#------------------------------------------------------------------------------
#$Date: 2020-10-13 04:02:57 +0300 (Tue, 13 Oct 2020) $
#$Revision: 258320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559337.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_1559337
loop_
_publ_author_name
'Meunier, Antoine'
'Singleton, Michael'
'Kauffmann, Brice'
'Granier, Thierry'
'Lautrette, Guillaume'
'Ferrand, Yann'
'Huc, Ivan'
_publ_section_title
;
 Aromatic foldamers as scaffolds for metal second coordination sphere
 design
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC05143H
_journal_year                    2020
_chemical_formula_moiety         'C104 H102 Fe2 N19 O23 S2, 3(C H Cl3)'
_chemical_formula_sum            'C107 H105 Cl9 Fe2 N19 O23 S2'
_chemical_formula_weight         2519.96
_chemical_name_systematic        q3pn2afe
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-14
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-14 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.379(9)
_cell_length_b                   22.277(5)
_cell_length_c                   31.801(6)
_cell_measurement_reflns_used    46092
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      47.238
_cell_measurement_theta_min      2.246
_cell_volume                     29704(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku MM07'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46092
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        47.238
_diffrn_reflns_theta_max         47.238
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       block
_exptl_crystal_F_000             10408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1474
_refine_ls_number_reflns         13285
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3409
_refine_ls_wR_factor_ref         0.3765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6926
_reflns_number_total             13285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05143h2.cif
_cod_data_source_block           q3pn2afe_a_sq
_cod_database_code               1559337
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C04O-C041
 1.54 with sigma of 0.02
 C041-C03M
 1.54 with sigma of 0.02
 C04O-C04F
 2.6 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C04O, C04F, C041, C03M, O008
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C03E(H03H), C03F(H03I), C03Y(H1AA), C040(H040), C041(H041), C048(H048),
 C04A(H04L), C04G(H04Y), C04K(H6AA), C04P(H7AA)
4.b Secondary CH2 refined with riding coordinates:
 C01S(H01B,H01C), C030(H03A,H03B), C036(H03C,H03D), C03C(H03F,H03G), C03J(H03M,
 H03N), C03M(H03P,H03Q), C03U(H03X,H03Y), C03V(H03Z,H), C03W(H03,HA), C042(H04A,
 H04B)
4.c Aromatic/amide H refined with riding coordinates:
 N00R(H00R), N012(H012), N013(H013), N019(H019), N01A(H01A), N01K(H01K),
 C01P(H01P), C020(H020), C027(H027), C02M(H02M), C02N(H02N), C02S(H02S),
 C031(H031), C033(H033), C037(H037), C038(H038), C039(H039), C03B(H03E),
 C03G(H03J), C03H(H03K), C03I(H03L), C03L(H03O), C03O(H03R), C03P(H03S),
 C03Q(H03T), C03R(H03U), C03S(H03V), C03T(H03W), C03X(H0AA), C03Z(H2AA)
4.d Idealised Me refined as rotating group:
 C02X(H02A,H02B,H02C), C044(H04C,H04D,H04E), C045(H04F,H04G,H04H), C047(H04I,
 H04J,H04K), C04B(H04M,H04N,H04O), C04C(H04P,H04Q,H04R), C04D(H04S,H04T,H04U),
 C04F(H04V,H04W,H04X), C04I(H04Z,HB,HC), C04J(H04,HD,HE), C04L(H3AA,HF,HG),
 C04M(H4AA,HH,HI), C04O(H5AA,HJ,HK), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
;
_olex2_submission_original_sample_id q3pn2afe
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.47048(5) 0.36208(9) 0.45504(6) 0.1321(8) Uani 1 1 d . . . . .
Fe02 Fe 0.52675(5) 0.38451(9) 0.44454(6) 0.1288(7) Uani 1 1 d . . . . .
S03 S 0.51372(8) 0.31279(13) 0.48880(9) 0.1304(11) Uani 1 1 d . . . . .
S04 S 0.49070(7) 0.33870(13) 0.39499(9) 0.1253(10) Uani 1 1 d . . . . .
Cl05 Cl 0.47171(10) 0.09806(18) 0.37011(12) 0.1858(15) Uani 1 1 d . . . . .
Cl06 Cl 0.43312(10) 0.12948(18) 0.43490(12) 0.1849(15) Uani 1 1 d . . . . .
Cl07 Cl 0.48723(10) 0.0521(2) 0.45401(14) 0.2031(17) Uani 1 1 d . . . . .
O008 O 0.54831(19) 0.0278(4) 0.2753(2) 0.135(2) Uani 1 1 d . U . . .
O009 O 0.5731(2) 0.0528(4) 0.5642(3) 0.139(3) Uani 1 1 d . . . . .
O00A O 0.56243(17) -0.0506(4) 0.4189(2) 0.130(2) Uani 1 1 d . . . . .
O00B O 0.53025(19) 0.2414(4) 0.2155(3) 0.132(3) Uani 1 1 d . . . . .
O00C O 0.5646(2) 0.1491(5) 0.5449(2) 0.142(3) Uani 1 1 d . . . . .
O00D O 0.52815(18) 0.5560(4) 0.1915(3) 0.132(2) Uani 1 1 d . . . . .
Cl00 Cl 0.5911(2) 0.2485(3) 0.7353(3) 0.319(3) Uani 1 1 d . . . . .
N00F N 0.5483(2) 0.2018(4) 0.3243(4) 0.113(3) Uani 1 1 d . . . . .
O00G O 0.5158(2) 0.4902(4) 0.3894(3) 0.153(3) Uani 1 1 d . . . . .
O00H O 0.4187(3) 0.2725(5) 0.4525(4) 0.160(4) Uani 1 1 d . . . . .
O00I O 0.6409(2) 0.0026(5) 0.4048(3) 0.155(3) Uani 1 1 d . . . . .
O00J O 0.6382(2) 0.1278(4) 0.5364(3) 0.157(3) Uani 1 1 d . . . . .
O00K O 0.5687(2) 0.6474(5) 0.3383(2) 0.152(3) Uani 1 1 d . . . . .
N00M N 0.5194(3) 0.2302(4) 0.4231(4) 0.127(3) Uani 1 1 d . . . . .
N00N N 0.5627(2) 0.1235(5) 0.4649(4) 0.119(3) Uani 1 1 d . . . . .
O00O O 0.6199(2) 0.3068(4) 0.2997(3) 0.151(3) Uani 1 1 d . . . . .
O00P O 0.7037(2) 0.2433(6) 0.4201(3) 0.166(4) Uani 1 1 d . . . . .
N00Q N 0.5511(2) 0.3998(6) 0.2928(3) 0.118(3) Uani 1 1 d . . . . .
N00R N 0.54416(19) 0.2995(5) 0.2750(3) 0.118(3) Uani 1 1 d . . . . .
H00R H 0.549064 0.295405 0.302055 0.142 Uiso 1 1 calc R . . . .
N00T N 0.5582(2) 0.4953(7) 0.3148(3) 0.127(3) Uani 1 1 d . . . . .
