849(6) 0.1041(10) 0.071(4) Uani 1 1 d . A .
C34 C 0.1815(9) 0.3415(7) 0.0380(11) 0.081(5) Uani 1 1 d . . .
C35 C 0.1351(11) 0.3049(8) 0.0411(11) 0.118(7) Uani 1 1 d . A .
H35A H 0.1124 0.3069 0.0855 0.142 Uiso 1 1 calc R . .
C36 C 0.1216(16) 0.2650(9) -0.0214(18) 0.171(12) Uani 1 1 d . . .
H36A H 0.0892 0.2395 -0.0208 0.205 Uiso 1 1 calc R A .
C37 C 0.1576(15) 0.2627(10) -0.0872(16) 0.148(9) Uani 1 1 d . A .
H37A H 0.1492 0.2348 -0.1288 0.177 Uiso 1 1 calc R . .
C38 C 0.2026(12) 0.2989(9) -0.0915(13) 0.127(7) Uani 1 1 d . . .
H38A H 0.2266 0.2969 -0.1344 0.153 Uiso 1 1 calc R A .
C39 C 0.2124(10) 0.3403(7) -0.0285(13) 0.108(6) Uani 1 1 d . A .
H39A H 0.2412 0.3679 -0.0325 0.130 Uiso 1 1 calc R . .
C40 C 0.1181(7) 0.5004(6) 0.1886(11) 0.070(4) Uani 1 1 d . A .
C41 C 0.0494(8) 0.5231(6) 0.1645(11) 0.082(4) Uani 1 1 d . . .
C42 C 0.0121(10) 0.5140(9) 0.2205(15) 0.150(9) Uani 1 1 d . A .
H42A H 0.0297 0.4932 0.2731 0.180 Uiso 1 1 calc R . .
C43 C -0.0534(11) 0.5355(12) 0.2001(17) 0.198(14) Uani 1 1 d . . .
H43A H -0.0789 0.5302 0.2404 0.238 Uiso 1 1 calc R A .
C44 C -0.0797(13) 0.5634(12) 0.1243(19) 0.201(15) Uani 1 1 d . A .
H44A H -0.1230 0.5788 0.1116 0.241 Uiso 1 1 calc R . .
C45 C -0.0437(11) 0.5691(9) 0.0671(15) 0.145(8) Uani 1 1 d . . .
H45A H -0.0627 0.5877 0.0122 0.175 Uiso 1 1 calc R A .
C46 C 0.0216(8) 0.5481(6) 0.0861(11) 0.090(5) Uani 1 1 d . A .
H46A H 0.0457 0.5517 0.0436 0.108 Uiso 1 1 calc R . .
B1 B 0.5990(9) 0.6131(6) 0.2082(11) 0.092(6) Uani 1 1 d D . .
C1A C 0.5496(7) 0.6354(5) 0.2676(9) 0.083(4) Uani 1 1 d D . .
C2A C 0.5325(7) 0.6071(5) 0.3331(10) 0.084(4) Uani 1 1 d D . .
H2AA H 0.5455 0.5721 0.3423 0.100 Uiso 1 1 calc R . .
C3A C 0.4965(9) 0.6292(6) 0.3858(10) 0.115(6) Uani 1 1 d D . .
H3AA H 0.4849 0.6091 0.4299 0.138 Uiso 1 1 calc R . .
C4A C 0.4774(9) 0.6806(7) 0.3736(12) 0.128(7) Uani 1 1 d D . .
H4AA H 0.4539 0.6963 0.4103 0.153 Uiso 1 1 calc R . .
C5A C 0.4935(9) 0.7086(5) 0.3069(13) 0.116(7) Uani 1 1 d D . .
H5AA H 0.4796 0.7435 0.2965 0.139 Uiso 1 1 calc R . .
C6A C 0.5295(8) 0.6865(5) 0.2554(11) 0.091(5) Uani 1 1 d D . .
H6AA H 0.5408 0.7065 0.2109 0.109 Uiso 1 1 calc R . .
C7A C 0.6791(7) 0.6309(6) 0.2586(9) 0.088(5) Uani 1 1 d D . .
C8A C 0.6929(8) 0.6766(6) 0.3071(10) 0.100(5) Uani 1 1 d D . .
H8AA H 0.6565 0.6963 0.3140 0.120 Uiso 1 1 calc R . .
C9A C 0.7585(10) 0.6942(6) 0.3460(11) 0.118(7) Uani 1 1 d D . .
H9AA H 0.7665 0.7262 0.3771 0.142 Uiso 1 1 calc R . .
C10A C 0.8122(8) 0.6651(8) 0.3393(13) 0.132(9) Uani 1 1 d D . .
H10C H 0.8574 0.6765 0.3668 0.158 Uiso 1 1 calc R . .
C11A C 0.7991(8) 0.6189(8) 0.2915(13) 0.129(7) Uani 1 1 d D . .
H11C H 0.8357 0.5984 0.2874 0.155 Uiso 1 1 calc R . .
C12A C 0.7332(9) 0.6024(6) 0.2500(11) 0.108(6) Uani 1 1 d D . .
H12C H 0.7251 0.5715 0.2155 0.130 Uiso 1 1 calc R . .
C13A C 0.5731(7) 0.6345(5) 0.1011(8) 0.089(5) Uani 1 1 d D . .
C14A C 0.6211(7) 0.6409(7) 0.0566(10) 0.098(5) Uani 1 1 d D . .
H14D H 0.6676 0.6352 0.0884 0.118 Uiso 1 1 calc R . .
C15A C 0.6009(10) 0.6556(6) -0.0345(10) 0.116(6) Uani 1 1 d D . .
H15B H 0.6332 0.6588 -0.0659 0.139 Uiso 1 1 calc R . .
C16A C 0.5330(10) 0.6654(7) -0.0790(10) 0.130(8) Uani 1 1 d D . .
H16C H 0.5193 0.6763 -0.1407 0.156 Uiso 1 1 calc R . .
C17A C 0.4848(8) 0.6597(8) -0.0347(12) 0.124(7) Uani 1 1 d D . .
H17C H 0.4383 0.6658 -0.0661 0.149 Uiso 1 1 calc R . .
C18A C 0.5054(7) 0.6449(7) 0.0561(11) 0.112(6) Uani 1 1 d D . .
H18C H 0.4731 0.6418 0.0875 0.135 Uiso 1 1 calc R . .
C19A C 0.5912(7) 0.5489(4) 0.2076(8) 0.079(4) Uani 1 1 d D . .
C20A C 0.5474(7) 0.5228(5) 0.1343(8) 0.081(4) Uani 1 1 d D . .
H20D H 0.5206 0.5414 0.0828 0.097 Uiso 1 1 calc R . .
C21A C 0.5427(7) 0.4696(5) 0.1358(8) 0.087(5) Uani 1 1 d D . .
