#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:08:28 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265947 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242495.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_7242495
loop_
_publ_author_name
'Li, Jie'
'Tan, Yi'
'Cao, Chen'
'Wang, Zhi-Kang'
'Niu, Zheng'
'Song, Ying-Lin'
'Lang, Jian-Ping'
_publ_section_title
;
 One-dimensional and two-dimensional coordination polymers from cluster
 modular construction
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3160
_journal_page_last               3166
_journal_paper_doi               10.1039/D1CE00206F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C86 H108 B6 Cu4 Fe2 N28 O12 S6 W2, 3(C4 H10 O), 2(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C106 H150 B8 Cu4 F8 Fe2 N32 O15 S6 W2'
_chemical_formula_weight         3276.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6045(5)
_cell_length_b                   27.3658(10)
_cell_length_c                   20.1424(7)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.20
_cell_volume                     6944.3(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      119.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            152383
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.197
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             3308
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.708
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         15941
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0736P)²+34.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12554
_reflns_number_total             15941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00206f2.cif
_cod_data_source_block           mo_b191127b_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7242495--7242496.cif.'
_cod_database_code               7242495
_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 B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-C51
 1.53 with sigma of 0.001
 C37-C38 = C37-C36A
 1.53 with sigma of 0.001
 N17-C52
 1.16 with sigma of 0.001
 O8-C55 = O8-C54
 1.44 with sigma of 0.005
 C53-C54
 1.52 with sigma of 0.005
 C4-C3
 1.53 with sigma of 0.005
 F2-B4 = F3B-B4 = F4-B4 = F1B-B4
 1.35 with sigma of 0.005
 C50-C49
 1.53 with sigma of 0.005
 N16-C49
 1.16 with sigma of 0.005
 N16-C50
 2.716 with sigma of 0.001
 N17-C51
 2.69 with sigma of 0.001
 C35A-C36A \\sim C35A-C34
 with sigma of 0.02
 C54-C53 \\sim C56-C55
 with sigma of 0.02
 C52-C51 \\sim C52-N17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H37C)=Sof(H37D)=Sof(H28C)=Sof(H28D)=Sof(H34C)=Sof(H34D)=Sof(H31C)=
 Sof(H31D)=Sof(H25C)=Sof(H25D)=Sof(H22C)=Sof(H22D)=Sof(C35B)=Sof(H35A)=
 Sof(H35B)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(C30B)=Sof(H30A)=Sof(H30B)=
 Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C36B)=
 Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(H37A)=Sof(H37B)=Sof(H28A)=Sof(H28B)=Sof(H34A)=Sof(H34B)=Sof(H31A)=
 Sof(H31B)=Sof(H25A)=Sof(H25B)=Sof(H22A)=Sof(H22B)=Sof(C36A)=Sof(H36A)=
 Sof(H36B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=FVAR(1)
 Fixed Sof: O8(0.5) C54(0.5) H54A(0.5) H54B(0.5) C53(0.5) H53A(0.5) H53B(0.5)
 H53C(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C37(H37C,H37D), C28(H28A,H28B), C28(H28C,H28D), C34(H34C,
 H34D), C34(H34A,H34B), C31(H31C,H31D), C31(H31A,H31B), C25(H25A,H25B),
 C25(H25C,H25D), C22(H22C,H22D), C22(H22A,H22B), C45(H45A,H45B), C44(H44A,H44B),
  C36A(H36A,H36B), C29A(H29A,H29B), C35B(H35A,H35B), C23B(H23A,H23B), C30B(H30A,
 H30B), C24A(H24A,H24B), C54(H54A,H54B), C23A(H23C,H23D), C24B(H24C,H24D),
 C29B(H29C,H29D), C30A(H30C,H30D), C35A(H35C,H35D), C36B(H36C,H36D), C55(H55A,
 H55B)
5.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C41(H41), C8(H8), C13(H13), C23(H23), C3(H3), C17(H17), C16(H16),
 C42(H42), C20(H20), C19(H19)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C15(H15A,H15B,
 H15C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C43(H43A,H43B,H43C), C46(H46A,H46B,
 H46C), C53(H53A,H53B,H53C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C56(H56A,
 H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
W1 W 0.08241(2) 0.38497(2) 0.68703(2) 0.02499(2) Uani 1 1 d . . . . .
Cu2 Cu 0.55851(3) 1.03356(2) 0.25131(2) 0.03502(8) Uani 1 1 d . . . . .
Cu1 Cu 0.22719(3) 0.45014(2) 0.66074(2) 0.03639(8) Uani 1 1 d . . . . .
Fe1 Fe 0.44620(3) 0.73774(2) 0.46806(2) 0.02601(8) Uani 1 1 d . . . . .
S3 S 0.43293(5) 1.07104(2) 0.19439(3) 0.03195(16) Uani 1 1 d . . . . .
S1 S 0.20394(5) 0.42257(2) 0.76170(3) 0.03228(16) Uani 1 1 d . . . . .
S2 S 0.13706(5) 0.40731(2) 0.58707(3) 0.03217(16) Uani 1 1 d . . . . .
O4 O 0.45737(14) 0.80011(6) 0.35180(8) 0.0323(5) Uani 1 1 d . . . . .
O5 O 0.57878(14) 0.82242(6) 0.44484(9) 0.0334(5) Uani 1 1 d . . . . .
O2 O 0.36912(15) 0.67784(7) 0.57524(8) 0.0372(5) Uani 1 1 d . . . . .
O6 O 0.38788(15) 0.84023(6) 0.44886(9) 0.0360(5) Uani 1 1 d . . . . .
O3 O 0.52748(15) 0.64503(6) 0.52189(9) 0.0363(5) Uani 1 1 d . . . . .
O1 O 0.35492(16) 0.63983(7) 0.46531(9) 0.0382(5) Uani 1 1 d . . . . .
N11 N 0.57327(16) 0.77555(7) 0.46897(9) 0.0283(5) Uani 1 1 d . . . . .
N9 N 0.43102(15) 0.75488(7) 0.37653(10) 0.0268(5) Uani 1 1 d . . . . .
N12 N 0.37399(17) 0.72349(8) 0.54787(10) 0.0306(5) Uani 1 1 d . . . . .
N13 N 0.37291(16) 0.79775(8) 0.48420(10) 0.0313(5) Uani 1 1 d . . . . .
N5 N 0.15859(16) 0.27303(7) 0.69658(10) 0.0269(5) Uani 1 1 d . . . . .
N10 N 0.55095(17) 0.69100(8) 0.49806(10) 0.0307(5) Uani 1 1 d . . . . .
N14 N 0.53542(19) 0.97408(8) 0.29936(11) 0.0356(6) Uani 1 1 d . . . . .
N2 N -0.01853(15) 0.33014(7) 0.62982(9) 0.0262(5) Uani 1 1 d . . . . .
N8 N 0.37363(16) 0.68219(8) 0.43062(10) 0.0305(5) Uani 1 1 d . . . . .
N6 N 0.19399(16) 0.31967(7) 0.68614(10) 0.0285(5) Uani 1 1 d . . . . .
O7 O -0.0101(2) 0.59578(10) 0.62942(12) 0.0698(8) Uani 1 1 d . . . . .
N1 N -0.02474(16) 0.28161(7) 0.64809(10) 0.0295(5) Uani 1 1 d . . . . .
N4 N 0.02400(16) 0.34027(7) 0.77554(9) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.00770(16) 0.29053(7) 0.76983(10) 0.0287(5) Uani 1 1 d . . . . .
N7 N 0.3133(2) 0.50193(8) 0.62596(11) 0.0409(6) Uani 1 1 d . . . . .
C38 C 0.38123(13) 0.72575(6) 0.33616(2) 0.0286(6) Uani 1 1 d D . . . .
C37 C 0.35555(5) 0.73562(2) 0.26265(2) 0.0361(7) Uani 1 1 d D . . . .