N00U N 0.7062(2) 0.1900(8) 0.4300(6) 0.142(4) Uani 1 1 d . . . . .
O00V O 0.6504(2) 0.4690(4) 0.6168(3) 0.168(4) Uani 1 1 d . . . . .
O00W O 0.4679(2) 0.4165(5) 0.5387(3) 0.165(4) Uani 1 1 d . . . . .
N00X N 0.6542(2) 0.3774(7) 0.3968(4) 0.131(3) Uani 1 1 d . . . . .
O00Y O 0.4338(3) 0.4584(4) 0.4059(3) 0.152(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6735(2) 0.0679(4) 0.6255(3) 0.354(4) Uani 1 1 d . . . . .
O010 O 0.6511(2) 0.6770(5) 0.5462(3) 0.149(3) Uani 1 1 d . . . . .
N011 N 0.6291(2) 0.3150(8) 0.5397(4) 0.137(4) Uani 1 1 d . . . . .
N012 N 0.6330(2) 0.2672(7) 0.3640(4) 0.133(3) Uani 1 1 d . . . . .
H012 H 0.634911 0.276231 0.390552 0.160 Uiso 1 1 calc R . . . .
N013 N 0.6271(2) 0.4130(8) 0.5613(3) 0.147(3) Uani 1 1 d . . . . .
H013 H 0.614053 0.418279 0.538240 0.176 Uiso 1 1 calc R . . . .
O014 O 0.6989(2) 0.4201(5) 0.5437(3) 0.162(3) Uani 1 1 d . . . . .
N015 N 0.7035(3) 0.2798(8) 0.5008(5) 0.146(5) Uani 1 1 d . . . . .
N016 N 0.6162(2) 0.5078(5) 0.5125(5) 0.138(3) Uani 1 1 d . . . . .
O017 O 0.5912(3) 0.3536(4) 0.4309(3) 0.169(4) Uani 1 1 d . . . . .
N018 N 0.5976(3) 0.5402(5) 0.4458(5) 0.134(3) Uani 1 1 d . . . . .
N019 N 0.6833(3) 0.3844(6) 0.4760(5) 0.139(3) Uani 1 1 d . . . . .
H019 H 0.678041 0.351657 0.462442 0.167 Uiso 1 1 calc R . . . .
N01A N 0.5789(3) 0.5644(5) 0.3780(4) 0.141(3) Uani 1 1 d . . . . .
H01A H 0.576210 0.526096 0.377235 0.169 Uiso 1 1 calc R . . . .
O01B O 0.7051(3) 0.1476(6) 0.4065(4) 0.184(4) Uani 1 1 d . . . . .
O01C O 0.6398(2) 0.5279(5) 0.3194(4) 0.170(3) Uani 1 1 d . . . . .
C01D C 0.5517(2) 0.1501(6) 0.3486(4) 0.097(3) Uani 1 1 d . . . . .
O01E O 0.5437(2) 0.4629(4) 0.5195(3) 0.167(4) Uani 1 1 d . . . . .
C01F C 0.5583(2) 0.1116(6) 0.4217(5) 0.104(3) Uani 1 1 d . . . . .
N01G N 0.5564(3) 0.1598(6) 0.3944(5) 0.163(4) Uani 1 1 d . . . . .
C01H C 0.5434(2) 0.1918(5) 0.2826(5) 0.101(3) Uani 1 1 d . . . . .
C01I C 0.5469(3) 0.0872(7) 0.2862(4) 0.117(4) Uani 1 1 d . . . . .
C01J C 0.5595(2) 0.0530(6) 0.4063(5) 0.100(3) Uani 1 1 d . . . . .
N01K N 0.6326(2) 0.2255(7) 0.5098(4) 0.137(3) Uani 1 1 d . . . . .
H01K H 0.628531 0.245215 0.486435 0.165 Uiso 1 1 calc R . . . .
C01L C 0.5519(2) 0.0922(6) 0.3340(4) 0.107(3) Uani 1 1 d . . . . .
Cl01 Cl 0.5902(3) 0.1872(4) 0.8114(3) 0.429(7) Uani 1 1 d . . . . .
N01N N 0.6348(2) 0.1836(5) 0.4303(6) 0.134(3) Uani 1 1 d . . . . .
C01O C 0.5687(3) 0.0909(7) 0.5390(5) 0.117(4) Uani 1 1 d . . . . .
C01P C 0.5429(3) 0.1360(6) 0.2633(4) 0.127(4) Uani 1 1 d . . . . .
H01P H 0.539572 0.133246 0.233763 0.153 Uiso 1 1 calc R . . . .
O01Q O 0.7356(3) 0.2263(6) 0.6231(5) 0.195(4) Uani 1 1 d . . . . .
C01R C 0.6624(3) 0.4321(10) 0.4102(6) 0.137(5) Uani 1 1 d . . . . .
C01S C 0.5144(3) 0.2363(5) 0.4674(4) 0.124(3) Uani 1 1 d . . . . .
H01B H 0.531066 0.214057 0.484934 0.148 Uiso 1 1 calc R . . . .
H01C H 0.494257 0.217140 0.470502 0.148 Uiso 1 1 calc R . . . .
C01T C 0.4386(5) 0.3052(9) 0.4535(5) 0.162(7) Uani 1 1 d . . . . .
C01U C 0.5435(2) 0.3598(7) 0.2632(5) 0.116(3) Uani 1 1 d . . . . .
C01V C 0.5211(3) 0.4471(6) 0.4091(5) 0.151(5) Uani 1 1 d . . . . .
C01W C 0.6135(3) 0.5565(10) 0.4865(5) 0.128(4) Uani 1 1 d . . . . .
C01X C 0.5370(3) 0.5398(9) 0.2310(6) 0.131(4) Uani 1 1 d . . . . .
C01Y C 0.6333(4) 0.5194(8) 0.5539(5) 0.132(4) Uani 1 1 d . . . . .
C01Z C 0.5386(3) 0.4766(9) 0.2393(5) 0.131(4) Uani 1 1 d . . . . .
C020 C 0.5548(3) 0.0441(5) 0.3604(4) 0.115(3) Uani 1 1 d . . . . .
H020 H 0.553798 0.005485 0.349228 0.137 Uiso 1 1 calc R . . . .
C021 C 0.5647(3) 0.0800(8) 0.4892(5) 0.114(3) Uani 1 1 d . . . . .
C022 C 0.7119(3) 0.2233(12) 0.5077(6) 0.151(5) Uani 1 1 d . . . . .
C023 C 0.5391(3) 0.2450(6) 0.2551(6) 0.118(4) Uani 1 1 d . . . . .
C024 C 0.5686(3) 0.5909(7) 0.3425(6) 0.139(5) Uani 1 1 d . . . . .
C025 C 0.5630(5) 0.3674(6) 0.4353(5) 0.158(6) Uani 1 1 d . . . . .
C026 C 0.5624(2) 0.0057(7) 0.4330(6) 0.122(4) Uani 1 1 d . . . . .
