#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:56:17 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716933.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_7716933
loop_
_publ_author_name
'Ikeda, Taisuke'
'Huang, Yu-Bo'
'Wu, Shu-Qi'
'Zheng, Wenwei'
'Xu, Wen-Huang'
'Zhang, Xiaopeng'
'Ji, Tianchi'
'Uematsu, Mikoto'
'Kanegawa, Shinji'
'Su, Sheng-Qun'
'Sato, Osamu'
_publ_section_title
;
 Four-step electron transfer coupled spin transition in a cyano-bridged
 [Fe2Co2] square complex
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              15465
_journal_page_last               15470
_journal_paper_doi               10.1039/D4DT01581A
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C42 H44 B Co Fe N13, Cl O4, 17.495(C0.457 H1.372 O0.229)'
_chemical_formula_sum            'C50 H68 B Cl Co Fe N13 O8'
_chemical_formula_weight         1140.21
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.168(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5955(4)
_cell_length_b                   14.0531(3)
_cell_length_c                   23.5734(6)
_cell_measurement_reflns_used    28139
_cell_measurement_temperature    100.04(10)
_cell_measurement_theta_max      30.9970
_cell_measurement_theta_min      2.4700
_cell_volume                     5442.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.04(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -17.00   0.50    1.08    --  -14.67 129.00 -49.00  102
  2  ω     21.00  65.00   0.50    1.08    --  -14.67  19.00-150.00   88
  3  ω     21.00  67.00   0.50    1.08    --  -14.67  19.00   0.00   92
  4  ω     21.00  49.00   0.50    1.08    --  -14.67  19.00 120.00   56
  5  ω    -55.00   8.00   0.50    1.08    --  -14.67 -57.00   0.00  126
  6  ω    -65.00  21.00   0.50    1.08    --   15.76 -38.00 -60.00  172
  7  ω     21.00  71.00   0.50    1.08    --   15.76-129.00-123.00  100
  8  ω    -20.00   5.00   0.50    1.08    --   15.76  91.00 -30.57   50
  9  ω    -22.00   3.00   0.50    1.08    --   15.76  95.00 -32.95   50
 10  ω    -22.00   4.00   0.50    1.08    --   15.76  97.00 154.75   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0384578000
_diffrn_orient_matrix_UB_12      -0.0031444000
_diffrn_orient_matrix_UB_13      -0.0096660000
_diffrn_orient_matrix_UB_21      0.0015207000
_diffrn_orient_matrix_UB_22      0.0503284000
_diffrn_orient_matrix_UB_23      -0.0018864000
_diffrn_orient_matrix_UB_31      0.0195363000
_diffrn_orient_matrix_UB_32      0.0022215000
_diffrn_orient_matrix_UB_33      0.0287736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            59146
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.256
_diffrn_reflns_theta_min         2.480
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14971
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0477
_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)+(0.0634P)²+4.5559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11030
_reflns_number_total             14971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01581a2.cif
_cod_data_source_block           98_auto
_cod_depositor_comments          'Adding full bibliography for 7716933.cif.'
_cod_database_code               7716933
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'H B C N O Cl Fe Co'
_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, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1-O1 = Cl1-O3A = Cl1-O2A = Cl1-O4A = Cl1-O2B = Cl1-O3B = Cl1-O4B
 1.44 with sigma of 0.05
 C43-O5B = C43-O5A = C45A-O6A = C45B-O6B = C47A-O7A = O8A-C49A = O8C-C49C =
 C49B-O8B = C45C-O6C = C45D-O6D = O7B-C47B
 1.43 with sigma of 0.05
 O7B-C47B
 1.23 with sigma of 0.05
 C43-C44 = C46A-C45A = C46B-C45B = C46C-C45C = C46D-C45D = C48A-C47A = C49A-
 C50A = C50B-C49B = C49C-C50C = C47B-C48B
 1.53 with sigma of 0.05
 O1-O3A = O1-O4A = O1-O2A = O1-O2B = O1-O3B = O1-O4B = O3A-O4A = O3A-O2A = O4A-
 O2A = O2B-O3B = O2B-O4B = O3B-O4B
 2.325 with sigma of 0.03
 C44-O5B = C44-O5A = C46A-O6A = C46B-O6B = C46C-O6C = C46D-O6D = C48A-O7A =
 O8A-C50A = C50B-O8B = O8C-C50C = O7B-C48B
 2.45 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
C45A \\sim C45B \\sim O6C: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C46C \\sim C45D: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C46A \\sim C46B \\sim C45C \\sim C46D: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O2A) = Uanis(O2B)
Uanis(O4A) = Uanis(O4B)
Uanis(O6B) = Uanis(C45B)
Uanis(C46B) = Uanis(C45C) = Uanis(C46D)
Uanis(C46A) = Uanis(C45A)
Uanis(C47A) = Uanis(C48B)
Uanis(C48A) = Uanis(C47B)
Uanis(O8A) = Uanis(C49A)
4. Rigid body (RIGU) restrains