H37A H 0.421300 0.734816 0.237050 0.043 Uiso 0.443(2) 1 calc R U P A 1
H37B H 0.322477 0.768233 0.257048 0.043 Uiso 0.443(2) 1 calc R U P A 1
H37C H 0.291812 0.756661 0.258360 0.043 Uiso 0.557(2) 1 calc R U P A 2
H37D H 0.415528 0.753196 0.242899 0.043 Uiso 0.557(2) 1 calc R U P A 2
C32 C 0.6634(2) 0.75464(9) 0.48462(11) 0.0285(6) Uani 1 1 d . . . . .
C33 C 0.35300(19) 0.68037(10) 0.36718(12) 0.0310(6) Uani 1 1 d . . . . .
C27 C 0.64918(19) 0.70515(10) 0.50541(11) 0.0305(6) Uani 1 1 d . . . . .
C28 C 0.7383(2) 0.67435(10) 0.53212(13) 0.0382(7) Uani 1 1 d . . . . .
H28A H 0.732629 0.641054 0.513116 0.046 Uiso 0.443(2) 1 calc R U P A 1
H28B H 0.734043 0.671703 0.580984 0.046 Uiso 0.443(2) 1 calc R U P A 1
H28C H 0.756007 0.649067 0.499102 0.046 Uiso 0.557(2) 1 calc R U P A 2
H28D H 0.716457 0.657629 0.573080 0.046 Uiso 0.557(2) 1 calc R U P A 2
C40 C 0.5989(2) 0.91093(9) 0.37210(13) 0.0359(7) Uani 1 1 d . . . . .
H40 H 0.656375 0.897664 0.397910 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6131(2) 0.95359(10) 0.33643(14) 0.0386(7) Uani 1 1 d . . . . .
H41 H 0.680763 0.968889 0.338416 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3143(2) 0.80139(10) 0.53620(12) 0.0339(7) Uani 1 1 d . . . . .
C9 C -0.0807(2) 0.33486(10) 0.57430(12) 0.0307(6) Uani 1 1 d . . . . .
C10 C -0.0969(2) 0.38085(10) 0.53523(13) 0.0351(7) Uani 1 1 d . . . . .
H10A H -0.094470 0.408954 0.565401 0.053 Uiso 1 1 calc R U . . .
H10B H -0.166058 0.379757 0.511707 0.053 Uiso 1 1 calc R U . . .
H10C H -0.040633 0.383995 0.502987 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3096(2) 0.63779(10) 0.32904(12) 0.0373(7) Uani 1 1 d D . . . .
H34C H 0.253273 0.621827 0.354502 0.045 Uiso 0.557(2) 1 calc R U P A 2
H34D H 0.366659 0.613616 0.322352 0.045 Uiso 0.557(2) 1 calc R U P A 2
H34A H 0.234201 0.632950 0.339847 0.045 Uiso 0.443(2) 1 calc R U P A 1
H34B H 0.349139 0.607949 0.342412 0.045 Uiso 0.443(2) 1 calc R U P A 1
C39 C 0.5012(2) 0.88747(9) 0.37031(13) 0.0340(7) Uani 1 1 d . . . . .
C8 C -0.1254(2) 0.28969(10) 0.55812(12) 0.0332(7) Uani 1 1 d . . . . .
H8 H -0.171882 0.282782 0.521297 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2388(2) 0.24114(9) 0.69329(12) 0.0314(6) Uani 1 1 d . . . . .
C13 C -0.0540(2) 0.31143(11) 0.86576(12) 0.0384(7) Uani 1 1 d . . . . .
H13 H -0.085440 0.310022 0.907976 0.046 Uiso 1 1 calc R U . . .
C7 C -0.0892(2) 0.25684(10) 0.60573(12) 0.0334(7) Uani 1 1 d . . . . .
C14 C -0.0141(2) 0.35276(10) 0.83543(11) 0.0315(6) Uani 1 1 d . . . . .
C31 C 0.7699(2) 0.77866(11) 0.48417(13) 0.0366(7) Uani 1 1 d . . . . .
H31C H 0.777957 0.801427 0.522197 0.044 Uiso 0.557(2) 1 calc R U P A 2
H31D H 0.777223 0.797560 0.442649 0.044 Uiso 0.557(2) 1 calc R U P A 2
H31A H 0.764625 0.811736 0.503711 0.044 Uiso 0.443(2) 1 calc R U P A 1
H31B H 0.791787 0.782382 0.437659 0.044 Uiso 0.443(2) 1 calc R U P A 1
C12 C -0.0396(2) 0.27314(10) 0.82347(13) 0.0353(7) Uani 1 1 d . . . . .
C21 C 0.3103(2) 0.75571(10) 0.57152(11) 0.0313(6) Uani 1 1 d . . . . .
C1 C 0.2245(2) 0.18713(10) 0.70226(14) 0.0416(8) Uani 1 1 d . . . . .
H1A H 0.201400 0.180543 0.747402 0.062 Uiso 1 1 calc R U . . .
H1B H 0.291937 0.170424 0.695173 0.062 Uiso 1 1 calc R U . . .
H1C H 0.170654 0.175156 0.670058 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4199(3) 0.90964(11) 0.33224(16) 0.0469(8) Uani 1 1 d . . . . .
H23 H 0.351025 0.895514 0.330177 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3295(2) 0.26512(6) 0.68070(12) 0.0355(7) Uani 1 1 d D . . . .
H3 H 0.398031 0.251366 0.676018 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2560(2) 0.84599(11) 0.55751(13) 0.0402(7) Uani 1 1 d . . . . .
H25A H 0.304956 0.866176 0.585428 0.048 Uiso 0.443(2) 1 calc R U P A 1
H25B H 0.236350 0.865345 0.517460 0.048 Uiso 0.443(2) 1 calc R U P A 1
H25C H 0.200211 0.854686 0.523887 0.048 Uiso 0.557(2) 1 calc R U P A 2
H25D H 0.305593 0.873902 0.562517 0.048 Uiso 0.557(2) 1 calc R U P A 2
C11 C -0.0713(2) 0.22087(11) 0.82943(14) 0.0457(8) Uani 1 1 d . . . . .
H11A H -0.007697 0.200291 0.831510 0.069 Uiso 1 1 calc R U . . .
H11B H -0.115936 0.211578 0.790731 0.069 Uiso 1 1 calc R U . . .
H11C H -0.111270 0.216376 0.869951 0.069 Uiso 1 1 calc R U . . .
C15 C -0.0164(3) 0.40303(11) 0.86409(13) 0.0413(8) Uani 1 1 d . . . . .
H15A H -0.069800 0.422656 0.839754 0.062 Uiso 1 1 calc R U . . .
H15B H 0.053498 0.418265 0.860334 0.062 Uiso 1 1 calc R U . . .
H15C H -0.034524 0.401191 0.910982 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3747(3) 0.58443(10) 0.63421(14) 0.0453(8) Uani 1 1 d . . . . .
H17 H 0.392552 0.611428 0.662032 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3856(2) 0.58794(10) 0.56592(14) 0.0406(8) Uani 1 1 d . . . . .
C4 C 0.29940(19) 0.31803(6) 0.67562(12) 0.0331(7) Uani 1 1 d D . . . .
C16 C 0.3376(3) 0.54117(10) 0.66177(14) 0.0425(8) Uani 1 1 d . . . . .
H16 H 0.329276 0.539789 0.708452 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2353(2) 0.74742(12) 0.62671(13) 0.0427(8) Uani 1 1 d . . . . .
H22C H 0.201741 0.714937 0.620870 0.051 Uiso 0.557(2) 1 calc R U P A 2
H22D H 0.276098 0.747152 0.669530 0.051 Uiso 0.557(2) 1 calc R U P A 2
H22A H 0.271650 0.729976 0.664009 0.051 Uiso 0.443(2) 1 calc R U P A 1
H22B H 0.173910 0.727606 0.610843 0.051 Uiso 0.443(2) 1 calc R U P A 1
C42 C 0.4399(3) 0.95243(11) 0.29735(16) 0.0480(9) Uani 1 1 d . . . . .