H21D H 0.5118 0.4522 0.0859 0.105 Uiso 1 1 calc R . .
C22A C 0.5824(7) 0.4415(5) 0.2090(9) 0.084(4) Uani 1 1 d D . .
H22B H 0.5790 0.4051 0.2092 0.101 Uiso 1 1 calc R . .
C23A C 0.6274(7) 0.4668(5) 0.2819(9) 0.087(5) Uani 1 1 d D . .
H23C H 0.6551 0.4480 0.3326 0.104 Uiso 1 1 calc R . .
C24A C 0.6313(7) 0.5200(5) 0.2799(8) 0.084(4) Uani 1 1 d D . .
H24C H 0.6625 0.5373 0.3297 0.101 Uiso 1 1 calc R . .
B2 B 0.2122(14) 0.6808(10) 0.6001(19) 0.167(5) Uiso 0.40 1 d PD . .
C1B C 0.2230(14) 0.6886(12) 0.7121(15) 0.167(5) Uiso 0.40 1 d PGD . .
C2B C 0.2857(13) 0.6859(13) 0.779(2) 0.167(5) Uiso 0.40 1 d PGD . .
H2BA H 0.3236 0.6727 0.7646 0.201 Uiso 0.40 1 calc PR . .
C3B C 0.2929(17) 0.7026(15) 0.8668(18) 0.167(5) Uiso 0.40 1 d PGD . .
H3BA H 0.3358 0.7008 0.9125 0.201 Uiso 0.40 1 calc PR . .
C4B C 0.237(2) 0.7220(14) 0.8878(17) 0.167(5) Uiso 0.40 1 d PGD . .
H4BA H 0.2423 0.7334 0.9478 0.201 Uiso 0.40 1 calc PR . .
C5B C 0.1747(19) 0.7246(14) 0.821(2) 0.167(5) Uiso 0.40 1 d PGD . .
H5BA H 0.1368 0.7378 0.8353 0.201 Uiso 0.40 1 calc PR . .
C6B C 0.1675(13) 0.7079(13) 0.733(2) 0.167(5) Uiso 0.40 1 d PGD . .
H6BA H 0.1247 0.7097 0.6874 0.201 Uiso 0.40 1 calc PR . .
C7B C 0.2873(12) 0.6733(12) 0.584(2) 0.167(5) Uiso 0.40 1 d PGD . .
C8B C 0.2926(15) 0.6365(13) 0.522(2) 0.167(5) Uiso 0.40 1 d PGD . .
H8BA H 0.2531 0.6198 0.4840 0.201 Uiso 0.40 1 calc PR . .
C9B C 0.3555(18) 0.6242(14) 0.514(2) 0.167(5) Uiso 0.40 1 d PGD . .
H9BA H 0.3591 0.5990 0.4713 0.201 Uiso 0.40 1 calc PR . .
C10B C 0.4132(14) 0.6486(16) 0.569(3) 0.167(5) Uiso 0.40 1 d PGD . .
H10B H 0.4562 0.6402 0.5638 0.201 Uiso 0.40 1 calc PR . .
C11B C 0.4080(12) 0.6854(15) 0.632(3) 0.167(5) Uiso 0.40 1 d PGD . .
H11B H 0.4474 0.7021 0.6691 0.201 Uiso 0.40 1 calc PR . .
C12B C 0.3450(15) 0.6977(12) 0.639(2) 0.167(5) Uiso 0.40 1 d PGD . .
H12B H 0.3415 0.7229 0.6818 0.201 Uiso 0.40 1 calc PR . .
C13B C 0.1644(15) 0.6293(10) 0.5592(18) 0.167(5) Uiso 0.40 1 d PGD . .
C14B C 0.1312(17) 0.6265(12) 0.4662(18) 0.167(5) Uiso 0.40 1 d PGD . .
H14C H 0.1384 0.6522 0.4268 0.201 Uiso 0.40 1 calc PR . .
C15B C 0.0873(17) 0.5860(14) 0.431(2) 0.167(5) Uiso 0.40 1 d PGD . .
H15A H 0.0646 0.5840 0.3672 0.201 Uiso 0.40 1 calc PR . .
C16B C 0.0767(17) 0.5483(12) 0.489(3) 0.167(5) Uiso 0.40 1 d PGD . .
H16B H 0.0467 0.5206 0.4643 0.201 Uiso 0.40 1 calc PR . .
C17B C 0.1099(19) 0.5512(11) 0.582(3) 0.167(5) Uiso 0.40 1 d PGD . .
H17B H 0.1026 0.5254 0.6210 0.201 Uiso 0.40 1 calc PR . .
C18B C 0.1537(17) 0.5917(11) 0.6169(18) 0.167(5) Uiso 0.40 1 d PGD . .
H18B H 0.1764 0.5936 0.6805 0.201 Uiso 0.40 1 calc PR . .
C19B C 0.1729(14) 0.7353(9) 0.554(2) 0.167(5) Uiso 0.40 1 d PGD . .
C20B C 0.2093(14) 0.7772(11) 0.539(2) 0.167(5) Uiso 0.40 1 d PGD . .
H20C H 0.2564 0.7742 0.5486 0.201 Uiso 0.40 1 calc PR . .
C21B C 0.177(2) 0.8236(10) 0.510(3) 0.167(5) Uiso 0.40 1 d PGD . .
H21C H 0.2015 0.8523 0.4998 0.201 Uiso 0.40 1 calc PR . .
C22B C 0.108(2) 0.8281(11) 0.496(2) 0.167(5) Uiso 0.40 1 d PGD . .
H22A H 0.0853 0.8598 0.4762 0.201 Uiso 0.40 1 calc PR . .
C23B C 0.0712(14) 0.7861(14) 0.511(2) 0.167(5) Uiso 0.40 1 d PGD . .
H23B H 0.0241 0.7892 0.5016 0.201 Uiso 0.40 1 calc PR . .
C24B C 0.1039(13) 0.7397(11) 0.540(2) 0.167(5) Uiso 0.40 1 d PGD . .
H24B H 0.0790 0.7111 0.5504 0.201 Uiso 0.40 1 calc PR . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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
O4 Fe1 O1 102.1(4) . . ?
O4 Fe1 O2 95.9(4) . . ?
O1 Fe1 O2 90.4(4) . . ?
O4 Fe1 N2 92.4(5) . . ?
O1 Fe1 N2 92.6(4) . . ?
O2 Fe1 N2 170.4(5) . . ?
O4 Fe1 N3 93.0(5) . . ?
O1 Fe1 N3 164.4(4) . . ?
O2 Fe1 N3 84.2(4) . . ?
N2 Fe1 N3 90.6(5) . . ?
O4 Fe1 N1 166.8(4) . . ?