 C46A, C45A, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46B, C45B, O6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45C, O6C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6D, C45D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45D, C46D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8A, C49A, C50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8B, C49B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49B, C50B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O8A)+Sof(H8A)+Sof(C50A)+Sof(H50A)+Sof(H50B)+Sof(H50C)+Sof(C49A)+
 Sof(H49A)+Sof(H49B)]+1*[Sof(O8B)+Sof(H8B)+Sof(C49B)+Sof(H49C)+Sof(H49D)+
 Sof(C50B)+Sof(H50D)+Sof(H50E)+Sof(H50F)]+1*[Sof(O8C)+Sof(H8C)+Sof(C49C)+
 Sof(H49E)+Sof(H49F)+Sof(C50C)+Sof(H50G)+Sof(H50H)+Sof(H50I)]=1 with esd of 0
 1*[Sof(C45A)+Sof(H45A)+Sof(H45B)+Sof(C46A)+Sof(H46A)+Sof(H46B)+Sof(H46C)+
 Sof(H46D)+Sof(H46E)+Sof(H46F)+Sof(O6A)+Sof(H6A)]+1*[Sof(C45B)+Sof(H45C)+
 Sof(H45D)+Sof(C46B)+Sof(H46G)+Sof(H46H)+Sof(H46I)+Sof(O6B)+Sof(H6B)]+1*
 [Sof(C45C)+Sof(H45E)+Sof(H45F)+Sof(C46C)+Sof(H46J)+Sof(H46K)+Sof(H46L)+
 Sof(O6C)+Sof(H6C)]+1*[Sof(C45D)+Sof(H45G)+Sof(H45H)+Sof(C46D)+Sof(H46M)+
 Sof(H46N)+Sof(H46O)+Sof(O6D)+Sof(H6D)]=1 with esd of 0
 Sof(O2B)=Sof(O4B)=Sof(O3B)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(O2A)=FVAR(1)
 Sof(H43A)=Sof(H43B)=Sof(O5A)=Sof(H5A)=1-FVAR(2)
 Sof(H43C)=Sof(H43D)=Sof(O5B)=Sof(H5B)=FVAR(2)
 Sof(O7B)=Sof(H7B)=Sof(C47B)=Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=1-FVAR(3)
 Sof(O7A)=Sof(H7A)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=
 Sof(H48C)=FVAR(3)
 Sof(O8A)=Sof(H8A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C49A)=Sof(H49A)=
 Sof(H49B)=FVAR(4)
 Sof(O8B)=Sof(H8B)=Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C50B)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=FVAR(5)
 Sof(O8C)=Sof(H8C)=Sof(C49C)=Sof(H49E)=Sof(H49F)=Sof(C50C)=Sof(H50G)=Sof(H50H)=
 Sof(H50I)=FVAR(6)
 Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(H46D)=Sof(H46E)=Sof(H46F)=0.5*FVAR(8)
 Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(O6A)=Sof(H6A)=FVAR(7)
 Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46G)=Sof(H46H)=Sof(H46I)=
 Sof(O6B)=Sof(H6B)=FVAR(8)
 Sof(C45C)=Sof(H45E)=Sof(H45F)=Sof(C46C)=Sof(H46J)=Sof(H46K)=Sof(H46L)=
 Sof(O6C)=Sof(H6C)=FVAR(9)
 Sof(C45D)=Sof(H45G)=Sof(H45H)=Sof(C46D)=Sof(H46M)=Sof(H46N)=Sof(H46O)=
 Sof(O6D)=Sof(H6D)=FVAR(10)
6.a Ternary CH refined with riding coordinates:
 B1(H1A)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C13(H13A,H13B), C14(H14A,H14B), C21(H21A,H21B), C35(H35A,
 H35B), C15(H15A,H15B), C45A(H45A,H45B), C45B(H45C,H45D), C45C(H45E,H45F),
 C45D(H45G,H45H), C43(H43A,H43B), C43(H43C,H43D), C49A(H49A,H49B), C47A(H47A,
 H47B), C49B(H49C,H49D), C47B(H47C,H47D), C49C(H49E,H49F)
6.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C32(H32), C30(H30), C29(H29), C23(H23), C24(H24), C25(H25),
 C26(H26), C17(H17), C18(H18), C19(H19), C20(H20), C37(H37), C38(H38), C40(H40),
  C41(H41), C6(H6), C5(H5), C4(H4), C1(H1), C2(H2), C3(H3), C9(H9), C8(H8),
 C7(H7)
6.d Disordered Me refined with riding coordinates:
 C46A(H46A,H46B,H46C,H46D,H46E,H46F)
6.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C46B(H46G,H46H,H46I), C46C(H46J,
 H46K,H46L), C46D(H46M,H46N,H46O), C44(H44A,H44B,H44C), C50A(H50A,H50B,H50C),
 C48A(H48A,H48B,H48C), C50B(H50D,H50E,H50F), C48B(H48D,H48E,H48F), C50C(H50G,
 H50H,H50I)
6.f Idealised tetrahedral OH refined as rotating group:
 O6A(H6A), O6B(H6B), O6C(H6C), O6D(H6D), O5A(H5A), O5B(H5B), O8A(H8A),
 O7A(H7A), O8B(H8B), O7B(H7B), O8C(H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.209
_oxdiff_exptl_absorpt_empirical_full_min 0.436
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
Co1 Co -0.37140(2) 1.11059(2) 1.09895(2) 0.01746(7) Uani 1 1 d . . . . .
Fe1 Fe -0.34519(2) 0.99041(2) 0.90721(2) 0.01982(8) Uani 1 1 d . . . . .
N10 N -0.25974(10) 1.16626(13) 1.10736(7) 0.0220(3) Uani 1 1 d . . . . .
N11 N -0.37212(10) 1.14096(12) 1.18162(7) 0.0194(3) Uani 1 1 d . . . . .
N13 N -0.34676(10) 0.98232(12) 1.12885(7) 0.0210(3) Uani 1 1 d . . . . .
N12 N -0.40122(10) 1.23416(13) 1.06446(7) 0.0215(3) Uani 1 1 d . . . . .
N8 N -0.51901(10) 0.92779(13) 0.90675(7) 0.0202(3) Uani 1 1 d . . . . .
N5 N -0.20501(12) 1.07164(16) 0.86129(9) 0.0340(4) Uani 1 1 d . . . . .
N2 N -0.22902(10) 1.02936(14) 0.90812(8) 0.0259(4) Uani 1 1 d . . . . .
N4 N -0.33825(13) 1.14742(17) 0.82654(9) 0.0366(5) Uani 1 1 d . . . . .
N1 N -0.37837(11) 1.11361(14) 0.86888(8) 0.0260(4) Uani 1 1 d . . . . .
N6 N -0.30371(13) 0.98906(17) 0.79014(9) 0.0361(5) Uani 1 1 d . . . . .
N3 N -0.33601(11) 0.93548(15) 0.82957(8) 0.0284(4) Uani 1 1 d . . . . .
N7 N -0.36061(10) 1.07128(13) 1.02400(7) 0.0213(3) Uani 1 1 d . . . . .
N9 N -0.29892(14) 0.79960(17) 0.96602(10) 0.0433(5) Uani 1 1 d . . . . .
C28 C -0.10772(12) 1.12495(16) 1.11650(9) 0.0250(4) Uani 1 1 d . . . . .
C33 C -0.06103(13) 1.11379(18) 1.16995(10) 0.0289(5) Uani 1 1 d . . . . .