H42 H 0.384026 0.966756 0.271268 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3280(3) 0.50463(11) 0.55958(15) 0.0519(9) Uani 1 1 d . . . . .
H20 H 0.313426 0.476488 0.533224 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3720(2) 0.35723(11) 0.66117(15) 0.0405(8) Uani 1 1 d . . . . .
H5A H 0.342947 0.376699 0.624025 0.061 Uiso 1 1 calc R U . . .
H5B H 0.440618 0.343474 0.649242 0.061 Uiso 1 1 calc R U . . .
H5C H 0.381671 0.378099 0.700431 0.061 Uiso 1 1 calc R U . . .
B3 B 0.4813(2) 0.83636(11) 0.40593(14) 0.0327(7) Uani 1 1 d . . . . .
C19 C 0.3630(3) 0.54605(11) 0.52877(14) 0.0509(9) Uani 1 1 d . . . . .
H19 H 0.371747 0.546181 0.482102 0.061 Uiso 1 1 calc R U . . .
C6 C -0.1140(3) 0.20384(11) 0.61188(17) 0.0491(9) Uani 1 1 d . . . . .
H6A H -0.049570 0.184655 0.605292 0.074 Uiso 1 1 calc R U . . .
H6B H -0.168260 0.194743 0.578189 0.074 Uiso 1 1 calc R U . . .
H6C H -0.140606 0.197258 0.656203 0.074 Uiso 1 1 calc R U . . .
C45 C 0.0704(3) 0.62311(14) 0.66500(19) 0.0645(12) Uani 1 1 d . . . . .
H45A H 0.131014 0.629547 0.636173 0.077 Uiso 1 1 calc R U . . .
H45B H 0.096531 0.604594 0.704438 0.077 Uiso 1 1 calc R U . . .
C44 C 0.0292(5) 0.54985(14) 0.6099(2) 0.0859(16) Uani 1 1 d . . . . .
H44A H 0.054932 0.530773 0.648961 0.103 Uiso 1 1 calc R U . . .
H44B H 0.088013 0.553686 0.578876 0.103 Uiso 1 1 calc R U . . .
B2 B 0.4119(3) 0.63944(11) 0.53043(14) 0.0352(8) Uani 1 1 d . . . . .
C43 C -0.0692(5) 0.52424(15) 0.5747(2) 0.108(2) Uani 1 1 d . . . . .
H43A H -0.088395 0.541756 0.533586 0.163 Uiso 1 1 calc R U . . .
H43B H -0.129341 0.524680 0.604324 0.163 Uiso 1 1 calc R U . . .
H43C H -0.051084 0.490346 0.564140 0.163 Uiso 1 1 calc R U . . .
C46 C 0.0215(4) 0.66976(16) 0.6856(2) 0.0795(14) Uani 1 1 d . . . . .
H46A H 0.006746 0.690122 0.646390 0.119 Uiso 1 1 calc R U . . .
H46B H 0.070311 0.687031 0.716299 0.119 Uiso 1 1 calc R U . . .
H46C H -0.045023 0.662952 0.707834 0.119 Uiso 1 1 calc R U . . .
C36A C 0.27882(6) 0.69581(2) 0.23786(7) 0.0478(19) Uani 0.443(2) 1 d D . P A 1
H36A H 0.208640 0.701185 0.257353 0.057 Uiso 0.443(2) 1 calc R U P A 1
H36B H 0.269707 0.698285 0.188980 0.057 Uiso 0.443(2) 1 calc R U P A 1
B1 B 0.0405(2) 0.26290(10) 0.70775(13) 0.0280(7) Uani 1 1 d . . . . .
H1 H 0.028626 0.227050 0.713594 0.034 Uiso 1 1 calc R U . . .
F1B F 0.3967(3) 0.61303(10) 0.90000(13) 0.1503(15) Uiso 1 1 d D . . . .
F4 F 0.52615(18) 0.56044(12) 0.88101(18) 0.1589(15) Uiso 1 1 d D . . . .
C29A C 0.8498(5) 0.6981(3) 0.5136(4) 0.054(2) Uani 0.443(2) 1 d . . P A 1
H29A H 0.906763 0.682156 0.540791 0.065 Uiso 0.443(2) 1 calc R U P A 1
H29B H 0.863072 0.690955 0.466427 0.065 Uiso 0.443(2) 1 calc R U P A 1
C35B C 0.2630(4) 0.65485(19) 0.2605(2) 0.0358(12) Uani 0.557(2) 1 d . . P A 2
H35A H 0.248464 0.625838 0.232322 0.043 Uiso 0.557(2) 1 calc R U P A 2
H35B H 0.194709 0.671765 0.267137 0.043 Uiso 0.557(2) 1 calc R U P A 2
C23B C 0.1535(4) 0.78406(19) 0.6294(2) 0.0377(13) Uani 0.557(2) 1 d . . P A 2
H23A H 0.115021 0.780882 0.671222 0.045 Uiso 0.557(2) 1 calc R U P A 2
H23B H 0.102009 0.779711 0.591704 0.045 Uiso 0.557(2) 1 calc R U P A 2
C30B C 0.8539(4) 0.73963(19) 0.4890(2) 0.0352(12) Uani 0.557(2) 1 d . . P A 2
H30A H 0.924576 0.755051 0.495105 0.042 Uiso 0.557(2) 1 calc R U P A 2
H30B H 0.853493 0.720582 0.447228 0.042 Uiso 0.557(2) 1 calc R U P A 2
F2 F 0.4572(4) 0.60066(16) 0.79422(11) 0.218(2) Uiso 1 1 d D . . . .
C24A C 0.1607(6) 0.8370(3) 0.5942(3) 0.0463(19) Uani 0.443(2) 1 d . . P A 1
H24A H 0.104725 0.822132 0.565217 0.056 Uiso 0.443(2) 1 calc R U P A 1
H24B H 0.133235 0.867830 0.612899 0.056 Uiso 0.443(2) 1 calc R U P A 1
B4 B 0.43858(15) 0.58265(7) 0.85509(9) 0.226(6) Uiso 1 1 d D . . . .
O8 O 1.08779(13) 0.49221(19) 1.0114(3) 0.140(3) Uiso 0.5 1 d D . P B -1
C54 C 0.98069(13) 0.49334(15) 0.9846(2) 0.074(2) Uiso 0.5 1 d D . P B -1
H54A H 0.959401 0.458647 0.988288 0.089 Uiso 0.5 1 calc R U P B -1
H54B H 0.992151 0.498337 0.936682 0.089 Uiso 0.5 1 calc R U P B -1
C53 C 0.87565(19) 0.51958(16) 0.9936(6) 0.220(9) Uiso 0.5 1 d D . P B -1
H53A H 0.852994 0.515141 1.039285 0.331 Uiso 0.5 1 calc R U P B -1
H53B H 0.821790 0.505988 0.962666 0.331 Uiso 0.5 1 calc R U P B -1
H53C H 0.884533 0.554508 0.984563 0.331 Uiso 0.5 1 calc R U P B -1
C51 C 0.68934(6) 0.58070(2) 0.69900(4) 0.123(2) Uiso 1 1 d D . . . .
H51A H 0.744815 0.590824 0.668878 0.185 Uiso 1 1 calc R U . . .
H51B H 0.720713 0.575441 0.743560 0.185 Uiso 1 1 calc R U . . .
H51C H 0.635064 0.606266 0.700783 0.185 Uiso 1 1 calc R U . . .
N17 N 0.59473(5) 0.49983(2) 0.64976(4) 0.151(2) Uiso 1 1 d D . . . .