O1 Fe1 N1 88.6(4) . . ?
O2 Fe1 N1 91.7(4) . . ?
N2 Fe1 N1 79.2(5) . . ?
N3 Fe1 N1 77.0(4) . . ?
O3 Fe2 O1 98.6(4) . . ?
O3 Fe2 N6 93.7(4) . . ?
O1 Fe2 N6 91.8(4) . . ?
O3 Fe2 O5 94.8(4) . . ?
O1 Fe2 O5 87.5(3) . . ?
N6 Fe2 O5 171.4(4) . . ?
O3 Fe2 N5 94.7(5) . . ?
O1 Fe2 N5 163.2(5) . . ?
N6 Fe2 N5 97.6(5) . . ?
O5 Fe2 N5 81.1(4) . . ?
O3 Fe2 N4 169.8(4) . . ?
O1 Fe2 N4 89.6(4) . . ?
N6 Fe2 N4 79.8(4) . . ?
O5 Fe2 N4 91.6(4) . . ?
N5 Fe2 N4 78.4(5) . . ?
C1 O1 Fe1 125.8(7) . . ?
C1 O1 Fe2 123.2(7) . . ?
Fe1 O1 Fe2 111.0(4) . . ?
C33 O2 Fe1 129.6(10) . . ?
C33 O3 Fe2 128.2(10) . . ?
C40 O4 Fe1 129.8(9) . . ?
C40 O5 Fe2 128.4(9) . . ?
C14 N1 C7 111.8(10) . . ?
C14 N1 C8 110.9(11) . . ?
C7 N1 C8 111.5(10) . . ?
C14 N1 Fe1 102.5(7) . . ?
C7 N1 Fe1 110.3(8) . . ?
C8 N1 Fe1 109.6(8) . . ?
C9 N2 C13 118.9(15) . . ?
C9 N2 Fe1 116.6(11) . . ?
C13 N2 Fe1 123.9(13) . . ?
C19 N3 C15 121.1(13) . . ?
C19 N3 Fe1 124.1(11) . . ?
C15 N3 Fe1 114.6(9) . . ?
C27 N4 C20 111.6(10) . . ?
C27 N4 C21 109.7(10) . . ?
C20 N4 C21 110.4(10) . . ?
C27 N4 Fe2 110.1(8) . . ?
C20 N4 Fe2 110.3(7) . . ?
C21 N4 Fe2 104.4(8) . . ?
C26 N5 C22 118.8(15) . . ?
C26 N5 Fe2 124.3(14) . . ?
C22 N5 Fe2 115.9(11) . . ?
C32 N6 C28 118.5(12) . . ?
C32 N6 Fe2 127.1(10) . . ?
C28 N6 Fe2 114.4(10) . . ?
O1 C1 C2 119.6(11) . . ?
O1 C1 C6 121.2(12) . . ?
C2 C1 C6 119.2(11) . . ?
C1 C2 C3 119.8(11) . . ?
C1 C2 C7 120.0(11) . . ?
C3 C2 C7 120.2(13) . . ?
C4 C3 C2 122.5(12) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 115.7(11) . . ?
C3 C4 C4 122.7(16) . 3_666 ?
C5 C4 C4 121.6(15) . 3_666 ?
C6 C5 C4 123.0(12) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C5 C6 C1 119.8(12) . . ?
C5 C6 C20 120.6(12) . . ?
C1 C6 C20 119.6(11) . . ?
N1 C7 C2 113.0(10) . . ?
N1 C7 H7A 109.0 . . ?
C2 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C2 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 N1 114.4(12) . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N2 C9 C10 124.5(16) . . ?
N2 C9 C8 118.4(15) . . ?
C10 C9 C8 117.0(17) . . ?
C11 C10 C9 117(2) . . ?
C11 C10 H10A 121.6 . . ?
C9 C10 H10A 121.6 . . ?
C10 C11 C12 121(2) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 117(2) . . ?
C13 C12 H12A 121.3 . . ?
C11 C12 H12A 121.3 . . ?
N2 C13 C12 121.2(18) . . ?
N2 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
N1 C14 C15 111.8(11) . . ?
N1 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C16 121.2(14) . . ?
N3 C15 C14 113.4(13) . . ?
C16 C15 C14 125.3(15) . . ?
C17 C16 C15 117.5(19) . . ?
C17 C16 H16A 121.3 . . ?
C15 C16 H16A 121.3 . . ?
C16 C17 C18 121(2) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C19 119.4(18) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
N3 C19 C18 119.0(17) . . ?
N3 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C6 C20 N4 114.2(11) . . ?
C6 C20 H20A 108.7 . . ?
N4 C20 H20A 108.7 . . ?
C6 C20 H20B 108.7 . . ?
N4 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 N4 114.9(13) . . ?
C22 C21 H21A 108.5 . . ?
N4 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
N4 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
N5 C22 C23 123.3(16) . . ?
N5 C22 C21 113.3(15) . . ?
C23 C22 C21 123.3(17) . . ?
C22 C23 C24 113.4(18) . . ?
C22 C23 H23A 123.3 . . ?
C24 C23 H23A 123.3 . . ?
C25 C24 C23 122(2) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C26 C25 C24 117(2) . . ?
C26 C25 H25A 121.5 . . ?
C24 C25 H25A 121.5 . . ?
N5 C26 C25 126(2) . . ?
N5 C26 H26A 117.2 . . ?
C25 C26 H26A 117.2 . . ?
N4 C27 C28 113.3(11) . . ?
N4 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
N4 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N6 C28 C29 122.0(15) . . ?
N6 C28 C27 120.2(12) . . ?
C29 C28 C27 117.8(14) . . ?
C30 C29 C28 117.4(15) . . ?
C30 C29 H29A 121.3 . . ?
C28 C29 H29A 121.3 . . ?
C31 C30 C29 120.0(15) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 118.9(16) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
N6 C32 C31 123.1(14) . . ?
N6 C32 H32A 118.4 . . ?
C31 C32 H32A 118.4 . . ?
O2 C33 O3 124.9(14) . . ?
O2 C33 C34 118.5(16) . . ?
O3 C33 C34 116.5(17) . . ?
C35 C34 C39 120.8(17) . . ?
C35 C34 C33 120.4(19) . . ?
C39 C34 C33 118.7(18) . . ?
C34 C35 C36 119(2) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C35 C36 C37 119(2) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C38 C37 C36 122(2) . . ?
C38 C37 H37A 118.9 . . ?
C36 C37 H37A 118.9 . . ?
C37 C38 C39 117(2) . . ?
C37 C38 H38A 121.7 . . ?
C39 C38 H38A 121.7 . . ?
C34 C39 C38 122(2) . . ?
C34 C39 H39A 119.0 . . ?
C38 C39 H39A 119.0 . . ?