H33 H -0.085226 1.088832 1.200972 0.035 Uiso 1 1 calc R U . . .
C32 C 0.02058(14) 1.13885(19) 1.17823(10) 0.0324(5) Uani 1 1 d . . . . .
H32 H 0.051469 1.130520 1.215021 0.039 Uiso 1 1 calc R U . . .
C31 C 0.05826(13) 1.17571(18) 1.13425(10) 0.0300(5) Uani 1 1 d . . . . .
C30 C 0.01119(14) 1.1867(2) 1.08104(10) 0.0328(5) Uani 1 1 d . . . . .
H30 H 0.035459 1.212151 1.050196 0.039 Uiso 1 1 calc R U . . .
C29 C -0.07040(13) 1.16130(19) 1.07184(10) 0.0297(5) Uani 1 1 d . . . . .
H29 H -0.100976 1.168765 1.034864 0.036 Uiso 1 1 calc R U . . .
C27 C -0.19516(12) 1.09125(16) 1.10721(10) 0.0252(4) Uani 1 1 d . . . . .
H27A H -0.204906 1.057526 1.069992 0.030 Uiso 1 1 calc R U . . .
H27B H -0.202032 1.044249 1.137436 0.030 Uiso 1 1 calc R U . . .
C13 C -0.24957(12) 1.22118(16) 1.16265(9) 0.0244(4) Uani 1 1 d . . . . .
H13A H -0.191143 1.233097 1.175944 0.029 Uiso 1 1 calc R U . . .
H13B H -0.277849 1.283228 1.157136 0.029 Uiso 1 1 calc R U . . .
C14 C -0.28570(12) 1.16247(16) 1.20593(9) 0.0242(4) Uani 1 1 d . . . . .
H14A H -0.254622 1.102626 1.213710 0.029 Uiso 1 1 calc R U . . .
H14B H -0.283787 1.198058 1.242342 0.029 Uiso 1 1 calc R U . . .
C21 C -0.39682(13) 1.05251(15) 1.21013(9) 0.0233(4) Uani 1 1 d . . . . .
H21A H -0.374423 1.053567 1.251353 0.028 Uiso 1 1 calc R U . . .
H21B H -0.456905 1.049190 1.206727 0.028 Uiso 1 1 calc R U . . .
C35 C -0.42891(12) 1.22146(15) 1.19167(9) 0.0223(4) Uani 1 1 d . . . . .
H35A H -0.415218 1.277692 1.169615 0.027 Uiso 1 1 calc R U . . .
H35B H -0.485321 1.202431 1.176558 0.027 Uiso 1 1 calc R U . . .
C15 C -0.25778(13) 1.23455(17) 1.05913(10) 0.0273(4) Uani 1 1 d . . . . .
H15A H -0.244030 1.200431 1.025033 0.033 Uiso 1 1 calc R U . . .
H15B H -0.215635 1.283605 1.070111 0.033 Uiso 1 1 calc R U . . .
C22 C -0.36514(12) 0.96752(16) 1.18204(9) 0.0231(4) Uani 1 1 d . . . . .
C23 C -0.36221(14) 0.87781(17) 1.20648(10) 0.0301(5) Uani 1 1 d . . . . .
H23 H -0.372523 0.869610 1.244802 0.036 Uiso 1 1 calc R U . . .
C24 C -0.34414(14) 0.80044(17) 1.17455(11) 0.0323(5) Uani 1 1 d . . . . .
H24 H -0.343679 0.738054 1.190110 0.039 Uiso 1 1 calc R U . . .
C25 C -0.32671(14) 0.81499(16) 1.11955(10) 0.0294(5) Uani 1 1 d . . . . .
H25 H -0.314058 0.762668 1.096872 0.035 Uiso 1 1 calc R U . . .
C26 C -0.32790(13) 0.90629(15) 1.09800(10) 0.0248(4) Uani 1 1 d . . . . .
H26 H -0.315121 0.916121 1.060419 0.030 Uiso 1 1 calc R U . . .
C16 C -0.33952(14) 1.28070(16) 1.04534(9) 0.0266(4) Uani 1 1 d . . . . .
C17 C -0.35283(17) 1.36184(19) 1.01203(11) 0.0380(6) Uani 1 1 d . . . . .
H17 H -0.308351 1.395126 1.000058 0.046 Uiso 1 1 calc R U . . .
C18 C -0.43140(19) 1.3938(2) 0.99646(12) 0.0443(7) Uani 1 1 d . . . . .
H18 H -0.441747 1.448455 0.972870 0.053 Uiso 1 1 calc R U . . .
C19 C -0.49507(17) 1.34538(19) 1.01549(11) 0.0371(6) Uani 1 1 d . . . . .
H19 H -0.549575 1.366477 1.005233 0.045 Uiso 1 1 calc R U . . .
C20 C -0.47820(14) 1.26609(16) 1.04957(9) 0.0268(4) Uani 1 1 d . . . . .
H20 H -0.521773 1.233047 1.062927 0.032 Uiso 1 1 calc R U . . .
C34 C 0.14719(14) 1.2004(2) 1.14331(12) 0.0415(6) Uani 1 1 d . . . . .
H34A H 0.153958 1.267512 1.154221 0.062 Uiso 1 1 calc R U . . .
H34B H 0.170022 1.189320 1.107760 0.062 Uiso 1 1 calc R U . . .
H34C H 0.175636 1.160432 1.173871 0.062 Uiso 1 1 calc R U . . .
C36 C -0.42581(12) 1.24971(16) 1.25369(9) 0.0228(4) Uani 1 1 d . . . . .
C37 C -0.38155(14) 1.32995(17) 1.27353(10) 0.0303(5) Uani 1 1 d . . . . .
H37 H -0.355791 1.367393 1.247758 0.036 Uiso 1 1 calc R U . . .
C38 C -0.37490(15) 1.35544(19) 1.33068(11) 0.0363(6) Uani 1 1 d . . . . .
H38 H -0.344288 1.410404 1.343515 0.044 Uiso 1 1 calc R U . . .
C39 C -0.41128(14) 1.3036(2) 1.36938(10) 0.0346(6) Uani 1 1 d . . . . .