C52 C 0.63848(6) 0.53317(2) 0.67366(4) 0.324(8) Uiso 1 1 d D . . . .
C23A C 0.1961(5) 0.8013(2) 0.6506(3) 0.0417(17) Uani 0.443(2) 1 d . . P A 1
H23C H 0.136089 0.796848 0.680540 0.050 Uiso 0.443(2) 1 calc R U P A 1
H23D H 0.254828 0.816671 0.676836 0.050 Uiso 0.443(2) 1 calc R U P A 1
C24B C 0.2048(4) 0.83422(18) 0.6257(2) 0.0396(13) Uani 0.557(2) 1 d . . P A 2
H24C H 0.260377 0.836713 0.661363 0.047 Uiso 0.557(2) 1 calc R U P A 2
H24D H 0.150349 0.859293 0.634425 0.047 Uiso 0.557(2) 1 calc R U P A 2
C29B C 0.8341(4) 0.7054(2) 0.5473(2) 0.0398(13) Uani 0.557(2) 1 d . . P A 2
H29C H 0.896942 0.684280 0.555416 0.048 Uiso 0.557(2) 1 calc R U P A 2
H29D H 0.822848 0.724860 0.587895 0.048 Uiso 0.557(2) 1 calc R U P A 2
C30A C 0.8559(5) 0.7491(3) 0.5236(4) 0.049(2) Uani 0.443(2) 1 d . . P A 1
H30C H 0.926805 0.760587 0.510563 0.058 Uiso 0.443(2) 1 calc R U P A 1
H30D H 0.849297 0.756039 0.571548 0.058 Uiso 0.443(2) 1 calc R U P A 1
C35A C 0.3177(5) 0.64521(19) 0.2559(2) 0.0445(18) Uani 0.443(2) 1 d D . P A 1
H35C H 0.274227 0.620459 0.231634 0.053 Uiso 0.443(2) 1 calc R U P A 1
H35D H 0.392356 0.641347 0.242970 0.053 Uiso 0.443(2) 1 calc R U P A 1
C36B C 0.3357(4) 0.68831(19) 0.2255(2) 0.0370(13) Uani 0.557(2) 1 d . . P A 2
H36C H 0.304727 0.695795 0.180899 0.044 Uiso 0.557(2) 1 calc R U P A 2
H36D H 0.404330 0.671533 0.219482 0.044 Uiso 0.557(2) 1 calc R U P A 2
F3B F 0.3729(3) 0.54697(10) 0.8334(3) 0.277(3) Uiso 1 1 d D . . . .
C55 C 1.19506(18) 0.4742(2) 1.0106(4) 0.144(5) Uiso 0.5 1 d D . P B -1
H55A H 1.191200 0.439060 1.022069 0.172 Uiso 0.5 1 calc R U P B -1
H55B H 1.233604 0.490312 1.048139 0.172 Uiso 0.5 1 calc R U P B -1
N16 N 0.30191(4) 0.51453(5) 0.20463(13) 0.1220(15) Uani 1 1 d D U . . .
C50 C 0.50411(4) 0.54563(5) 0.22820(13) 0.0937(15) Uiso 1 1 d D . . . .
H50A H 0.552504 0.525822 0.202195 0.141 Uiso 1 1 calc R U . . .
H50B H 0.526323 0.544352 0.275237 0.141 Uiso 1 1 calc R U . . .
H50C H 0.505839 0.579558 0.212702 0.141 Uiso 1 1 calc R U . . .
C49 C 0.38981(13) 0.52534(17) 0.2195(4) 0.355(9) Uiso 1 1 d D . . . .
C56 C 1.2684(10) 0.4776(12) 0.9508(5) 0.372(19) Uiso 0.5 1 d D . P B -1
H56A H 1.330500 0.456662 0.958694 0.558 Uiso 0.5 1 calc R U P B -1
H56B H 1.291529 0.511553 0.945406 0.558 Uiso 0.5 1 calc R U P B -1
H56C H 1.229605 0.466920 0.910496 0.558 Uiso 0.5 1 calc R U P B -1
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
Cu2 W1 Cu1 66.988(11) 4_576 . ?
S3 W1 Cu2 52.900(18) 4_576 4_576 ?
S3 W1 Cu1 103.889(19) 4_576 . ?
S3 W1 S1 104.75(2) 4_576 . ?
S3 W1 N2 85.96(5) 4_576 . ?
S3 W1 N6 160.45(6) 4_576 . ?
S3 W1 N4 86.81(5) 4_576 . ?
S1 W1 Cu2 52.363(18) . 4_576 ?
S1 W1 Cu1 52.168(17) . . ?
S2 W1 Cu2 104.956(19) . 4_576 ?
S2 W1 Cu1 52.735(18) . . ?
S2 W1 S3 101.30(2) . 4_576 ?
S2 W1 S1 104.12(2) . . ?
S2 W1 N2 84.65(5) . . ?
S2 W1 N6 89.98(5) . . ?
S2 W1 N4 163.48(5) . . ?
N2 W1 Cu2 138.69(5) . 4_576 ?
N2 W1 Cu1 137.24(5) . . ?
N2 W1 S1 164.22(5) . . ?
N2 W1 N6 79.20(7) . . ?
N2 W1 N4 81.57(7) . . ?
N6 W1 Cu2 139.36(5) . 4_576 ?
N6 W1 Cu1 95.65(5) . . ?
N6 W1 S1 87.60(5) . . ?
N6 W1 N4 78.54(7) . . ?
N4 W1 Cu2 91.44(5) . 4_576 ?
N4 W1 Cu1 139.52(5) . . ?
N4 W1 S1 87.41(5) . . ?
W1 Cu2 Cu1 56.790(10) 4_675 4_675 ?
S3 Cu2 W1 55.155(19) . 4_675 ?
S3 Cu2 Cu1 97.59(2) . 4_675 ?
S3 Cu2 S1 112.51(3) . 4_675 ?
S1 Cu2 W1 57.945(18) 4_675 4_675 ?
S1 Cu2 Cu1 49.072(19) 4_675 4_675 ?
N14 Cu2 W1 177.84(7) . 4_675 ?
N14 Cu2 Cu1 125.25(7) . 4_675 ?
N14 Cu2 S3 122.98(8) . . ?
N14 Cu2 S1 123.69(7) . 4_675 ?
W1 Cu1 Cu2 56.221(10) . 4_576 ?
S1 Cu1 W1 57.638(19) . . ?
S1 Cu1 Cu2 49.02(2) . 4_576 ?
S2 Cu1 W1 54.562(18) . . ?
S2 Cu1 Cu2 97.76(2) . 4_576 ?
S2 Cu1 S1 111.30(3) . . ?
N7 Cu1 W1 167.77(7) . . ?
N7 Cu1 Cu2 123.44(7) . 4_576 ?
N7 Cu1 S1 132.91(7) . . ?
N7 Cu1 S2 115.74(7) . . ?
N11 Fe1 N12 121.64(9) . . ?
N11 Fe1 N13 86.71(9) . . ?
N11 Fe1 N10 77.85(9) . . ?
N11 Fe1 N8 145.56(9) . . ?
N9 Fe1 N11 86.24(8) . . ?
N9 Fe1 N12 145.82(9) . . ?
N9 Fe1 N13 85.35(9) . . ?
N9 Fe1 N10 120.99(9) . . ?
N9 Fe1 N8 77.43(9) . . ?
N12 Fe1 N13 77.74(9) . . ?
N12 Fe1 N10 86.59(9) . . ?
N12 Fe1 N8 86.29(9) . . ?
N13 Fe1 N10 147.86(9) . . ?
N8 Fe1 N13 121.31(9) . . ?
N8 Fe1 N10 84.87(9) . . ?
Cu2 S3 W1 71.95(2) . 4_675 ?
Cu2 S1 W1 69.69(2) 4_576 . ?