C027 C 0.5670(3) 0.0201(7) 0.4789(5) 0.126(4) Uani 1 1 d . . . . .
H027 H 0.571095 -0.009483 0.499588 0.152 Uiso 1 1 calc R . . . .
Cl02 Cl 0.6316(2) -0.0245(5) 0.6336(3) 0.397(5) Uani 1 1 d . . . . .
C029 C 0.6340(3) 0.2568(10) 0.5466(6) 0.129(4) Uani 1 1 d . . . . .
C02A C 0.6575(3) 0.4847(8) 0.3862(6) 0.131(4) Uani 1 1 d . . . . .
C02B C 0.6397(3) 0.3733(7) 0.3561(5) 0.125(4) Uani 1 1 d . . . . .
C02C C 0.5936(3) 0.5854(10) 0.4174(6) 0.134(5) Uani 1 1 d . . . . .
C02D C 0.6377(4) 0.4652(8) 0.5797(6) 0.133(4) Uani 1 1 d . . . . .
C02E C 0.6311(3) 0.3134(8) 0.3375(6) 0.133(5) Uani 1 1 d . . . . .
C02F C 0.6776(3) 0.4378(9) 0.4533(7) 0.137(6) Uani 1 1 d . . . . .
C02G C 0.6325(3) 0.2076(9) 0.3549(5) 0.128(4) Uani 1 1 d . . . . .
C02H C 0.5493(3) 0.4576(7) 0.2817(5) 0.117(4) Uani 1 1 d . . . . .
C02I C 0.6374(3) 0.1645(10) 0.5070(5) 0.129(4) Uani 1 1 d . . . . .
C02J C 0.6967(4) 0.3790(10) 0.5185(7) 0.149(5) Uani 1 1 d . . . . .
C02K C 0.7046(3) 0.3195(10) 0.5285(6) 0.127(5) Uani 1 1 d . . . . .
C02L C 0.6379(3) 0.0620(7) 0.4143(7) 0.138(4) Uani 1 1 d . . . . .
C02M C 0.5309(3) 0.4327(8) 0.2079(5) 0.134(4) Uani 1 1 d . . . . .
H02M H 0.524661 0.444150 0.179801 0.161 Uiso 1 1 calc R . . . .
C02N C 0.5324(3) 0.3739(6) 0.2182(4) 0.121(4) Uani 1 1 d . . . . .
H02N H 0.526765 0.344074 0.198102 0.146 Uiso 1 1 calc R . . . .
C02O C 0.4471(4) 0.4207(6) 0.4238(5) 0.141(5) Uani 1 1 d . . . . .
Cl4 Cl 0.5375(3) 0.2303(4) 0.7658(4) 0.413(6) Uani 1 1 d . . . . .
C02Q C 0.6366(3) 0.1432(9) 0.4599(6) 0.131(4) Uani 1 1 d . . . . .
C02R C 0.4684(3) 0.3965(6) 0.5055(5) 0.139(4) Uani 1 1 d . . . . .
C02S C 0.6387(3) 0.0820(9) 0.4557(5) 0.135(4) Uani 1 1 d . . . . .
H02S H 0.640564 0.056013 0.478823 0.163 Uiso 1 1 calc R . . . .
C02T C 0.7253(3) 0.2017(12) 0.5531(8) 0.151(5) Uani 1 1 d . . . . .
C02U C 0.6327(2) 0.1656(9) 0.3879(7) 0.127(4) Uani 1 1 d . . . . .
C02V C 0.5575(3) 0.5520(8) 0.3049(5) 0.129(4) Uani 1 1 d . . . . .
C02W C 0.6227(3) 0.6153(9) 0.4956(6) 0.130(4) Uani 1 1 d . . . . .
C02X C 0.5679(4) 0.1654(6) 0.5897(4) 0.174(5) Uani 1 1 d . . . . .
H02A H 0.562746 0.207151 0.592215 0.261 Uiso 1 1 calc GR . . . .
H02B H 0.589396 0.158407 0.602815 0.261 Uiso 1 1 calc GR . . . .
H02C H 0.553562 0.141532 0.603494 0.261 Uiso 1 1 calc GR . . . .
C02Y C 0.6426(3) 0.4753(9) 0.3405(6) 0.136(5) Uani 1 1 d . . . . .
C02Z C 0.6324(3) 0.3521(9) 0.5709(7) 0.131(4) Uani 1 1 d . . . . .
C030 C 0.4951(3) 0.2570(5) 0.3927(4) 0.118(3) Uani 1 1 d . . . . .
H03A H 0.474814 0.238985 0.396246 0.142 Uiso 1 1 calc R . . . .
H03B H 0.499383 0.246541 0.364454 0.142 Uiso 1 1 calc R . . . .
C031 C 0.6026(4) 0.6466(7) 0.4269(6) 0.144(5) Uani 1 1 d . . . . .
H031 H 0.598612 0.676722 0.406604 0.172 Uiso 1 1 calc R . . . .
C032 C 0.5381(3) 0.4299(7) 0.4908(5) 0.139(5) Uani 1 1 d . . . . .
C033 C 0.6432(3) 0.2349(7) 0.5881(6) 0.142(4) Uani 1 1 d . . . . .
H033 H 0.647259 0.194394 0.593349 0.171 Uiso 1 1 calc R . . . .
Cl03 Cl 0.6596(4) -0.0224(5) 0.5628(4) 0.535(13) Uani 1 1 d . . . . .
C036 C 0.5524(3) 0.2256(5) 0.4143(4) 0.124(4) Uani 1 1 d . . . . .
H03C H 0.567229 0.230580 0.440324 0.148 Uiso 1 1 calc R . . . .
H03D H 0.556648 0.256456 0.394349 0.148 Uiso 1 1 calc R . . . .
C037 C 0.6305(3) 0.1196(10) 0.3062(5) 0.143(4) Uani 1 1 d . . . . .
H037 H 0.629999 0.105406 0.278656 0.172 Uiso 1 1 calc R . . . .
C038 C 0.5442(3) 0.5766(6) 0.2646(6) 0.140(4) Uani 1 1 d . . . . .
H038 H 0.540511 0.617695 0.261626 0.168 Uiso 1 1 calc R . . . .
C039 C 0.6420(3) 0.3366(10) 0.6132(5) 0.148(5) Uani 1 1 d . . . . .
H039 H 0.645565 0.364749 0.635019 0.178 Uiso 1 1 calc R . . . .
C03A C 0.7151(3) 0.1765(11) 0.4783(7) 0.150(5) Uani 1 1 d . . . . .
C03B C 0.6839(3) 0.4916(10) 0.4687(5) 0.160(6) Uani 1 1 d . . . . .
H03E H 0.691724 0.493902 0.497522 0.192 Uiso 1 1 calc R . . . .
C03C C 0.6311(3) 0.5220(6) 0.2733(6) 0.151(5) Uani 1 1 d . . . . .
H03F H 0.609518 0.507029 0.266156 0.181 Uiso 1 1 calc R . . . .