C40 C -0.45802(14) 1.2252(2) 1.34930(10) 0.0346(5) Uani 1 1 d . . . . .
H40 H -0.485205 1.189361 1.375036 0.042 Uiso 1 1 calc R U . . .
C41 C -0.46539(13) 1.19863(17) 1.29205(10) 0.0289(5) Uani 1 1 d . . . . .
H41 H -0.497766 1.145098 1.278972 0.035 Uiso 1 1 calc R U . . .
C42 C -0.39977(18) 1.3324(3) 1.43184(11) 0.0505(8) Uani 1 1 d . . . . .
H42A H -0.346557 1.310265 1.450532 0.076 Uiso 1 1 calc R U . . .
H42B H -0.442790 1.303850 1.450755 0.076 Uiso 1 1 calc R U . . .
H42C H -0.402497 1.401900 1.434695 0.076 Uiso 1 1 calc R U . . .
C11 C -0.45326(12) 0.95291(14) 0.90540(8) 0.0192(4) Uani 1 1 d . . . . .
C6 C -0.12357(15) 1.0833(2) 0.87057(14) 0.0439(7) Uani 1 1 d . . . . .
H6 H -0.091780 1.110662 0.844305 0.053 Uiso 1 1 calc R U . . .
C5 C -0.09419(15) 1.0495(2) 0.92364(14) 0.0454(7) Uani 1 1 d . . . . .
H5 H -0.039197 1.048925 0.941594 0.055 Uiso 1 1 calc R U . . .
C4 C -0.16193(14) 1.01628(19) 0.94577(12) 0.0344(5) Uani 1 1 d . . . . .
H4 H -0.160761 0.988174 0.982531 0.041 Uiso 1 1 calc R U . . .
C1 C -0.43513(14) 1.17817(18) 0.87637(11) 0.0331(5) Uani 1 1 d . . . . .
H1 H -0.472092 1.173007 0.903508 0.040 Uiso 1 1 calc R U . . .
C2 C -0.43232(18) 1.2539(2) 0.83879(14) 0.0498(7) Uani 1 1 d . . . . .
H2 H -0.465941 1.308863 0.835063 0.060 Uiso 1 1 calc R U . . .
C3 C -0.36994(19) 1.2317(2) 0.80805(14) 0.0533(8) Uani 1 1 d . . . . .
H3 H -0.352417 1.269581 0.778761 0.064 Uiso 1 1 calc R U . . .
C9 C -0.30004(17) 0.9361(3) 0.74255(11) 0.0494(8) Uani 1 1 d . . . . .
H9 H -0.279923 0.957003 0.708890 0.059 Uiso 1 1 calc R U . . .
C8 C -0.33019(16) 0.8476(3) 0.75116(12) 0.0517(9) Uani 1 1 d . . . . .
H8 H -0.335444 0.795599 0.725114 0.062 Uiso 1 1 calc R U . . .
C7 C -0.35162(14) 0.8496(2) 0.80631(11) 0.0384(6) Uani 1 1 d . . . . .
H7 H -0.373992 0.797652 0.824582 0.046 Uiso 1 1 calc R U . . .
C10 C -0.35294(11) 1.04259(15) 0.97880(9) 0.0205(4) Uani 1 1 d . . . . .
C12 C -0.31433(13) 0.87202(17) 0.94324(10) 0.0275(5) Uani 1 1 d . . . . .
B1 B -0.26925(18) 1.0874(3) 0.80822(13) 0.0400(7) Uani 1 1 d . . . . .
H1A H -0.244966 1.118842 0.776545 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl -0.33290(5) 1.52875(5) 1.15716(3) 0.04434(16) Uani 1 1 d D . . . .
O1 O -0.36085(13) 1.55694(15) 1.20891(8) 0.0488(5) Uani 1 1 d D . . . .
O3A O -0.3438(3) 1.4305(2) 1.14680(15) 0.0534(9) Uani 0.847(3) 1 d D . P A 1
O4A O -0.3789(2) 1.5811(2) 1.11013(11) 0.0770(11) Uani 0.847(3) 1 d D . P A 1
O2A O -0.24967(19) 1.5590(3) 1.16036(14) 0.0788(11) Uani 0.847(3) 1 d D . P A 1
O2B O -0.2533(9) 1.4696(13) 1.1915(7) 0.0788(11) Uani 0.153(3) 1 d D . P A 2
O4B O -0.2984(13) 1.5780(10) 1.1220(6) 0.0770(11) Uani 0.153(3) 1 d D . P A 2
O3B O -0.3785(12) 1.4454(11) 1.1341(7) 0.059(6) Uani 0.153(3) 1 d D . P A 2
C45A C -0.137(2) 1.367(3) 0.9434(13) 0.098(8) Uani 0.229(3) 1 d D U P B 1
H45A H -0.083748 1.341423 0.935628 0.118 Uiso 0.229(3) 1 calc R U P B 1
H45B H -0.139405 1.434132 0.930342 0.118 Uiso 0.229(3) 1 calc R U P B 1
C46A C -0.200(4) 1.315(5) 0.9076(17) 0.098(8) Uani 0.229(3) 1 d D U P B 1
H46A H -0.192695 1.321725 0.867344 0.147 Uiso 0.1143(16) 1 calc R U P B 1
H46B H -0.197514 1.247773 0.918377 0.147 Uiso 0.1143(16) 1 calc R U P B 1
H46C H -0.253474 1.340987 0.913062 0.147 Uiso 0.1143(16) 1 calc R U P B 1
H46D H -0.236427 1.285265 0.931845 0.147 Uiso 0.1143(16) 1 calc R U P B 1
H46E H -0.231608 1.359217 0.880812 0.147 Uiso 0.1143(16) 1 calc R U P B 1
H46F H -0.175648 1.266003 0.886127 0.147 Uiso 0.1143(16) 1 calc R U P B 1
O6A O -0.1356(7) 1.3674(8) 1.0033(6) 0.070(3) Uani 0.229(3) 1 d D . P B 1
H6A H -0.144823 1.422754 1.014221 0.106 Uiso 0.229(3) 1 calc R U P B 1