Cu2 S1 Cu1 81.91(2) 4_576 . ?
Cu1 S1 W1 70.19(2) . . ?
Cu1 S2 W1 72.70(2) . . ?
N9 O4 B3 112.15(18) . . ?
N11 O5 B3 112.08(19) . . ?
N12 O2 B2 112.13(18) . . ?
N13 O6 B3 111.34(19) . . ?
N10 O3 B2 110.90(19) . . ?
N8 O1 B2 111.76(19) . . ?
O5 N11 Fe1 123.72(15) . . ?
C32 N11 Fe1 119.34(17) . . ?
C32 N11 O5 116.3(2) . . ?
O4 N9 Fe1 123.53(14) . . ?
C38 N9 Fe1 119.37(14) . . ?
C38 N9 O4 116.48(17) . . ?
O2 N12 Fe1 123.63(15) . . ?
C21 N12 Fe1 119.20(17) . . ?
C21 N12 O2 116.0(2) . . ?
O6 N13 Fe1 124.06(15) . . ?
C26 N13 Fe1 119.32(18) . . ?
C26 N13 O6 116.1(2) . . ?
N6 N5 B1 120.78(19) . . ?
C2 N5 N6 110.4(2) . . ?
C2 N5 B1 128.7(2) . . ?
O3 N10 Fe1 124.23(16) . . ?
C27 N10 Fe1 118.65(18) . . ?
C27 N10 O3 116.4(2) . . ?
C41 N14 Cu2 121.16(19) . . ?
C41 N14 C42 118.2(2) . . ?
C42 N14 Cu2 120.6(2) . . ?
N1 N2 W1 122.58(14) . . ?
C9 N2 W1 131.38(17) . . ?
C9 N2 N1 106.03(19) . . ?
O1 N8 Fe1 123.71(15) . . ?
C33 N8 Fe1 119.78(18) . . ?
C33 N8 O1 115.8(2) . . ?
N5 N6 W1 121.75(15) . . ?
C4 N6 W1 129.63(14) . . ?
C4 N6 N5 108.62(18) . . ?
C44 O7 C45 110.8(3) . . ?
N2 N1 B1 119.98(19) . . ?
C7 N1 N2 110.7(2) . . ?
C7 N1 B1 129.2(2) . . ?
N3 N4 W1 120.64(14) . . ?
C14 N4 W1 133.30(17) . . ?
C14 N4 N3 105.47(19) . . ?
N4 N3 B1 120.80(19) . . ?
C12 N3 N4 110.6(2) . . ?
C12 N3 B1 128.6(2) . . ?
C16 N7 Cu1 121.4(2) . . ?
C16 N7 C20 117.2(2) . . ?
C20 N7 Cu1 119.5(2) . . ?
N9 C38 C37 125.87(15) . . ?
N9 C38 C33 112.46(14) . . ?
C33 C38 C37 121.65(14) . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C38 C37 H37C 109.5 . . ?
C38 C37 H37D 109.5 . . ?
C38 C37 C36A 107.61(9) . . ?
H37A C37 H37B 108.5 . . ?
H37C C37 H37D 108.1 . . ?
C36A C37 H37A 110.2 . . ?
C36A C37 H37B 110.2 . . ?
C36B C37 C38 110.75(18) . . ?
C36B C37 H37C 109.5 . . ?
C36B C37 H37D 109.5 . . ?
N11 C32 C27 111.8(2) . . ?
N11 C32 C31 125.6(2) . . ?
C27 C32 C31 122.6(2) . . ?
N8 C33 C38 110.5(2) . . ?
N8 C33 C34 126.6(2) . . ?
C38 C33 C34 122.8(2) . . ?
N10 C27 C32 112.1(2) . . ?
N10 C27 C28 125.2(2) . . ?
C32 C27 C28 122.8(2) . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 H28C 109.6 . . ?
C27 C28 H28D 109.6 . . ?
C27 C28 C29A 110.1(3) . . ?
C27 C28 C29B 110.2(3) . . ?
H28A C28 H28B 108.2 . . ?
H28C C28 H28D 108.1 . . ?
C29A C28 H28A 109.6 . . ?
C29A C28 H28B 109.6 . . ?
C29B C28 H28C 109.6 . . ?
C29B C28 H28D 109.6 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.3(3) . . ?
C39 C40 H40 119.8 . . ?
N14 C41 C40 122.7(3) . . ?
N14 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
N13 C26 C21 111.1(2) . . ?
N13 C26 C25 126.1(2) . . ?
C21 C26 C25 122.8(2) . . ?
N2 C9 C10 125.6(2) . . ?
N2 C9 C8 109.2(2) . . ?
C8 C9 C10 125.2(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C33 C34 H34C 109.6 . . ?
C33 C34 H34D 109.6 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C33 C34 C35B 110.2(3) . . ?
C33 C34 C35A 111.5(3) . . ?
H34C C34 H34D 108.1 . . ?
H34A C34 H34B 108.0 . . ?
C35B C34 H34C 109.6 . . ?
C35B C34 H34D 109.6 . . ?
C35A C34 H34A 109.3 . . ?
C35A C34 H34B 109.3 . . ?
C40 C39 C23 116.6(2) . . ?
C40 C39 B3 123.0(2) . . ?
C23 C39 B3 120.3(2) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 C9 107.0(2) . . ?
C7 C8 H8 126.5 . . ?
N5 C2 C1 122.8(2) . . ?
N5 C2 C3 109.7(2) . . ?
C3 C2 C1 127.5(2) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C12 C13 C14 107.1(2) . . ?
N1 C7 C8 107.0(2) . . ?
N1 C7 C6 124.2(2) . . ?
C8 C7 C6 128.8(2) . . ?
N4 C14 C13 109.3(2) . . ?
N4 C14 C15 126.0(2) . . ?
C13 C14 C15 124.7(2) . . ?
C32 C31 H31C 110.0 . . ?
C32 C31 H31D 110.0 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C32 C31 C30B 108.5(3) . . ?
C32 C31 C30A 112.4(3) . . ?
H31C C31 H31D 108.4 . . ?
H31A C31 H31B 107.9 . . ?
C30B C31 H31C 110.0 . . ?
C30B C31 H31D 110.0 . . ?
C30A C31 H31A 109.1 . . ?
C30A C31 H31B 109.1 . . ?
N3 C12 C13 107.6(2) . . ?
N3 C12 C11 122.3(2) . . ?
C13 C12 C11 130.1(2) . . ?
N12 C21 C26 112.2(2) . . ?
N12 C21 C22 125.7(2) . . ?
C26 C21 C22 122.0(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C39 C23 H23 120.0 . . ?
C42 C23 C39 120.0(3) . . ?
C42 C23 H23 120.0 . . ?
C2 C3 H3 127.2 . . ?
C2 C3 C4 105.6(2) . . ?
C4 C3 H3 127.2 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C26 C25 H25C 110.2 . . ?
C26 C25 H25D 110.2 . . ?
C26 C25 C24B 107.6(3) . . ?
H25A C25 H25B 107.5 . . ?
H25C C25 H25D 108.5 . . ?
C24A C25 C26 115.5(4) . . ?
C24A C25 H25A 108.4 . . ?
C24A C25 H25B 108.4 . . ?
C24B C25 H25C 110.2 . . ?
C24B C25 H25D 110.2 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 116.7(3) . . ?
C17 C18 B2 121.7(2) . . ?
C19 C18 B2 121.3(2) . . ?
N6 C4 C3 105.59(18) . . ?
N6 C4 C5 129.65(19) . . ?
C5 C4 C3 124.8(2) . . ?
N7 C16 C17 123.1(3) . . ?
N7 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C21 C22 H22C 109.0 . . ?
C21 C22 H22D 109.0 . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C21 C22 C23A 106.6(3) . . ?
H22C C22 H22D 107.8 . . ?
H22A C22 H22B 108.6 . . ?