H03G H 0.645599 0.495004 0.261680 0.181 Uiso 1 1 calc R . . . .
C03D C 0.7244(4) 0.2486(16) 0.5812(6) 0.164(7) Uani 1 1 d . . . . .
C03E C 0.5537(4) -0.1550(5) 0.4198(4) 0.138(4) Uani 1 1 d . . . . .
H03H H 0.571090 -0.159337 0.402761 0.166 Uiso 1 1 calc R . . . .
C03F C 0.5209(4) 0.6282(6) 0.1339(5) 0.152(5) Uani 1 1 d . . . . .
H03I H 0.503086 0.602202 0.122358 0.182 Uiso 1 1 calc R . . . .
C03G C 0.6172(4) 0.6587(8) 0.4670(7) 0.146(5) Uani 1 1 d . . . . .
H03J H 0.623445 0.697746 0.474426 0.175 Uiso 1 1 calc R . . . .
C03H C 0.6290(3) 0.1835(9) 0.3131(5) 0.139(4) Uani 1 1 d . . . . .
H03K H 0.625626 0.209221 0.289852 0.167 Uiso 1 1 calc R . . . .
C03I C 0.6431(3) 0.5753(8) 0.5643(5) 0.134(4) Uani 1 1 d . . . . .
H03L H 0.652565 0.581580 0.592157 0.161 Uiso 1 1 calc R . . . .
C03J C 0.5601(3) -0.1009(5) 0.4464(4) 0.145(4) Uani 1 1 d . . . . .
H03M H 0.542951 -0.094551 0.463022 0.174 Uiso 1 1 calc R . . . .
H03N H 0.579853 -0.105646 0.465708 0.174 Uiso 1 1 calc R . . . .
C03K C 0.6339(3) 0.1015(10) 0.3786(6) 0.143(5) Uani 1 1 d . . . . .
C03L C 0.6647(3) 0.5428(7) 0.4020(6) 0.148(5) Uani 1 1 d . . . . .
H03O H 0.659924 0.576674 0.385213 0.178 Uiso 1 1 calc R . . . .
C03M C 0.5455(3) 0.0179(4) 0.2312(4) 0.137(4) Uani 1 1 d D U . . .
H03P H 0.561638 0.040201 0.219140 0.164 Uiso 1 1 calc R . . . .
H03Q H 0.524620 0.030419 0.217269 0.164 Uiso 1 1 calc R . . . .
C03N C 0.6406(4) 0.6221(8) 0.5389(6) 0.128(4) Uani 1 1 d . . . . .
C03O C 0.6459(3) 0.2755(11) 0.6199(5) 0.155(5) Uani 1 1 d . . . . .
H03R H 0.650570 0.261743 0.647747 0.186 Uiso 1 1 calc R . . . .
C03P C 0.6801(3) 0.5476(9) 0.4459(7) 0.170(6) Uani 1 1 d . . . . .
H03S H 0.687016 0.584055 0.458283 0.205 Uiso 1 1 calc R . . . .
C03Q C 0.7253(4) 0.1187(10) 0.4883(7) 0.153(5) Uani 1 1 d . . . . .
H03T H 0.725976 0.090584 0.466803 0.183 Uiso 1 1 calc R . . . .
C03R C 0.7161(4) 0.3061(11) 0.5739(7) 0.163(6) Uani 1 1 d . . . . .
H03U H 0.717410 0.334893 0.595284 0.195 Uiso 1 1 calc R . . . .
C03S C 0.6360(3) 0.4213(8) 0.3286(5) 0.155(6) Uani 1 1 d . . . . .
H03V H 0.628349 0.414195 0.300093 0.186 Uiso 1 1 calc R . . . .
C03T C 0.6324(4) 0.0820(9) 0.3367(7) 0.185(7) Uani 1 1 d . . . . .
H03W H 0.632903 0.041088 0.330880 0.222 Uiso 1 1 calc R . . . .
C03U C 0.6670(4) 0.6900(7) 0.5884(5) 0.159(5) Uani 1 1 d . . . . .
H03X H 0.684067 0.661401 0.596359 0.190 Uiso 1 1 calc R . . . .
H03Y H 0.651998 0.686745 0.608653 0.190 Uiso 1 1 calc R . . . .
C03V C 0.5265(3) 0.6192(6) 0.1834(4) 0.132(4) Uani 1 1 d . . . . .
H03Z H 0.546193 0.638439 0.195836 0.158 Uiso 1 1 calc R . . . .
H H 0.509059 0.636784 0.195886 0.158 Uiso 1 1 calc R . . . .
C03W C 0.6456(3) -0.0407(8) 0.4378(5) 0.169(5) Uani 1 1 d . . . . .
H03 H 0.628781 -0.038355 0.455323 0.202 Uiso 1 1 calc R . . . .
HA H 0.665954 -0.034303 0.455574 0.202 Uiso 1 1 calc R . . . .
C03X C 0.7351(5) 0.1436(13) 0.5603(10) 0.191(9) Uani 1 1 d . . . . .
H0AA H 0.742652 0.132549 0.588113 0.229 Uiso 1 1 calc R . . . .
C03Y C 0.6810(4) 0.7557(8) 0.5891(6) 0.190(6) Uani 1 1 d . . . . .
H1AA H 0.694965 0.758045 0.567231 0.228 Uiso 1 1 calc R . . . .
C03Z C 0.7347(4) 0.1027(12) 0.5309(11) 0.189(8) Uani 1 1 d . . . . .
H2AA H 0.740574 0.063389 0.538127 0.227 Uiso 1 1 calc R . . . .
C040 C 0.4565(4) 0.0723(6) 0.4139(4) 0.165(5) Uani 1 1 d . . . . .
H040 H 0.443019 0.037235 0.405832 0.198 Uiso 1 1 calc R . . . .
C041 C 0.5500(5) -0.0497(6) 0.2256(5) 0.232(9) Uani 1 1 d D U . . .
H041 H 0.535305 -0.074701 0.239166 0.278 Uiso 1 1 calc R . . . .
C042 C 0.7412(4) 0.2691(10) 0.6552(7) 0.217(8) Uani 1 1 d . . . . .
H04A H 0.721007 0.284306 0.661665 0.260 Uiso 1 1 calc R . . . .
H04B H 0.753007 0.302417 0.645568 0.260 Uiso 1 1 calc R . . . .
C044 C 0.5096(3) 0.6937(6) 0.1264(4) 0.163(5) Uani 1 1 d . . . . .
H04C H 0.490036 0.699410 0.137665 0.244 Uiso 1 1 calc GR . . . .
H04D H 0.506266 0.701984 0.096436 0.244 Uiso 1 1 calc GR . . . .
H04E H 0.525576 0.720428 0.140365 0.244 Uiso 1 1 calc GR . . . .
C045 C 0.5482(4) 0.6103(6) 0.1139(5) 0.182(6) Uani 1 1 d . . . . .
H04F H 0.565698 0.637143 0.122549 0.273 Uiso 1 1 calc GR . . . .