C45B C -0.1159(14) 1.3197(15) 0.9482(11) 0.104(3) Uani 0.393(3) 1 d D U P C 2
H45C H -0.122352 1.329421 0.988948 0.125 Uiso 0.393(3) 1 calc R U P C 2
H45D H -0.079832 1.264132 0.945815 0.125 Uiso 0.393(3) 1 calc R U P C 2
C46B C -0.199(2) 1.302(3) 0.9126(8) 0.082(4) Uani 0.393(3) 1 d D U P C 2
H46G H -0.192022 1.293059 0.872340 0.122 Uiso 0.393(3) 1 calc R U P C 2
H46H H -0.234667 1.356087 0.916176 0.122 Uiso 0.393(3) 1 calc R U P C 2
H46I H -0.223077 1.244085 0.926575 0.122 Uiso 0.393(3) 1 calc R U P C 2
O6B O -0.0805(7) 1.4033(7) 0.9262(5) 0.104(3) Uani 0.393(3) 1 d D . P C 2
H6B H -0.043857 1.424883 0.951145 0.156 Uiso 0.393(3) 1 calc R U P C 2
C45C C -0.186(2) 1.333(3) 0.9068(15) 0.082(4) Uani 0.241(3) 1 d D U P D 3
H45E H -0.229827 1.294920 0.919848 0.098 Uiso 0.241(3) 1 calc R U P D 3
H45F H -0.165881 1.296924 0.875232 0.098 Uiso 0.241(3) 1 calc R U P D 3
C46C C -0.2206(13) 1.4272(12) 0.8832(7) 0.061(5) Uani 0.241(3) 1 d D U P D 3
H46J H -0.247347 1.418403 0.843753 0.092 Uiso 0.241(3) 1 calc R U P D 3
H46K H -0.176655 1.473908 0.883794 0.092 Uiso 0.241(3) 1 calc R U P D 3
H46L H -0.260490 1.450224 0.906975 0.092 Uiso 0.241(3) 1 calc R U P D 3
O6C O -0.1242(11) 1.3397(8) 0.9504(6) 0.055(3) Uani 0.241(3) 1 d D U P D 3
H6C H -0.127882 1.391600 0.967485 0.083 Uiso 0.241(3) 1 calc R U P D 3
C45D C -0.217(2) 1.408(3) 0.907(3) 0.121(17) Uani 0.137(3) 1 d D U P E 4
H45G H -0.250655 1.424046 0.870345 0.146 Uiso 0.137(3) 1 calc R U P E 4
H45H H -0.236115 1.446160 0.938129 0.146 Uiso 0.137(3) 1 calc R U P E 4
C46D C -0.221(3) 1.299(3) 0.920(2) 0.082(4) Uani 0.137(3) 1 d D U P E 4
H46M H -0.204716 1.263065 0.887979 0.122 Uiso 0.137(3) 1 calc R U P E 4
H46N H -0.276180 1.281671 0.925617 0.122 Uiso 0.137(3) 1 calc R U P E 4
H46O H -0.183198 1.284400 0.955109 0.122 Uiso 0.137(3) 1 calc R U P E 4
O6D O -0.1295(9) 1.4260(12) 0.9046(7) 0.045(4) Uani 0.137(3) 1 d D . P E 4
H6D H -0.117732 1.482094 0.914865 0.068 Uiso 0.137(3) 1 calc R U P E 4
C43 C -0.0602(3) 1.4392(3) 1.1314(2) 0.0835(13) Uani 1 1 d D . . . .
H43A H -0.096920 1.383345 1.126748 0.100 Uiso 0.201(6) 1 calc R U P F 1
H43B H -0.090974 1.496861 1.139282 0.100 Uiso 0.201(6) 1 calc R U P F 1
H43C H -0.065331 1.508205 1.123391 0.100 Uiso 0.799(6) 1 calc R U P F 2
H43D H -0.051368 1.407046 1.095430 0.100 Uiso 0.799(6) 1 calc R U P F 2
C44 C 0.0104(3) 1.4237(3) 1.1737(2) 0.0803(13) Uani 1 1 d D . . . .
H44A H 0.015067 1.355777 1.183091 0.120 Uiso 1 1 calc R U . . .
H44B H 0.004674 1.460008 1.208419 0.120 Uiso 1 1 calc R U . . .
H44C H 0.059297 1.444726 1.158414 0.120 Uiso 1 1 calc R U . . .
O5A O -0.0165(9) 1.4512(13) 1.0846(6) 0.087(6) Uani 0.201(6) 1 d D . P F 1
H5A H 0.031468 1.467989 1.096780 0.130 Uiso 0.201(6) 1 calc R U P F 1
O5B O -0.13526(19) 1.4055(2) 1.14781(16) 0.0708(12) Uani 0.799(6) 1 d D . P F 2
H5B H -0.168435 1.450797 1.146846 0.106 Uiso 0.799(6) 1 calc R U P F 2
O8A O -0.2838(6) 0.5239(7) 0.8732(5) 0.095(3) Uani 0.346(3) 1 d D . P G 1
H8A H -0.279743 0.583487 0.874012 0.142 Uiso 0.346(3) 1 calc R U P G 1
C50A C -0.4142(16) 0.5782(18) 0.8345(17) 0.136(12) Uani 0.346(3) 1 d D . P G 1
H50A H -0.402974 0.606202 0.798392 0.203 Uiso 0.346(3) 1 calc R U P G 1
H50B H -0.404050 0.625674 0.865168 0.203 Uiso 0.346(3) 1 calc R U P G 1
H50C H -0.471124 0.557675 0.830518 0.203 Uiso 0.346(3) 1 calc R U P G 1
C49A C -0.3624(11) 0.4984(11) 0.8484(8) 0.095(3) Uani 0.346(3) 1 d D . P G 1
H49A H -0.386700 0.456687 0.875251 0.114 Uiso 0.346(3) 1 calc R U P G 1
H49B H -0.358966 0.461428 0.813041 0.114 Uiso 0.346(3) 1 calc R U P G 1
O7A O -0.2880(2) 0.6109(3) 0.9834(2) 0.0815(15) Uani 0.750(6) 1 d D . P H 1
H7A H -0.294695 0.567861 0.958450 0.122 Uiso 0.750(6) 1 calc R U P H 1