C23B C22 C21 113.0(3) . . ?
C23B C22 H22C 109.0 . . ?
C23B C22 H22D 109.0 . . ?
C23A C22 H22A 110.4 . . ?
C23A C22 H22B 110.4 . . ?
N14 C42 C23 122.2(3) . . ?
N14 C42 H42 118.9 . . ?
C23 C42 H42 118.9 . . ?
N7 C20 H20 118.4 . . ?
N7 C20 C19 123.1(3) . . ?
C19 C20 H20 118.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 B3 C39 106.5(2) . . ?
O5 B3 O4 111.0(2) . . ?
O5 B3 O6 111.6(2) . . ?
O5 B3 C39 108.9(2) . . ?
O6 B3 O4 109.0(2) . . ?
O6 B3 C39 109.7(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C45 H45A 110.3 . . ?
O7 C45 H45B 110.3 . . ?
O7 C45 C46 107.2(3) . . ?
H45A C45 H45B 108.5 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
O7 C44 H44A 110.9 . . ?
O7 C44 H44B 110.9 . . ?
O7 C44 C43 104.1(4) . . ?
H44A C44 H44B 109.0 . . ?
C43 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
O2 B2 C18 105.2(2) . . ?
O3 B2 O2 111.8(2) . . ?
O3 B2 C18 110.9(2) . . ?
O1 B2 O2 110.9(2) . . ?
O1 B2 O3 110.4(2) . . ?
O1 B2 C18 107.3(2) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C36A H36A 109.2 . . ?
C37 C36A H36B 109.2 . . ?
H36A C36A H36B 107.9 . . ?
C35A C36A C37 112.2(2) . . ?
C35A C36A H36A 109.2 . . ?
C35A C36A H36B 109.2 . . ?
N5 B1 H1 110.1 . . ?
N1 B1 N5 108.97(19) . . ?
N1 B1 N3 109.0(2) . . ?
N1 B1 H1 110.1 . . ?
N3 B1 N5 108.6(2) . . ?
N3 B1 H1 110.1 . . ?
C28 C29A H29A 108.7 . . ?
C28 C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A C28 114.3(5) . . ?
C30A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C34 C35B H35A 109.1 . . ?
C34 C35B H35B 109.1 . . ?
H35A C35B H35B 107.8 . . ?
C36B C35B C34 112.6(4) . . ?
C36B C35B H35A 109.1 . . ?
C36B C35B H35B 109.1 . . ?
C22 C23B H23A 109.9 . . ?
C22 C23B H23B 109.9 . . ?
C22 C23B C24B 108.7(4) . . ?
H23A C23B H23B 108.3 . . ?
C24B C23B H23A 109.9 . . ?
C24B C23B H23B 109.9 . . ?
C31 C30B H30A 109.5 . . ?
C31 C30B H30B 109.5 . . ?
C31 C30B C29B 110.7(3) . . ?
H30A C30B H30B 108.1 . . ?
C29B C30B H30A 109.5 . . ?
C29B C30B H30B 109.5 . . ?
C25 C24A H24A 110.8 . . ?
C25 C24A H24B 110.8 . . ?
C25 C24A C23A 104.8(5) . . ?
H24A C24A H24B 108.9 . . ?
C23A C24A H24A 110.8 . . ?
C23A C24A H24B 110.8 . . ?
F1B B4 F4 110.5(2) . . ?
F1B B4 F2 117.9(3) . . ?
F2 B4 F4 110.6(3) . . ?
F3B B4 F1B 114.6(3) . . ?
F3B B4 F4 106.6(2) . . ?
F3B B4 F2 95.4(3) . . ?
C54 O8 C55 150.9(5) . . ?
O8 C54 H54A 101.8 . . ?
O8 C54 H54B 101.8 . . ?
O8 C54 C53 140.8(5) . . ?
H54A C54 H54B 104.7 . . ?
C53 C54 H54A 101.8 . . ?
C53 C54 H54B 101.8 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
N17 C52 C51 173.33(7) . . ?
C22 C23A H23C 108.3 . . ?
C22 C23A H23D 108.3 . . ?
C24A C23A C22 115.9(5) . . ?
C24A C23A H23C 108.3 . . ?
C24A C23A H23D 108.3 . . ?
H23C C23A H23D 107.4 . . ?
C25 C24B H24C 108.6 . . ?
C25 C24B H24D 108.6 . . ?
C23B C24B C25 114.5(4) . . ?
C23B C24B H24C 108.6 . . ?
C23B C24B H24D 108.6 . . ?
H24C C24B H24D 107.6 . . ?
C28 C29B C30B 109.9(3) . . ?
C28 C29B H29C 109.7 . . ?
C28 C29B H29D 109.7 . . ?
C30B C29B H29C 109.7 . . ?
C30B C29B H29D 109.7 . . ?
H29C C29B H29D 108.2 . . ?
C31 C30A H30C 108.7 . . ?
C31 C30A H30D 108.7 . . ?
C29A C30A C31 114.1(5) . . ?
C29A C30A H30C 108.7 . . ?
C29A C30A H30D 108.7 . . ?
H30C C30A H30D 107.6 . . ?
C34 C35A C36A 109.3(4) . . ?
C34 C35A H35C 109.8 . . ?
C34 C35A H35D 109.8 . . ?
C36A C35A H35C 109.8 . . ?
C36A C35A H35D 109.8 . . ?
H35C C35A H35D 108.3 . . ?
C37 C36B H36C 109.0 . . ?
C37 C36B H36D 109.0 . . ?
C35B C36B C37 112.8(3) . . ?
C35B C36B H36C 109.0 . . ?
C35B C36B H36D 109.0 . . ?
H36C C36B H36D 107.8 . . ?
O8 C55 H55A 106.1 . . ?
O8 C55 H55B 106.1 . . ?
O8 C55 C56 125.0(9) . . ?
H55A C55 H55B 106.3 . . ?
C56 C55 H55A 106.1 . . ?
C56 C55 H55B 106.1 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
N16 C49 C50 169.8(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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
W1 Cu2 2.6003(3) 4_576 ?
W1 Cu1 2.6175(4) . ?
W1 S3 2.2447(7) 4_576 ?
W1 S1 2.3499(6) . ?
W1 S2 2.2336(6) . ?
W1 N2 2.2597(19) . ?
W1 N6 2.275(2) . ?
W1 N4 2.3021(19) . ?
Cu2 Cu1 2.8795(5) 4_675 ?
Cu2 S3 2.1814(7) . ?
Cu2 S1 2.1957(7) 4_675 ?
Cu2 N14 1.921(2) . ?
Cu1 S1 2.1973(7) . ?
Cu1 S2 2.1818(7) . ?
Cu1 N7 1.930(2) . ?
Fe1 N11 1.906(2) . ?
Fe1 N9 1.906(2) . ?
Fe1 N12 1.912(2) . ?
Fe1 N13 1.917(2) . ?
Fe1 N10 1.922(2) . ?
Fe1 N8 1.916(2) . ?
O4 N9 1.379(3) . ?
O4 B3 1.498(3) . ?
O5 N11 1.374(3) . ?
O5 B3 1.486(3) . ?
O2 N12 1.367(3) . ?
O2 B2 1.497(4) . ?
O6 N13 1.379(3) . ?
O6 B3 1.486(4) . ?
O3 N10 1.382(3) . ?
O3 B2 1.481(4) . ?
O1 N8 1.378(3) . ?
O1 B2 1.475(3) . ?
N11 C32 1.301(3) . ?
N9 C38 1.288(2) . ?
N12 C21 1.293(3) . ?
N13 C26 1.304(3) . ?
N5 N6 1.370(3) . ?
N5 C2 1.339(3) . ?
N5 B1 1.537(3) . ?
N10 C27 1.301(3) . ?
N14 C41 1.336(4) . ?
N14 C42 1.341(4) . ?