H04G H 0.542632 0.611912 0.083543 0.273 Uiso 1 1 calc GR . . . .
H04H H 0.554388 0.570129 0.122333 0.273 Uiso 1 1 calc GR . . . .
C047 C 0.5231(4) -0.1499(6) 0.3900(6) 0.217(8) Uani 1 1 d . . . . .
H04I H 0.505511 -0.151033 0.405929 0.325 Uiso 1 1 calc GR . . . .
H04J H 0.521369 -0.182748 0.370281 0.325 Uiso 1 1 calc GR . . . .
H04K H 0.522768 -0.112684 0.374766 0.325 Uiso 1 1 calc GR . . . .
C048 C 0.6340(5) 0.5854(8) 0.2568(6) 0.191(7) Uani 1 1 d . . . . .
H048 H 0.620791 0.611919 0.271594 0.229 Uiso 1 1 calc R . . . .
C04A C 0.6451(6) -0.1060(7) 0.4139(7) 0.218(7) Uani 1 1 d . . . . .
H04L H 0.625242 -0.112930 0.394557 0.261 Uiso 1 1 calc R . . . .
C04B C 0.5534(4) -0.2107(6) 0.4472(5) 0.177(5) Uani 1 1 d . . . . .
H04M H 0.572598 -0.212186 0.467316 0.265 Uiso 1 1 calc GR . . . .
H04N H 0.552072 -0.245725 0.429489 0.265 Uiso 1 1 calc GR . . . .
H04O H 0.535273 -0.209289 0.462124 0.265 Uiso 1 1 calc GR . . . .
C04C C 0.6195(4) 0.5818(7) 0.2116(6) 0.211(7) Uani 1 1 d . . . . .
H04P H 0.623641 0.542990 0.200525 0.316 Uiso 1 1 calc GR . . . .
H04Q H 0.628693 0.612222 0.195699 0.316 Uiso 1 1 calc GR . . . .
H04R H 0.596942 0.588042 0.209314 0.316 Uiso 1 1 calc GR . . . .
C04D C 0.6544(5) 0.7991(7) 0.5777(7) 0.238(9) Uani 1 1 d . . . . .
H04S H 0.646809 0.796267 0.547797 0.356 Uiso 1 1 calc GR . . . .
H04T H 0.661975 0.839089 0.584358 0.356 Uiso 1 1 calc GR . . . .
H04U H 0.637373 0.789937 0.593463 0.356 Uiso 1 1 calc GR . . . .
C04F C 0.5481(5) -0.0600(7) 0.1767(5) 0.260(10) Uani 1 1 d D U . . .
H04V H 0.531152 -0.036208 0.161855 0.389 Uiso 1 1 calc GR . . . .
H04W H 0.544048 -0.101705 0.170341 0.389 Uiso 1 1 calc GR . . . .
H04X H 0.567949 -0.048564 0.167813 0.389 Uiso 1 1 calc GR . . . .
C04G C 0.7602(5) 0.2418(10) 0.6953(6) 0.220(8) Uani 1 1 d . . . . .
H04Y H 0.748712 0.206303 0.703297 0.264 Uiso 1 1 calc R . . . .
C04I C 0.7020(5) 0.7635(7) 0.6330(6) 0.222(7) Uani 1 1 d . . . . .
H04Z H 0.689033 0.759407 0.655213 0.334 Uiso 1 1 calc GR . . . .
HB H 0.711645 0.802644 0.634616 0.334 Uiso 1 1 calc GR . . . .
HC H 0.718405 0.733436 0.636422 0.334 Uiso 1 1 calc GR . . . .
C04J C 0.6669(5) 0.6109(8) 0.2611(6) 0.261(10) Uani 1 1 d . . . . .
H04 H 0.676175 0.610765 0.290547 0.391 Uiso 1 1 calc GR . . . .
HD H 0.665989 0.651285 0.250572 0.391 Uiso 1 1 calc GR . . . .
HE H 0.679765 0.586903 0.245108 0.391 Uiso 1 1 calc GR . . . .
C04K C 0.5814(9) 0.2452(11) 0.7847(8) 0.315(15) Uani 1 1 d . . . . .
H6AA H 0.585486 0.282473 0.800884 0.378 Uiso 1 1 calc R . . . .
C04L C 0.7934(4) 0.2218(12) 0.6863(6) 0.287(12) Uani 1 1 d . . . . .
H3AA H 0.802811 0.195457 0.708505 0.430 Uiso 1 1 calc GR . . . .
HF H 0.806707 0.256414 0.685170 0.430 Uiso 1 1 calc GR . . . .
HG H 0.791231 0.201085 0.659555 0.430 Uiso 1 1 calc GR . . . .
C04M C 0.6501(5) -0.1533(8) 0.4531(7) 0.257(9) Uani 1 1 d . . . . .
H4AA H 0.667205 -0.139819 0.474176 0.386 Uiso 1 1 calc GR . . . .
HH H 0.655325 -0.192073 0.442807 0.386 Uiso 1 1 calc GR . . . .
HI H 0.630854 -0.156132 0.465547 0.386 Uiso 1 1 calc GR . . . .
C04O C 0.5871(5) -0.0595(9) 0.2441(6) 0.302(12) Uani 1 1 d D U . . .
H5AA H 0.598760 -0.068059 0.221133 0.453 Uiso 1 1 calc GR . . . .
HJ H 0.589147 -0.092453 0.263739 0.453 Uiso 1 1 calc GR . . . .
HK H 0.595394 -0.023687 0.258484 0.453 Uiso 1 1 calc GR . . . .
C04P C 0.6442(6) 0.0251(14) 0.5982(12) 0.37(2) Uani 1 1 d . . . . .
H7AA H 0.626645 0.049592 0.583984 0.445 Uiso 1 1 calc R . . . .
C4 C 0.6732(7) -0.1097(9) 0.3926(9) 0.297(13) Uani 1 1 d . . . . .
H4A H 0.668819 -0.090839 0.365257 0.445 Uiso 1 1 calc GR . . . .
H4B H 0.678627 -0.151028 0.389184 0.445 Uiso 1 1 calc GR . . . .
H4C H 0.690714 -0.089547 0.409449 0.445 Uiso 1 1 calc GR . . . .
C8 C 0.7616(7) 0.2880(15) 0.7315(8) 0.345(16) Uani 1 1 d . . . . .
H8A H 0.782655 0.305024 0.736827 0.518 Uiso 1 1 calc GR . . . .
H8B H 0.756853 0.268565 0.756737 0.518 Uiso 1 1 calc GR . . . .
H8C H 0.746357 0.319223 0.723410 0.518 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
S03 Fe01 Fe02 55.98(10) . . ?
S04 Fe01 Fe02 56.59(10) . . ?
S04 Fe01 S03 84.79(13) . . ?
C01T Fe01 Fe02 147.1(5) . . ?
C01T Fe01 S03 102.5(6) . . ?
C01T Fe01 S04 100.6(5) . . ?
C02O Fe01 Fe02 103.6(4) . . ?
C02O Fe01 S03 159.0(4) . . ?