C47A C -0.2159(4) 0.5956(9) 1.0192(4) 0.072(2) Uani 0.750(6) 1 d D . P H 1
H47A H -0.213941 0.529374 1.033669 0.086 Uiso 0.750(6) 1 calc R U P H 1
H47B H -0.212151 0.639168 1.052530 0.086 Uiso 0.750(6) 1 calc R U P H 1
C48A C -0.1462(4) 0.6130(6) 0.9867(4) 0.0749(17) Uani 0.750(6) 1 d D . P H 1
H48A H -0.152953 0.574033 0.951836 0.112 Uiso 0.750(6) 1 calc R U P H 1
H48B H -0.095025 0.595948 1.010625 0.112 Uiso 0.750(6) 1 calc R U P H 1
H48C H -0.144854 0.680420 0.976195 0.112 Uiso 0.750(6) 1 calc R U P H 1
O8B O -0.3401(6) 0.6040(7) 0.9170(5) 0.065(3) Uani 0.261(3) 1 d D . P I 2
H8B H -0.330979 0.659207 0.930003 0.097 Uiso 0.261(3) 1 calc R U P I 2
C49B C -0.381(2) 0.610(2) 0.8595(13) 0.088(10) Uani 0.261(3) 1 d D . P I 2
H49C H -0.425202 0.657577 0.858629 0.106 Uiso 0.261(3) 1 calc R U P I 2
H49D H -0.342296 0.633471 0.834835 0.106 Uiso 0.261(3) 1 calc R U P I 2
C50B C -0.4162(14) 0.5249(19) 0.8350(12) 0.078(6) Uani 0.261(3) 1 d D . P I 2
H50D H -0.435438 0.535327 0.794192 0.118 Uiso 0.261(3) 1 calc R U P I 2
H50E H -0.462152 0.506251 0.854462 0.118 Uiso 0.261(3) 1 calc R U P I 2
H50F H -0.375224 0.474193 0.839199 0.118 Uiso 0.261(3) 1 calc R U P I 2
O7B O -0.1773(8) 0.5553(9) 0.9301(5) 0.083(5) Uani 0.250(6) 1 d D . P H 2
H7B H -0.171359 0.496015 0.929085 0.125 Uiso 0.250(6) 1 calc R U P H 2
C47B C -0.1255(13) 0.594(2) 0.9813(12) 0.0749(17) Uani 0.250(6) 1 d D . P H 2
H47C H -0.109879 0.661098 0.975580 0.090 Uiso 0.250(6) 1 calc R U P H 2
H47D H -0.075951 0.555344 0.992184 0.090 Uiso 0.250(6) 1 calc R U P H 2
C48B C -0.1900(18) 0.585(3) 1.0291(13) 0.072(2) Uani 0.250(6) 1 d D . P H 2
H48D H -0.244870 0.602116 1.010946 0.107 Uiso 0.250(6) 1 calc R U P H 2
H48E H -0.172933 0.628038 1.061233 0.107 Uiso 0.250(6) 1 calc R U P H 2
H48F H -0.189999 0.519351 1.043121 0.107 Uiso 0.250(6) 1 calc R U P H 2
O8C O -0.3522(6) 0.5209(6) 0.9032(4) 0.099(3) Uani 0.393(3) 1 d D . P J 3
H8C H -0.317924 0.481073 0.894940 0.148 Uiso 0.393(3) 1 calc R U P J 3
C49C C -0.3715(16) 0.5857(15) 0.8566(9) 0.086(8) Uani 0.393(3) 1 d D . P J 3
H49E H -0.320135 0.612690 0.846805 0.103 Uiso 0.393(3) 1 calc R U P J 3
H49F H -0.403539 0.638911 0.869527 0.103 Uiso 0.393(3) 1 calc R U P J 3
C50C C -0.4185(9) 0.5438(13) 0.8032(7) 0.078(4) Uani 0.393(3) 1 d D . P J 3
H50G H -0.428559 0.593200 0.773669 0.118 Uiso 0.393(3) 1 calc R U P J 3
H50H H -0.470594 0.519021 0.811834 0.118 Uiso 0.393(3) 1 calc R U P J 3
H50I H -0.386996 0.492015 0.789280 0.118 Uiso 0.393(3) 1 calc R U P J 3
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
N10 Co1 N11 87.33(7) . . ?
N13 Co1 N10 100.47(7) . . ?
N13 Co1 N11 82.84(7) . . ?
N12 Co1 N10 82.50(7) . . ?
N12 Co1 N11 100.38(7) . . ?
N12 Co1 N13 175.77(7) . . ?
N8 Co1 N10 173.31(8) 3_477 . ?
N8 Co1 N11 89.51(7) 3_477 . ?
N8 Co1 N13 84.96(7) 3_477 . ?
N8 Co1 N12 92.29(7) 3_477 . ?
N8 Co1 N7 93.93(7) 3_477 . ?
N7 Co1 N10 89.86(7) . . ?
N7 Co1 N11 173.04(7) . . ?
N7 Co1 N13 91.42(8) . . ?
N7 Co1 N12 85.55(7) . . ?
N2 Fe1 N3 85.26(7) . . ?
N1 Fe1 N2 88.34(8) . . ?
N1 Fe1 N3 88.43(8) . . ?
C11 Fe1 N2 179.11(8) . . ?
C11 Fe1 N1 91.85(8) . . ?
C11 Fe1 N3 93.87(8) . . ?
C11 Fe1 C12 87.71(9) . . ?
C10 Fe1 N2 94.19(8) . . ?
C10 Fe1 N1 91.07(8) . . ?
C10 Fe1 N3 179.27(9) . . ?
C10 Fe1 C11 86.67(8) . . ?
C10 Fe1 C12 89.35(9) . . ?
C12 Fe1 N2 92.09(9) . . ?
C12 Fe1 N1 179.38(9) . . ?
C12 Fe1 N3 91.16(9) . . ?
C27 N10 Co1 112.16(13) . . ?
C13 N10 Co1 106.01(12) . . ?
C13 N10 C27 111.69(16) . . ?
C15 N10 Co1 107.28(12) . . ?
C15 N10 C27 110.88(17) . . ?
C15 N10 C13 108.58(17) . . ?
C14 N11 Co1 106.17(12) . . ?
C14 N11 C35 111.91(16) . . ?
C21 N11 Co1 107.49(12) . . ?