O5 C40 O4 123.9(13) . . ?
O5 C40 C41 118.7(15) . . ?
O4 C40 C41 117.4(14) . . ?
C46 C41 C42 119.6(15) . . ?
C46 C41 C40 122.0(16) . . ?
C42 C41 C40 118.1(15) . . ?
C41 C42 C43 119.6(17) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 121(2) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 C43 119(2) . . ?
C45 C44 H44A 120.7 . . ?
C43 C44 H44A 120.7 . . ?
C44 C45 C46 121.6(19) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C41 C46 C45 119.5(17) . . ?
C41 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C13A B1 C7A 109.5(12) . . ?
C13A B1 C19A 109.1(10) . . ?
C7A B1 C19A 111.1(11) . . ?
C13A B1 C1A 111.4(12) . . ?
C7A B1 C1A 109.9(10) . . ?
C19A B1 C1A 105.9(11) . . ?
C6A C1A C2A 118.2(9) . . ?
C6A C1A B1 117.8(11) . . ?
C2A C1A B1 123.8(11) . . ?
C1A C2A C3A 121.2(10) . . ?
C1A C2A H2AA 119.4 . . ?
C3A C2A H2AA 119.4 . . ?
C4A C3A C2A 120.1(10) . . ?
C4A C3A H3AA 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C5A C4A C3A 118.7(10) . . ?
C5A C4A H4AA 120.7 . . ?
C3A C4A H4AA 120.7 . . ?
C6A C5A C4A 120.8(10) . . ?
C6A C5A H5AA 119.6 . . ?
C4A C5A H5AA 119.6 . . ?
C5A C6A C1A 121.1(10) . . ?
C5A C6A H6AA 119.4 . . ?
C1A C6A H6AA 119.4 . . ?
C8A C7A C12A 118.2(9) . . ?
C8A C7A B1 119.8(12) . . ?
C12A C7A B1 121.8(12) . . ?
C9A C8A C7A 121.8(10) . . ?
C9A C8A H8AA 119.1 . . ?
C7A C8A H8AA 119.1 . . ?
C10A C9A C8A 119.8(11) . . ?
C10A C9A H9AA 120.1 . . ?
C8A C9A H9AA 120.1 . . ?
C9A C10A C11A 119.0(11) . . ?
C9A C10A H10C 120.5 . . ?
C11A C10A H10C 120.5 . . ?
C12A C11A C10A 120.9(11) . . ?
C12A C11A H11C 119.5 . . ?
C10A C11A H11C 119.5 . . ?
C11A C12A C7A 120.2(10) . . ?
C11A C12A H12C 119.9 . . ?
C7A C12A H12C 119.9 . . ?
C18A C13A C14A 120.2(9) . . ?
C18A C13A B1 121.5(13) . . ?
C14A C13A B1 118.3(12) . . ?
C13A C14A C15A 119.9(10) . . ?
C13A C14A H14D 120.0 . . ?
C15A C14A H14D 120.0 . . ?
C16A C15A C14A 119.2(10) . . ?
C16A C15A H15B 120.4 . . ?
C14A C15A H15B 120.4 . . ?
C15A C16A C17A 121.2(11) . . ?
C15A C16A H16C 119.4 . . ?
C17A C16A H16C 119.4 . . ?
C18A C17A C16A 119.1(11) . . ?
C18A C17A H17C 120.5 . . ?
C16A C17A H17C 120.5 . . ?
C13A C18A C17A 120.3(10) . . ?
C13A C18A H18C 119.8 . . ?
C17A C18A H18C 119.8 . . ?
C24A C19A C20A 117.9(8) . . ?
C24A C19A B1 120.1(10) . . ?
C20A C19A B1 121.9(10) . . ?
C19A C20A C21A 120.4(9) . . ?
C19A C20A H20D 119.8 . . ?
C21A C20A H20D 119.8 . . ?
C22A C21A C20A 120.8(10) . . ?
C22A C21A H21D 119.6 . . ?
C20A C21A H21D 119.6 . . ?
C21A C22A C23A 119.6(10) . . ?
C21A C22A H22B 120.2 . . ?
C23A C22A H22B 120.2 . . ?
C22A C23A C24A 119.0(9) . . ?
C22A C23A H23C 120.5 . . ?
C24A C23A H23C 120.5 . . ?
C23A C24A C19A 122.2(9) . . ?
C23A C24A H24C 118.9 . . ?
C19A C24A H24C 118.9 . . ?
C13B B2 C7B 108.9(15) . . ?
C13B B2 C19B 111.3(13) . . ?
C7B B2 C19B 113.0(15) . . ?
C13B B2 C1B 110.9(16) . . ?
C7B B2 C1B 109.8(12) . . ?
C19B B2 C1B 103.0(14) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B B2 123.3(13) . . ?
C6B C1B B2 115.5(12) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2BA 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6BA 120.0 . . ?
C1B C6B H6BA 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B B2 117.8(13) . . ?
C12B C7B B2 121.7(13) . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C9B C8B H8BA 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9BA 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B B2 118.6(14) . . ?
C18B C13B B2 121.2(14) . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14C 120.0 . . ?
C15B C14B H14C 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15A 120.0 . . ?
C14B C15B H15A 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B B2 121.0(11) . . ?
C24B C19B B2 118.6(11) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20C 120.0 . . ?
C19B C20B H20C 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21C 120.0 . . ?
C20B C21B H21C 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22A 120.0 . . ?
C21B C22B H22A 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
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 O4 1.991(10) . ?
Fe1 O1 1.998(8) . ?
Fe1 O2 2.029(10) . ?
Fe1 N2 2.108(13) . ?
Fe1 N3 2.133(11) . ?
Fe1 N1 2.199(11) . ?
Fe2 O3 2.034(10) . ?
Fe2 O1 2.069(8) . ?
Fe2 N6 2.094(11) . ?
Fe2 O5 2.101(9) . ?
Fe2 N5 2.118(12) . ?
Fe2 N4 2.179(10) . ?
O1 C1 1.333(13) . ?
O2 C33 1.270(18) . ?
O3 C33 1.270(17) . ?
O4 C40 1.260(16) . ?
O5 C40 1.256(16) . ?
N1 C14 1.470(15) . ?
N1 C7 1.478(15) . ?
N1 C8 1.514(17) . ?
N2 C9 1.340(19) . ?
N2 C13 1.34(2) . ?
N3 C19 1.347(19) . ?
N3 C15 1.361(18) . ?
N4 C27 1.464(15) . ?
N4 C20 1.490(15) . ?
N4 C21 1.496(17) . ?
N5 C26 1.33(2) . ?
N5 C22 1.368(18) . ?
N6 C32 1.335(18) . ?
N6 C28 1.344(17) . ?
C1 C2 1.384(17) . ?