N2 N1 1.381(3) . ?
N2 C9 1.351(3) . ?
N8 C33 1.297(3) . ?
N6 C4 1.353(3) . ?
O7 C45 1.434(5) . ?
O7 C44 1.411(5) . ?
N1 C7 1.343(3) . ?
N1 B1 1.523(3) . ?
N4 N3 1.381(3) . ?
N4 C14 1.356(3) . ?
N3 C12 1.338(3) . ?
N3 B1 1.529(3) . ?
N7 C16 1.324(4) . ?
N7 C20 1.357(4) . ?
C38 C37 1.5296(6) . ?
C38 C33 1.440(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C36A 1.5301(7) . ?
C37 C36B 1.512(5) . ?
C32 C27 1.431(4) . ?
C32 C31 1.496(4) . ?
C33 C34 1.490(4) . ?
C27 C28 1.491(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C29A 1.602(8) . ?
C28 C29B 1.501(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C40 C39 1.389(4) . ?
C41 H41 0.9500 . ?
C26 C21 1.440(4) . ?
C26 C25 1.494(4) . ?
C9 C10 1.495(4) . ?
C9 C8 1.393(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35B 1.554(5) . ?
C34 C35A 1.495(5) . ?
C39 C23 1.399(4) . ?
C39 B3 1.595(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(4) . ?
C2 C1 1.501(4) . ?
C2 C3 1.348(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C13 C12 1.366(4) . ?
C7 C6 1.490(4) . ?
C14 C15 1.493(4) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30B 1.505(6) . ?
C31 C30A 1.551(8) . ?
C12 C11 1.491(4) . ?
C21 C22 1.499(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C42 1.392(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.499(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C24A 1.451(8) . ?
C25 C24B 1.570(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C17 C16 1.395(4) . ?
C18 C19 1.394(4) . ?
C18 B2 1.619(4) . ?
C4 C5 1.446(4) . ?
C16 H16 0.9500 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23B 1.441(6) . ?
C22 C23A 1.631(7) . ?
C42 H42 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.372(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C19 H19 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.483(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.574(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C35A 1.509(5) . ?
B1 H1 1.0000 . ?
F1B B4 1.348(3) . ?
F4 B4 1.351(3) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.414(11) . ?
C35B H35A 0.9900 . ?
C35B H35B 0.9900 . ?
C35B C36B 1.489(7) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C23B C24B 1.520(7) . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C30B C29B 1.527(7) . ?
F2 B4 1.349(3) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C23A 1.554(9) . ?
B4 F3B 1.344(3) . ?
O8 C54 1.438(3) . ?
O8 C55 1.440(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.522(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.5306(6) . ?
N17 C52 1.1625(6) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.543(12) . ?
N16 C49 1.176(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.549(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
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
W1 N2 N1 C7 -179.54(16) . . . . ?
W1 N2 N1 B1 -1.8(3) . . . . ?
W1 N2 C9 C10 0.6(4) . . . . ?
W1 N2 C9 C8 179.04(16) . . . . ?
W1 N6 C4 C3 -179.70(15) . . . . ?
W1 N6 C4 C5 -0.7(4) . . . . ?
W1 N4 N3 C12 -171.52(16) . . . . ?
W1 N4 N3 B1 7.4(3) . . . . ?
W1 N4 C14 C13 170.33(17) . . . . ?
W1 N4 C14 C15 -7.9(4) . . . . ?
Cu2 N14 C41 C40 179.5(2) . . . . ?
Cu2 N14 C42 C23 -179.1(2) . . . . ?
Cu1 N7 C16 C17 -162.8(2) . . . . ?
Cu1 N7 C20 C19 162.2(3) . . . . ?
Fe1 N11 C32 C27 -5.6(3) . . . . ?
Fe1 N11 C32 C31 176.67(18) . . . . ?
Fe1 N9 C38 C37 175.50(11) . . . . ?
Fe1 N9 C38 C33 -6.2(2) . . . . ?
Fe1 N12 C21 C26 -7.1(3) . . . . ?
Fe1 N12 C21 C22 169.7(2) . . . . ?
Fe1 N13 C26 C21 -3.8(3) . . . . ?
Fe1 N13 C26 C25 177.2(2) . . . . ?
Fe1 N10 C27 C32 -4.0(3) . . . . ?
Fe1 N10 C27 C28 176.02(19) . . . . ?
Fe1 N8 C33 C38 -6.1(3) . . . . ?
Fe1 N8 C33 C34 172.0(2) . . . . ?
O4 N9 C38 C37 4.3(3) . . . . ?
O4 N9 C38 C33 -177.40(18) . . . . ?
O5 N11 C32 C27 -176.57(18) . . . . ?
O5 N11 C32 C31 5.7(3) . . . . ?
O2 N12 C21 C26 -175.1(2) . . . . ?
O2 N12 C21 C22 1.7(4) . . . . ?
O6 N13 C26 C21 -176.1(2) . . . . ?
O6 N13 C26 C25 5.0(4) . . . . ?
O3 N10 C27 C32 -174.81(19) . . . . ?
O3 N10 C27 C28 5.3(3) . . . . ?
O1 N8 C33 C38 -176.82(18) . . . . ?
O1 N8 C33 C34 1.3(4) . . . . ?
N11 O5 B3 O4 -54.1(3) . . . . ?
N11 O5 B3 O6 67.7(3) . . . . ?
N11 O5 B3 C39 -171.07(19) . . . . ?
N11 C32 C27 N10 6.0(3) . . . . ?
N11 C32 C27 C28 -174.1(2) . . . . ?
N11 C32 C31 C30B -166.5(3) . . . . ?
N11 C32 C31 C30A 163.8(4) . . . . ?
N9 O4 B3 O5 66.0(3) . . . . ?
N9 O4 B3 O6 -57.3(3) . . . . ?
N9 O4 B3 C39 -175.62(19) . . . . ?
N9 C38 C37 C36A -169.74(16) . . . . ?
N9 C38 C37 C36B 158.4(3) . . . . ?
N9 C38 C33 N8 7.6(3) . . . . ?
N9 C38 C33 C34 -170.6(2) . . . . ?
N12 O2 B2 O3 66.8(3) . . . . ?
N12 O2 B2 O1 -56.9(3) . . . . ?
N12 O2 B2 C18 -172.7(2) . . . . ?
N12 C21 C22 C23B -162.6(3) . . . . ?
N12 C21 C22 C23A 165.9(3) . . . . ?
N13 O6 B3 O4 68.1(2) . . . . ?
N13 O6 B3 O5 -54.9(3) . . . . ?
N13 O6 B3 C39 -175.63(19) . . . . ?
N13 C26 C21 N12 6.8(3) . . . . ?
N13 C26 C21 C22 -170.2(2) . . . . ?
N13 C26 C25 C24A 151.6(4) . . . . ?
N13 C26 C25 C24B -175.3(3) . . . . ?
N5 N6 C4 C3 -0.3(2) . . . . ?
N5 N6 C4 C5 178.7(2) . . . . ?
N5 C2 C3 C4 -0.2(3) . . . . ?
N10 O3 B2 O2 -56.6(3) . . . . ?
N10 O3 B2 O1 67.4(3) . . . . ?
N10 O3 B2 C18 -173.7(2) . . . . ?
N10 C27 C28 C29A 163.1(4) . . . . ?
N10 C27 C28 C29B -167.8(3) . . . . ?
N2 N1 C7 C8 0.7(3) . . . . ?
N2 N1 C7 C6 -179.2(2) . . . . ?
N2 N1 B1 N5 -57.7(3) . . . . ?
N2 N1 B1 N3 60.7(3) . . . . ?
N2 C9 C8 C7 0.3(3) . . . . ?
N8 O1 B2 O2 66.5(3) . . . . ?
N8 O1 B2 O3 -58.1(3) . . . . ?
N8 O1 B2 C18 -179.1(2) . . . . ?