C21 N11 C14 107.70(16) . . ?
C21 N11 C35 109.51(16) . . ?
C35 N11 Co1 113.77(12) . . ?
C22 N13 Co1 114.44(14) . . ?
C22 N13 C26 118.55(19) . . ?
C26 N13 Co1 125.85(15) . . ?
C16 N12 Co1 114.34(15) . . ?
C16 N12 C20 119.16(19) . . ?
C20 N12 Co1 125.30(15) . . ?
C11 N8 Co1 174.25(17) . 3_477 ?
N2 N5 B1 118.21(19) . . ?
C6 N5 N2 108.9(2) . . ?
C6 N5 B1 132.6(2) . . ?
N5 N2 Fe1 120.19(14) . . ?
C4 N2 Fe1 132.92(18) . . ?
C4 N2 N5 106.65(19) . . ?
N1 N4 B1 118.5(2) . . ?
C3 N4 N1 109.6(2) . . ?
C3 N4 B1 131.9(2) . . ?
N4 N1 Fe1 120.19(15) . . ?
C1 N1 Fe1 133.13(16) . . ?
C1 N1 N4 106.67(19) . . ?
N3 N6 B1 118.41(19) . . ?
C9 N6 N3 109.2(2) . . ?
C9 N6 B1 131.8(3) . . ?
N6 N3 Fe1 119.73(16) . . ?
C7 N3 Fe1 133.23(19) . . ?
C7 N3 N6 106.9(2) . . ?
C10 N7 Co1 176.64(18) . . ?
C33 C28 C29 118.4(2) . . ?
C33 C28 C27 119.7(2) . . ?
C29 C28 C27 121.7(2) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.7(2) . . ?
C31 C32 H32 119.1 . . ?
C32 C31 C30 117.5(2) . . ?
C32 C31 C34 121.3(2) . . ?
C30 C31 C34 121.2(2) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.6(2) . . ?
C29 C30 H30 119.2 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
N10 C27 C28 116.72(18) . . ?
N10 C27 H27A 108.1 . . ?
N10 C27 H27B 108.1 . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
N10 C13 H13A 110.2 . . ?
N10 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 N10 107.48(17) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
N11 C14 C13 107.69(16) . . ?
N11 C14 H14A 110.2 . . ?
N11 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N11 C21 H21A 109.9 . . ?
N11 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 N11 109.15(17) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
N11 C35 H35A 108.7 . . ?
N11 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 N11 114.36(16) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
N10 C15 H15A 109.9 . . ?
N10 C15 H15B 109.9 . . ?
N10 C15 C16 109.09(17) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
N13 C22 C21 115.37(18) . . ?
N13 C22 C23 121.9(2) . . ?
C23 C22 C21 122.4(2) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(2) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.4 . . ?
N13 C26 C25 121.9(2) . . ?
N13 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
N12 C16 C15 115.20(19) . . ?
N12 C16 C17 121.5(2) . . ?
C17 C16 C15 123.1(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 H19 120.5 . . ?
N12 C20 C19 121.7(2) . . ?
N12 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C36 C35 118.9(2) . . ?
C37 C36 C41 118.4(2) . . ?
C41 C36 C35 122.7(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.9(2) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C40 118.1(2) . . ?
C38 C39 C42 119.8(3) . . ?
C40 C39 C42 122.1(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C11 Fe1 176.79(19) . . ?
N5 C6 H6 125.5 . . ?
N5 C6 C5 109.1(2) . . ?
C5 C6 H6 125.5 . . ?
C6 C5 H5 127.5 . . ?
C6 C5 C4 105.0(2) . . ?
C4 C5 H5 127.5 . . ?
N2 C4 C5 110.4(3) . . ?
N2 C4 H4 124.8 . . ?
C5 C4 H4 124.8 . . ?
N1 C1 H1 124.8 . . ?
N1 C1 C2 110.3(2) . . ?
C2 C1 H1 124.8 . . ?
C1 C2 H2 127.6 . . ?
C3 C2 C1 104.9(2) . . ?
C3 C2 H2 127.6 . . ?
N4 C3 C2 108.5(2) . . ?
N4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
N6 C9 H9 125.8 . . ?
N6 C9 C8 108.5(3) . . ?
C8 C9 H9 125.8 . . ?
C9 C8 H8 127.3 . . ?
C9 C8 C7 105.4(3) . . ?
C7 C8 H8 127.3 . . ?
N3 C7 C8 109.9(3) . . ?
N3 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
N7 C10 Fe1 176.35(19) . . ?
N9 C12 Fe1 176.9(2) . . ?
N5 B1 H1A 111.4 . . ?
N4 B1 N5 108.0(2) . . ?
N4 B1 N6 108.1(2) . . ?
N4 B1 H1A 111.4 . . ?
N6 B1 N5 106.5(2) . . ?
N6 B1 H1A 111.4 . . ?
O1 Cl1 O4A 108.26(18) . . ?
O1 Cl1 O2A 107.51(15) . . ?
O1 Cl1 O2B 93.2(5) . . ?
O1 Cl1 O3B 109.2(9) . . ?
O3A Cl1 O1 111.86(17) . . ?
O3A Cl1 O4A 108.9(2) . . ?
O3A Cl1 O2A 113.4(2) . . ?
O2A Cl1 O4A 106.7(2) . . ?
O4B Cl1 O1 129.6(7) . . ?
O4B Cl1 O2B 100.8(10) . . ?
O4B Cl1 O3B 116.8(10) . . ?
O3B Cl1 O2B 96.5(8) . . ?
H45A C45A H45B 107.0 . . ?
C46A C45A H45A 107.5 . . ?
C46A C45A H45B 107.5 . . ?
O6A C45A H45A 107.5 . . ?
O6A C45A H45B 107.5 . . ?
O6A C45A C46A 119(3) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A O6A H6A 109.5 . . ?
H45C C45B H45D 108.4 . . ?
C46B C45B H45C 110.0 . . ?
C46B C45B H45D 110.0 . . ?
O6B C45B H45C 110.0 . . ?
O6B C45B H45D 110.0 . . ?
O6B C45B C46B 108.6(18) . . ?
C45B C46B H46G 109.5 . . ?
C45B C46B H46H 109.5 . . ?