C1 C6 1.396(16) . ?
C2 C3 1.409(17) . ?
C2 C7 1.500(17) . ?
C3 C4 1.387(16) . ?
C3 H3A 0.950 . ?
C4 C5 1.409(17) . ?
C4 C4 1.50(2) 3_666 ?
C5 C6 1.382(17) . ?
C5 H5A 0.950 . ?
C6 C20 1.489(17) . ?
C7 H7A 0.990 . ?
C7 H7B 0.990 . ?
C8 C9 1.48(2) . ?
C8 H8A 0.990 . ?
C8 H8B 0.990 . ?
C9 C10 1.37(2) . ?
C10 C11 1.33(3) . ?
C10 H10A 0.950 . ?
C11 C12 1.45(3) . ?
C11 H11A 0.950 . ?
C12 C13 1.37(3) . ?
C12 H12A 0.950 . ?
C13 H13A 0.950 . ?
C14 C15 1.473(19) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C15 C16 1.38(2) . ?
C16 C17 1.37(3) . ?
C16 H16A 0.950 . ?
C17 C18 1.37(3) . ?
C17 H17A 0.950 . ?
C18 C19 1.39(2) . ?
C18 H18A 0.950 . ?
C19 H19A 0.950 . ?
C20 H20A 0.990 . ?
C20 H20B 0.990 . ?
C21 C22 1.49(2) . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
C22 C23 1.37(2) . ?
C23 C24 1.51(3) . ?
C23 H23A 0.950 . ?
C24 C25 1.36(3) . ?
C24 H24A 0.950 . ?
C25 C26 1.34(3) . ?
C25 H25A 0.950 . ?
C26 H26A 0.950 . ?
C27 C28 1.468(19) . ?
C27 H27A 0.990 . ?
C27 H27B 0.990 . ?
C28 C29 1.41(2) . ?
C29 C30 1.39(2) . ?
C29 H29A 0.950 . ?
C30 C31 1.37(2) . ?
C30 H30A 0.950 . ?
C31 C32 1.37(2) . ?
C31 H31A 0.950 . ?
C32 H32A 0.950 . ?
C33 C34 1.49(2) . ?
C34 C35 1.37(2) . ?
C34 C39 1.38(2) . ?
C35 C36 1.39(3) . ?
C35 H35A 0.950 . ?
C36 C37 1.44(3) . ?
C36 H36A 0.950 . ?
C37 C38 1.34(3) . ?
C37 H37A 0.950 . ?
C38 C39 1.42(2) . ?
C38 H38A 0.950 . ?
C39 H39A 0.950 . ?
C40 C41 1.48(2) . ?
C41 C46 1.338(19) . ?
C41 C42 1.35(2) . ?
C42 C43 1.41(3) . ?
C42 H42A 0.950 . ?
C43 C44 1.34(3) . ?
C43 H43A 0.950 . ?
C44 C45 1.34(3) . ?
C44 H44A 0.950 . ?
C45 C46 1.41(2) . ?
C45 H45A 0.950 . ?
C46 H46A 0.950 . ?
B1 C13A 1.67(2) . ?
B1 C7A 1.67(2) . ?
B1 C19A 1.68(2) . ?
B1 C1A 1.68(2) . ?
C1A C6A 1.388(9) . ?
C1A C2A 1.388(8) . ?
C2A C3A 1.393(9) . ?
C2A H2AA 0.950 . ?
C3A C4A 1.393(9) . ?
C3A H3AA 0.950 . ?
C4A C5A 1.389(9) . ?
C4A H4AA 0.950 . ?
C5A C6A 1.381(9) . ?
C5A H5AA 0.950 . ?
C6A H6AA 0.950 . ?
C7A C8A 1.387(9) . ?
C7A C12A 1.391(9) . ?
C8A C9A 1.387(9) . ?
C8A H8AA 0.950 . ?
C9A C10A 1.381(9) . ?
C9A H9AA 0.950 . ?
C10A C11A 1.394(9) . ?
C10A H10C 0.950 . ?
C11A C12A 1.388(9) . ?
C11A H11C 0.950 . ?
C12A H12C 0.950 . ?
C13A C18A 1.388(9) . ?
C13A C14A 1.391(9) . ?
C14A C15A 1.394(9) . ?
C14A H14D 0.950 . ?
C15A C16A 1.388(9) . ?
C15A H15B 0.950 . ?
C16A C17A 1.392(9) . ?
C16A H16C 0.950 . ?
C17A C18A 1.389(9) . ?
C17A H17C 0.950 . ?
C18A H18C 0.950 . ?
C19A C24A 1.389(8) . ?
C19A C20A 1.389(8) . ?
C20A C21A 1.390(9) . ?
C20A H20D 0.950 . ?
C21A C22A 1.383(9) . ?
C21A H21D 0.950 . ?
C22A C23A 1.386(9) . ?
C22A H22B 0.950 . ?
C23A C24A 1.388(9) . ?
C23A H23C 0.950 . ?
C24A H24C 0.950 . ?
B2 C13B 1.67(2) . ?
B2 C7B 1.67(2) . ?
B2 C19B 1.68(2) . ?
B2 C1B 1.69(2) . ?
C1B C2B 1.390 . ?
C1B C6B 1.390 . ?
C2B C3B 1.390 . ?
C2B H2BA 0.950 . ?
C3B C4B 1.390 . ?
C3B H3BA 0.950 . ?
C4B C5B 1.390 . ?
C4B H4BA 0.950 . ?
C5B C6B 1.390 . ?
C5B H5BA 0.950 . ?
C6B H6BA 0.950 . ?
C7B C8B 1.390 . ?
C7B C12B 1.390 . ?
C8B C9B 1.390 . ?
C8B H8BA 0.950 . ?
C9B C10B 1.390 . ?
C9B H9BA 0.950 . ?
C10B C11B 1.390 . ?
C10B H10B 0.950 . ?
C11B C12B 1.390 . ?
C11B H11B 0.950 . ?
C12B H12B 0.950 . ?
C13B C14B 1.390 . ?
C13B C18B 1.390 . ?
C14B C15B 1.390 . ?
C14B H14C 0.950 . ?
C15B C16B 1.390 . ?
C15B H15A 0.950 . ?
C16B C17B 1.390 . ?
C16B H16B 0.950 . ?
C17B C18B 1.390 . ?
C17B H17B 0.950 . ?
C18B H18B 0.950 . ?
C19B C20B 1.390 . ?
C19B C24B 1.390 . ?
C20B C21B 1.390 . ?
C20B H20C 0.950 . ?
C21B C22B 1.390 . ?
C21B H21C 0.950 . ?
C22B C23B 1.390 . ?
C22B H22A 0.950 . ?
C23B C24B 1.390 . ?
C23B H23B 0.950 . ?