C02O Fe01 S04 87.0(4) . . ?
C02O Fe01 C01T 98.0(7) . . ?
C02R Fe01 Fe02 101.9(4) . . ?
C02R Fe01 S03 85.7(4) . . ?
C02R Fe01 S04 158.1(4) . . ?
C02R Fe01 C01T 100.7(6) . . ?
C02R Fe01 C02O 95.0(6) . . ?
S03 Fe02 Fe01 56.65(11) . . ?
S03 Fe02 S04 85.04(13) . . ?
S04 Fe02 Fe01 56.34(10) . . ?
C01V Fe02 Fe01 101.3(4) . . ?
C01V Fe02 S03 157.8(5) . . ?
C01V Fe02 S04 84.1(5) . . ?
C01V Fe02 C032 94.2(6) . . ?
C025 Fe02 Fe01 155.0(5) . . ?
C025 Fe02 S03 105.4(4) . . ?
C025 Fe02 S04 108.8(5) . . ?
C025 Fe02 C01V 96.4(6) . . ?
C025 Fe02 C032 97.5(7) . . ?
C032 Fe02 Fe01 98.7(4) . . ?
C032 Fe02 S03 87.0(4) . . ?
C032 Fe02 S04 153.7(4) . . ?
Fe02 S03 Fe01 67.36(12) . . ?
C01S S03 Fe01 109.2(4) . . ?
C01S S03 Fe02 114.2(4) . . ?
Fe01 S04 Fe02 67.07(11) . . ?
C030 S04 Fe01 108.4(4) . . ?
C030 S04 Fe02 114.3(4) . . ?
C01I O008 C03M 113.7(9) . . ?
C026 O00A C03J 121.9(10) . . ?
C01O O00C C02X 112.8(10) . . ?
C01X O00D C03V 116.3(11) . . ?
C01H N00F C01D 113.9(10) . . ?
C02L O00I C03W 120.1(13) . . ?
C030 N00M C01S 114.8(11) . . ?
C030 N00M C036 120.7(10) . . ?
C036 N00M C01S 117.7(10) . . ?
C021 N00N C01F 117.2(11) . . ?
C01U N00Q C02H 118.1(12) . . ?
C023 N00R C01U 137.2(12) . . ?
C02V N00T C02H 114.7(12) . . ?
O00P N00U C03A 116.0(16) . . ?
O01B N00U O00P 127.3(18) . . ?
O01B N00U C03A 116.3(16) . . ?
C01R N00X C02B 115.5(13) . . ?
C03N O010 C03U 116.9(12) . . ?
C02Z N011 C029 120.2(15) . . ?
C02E N012 C02G 128.7(14) . . ?
C02D N013 C02Z 135.0(14) . . ?
C02K N015 C022 125.5(17) . . ?
C01W N016 C01Y 113.8(13) . . ?
C02C N018 C01W 114.8(13) . . ?
C02F N019 C02J 126.3(15) . . ?
C024 N01A C02C 132.9(15) . . ?
C02Y O01C C03C 114.3(13) . . ?
N00F C01D N01G 114.9(12) . . ?
C01L C01D N00F 127.0(12) . . ?
C01L C01D N01G 118.1(11) . . ?
N00N C01F C01J 121.3(11) . . ?
N01G C01F N00N 117.6(13) . . ?
N01G C01F C01J 120.8(13) . . ?
C01D N01G C036 121.3(11) . . ?
C01F N01G C01D 120.1(12) . . ?
C01F N01G C036 117.5(12) . . ?
N00F C01H C01P 125.6(11) . . ?
N00F C01H C023 116.5(12) . . ?
C01P C01H C023 117.9(13) . . ?
O008 C01I C01L 108.8(12) . . ?
C01P C01I O008 132.0(12) . . ?
C01P C01I C01L 119.2(11) . . ?
C01F C01J C020 118.0(11) . . ?
C026 C01J C01F 121.0(14) . . ?
C026 C01J C020 120.8(13) . . ?
C029 N01K C02I 125.1(15) . . ?
C01D C01L C01I 113.8(12) . . ?
C020 C01L C01D 122.6(12) . . ?
C020 C01L C01I 123.5(12) . . ?
C02Q N01N C02U 119.4(13) . . ?
O009 C01O O00C 128.9(14) . . ?
O009 C01O C021 123.9(14) . . ?
O00C C01O C021 107.1(13) . . ?
C01I C01P C01H 120.4(12) . . ?
C042 O01Q C03D 116.3(18) . . ?
N00X C01R C02A 126.0(16) . . ?
N00X C01R C02F 116.7(18) . . ?
C02A C01R C02F 117.2(19) . . ?
N00M C01S S03 117.0(7) . . ?
O00H C01T Fe01 177.6(19) . . ?
N00Q C01U N00R 118.1(13) . . ?
N00Q C01U C02N 124.5(12) . . ?
N00R C01U C02N 117.3(14) . . ?
O00G C01V Fe02 172.9(13) . . ?
N016 C01W N018 109.8(19) . . ?
N016 C01W C02W 129.2(17) . . ?
C02W C01W N018 121.0(15) . . ?
O00D C01X C01Z 116.6(15) . . ?
O00D C01X C038 126.4(16) . . ?
C038 C01X C01Z 117.0(15) . . ?
N016 C01Y C02D 112.1(17) . . ?
C03I C01Y N016 119.4(13) . . ?
C03I C01Y C02D 128.5(17) . . ?
C02H C01Z C01X 117.9(16) . . ?
C02M C01Z C01X 123.7(15) . . ?
C02M C01Z C02H 118.4(16) . . ?
C01L C020 C01J 120.0(10) . . ?
N00N C021 C01O 119.4(15) . . ?
N00N C021 C027 127.7(13) . . ?
C027 C021 C01O 112.6(15) . . ?
N015 C022 C02T 120.3(18) . . ?
N015 C022 C03A 130(2) . . ?
C03A C022 C02T 109(2) . . ?
O00B C023 N00R 121.3(14) . . ?
O00B C023 C01H 122.4(12) . . ?
N00R C023 C01H 116.3(14) . . ?
O00K C024 N01A 122.6(16) . . ?
O00K C024 C02V 119.9(17) . . ?
N01A C024 C02V 117.5(15) . . ?
O017 C025 Fe02 176.2(12) . . ?
O00A C026 C01J 121.9(15) . . ?
O00A C026 C027 122.0(13) . . ?
C01J C026 C027 116.0(13) . . ?
C021 C027 C026 116.1(12) . . ?
N011 C029 N01K 112.0(17) . . ?
N011 C029 C033 120.6(15) . . ?
N01K C029 C033 127.0(19) . . ?
C01R C02A C02Y 114.5(16) . . ?
C01R C02A C03L 124.7(18) . . ?
C03L C02A C02Y 120.7(18) . . ?
N00X C02B C02E 119.6(15) . . ?
N00X C02B C03S 123.4(13) . . ?
C03S C02B C02E 116.5(16) . . ?
N018 C02C N01A 110.4(18) . . ?