N8 C33 C34 C35B 161.9(3) . . . . ?
N8 C33 C34 C35A -167.9(3) . . . . ?
N6 N5 C2 C1 -179.6(2) . . . . ?
N6 N5 C2 C3 0.0(3) . . . . ?
N6 N5 B1 N1 58.0(3) . . . . ?
N6 N5 B1 N3 -60.6(3) . . . . ?
N1 N2 C9 C10 -178.4(2) . . . . ?
N1 N2 C9 C8 0.1(3) . . . . ?
N4 N3 C12 C13 -0.7(3) . . . . ?
N4 N3 C12 C11 177.1(2) . . . . ?
N4 N3 B1 N5 54.7(3) . . . . ?
N4 N3 B1 N1 -63.9(3) . . . . ?
N3 N4 C14 C13 -0.5(3) . . . . ?
N3 N4 C14 C15 -178.8(2) . . . . ?
N7 C20 C19 C18 0.3(5) . . . . ?
C38 C37 C36A C35A -50.1(2) . . . . ?
C38 C37 C36B C35B 46.9(4) . . . . ?
C38 C33 C34 C35B -20.2(4) . . . . ?
C38 C33 C34 C35A 10.1(4) . . . . ?
C37 C38 C33 N8 -173.99(16) . . . . ?
C37 C38 C33 C34 7.8(3) . . . . ?
C37 C36A C35A C34 70.8(4) . . . . ?
C32 C27 C28 C29A -16.8(4) . . . . ?
C32 C27 C28 C29B 12.3(4) . . . . ?
C32 C31 C30B C29B -51.3(4) . . . . ?
C32 C31 C30A C29A 41.3(7) . . . . ?
C33 C38 C37 C36A 12.07(18) . . . . ?
C33 C38 C37 C36B -19.8(3) . . . . ?
C33 C34 C35B C36B 47.0(4) . . . . ?
C33 C34 C35A C36A -46.6(5) . . . . ?
C27 C32 C31 C30B 16.0(3) . . . . ?
C27 C32 C31 C30A -13.7(4) . . . . ?
C27 C28 C29A C30A 44.4(7) . . . . ?
C27 C28 C29B C30B -47.0(4) . . . . ?
C28 C29A C30A C31 -57.9(8) . . . . ?
C40 C39 C23 C42 1.5(4) . . . . ?
C40 C39 B3 O4 -114.1(3) . . . . ?
C40 C39 B3 O5 5.6(3) . . . . ?
C40 C39 B3 O6 128.0(3) . . . . ?
C41 N14 C42 C23 -0.2(4) . . . . ?
C41 C40 C39 C23 -1.1(4) . . . . ?
C41 C40 C39 B3 175.6(3) . . . . ?
C26 C21 C22 C23B 14.0(4) . . . . ?
C26 C21 C22 C23A -17.6(4) . . . . ?
C26 C25 C24A C23A 51.2(5) . . . . ?
C26 C25 C24B C23B -42.8(4) . . . . ?
C9 N2 N1 C7 -0.4(3) . . . . ?
C9 N2 N1 B1 177.3(2) . . . . ?
C9 C8 C7 N1 -0.6(3) . . . . ?
C9 C8 C7 C6 179.3(3) . . . . ?
C10 C9 C8 C7 178.8(2) . . . . ?
C34 C35B C36B C37 -63.3(5) . . . . ?
C39 C40 C41 N14 0.1(4) . . . . ?
C39 C23 C42 N14 -0.8(5) . . . . ?
C2 N5 N6 W1 179.65(15) . . . . ?
C2 N5 N6 C4 0.2(3) . . . . ?
C2 N5 B1 N1 -119.8(3) . . . . ?
C2 N5 B1 N3 121.6(2) . . . . ?
C2 C3 C4 N6 0.3(3) . . . . ?
C2 C3 C4 C5 -178.7(2) . . . . ?
C7 N1 B1 N5 119.6(3) . . . . ?
C7 N1 B1 N3 -122.1(3) . . . . ?
C14 N4 N3 C12 0.8(3) . . . . ?
C14 N4 N3 B1 179.7(2) . . . . ?
C14 C13 C12 N3 0.3(3) . . . . ?
C14 C13 C12 C11 -177.3(3) . . . . ?
C31 C32 C27 N10 -176.2(2) . . . . ?
C31 C32 C27 C28 3.7(4) . . . . ?
C31 C30B C29B C28 70.7(5) . . . . ?
C12 N3 B1 N5 -126.6(3) . . . . ?
C12 N3 B1 N1 114.8(3) . . . . ?
C12 C13 C14 N4 0.1(3) . . . . ?
C12 C13 C14 C15 178.4(3) . . . . ?
C21 C26 C25 C24A -27.3(5) . . . . ?
C21 C26 C25 C24B 5.9(4) . . . . ?
C21 C22 C23B C24B -48.6(4) . . . . ?
C21 C22 C23A C24A 47.0(6) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C23 C39 B3 O4 62.5(3) . . . . ?
C23 C39 B3 O5 -177.8(2) . . . . ?
C23 C39 B3 O6 -55.3(3) . . . . ?
C25 C26 C21 N12 -174.2(2) . . . . ?
C25 C26 C21 C22 8.8(4) . . . . ?
C25 C24A C23A C22 -64.7(6) . . . . ?
C17 C18 C19 C20 2.4(5) . . . . ?
C17 C18 B2 O2 -26.6(4) . . . . ?
C17 C18 B2 O3 94.5(3) . . . . ?
C17 C18 B2 O1 -144.8(3) . . . . ?
C18 C17 C16 N7 1.4(5) . . . . ?
C16 N7 C20 C19 -2.1(5) . . . . ?
C16 C17 C18 C19 -3.1(5) . . . . ?
C16 C17 C18 B2 171.0(3) . . . . ?
C22 C23B C24B C25 66.9(5) . . . . ?
C42 N14 C41 C40 0.6(4) . . . . ?
C20 N7 C16 C17 1.3(5) . . . . ?
B3 O4 N9 Fe1 -9.7(3) . . . . ?
B3 O4 N9 C38 161.1(2) . . . . ?
B3 O5 N11 Fe1 -11.7(3) . . . . ?
B3 O5 N11 C32 158.8(2) . . . . ?
B3 O6 N13 Fe1 -10.7(3) . . . . ?
B3 O6 N13 C26 161.1(2) . . . . ?
B3 C39 C23 C42 -175.3(3) . . . . ?
C19 C18 B2 O2 147.3(3) . . . . ?
C19 C18 B2 O3 -91.6(3) . . . . ?
C19 C18 B2 O1 29.1(4) . . . . ?
C45 O7 C44 C43 177.8(3) . . . . ?
C44 O7 C45 C46 -177.9(3) . . . . ?
B2 O2 N12 Fe1 -8.8(3) . . . . ?
B2 O2 N12 C21 158.6(2) . . . . ?
B2 O3 N10 Fe1 -8.3(3) . . . . ?
B2 O3 N10 C27 161.9(2) . . . . ?
B2 O1 N8 Fe1 -9.1(3) . . . . ?
B2 O1 N8 C33 161.1(2) . . . . ?
B2 C18 C19 C20 -171.8(3) . . . . ?
B1 N5 N6 W1 1.5(3) . . . . ?
B1 N5 N6 C4 -178.0(2) . . . . ?
B1 N5 C2 C1 -1.6(4) . . . . ?
B1 N5 C2 C3 178.0(2) . . . . ?
B1 N1 C7 C8 -176.8(2) . . . . ?
B1 N1 C7 C6 3.3(4) . . . . ?
B1 N3 C12 C13 -179.5(2) . . . . ?
B1 N3 C12 C11 -1.7(4) . . . . ?
C54 O8 C55 C56 57.1(18) . . . . ?
C55 O8 C54 C53 -175.6(10) . . . . ?