C24B H24B 0.950 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Fe1 O1 C1 -139.9(9) . . . . ?
O2 Fe1 O1 C1 124.1(9) . . . . ?
N2 Fe1 O1 C1 -46.8(10) . . . . ?
N3 Fe1 O1 C1 54.9(19) . . . . ?
N1 Fe1 O1 C1 32.3(9) . . . . ?
O4 Fe1 O1 Fe2 38.0(5) . . . . ?
O2 Fe1 O1 Fe2 -58.1(4) . . . . ?
N2 Fe1 O1 Fe2 131.1(5) . . . . ?
N3 Fe1 O1 Fe2 -127.3(15) . . . . ?
N1 Fe1 O1 Fe2 -149.8(4) . . . . ?
O3 Fe2 O1 C1 -143.5(9) . . . . ?
N6 Fe2 O1 C1 -49.4(9) . . . . ?
O5 Fe2 O1 C1 122.0(9) . . . . ?
N5 Fe2 O1 C1 74.7(17) . . . . ?
N4 Fe2 O1 C1 30.4(9) . . . . ?
O3 Fe2 O1 Fe1 38.6(5) . . . . ?
N6 Fe2 O1 Fe1 132.7(5) . . . . ?
O5 Fe2 O1 Fe1 -55.9(4) . . . . ?
N5 Fe2 O1 Fe1 -103.3(14) . . . . ?
N4 Fe2 O1 Fe1 -147.5(4) . . . . ?
O4 Fe1 O2 C33 -44.9(11) . . . . ?
O1 Fe1 O2 C33 57.3(11) . . . . ?
N3 Fe1 O2 C33 -137.3(11) . . . . ?
N1 Fe1 O2 C33 145.9(11) . . . . ?
O1 Fe2 O3 C33 10.8(12) . . . . ?
N6 Fe2 O3 C33 -81.7(12) . . . . ?
O5 Fe2 O3 C33 99.0(11) . . . . ?
N5 Fe2 O3 C33 -179.6(11) . . . . ?
N4 Fe2 O3 C33 -132(2) . . . . ?
O1 Fe1 O4 C40 4.5(13) . . . . ?
O2 Fe1 O4 C40 96.1(13) . . . . ?
N2 Fe1 O4 C40 -88.7(13) . . . . ?
N3 Fe1 O4 C40 -179.4(13) . . . . ?
N1 Fe1 O4 C40 -139.1(16) . . . . ?
O3 Fe2 O5 C40 -33.3(12) . . . . ?
O1 Fe2 O5 C40 65.1(12) . . . . ?
N5 Fe2 O5 C40 -127.4(13) . . . . ?
N4 Fe2 O5 C40 154.6(12) . . . . ?
O4 Fe1 N1 C14 -76(2) . . . . ?
O1 Fe1 N1 C14 139.4(8) . . . . ?
O2 Fe1 N1 C14 49.1(8) . . . . ?
N2 Fe1 N1 C14 -127.7(9) . . . . ?
N3 Fe1 N1 C14 -34.5(8) . . . . ?
O4 Fe1 N1 C7 164.8(15) . . . . ?
O1 Fe1 N1 C7 20.3(8) . . . . ?
O2 Fe1 N1 C7 -70.0(8) . . . . ?
N2 Fe1 N1 C7 113.2(8) . . . . ?
N3 Fe1 N1 C7 -153.6(8) . . . . ?
O4 Fe1 N1 C8 42(2) . . . . ?
O1 Fe1 N1 C8 -102.8(8) . . . . ?
O2 Fe1 N1 C8 166.9(8) . . . . ?
N2 Fe1 N1 C8 -9.9(8) . . . . ?
N3 Fe1 N1 C8 83.3(8) . . . . ?
O4 Fe1 N2 C9 -157.6(12) . . . . ?
O1 Fe1 N2 C9 100.2(11) . . . . ?
N3 Fe1 N2 C9 -64.6(12) . . . . ?
N1 Fe1 N2 C9 12.0(11) . . . . ?
O4 Fe1 N2 C13 13.0(16) . . . . ?
O1 Fe1 N2 C13 -89.2(16) . . . . ?
N3 Fe1 N2 C13 106.1(16) . . . . ?
N1 Fe1 N2 C13 -177.3(16) . . . . ?
O4 Fe1 N3 C19 12.4(15) . . . . ?
O1 Fe1 N3 C19 178.0(15) . . . . ?
O2 Fe1 N3 C19 108.0(15) . . . . ?
N2 Fe1 N3 C19 -80.0(15) . . . . ?
N1 Fe1 N3 C19 -158.8(16) . . . . ?
O4 Fe1 N3 C15 -170.9(11) . . . . ?
O1 Fe1 N3 C15 -5(2) . . . . ?
O2 Fe1 N3 C15 -75.3(11) . . . . ?
N2 Fe1 N3 C15 96.7(12) . . . . ?
N1 Fe1 N3 C15 17.9(11) . . . . ?
O3 Fe2 N4 C27 40(3) . . . . ?
O1 Fe2 N4 C27 -103.5(8) . . . . ?
N6 Fe2 N4 C27 -11.6(8) . . . . ?
O5 Fe2 N4 C27 169.0(8) . . . . ?
N5 Fe2 N4 C27 88.4(9) . . . . ?
O3 Fe2 N4 C20 164(2) . . . . ?
O1 Fe2 N4 C20 20.1(8) . . . . ?
N6 Fe2 N4 C20 112.1(8) . . . . ?
O5 Fe2 N4 C20 -67.3(8) . . . . ?
N5 Fe2 N4 C20 -148.0(8) . . . . ?
O3 Fe2 N4 C21 -78(2) . . . . ?
O1 Fe2 N4 C21 138.7(8) . . . . ?
N6 Fe2 N4 C21 -129.3(9) . . . . ?
O5 Fe2 N4 C21 51.2(8) . . . . ?
N5 Fe2 N4 C21 -29.4(8) . . . . ?
O3 Fe2 N5 C26 0.8(12) . . . . ?
O1 Fe2 N5 C26 143.0(14) . . . . ?
N6 Fe2 N5 C26 -93.6(12) . . . . ?
O5 Fe2 N5 C26 95.0(12) . . . . ?
N4 Fe2 N5 C26 -171.5(12) . . . . ?
O3 Fe2 N5 C22 -167.9(10) . . . . ?
O1 Fe2 N5 C22 -26(2) . . . . ?
N6 Fe2 N5 C22 97.7(10) . . . . ?
O5 Fe2 N5 C22 -73.7(10) . . . . ?
N4 Fe2 N5 C22 19.8(10) . . . . ?
O3 Fe2 N6 C32 14.7(13) . . . . ?
O1 Fe2 N6 C32 -84.0(13) . . . . ?