N018 C02C C031 124.3(14) . . ?
N01A C02C C031 125.4(17) . . ?
O00V C02D N013 123.2(15) . . ?
O00V C02D C01Y 119.1(16) . . ?
N013 C02D C01Y 117.7(17) . . ?
O00O C02E N012 120.5(16) . . ?
O00O C02E C02B 122.2(15) . . ?
N012 C02E C02B 117.1(15) . . ?
N019 C02F C01R 116.0(15) . . ?
C03B C02F N019 125.3(19) . . ?
C03B C02F C01R 119(2) . . ?
N012 C02G C02U 119.7(17) . . ?
N012 C02G C03H 124.4(15) . . ?
C02U C02G C03H 115.7(18) . . ?
N00Q C02H N00T 113.2(14) . . ?
N00Q C02H C01Z 122.4(16) . . ?
N00T C02H C01Z 124.4(14) . . ?
O00J C02I N01K 126.1(14) . . ?
O00J C02I C02Q 121.0(17) . . ?
N01K C02I C02Q 112.2(17) . . ?
O014 C02J N019 124(2) . . ?
O014 C02J C02K 125(2) . . ?
N019 C02J C02K 110.7(17) . . ?
N015 C02K C02J 122.2(18) . . ?
N015 C02K C03R 121.2(18) . . ?
C02J C02K C03R 116.5(19) . . ?
O00I C02L C02S 122.0(18) . . ?
O00I C02L C03K 115.2(19) . . ?
C02S C02L C03K 122.8(15) . . ?
C02N C02M C01Z 120.4(13) . . ?
C02M C02N C01U 116.2(12) . . ?
O00Y C02O Fe01 176.5(15) . . ?
N01N C02Q C02I 118.4(18) . . ?
N01N C02Q C02S 127.9(15) . . ?
C02S C02Q C02I 113.7(17) . . ?
O00W C02R Fe01 176.9(14) . . ?
C02Q C02S C02L 114.7(14) . . ?
C03D C02T C022 109(2) . . ?
C03D C02T C03X 130(3) . . ?
C03X C02T C022 121(2) . . ?
N01N C02U C02G 121.4(19) . . ?
N01N C02U C03K 118.5(16) . . ?
C02G C02U C03K 119.9(19) . . ?
N00T C02V C024 112.0(16) . . ?
N00T C02V C038 125.5(12) . . ?
C038 C02V C024 122.0(17) . . ?
C01W C02W C03N 112.5(18) . . ?
C03G C02W C01W 122.1(16) . . ?
C03G C02W C03N 125.4(17) . . ?
O01C C02Y C02A 110.6(18) . . ?
C03S C02Y O01C 132.1(18) . . ?
C03S C02Y C02A 117.3(14) . . ?
N011 C02Z N013 117.2(18) . . ?
N011 C02Z C039 124.9(16) . . ?
C039 C02Z N013 118(2) . . ?
N00M C030 S04 116.9(7) . . ?
C03G C031 C02C 117.2(14) . . ?
O01E C032 Fe02 174.4(13) . . ?
C03O C033 C029 117.0(16) . . ?
N00M C036 N01G 107.1(9) . . ?
C03T C037 C03H 122.3(15) . . ?
C01X C038 C02V 119.4(13) . . ?
C03O C039 C02Z 113.8(15) . . ?
C022 C03A N00U 118(2) . . ?
C03Q C03A N00U 115.4(18) . . ?
C03Q C03A C022 126(2) . . ?
C02F C03B C03P 127.2(19) . . ?
O01C C03C C048 104.0(13) . . ?
C02T C03D O01Q 108(3) . . ?
C03R C03D O01Q 122(2) . . ?
C03R C03D C02T 130(2) . . ?
C03J C03E C047 111.7(11) . . ?
C03J C03E C04B 110.9(12) . . ?
C047 C03E C04B 110.2(11) . . ?
C044 C03F C03V 105.9(11) . . ?
C045 C03F C03V 113.0(12) . . ?
C045 C03F C044 116.1(12) . . ?
C02W C03G C031 120.7(15) . . ?
C02G C03H C037 120.9(14) . . ?
C03N C03I C01Y 126.4(15) . . ?
O00A C03J C03E 108.4(11) . . ?
C02L C03K C02U 116.5(17) . . ?
C03T C03K C02L 123(2) . . ?
C03T C03K C02U 120.0(17) . . ?
C02A C03L C03P 117.1(15) . . ?
O008 C03M C041 106.0(10) . . ?
O010 C03N C02W 112.1(16) . . ?
C03I C03N O010 129.6(17) . . ?
C03I C03N C02W 118.3(15) . . ?
C033 C03O C039 123.3(15) . . ?
C03B C03P C03L 114.8(14) . . ?
C03Z C03Q C03A 119.6(19) . . ?
C03D C03R C02K 113.7(19) . . ?
C02Y C03S C02B 122.8(16) . . ?
C037 C03T C03K 120.6(18) . . ?
O010 C03U C03Y 108.9(12) . . ?
O00D C03V C03F 107.5(10) . . ?
O00I C03W C04A 105.7(13) . . ?
C03Z C03X C02T 125(3) . . ?
C04D C03Y C03U 109.3(14) . . ?
C04D C03Y C04I 117.5(16) . . ?
C04I C03Y C03U 106.4(14) . . ?
C03X C03Z C03Q 119(3) . . ?
Cl05 C040 Cl06 110.9(7) . . ?
Cl05 C040 Cl07 110.6(9) . . ?
Cl07 C040 Cl06 107.7(7) . . ?
C03M C041 C04F 105.8(11) . . ?
C03M C041 C04O 102.8(13) . . ?
C04F C041 C04O 104.4(14) . . ?
O01Q C042 C04G 110.7(19) . . ?
C04C C048 C03C 104.2(17) . . ?
C04C C048 C04J 111.0(14) . . ?
C04J C048 C03C 116.2(14) . . ?
C04M C04A C03W 103.3(16) . . ?
C4 C04A C03W 107.9(17) . . ?
C4 C04A C04M 107.1(19) . . ?
C042 C04G C04L 110.0(15) . . ?
C8 C04G C042 108(2) . . ?
C8 C04G C04L 113.2(19) . . ?
Cl00 C04K Cl4 94.3(16) . . ?
Cl01 C04K Cl00 118.2(18) . . ?
Cl01 C04K Cl4 99.9(15) . . ?
Cl3 C04P Cl02 107.5(18) . . ?
Cl3 C04P Cl03 110.9(18) . . ?
Cl02 C04P Cl03 102.4(18) . . ?
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
Fe01 Fe02 2.506(3) . ?
Fe01 S03 2.268(4) . ?
Fe01 S04 2.265(3) . ?
Fe01 C01T 1.85(2) . ?
Fe01 C02O 1.842(18) . ?
Fe01 C02R 1.791(18) . ?
Fe02 S03 2.250(4) . ?
Fe02 S04 2.271(4) . ?
Fe02 C01V 1.787(16) . ?
Fe02 C025 1.65(2) . ?