N5 Fe2 N6 C32 110.0(14) . . . . ?
N4 Fe2 N6 C32 -173.2(14) . . . . ?
O3 Fe2 N6 C28 -167.0(10) . . . . ?
O1 Fe2 N6 C28 94.2(9) . . . . ?
N5 Fe2 N6 C28 -71.8(10) . . . . ?
N4 Fe2 N6 C28 5.0(9) . . . . ?
Fe1 O1 C1 C2 -46.3(14) . . . . ?
Fe2 O1 C1 C2 136.1(10) . . . . ?
Fe1 O1 C1 C6 132.9(10) . . . . ?
Fe2 O1 C1 C6 -44.7(14) . . . . ?
O1 C1 C2 C3 178.6(11) . . . . ?
C6 C1 C2 C3 -0.6(18) . . . . ?
O1 C1 C2 C7 -2.3(18) . . . . ?
C6 C1 C2 C7 178.4(11) . . . . ?
C1 C2 C3 C4 0.5(19) . . . . ?
C7 C2 C3 C4 -178.5(12) . . . . ?
C2 C3 C4 C5 0.0(18) . . . . ?
C2 C3 C4 C4 -178.2(14) . . . 3_666 ?
C3 C4 C5 C6 -0.4(19) . . . . ?
C4 C4 C5 C6 177.7(14) 3_666 . . . ?
C4 C5 C6 C1 0.3(19) . . . . ?
C4 C5 C6 C20 -177.3(12) . . . . ?
O1 C1 C6 C5 -179.0(11) . . . . ?
C2 C1 C6 C5 0.2(18) . . . . ?
O1 C1 C6 C20 -1.3(18) . . . . ?
C2 C1 C6 C20 177.9(11) . . . . ?
C14 N1 C7 C2 -175.9(11) . . . . ?
C8 N1 C7 C2 59.5(15) . . . . ?
Fe1 N1 C7 C2 -62.6(12) . . . . ?
C1 C2 C7 N1 61.9(16) . . . . ?
C3 C2 C7 N1 -119.1(13) . . . . ?
C14 N1 C8 C9 119.8(13) . . . . ?
C7 N1 C8 C9 -115.0(13) . . . . ?
Fe1 N1 C8 C9 7.4(13) . . . . ?
C13 N2 C9 C10 0(3) . . . . ?
Fe1 N2 C9 C10 170.8(17) . . . . ?
C13 N2 C9 C8 177.3(16) . . . . ?
Fe1 N2 C9 C8 -11.6(18) . . . . ?
N1 C8 C9 N2 2.2(19) . . . . ?
N1 C8 C9 C10 -180.0(17) . . . . ?
N2 C9 C10 C11 6(4) . . . . ?
C8 C9 C10 C11 -172(3) . . . . ?
C9 C10 C11 C12 -9(5) . . . . ?
C10 C11 C12 C13 7(5) . . . . ?
C9 N2 C13 C12 -2(3) . . . . ?
Fe1 N2 C13 C12 -173(2) . . . . ?
C11 C12 C13 N2 -1(4) . . . . ?
C7 N1 C14 C15 166.8(12) . . . . ?
C8 N1 C14 C15 -68.2(15) . . . . ?
Fe1 N1 C14 C15 48.8(13) . . . . ?
C19 N3 C15 C16 -2(3) . . . . ?
Fe1 N3 C15 C16 -178.9(15) . . . . ?
C19 N3 C15 C14 -178.8(16) . . . . ?
Fe1 N3 C15 C14 4.4(17) . . . . ?
N1 C14 C15 N3 -37.7(18) . . . . ?
N1 C14 C15 C16 145.7(18) . . . . ?
N3 C15 C16 C17 5(3) . . . . ?
C14 C15 C16 C17 -178(2) . . . . ?
C15 C16 C17 C18 -8(5) . . . . ?
C16 C17 C18 C19 7(5) . . . . ?
C15 N3 C19 C18 1(3) . . . . ?
Fe1 N3 C19 C18 177.6(19) . . . . ?
C17 C18 C19 N3 -4(4) . . . . ?
C5 C6 C20 N4 -120.5(13) . . . . ?
C1 C6 C20 N4 61.8(15) . . . . ?
C27 N4 C20 C6 59.8(14) . . . . ?
C21 N4 C20 C6 -177.8(10) . . . . ?
Fe2 N4 C20 C6 -63.0(11) . . . . ?
C27 N4 C21 C22 -80.1(14) . . . . ?
C20 N4 C21 C22 156.5(11) . . . . ?
Fe2 N4 C21 C22 38.0(13) . . . . ?
C26 N5 C22 C23 5(2) . . . . ?
Fe2 N5 C22 C23 174.8(12) . . . . ?
C26 N5 C22 C21 -173.2(13) . . . . ?
Fe2 N5 C22 C21 -3.8(16) . . . . ?
N4 C21 C22 N5 -24.4(18) . . . . ?
N4 C21 C22 C23 156.9(14) . . . . ?
N5 C22 C23 C24 -4(2) . . . . ?
C21 C22 C23 C24 174.9(14) . . . . ?
C22 C23 C24 C25 1(3) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C22 N5 C26 C25 -5(2) . . . . ?
Fe2 N5 C26 C25 -173.2(15) . . . . ?
C24 C25 C26 N5 2(3) . . . . ?
C20 N4 C27 C28 -106.7(13) . . . . ?
C21 N4 C27 C28 130.6(12) . . . . ?
Fe2 N4 C27 C28 16.2(13) . . . . ?
C32 N6 C28 C29 0(2) . . . . ?
Fe2 N6 C28 C29 -178.0(11) . . . . ?
C32 N6 C28 C27 -178.6(14) . . . . ?
Fe2 N6 C28 C27 3.0(16) . . . . ?
N4 C27 C28 N6 -13.5(18) . . . . ?
N4 C27 C28 C29 167.4(13) . . . . ?
N6 C28 C29 C30 0(2) . . . . ?
C27 C28 C29 C30 179.2(15) . . . . ?
C28 C29 C30 C31 -2(3) . . . . ?
C29 C30 C31 C32 3(3) . . . . ?
C28 N6 C32 C31 1(3) . . . . ?
Fe2 N6 C32 C31 178.7(15) . . . . ?
C30 C31 C32 N6 -2(3) . . . . ?
Fe1 O2 C33 O3 -14.4(19) . . . . ?
Fe1 O2 C33 C34 164.9(8) . . . . ?
Fe2 O3 C33 O2 -27.1(19) . . . . ?
Fe2 O3 C33 C34 153.6(9) . . . . ?
O2 C33 C34 C35 -170.4(14) . . . . ?
O3 C33 C34 C35 9(2) . . . . ?
O2 C33 C34 C39 6.8(19) . . . . ?
O3 C33 C34 C39 -173.9(13) . . . . ?
C39 C34 C35 C36 3(3) . . . . ?
C33 C34 C35 C36 180.0(16) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
C35 C36 C37 C38 -2(4) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C35 C34 C39 C38 -6(3) . . . . ?
C33 C34 C39 C38 177.1(14) . . . . ?
C37 C38 C39 C34 5(3) . . . . ?
Fe2 O5 C40 O4 -33(2) . . . . ?
Fe2 O5 C40 C41 148.2(10) . . . . ?
Fe1 O4 C40 O5 -11(2) . . . . ?
Fe1 O4 C40 C41 168.3(9) . . . . ?
O5 C40 C41 C46 -179.7(15) . . . . ?
O4 C40 C41 C46 1(2) . . . . ?
O5 C40 C41 C42 -6(2) . . . . ?
O4 C40 C41 C42 175.2(18) . . . . ?
C46 C41 C42 C43 -6(4) . . . . ?
C40 C41 C42 C43 179(2) . . . . ?
C41 C42 C43 C44 2(5) . . . . ?
C42 C43 C44 C45 2(5) . . . . ?
C43 C44 C45 C46 -2(5) . . . . ?
C42 C41 C46 C45 6(3) . . . . ?
C40 C41 C46 C45 -179.7(17) . . . . ?
C44 C45 C46 C41 -2(4) . . . . ?
C13A B1 C1A C6A -41.8(17) . . . . ?
C7A B1 C1A C6A 79.8(16) . . . . ?
C19A B1 C1A C6A -160.2(12) . . . . ?
C13A B1 C1A C2A 143.7(14) . . . . ?
C7A B1 C1A C2A -94.8(16) . . . . ?
C19A B1 C1A C2A 25.2(17) . . . . ?
C6A C1A C2A C3A 0(2) . . . . ?
B1 C1A C2A C3A 174.2(14) . . . . ?
C1A C2A C3A C4A 0(3) . . . . ?
C2A C3A C4A C5A 2(3) . . . . ?
C3A C4A C5A C6A -2(3) . . . . ?
C4A C5A C6A C1A 1(3) . . . . ?
C2A C1A C6A C5A 0(2) . . . . ?
B1 C1A C6A C5A -174.9(15) . . . . ?
C13A B1 C7A C8A 92.3(15) . . . . ?
C19A B1 C7A C8A -147.2(13) . . . . ?
C1A B1 C7A C8A -30.4(17) . . . . ?
C13A B1 C7A C12A -84.7(17) . . . . ?
C19A B1 C7A C12A 35.8(18) . . . . ?
C1A B1 C7A C12A 152.6(13) . . . . ?
C12A C7A C8A C9A 1(2) . . . . ?
B1 C7A C8A C9A -176.6(14) . . . . ?
C7A C8A C9A C10A -2(3) . . . . ?
C8A C9A C10A C11A 1(3) . . . . ?
C9A C10A C11A C12A 1(3) . . . . ?
C10A C11A C12A C7A -3(3) . . . . ?
C8A C7A C12A C11A 2(2) . . . . ?
B1 C7A C12A C11A 178.9(15) . . . . ?
C7A B1 C13A C18A -152.7(14) . . . . ?
C19A B1 C13A C18A 85.6(18) . . . . ?
C1A B1 C13A C18A -30.8(19) . . . . ?
C7A B1 C13A C14A 28.7(18) . . . . ?
C19A B1 C13A C14A -93.0(16) . . . . ?
C1A B1 C13A C14A 150.5(14) . . . . ?
C18A C13A C14A C15A -3(3) . . . . ?
B1 C13A C14A C15A 176.0(14) . . . . ?
C13A C14A C15A C16A 2(3) . . . . ?
C14A C15A C16A C17A -2(3) . . . . ?
C15A C16A C17A C18A 1(3) . . . . ?
C14A C13A C18A C17A 3(3) . . . . ?
B1 C13A C18A C17A -176.1(16) . . . . ?
C16A C17A C18A C13A -2(3) . . . . ?
C13A B1 C19A C24A 155.2(13) . . . . ?
C7A B1 C19A C24A 34.5(18) . . . . ?
C1A B1 C19A C24A -84.8(16) . . . . ?
C13A B1 C19A C20A -22(2) . . . . ?
C7A B1 C19A C20A -142.7(13) . . . . ?
C1A B1 C19A C20A 98.0(15) . . . . ?
C24A C19A C20A C21A 2(2) . . . . ?
B1 C19A C20A C21A 179.5(14) . . . . ?
C19A C20A C21A C22A -2(2) . . . . ?
C20A C21A C22A C23A 0(2) . . . . ?
C21A C22A C23A C24A 0(2) . . . . ?
C22A C23A C24A C19A 1(2) . . . . ?
C20A C19A C24A C23A -2(2) . . . . ?
B1 C19A C24A C23A -179.1(14) . . . . ?
C13B B2 C1B C2B 117(2) . . . . ?
C7B B2 C1B C2B -3(3) . . . . ?
C19B B2 C1B C2B -124(2) . . . . ?
C13B B2 C1B C6B -75(2) . . . . ?
C7B B2 C1B C6B 164(2) . . . . ?
C19B B2 C1B C6B 44(2) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
B2 C1B C2B C3B 167(2) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
B2 C1B C6B C5B -168(2) . . . . ?
C13B B2 C7B C8B 17(2) . . . . ?
C19B B2 C7B C8B -107(2) . . . . ?
C1B B2 C7B C8B 139(2) . . . . ?
C13B B2 C7B C12B -154.6(19) . . . . ?
C19B B2 C7B C12B 81(2) . . . . ?
C1B B2 C7B C12B -33(3) . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
B2 C7B C8B C9B -172(2) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
B2 C7B C12B C11B 172(3) . . . . ?
C7B B2 C13B C14B -81(2) . . . . ?
C19B B2 C13B C14B 44(3) . . . . ?
C1B B2 C13B C14B 158.2(18) . . . . ?
C7B B2 C13B C18B 104(2) . . . . ?
C19B B2 C13B C18B -131(2) . . . . ?
C1B B2 C13B C18B -17(2) . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
B2 C13B C14B C15B -176(2) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C13B 0.0 . . . . ?
C14B C13B C18B C17B 0.0 . . . . ?
B2 C13B C18B C17B 175(2) . . . . ?
C13B B2 C19B C20B -147(2) . . . . ?
C7B B2 C19B C20B -24(2) . . . . ?
C1B B2 C19B C20B 94(2) . . . . ?
C13B B2 C19B C24B 40(3) . . . . ?
C7B B2 C19B C24B 162.5(17) . . . . ?
C1B B2 C19B C24B -79(2) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
B2 C19B C20B C21B -173(2) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
B2 C19B C24B C23B 173(2) . . . . ?