Fe02 C032 1.791(18) . ?
S03 C01S 1.837(11) . ?
S04 C030 1.832(11) . ?
Cl05 C040 1.715(13) . ?
Cl06 C040 1.801(13) . ?
Cl07 C040 1.745(14) . ?
O008 C01I 1.372(13) . ?
O008 C03M 1.406(11) . ?
O009 C01O 1.164(13) . ?
O00A C026 1.331(14) . ?
O00A C03J 1.432(12) . ?
O00B C023 1.264(14) . ?
O00C C01O 1.326(13) . ?
O00C C02X 1.457(12) . ?
O00D C01X 1.308(14) . ?
O00D C03V 1.430(12) . ?
Cl00 C04K 1.68(2) . ?
N00F C01D 1.382(12) . ?
N00F C01H 1.331(12) . ?
O00G C01V 1.151(13) . ?
O00H C01T 1.112(18) . ?
O00I C02L 1.369(14) . ?
O00I C03W 1.417(14) . ?
O00J C02I 1.238(16) . ?
O00K C024 1.265(13) . ?
N00M C01S 1.463(13) . ?
N00M C030 1.436(12) . ?
N00M C036 1.469(13) . ?
N00N C01F 1.386(13) . ?
N00N C021 1.235(13) . ?
O00O C02E 1.235(15) . ?
O00P N00U 1.231(13) . ?
N00Q C01U 1.302(14) . ?
N00Q C02H 1.335(13) . ?
N00R C01U 1.394(13) . ?
N00R C023 1.371(13) . ?
N00T C02H 1.356(14) . ?
N00T C02V 1.302(15) . ?
N00U O01B 1.200(13) . ?
N00U C03A 1.56(2) . ?
O00V C02D 1.226(16) . ?
O00W C02R 1.149(14) . ?
N00X C01R 1.319(16) . ?
N00X C02B 1.354(14) . ?
O00Y C02O 1.117(14) . ?
Cl3 C04P 1.70(2) . ?
O010 C03N 1.312(15) . ?
O010 C03U 1.440(14) . ?
N011 C029 1.327(16) . ?
N011 C02Z 1.284(16) . ?
N012 C02E 1.324(15) . ?
N012 C02G 1.359(16) . ?
N013 C02D 1.349(16) . ?
N013 C02Z 1.402(17) . ?
O014 C02J 1.209(16) . ?
N015 C022 1.32(2) . ?
N015 C02K 1.244(16) . ?
N016 C01W 1.356(15) . ?
N016 C01Y 1.431(15) . ?
O017 C025 1.261(18) . ?
N018 C01W 1.417(16) . ?
N018 C02C 1.347(15) . ?
N019 C02F 1.394(18) . ?
N019 C02J 1.395(18) . ?
N01A C024 1.295(16) . ?
N01A C02C 1.394(16) . ?
O01C C02Y 1.348(16) . ?
O01C C03C 1.464(15) . ?
C01D N01G 1.458(14) . ?
C01D C01L 1.370(13) . ?
O01E C032 1.169(14) . ?
C01F N01G 1.376(14) . ?
C01F C01J 1.396(14) . ?
N01G C036 1.616(15) . ?
C01H C01P 1.387(14) . ?
C01H C023 1.468(16) . ?
C01I C01L 1.510(14) . ?
C01I C01P 1.306(14) . ?
C01J C020 1.459(13) . ?
C01J C026 1.348(14) . ?
N01K C029 1.356(15) . ?
N01K C02I 1.377(16) . ?
C01L C020 1.355(13) . ?
Cl01 C04K 1.56(3) . ?
N01N C02Q 1.299(15) . ?
N01N C02U 1.396(16) . ?
C01O C021 1.586(17) . ?
O01Q C03D 1.43(2) . ?
O01Q C042 1.39(2) . ?
C01R C02A 1.398(18) . ?
C01R C02F 1.434(19) . ?
C01U C02N 1.473(15) . ?
C01W C02W 1.385(18) . ?
C01X C01Z 1.432(17) . ?
C01X C038 1.346(17) . ?
C01Y C02D 1.456(18) . ?
C01Y C03I 1.338(17) . ?
C01Z C02H 1.424(16) . ?
C01Z C02M 1.402(16) . ?
C021 C027 1.381(15) . ?
C022 C02T 1.55(2) . ?
C022 C03A 1.42(2) . ?
C024 C02V 1.495(19) . ?
C026 C027 1.477(16) . ?
Cl02 C04P 1.72(2) . ?
C029 C033 1.407(17) . ?
C02A C02Y 1.512(17) . ?
C02A C03L 1.406(17) . ?
C02B C02E 1.485(18) . ?
C02B C03S 1.376(18) . ?
C02C C031 1.438(17) . ?
C02F C03B 1.306(18) . ?
C02G C02U 1.405(17) . ?
C02G C03H 1.422(17) . ?
C02I C02Q 1.566(18) . ?
C02J C02K 1.39(2) . ?
C02K C03R 1.49(2) . ?
C02L C02S 1.386(17) . ?
C02L C03K 1.425(19) . ?
C02M C02N 1.349(14) . ?
Cl4 C04K 1.90(3) . ?
C02Q C02S 1.374(16) . ?
C02T C03D 1.38(2) . ?
C02T C03X 1.37(2) . ?
C02U C03K 1.459(18) . ?
C02V C038 1.433(17) . ?
C02W C03G 1.324(17) . ?
C02W C03N 1.480(19) . ?
C02Y C03S 1.280(17) . ?
C02Z C039 1.391(17) . ?
C031 C03G 1.361(17) . ?
C033 C03O 1.350(17) . ?
Cl03 C04P 1.74(4) . ?
C037 C03H 1.442(16) . ?
C037 C03T 1.274(17) . ?
C039 C03O 1.383(17) . ?
C03A C03Q 1.379(19) . ?
C03B C03P 1.441(19) . ?
C03C C048 1.518(18) . ?
C03D C03R 1.34(2) . ?
C03E C03J 1.474(15) . ?
C03E C047 1.497(16) . ?
C03E C04B 1.516(15) . ?
C03F C03V 1.572(15) . ?
C03F C044 1.544(15) . ?
C03F C045 1.454(17) . ?
C03I C03N 1.312(17) . ?
C03K C03T 1.397(19) . ?
C03L C03P 1.456(17) . ?
C03M C041 1.531(12) . ?
C03Q C03Z 1.40(2) . ?
C03U C03Y 1.577(18) . ?
C03W C04A 1.64(2) . ?
C03X C03Z 1.30(2) . ?
C03Y C04D 1.488(19) . ?
C03Y C04I 1.554(19) . ?
C041 C04F 1.564(19) . ?
C041 C04O 1.611(16) . ?
C042 C04G 1.53(2) . ?
C048 C04C 1.478(19) . ?
C048 C04J 1.50(2) . ?
C04A C04M 1.62(2) . ?
C04A C4 1.46(2) . ?
C04G C04L 1.54(2) . ?
C04G C8 1.54(3) . ?