C45B C46B H46I 109.5 . . ?
H46G C46B H46H 109.5 . . ?
H46G C46B H46I 109.5 . . ?
H46H C46B H46I 109.5 . . ?
C45B O6B H6B 109.5 . . ?
H45E C45C H45F 107.5 . . ?
C46C C45C H45E 108.5 . . ?
C46C C45C H45F 108.5 . . ?
O6C C45C H45E 108.5 . . ?
O6C C45C H45F 108.5 . . ?
O6C C45C C46C 115(3) . . ?
C45C C46C H46J 109.5 . . ?
C45C C46C H46K 109.5 . . ?
C45C C46C H46L 109.5 . . ?
H46J C46C H46K 109.5 . . ?
H46J C46C H46L 109.5 . . ?
H46K C46C H46L 109.5 . . ?
C45C O6C H6C 109.5 . . ?
H45G C45D H45H 109.0 . . ?
C46D C45D H45G 111.0 . . ?
C46D C45D H45H 111.0 . . ?
O6D C45D H45G 111.0 . . ?
O6D C45D H45H 111.0 . . ?
O6D C45D C46D 104(3) . . ?
C45D C46D H46M 109.5 . . ?
C45D C46D H46N 109.5 . . ?
C45D C46D H46O 109.5 . . ?
H46M C46D H46N 109.5 . . ?
H46M C46D H46O 109.5 . . ?
H46N C46D H46O 109.5 . . ?
C45D O6D H6D 109.5 . . ?
H43A C43 H43B 110.1 . . ?
H43C C43 H43D 107.6 . . ?
C44 C43 H43A 112.6 . . ?
C44 C43 H43B 112.6 . . ?
C44 C43 H43C 108.6 . . ?
C44 C43 H43D 108.6 . . ?
O5A C43 H43A 112.6 . . ?
O5A C43 H43B 112.6 . . ?
O5A C43 C44 95.8(7) . . ?
O5B C43 H43C 108.6 . . ?
O5B C43 H43D 108.6 . . ?
O5B C43 C44 114.5(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 O5A H5A 109.5 . . ?
C43 O5B H5B 109.5 . . ?
C49A O8A H8A 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
O8A C49A C50A 113.0(14) . . ?
O8A C49A H49A 109.0 . . ?
O8A C49A H49B 109.0 . . ?
C50A C49A H49A 109.0 . . ?
C50A C49A H49B 109.0 . . ?
H49A C49A H49B 107.8 . . ?
C47A O7A H7A 109.5 . . ?
O7A C47A H47A 109.9 . . ?
O7A C47A H47B 109.9 . . ?
O7A C47A C48A 109.0(7) . . ?
H47A C47A H47B 108.3 . . ?
C48A C47A H47A 109.9 . . ?
C48A C47A H47B 109.9 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C49B O8B H8B 109.5 . . ?
O8B C49B H49C 108.0 . . ?
O8B C49B H49D 108.0 . . ?
H49C C49B H49D 107.3 . . ?
C50B C49B O8B 117(3) . . ?
C50B C49B H49C 108.0 . . ?
C50B C49B H49D 108.0 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C47B O7B H7B 109.5 . . ?
O7B C47B H47C 111.8 . . ?
O7B C47B H47D 111.8 . . ?
O7B C47B C48B 99.7(19) . . ?
H47C C47B H47D 109.6 . . ?
C48B C47B H47C 111.8 . . ?
C48B C47B H47D 111.8 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C49C O8C H8C 109.5 . . ?
O8C C49C H49E 108.5 . . ?
O8C C49C H49F 108.5 . . ?
O8C C49C C50C 115.3(17) . . ?
H49E C49C H49F 107.5 . . ?
C50C C49C H49E 108.5 . . ?
C50C C49C H49F 108.5 . . ?
C49C C50C H50G 109.5 . . ?
C49C C50C H50H 109.5 . . ?
C49C C50C H50I 109.5 . . ?
H50G C50C H50H 109.5 . . ?
H50G C50C H50I 109.5 . . ?
H50H C50C H50I 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
Co1 N10 1.9951(17) . ?
Co1 N11 1.9966(17) . ?
Co1 N13 1.9575(18) . ?
Co1 N12 1.9511(18) . ?
Co1 N8 1.8834(17) 3_477 ?
Co1 N7 1.8839(18) . ?
Fe1 N2 2.0012(18) . ?
Fe1 N1 1.9939(19) . ?
Fe1 N3 2.0122(18) . ?
Fe1 C11 1.864(2) . ?
Fe1 C10 1.861(2) . ?
Fe1 C12 1.905(2) . ?
N10 C27 1.504(3) . ?
N10 C13 1.503(3) . ?
N10 C15 1.492(3) . ?
N11 C14 1.498(3) . ?
N11 C21 1.498(3) . ?
N11 C35 1.512(3) . ?
N13 C22 1.348(3) . ?
N13 C26 1.354(3) . ?
N12 C16 1.346(3) . ?
N12 C20 1.353(3) . ?
N8 C11 1.152(3) . ?
N5 N2 1.362(3) . ?
N5 C6 1.348(3) . ?
N5 B1 1.540(4) . ?
N2 C4 1.334(3) . ?
N4 N1 1.362(3) . ?
N4 C3 1.343(4) . ?
N4 B1 1.533(4) . ?
N1 C1 1.337(3) . ?
N6 N3 1.364(3) . ?
N6 C9 1.355(3) . ?
N6 B1 1.533(4) . ?
N3 C7 1.335(3) . ?
N7 C10 1.163(3) . ?
N9 C12 1.162(3) . ?
C28 C33 1.391(3) . ?
C28 C29 1.392(3) . ?
C28 C27 1.512(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(3) . ?
C31 C30 1.389(3) . ?
C31 C34 1.502(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.502(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.497(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.509(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.497(3) . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.390(3) . ?
C36 C41 1.390(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(4) . ?
C39 C40 1.391(4) . ?
C39 C42 1.513(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(3) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.362(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.367(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.396(4) . ?
C7 H7 0.9500 . ?
B1 H1A 1.0000 . ?
Cl1 O1 1.422(2) . ?
Cl1 O3A 1.409(3) . ?
Cl1 O4A 1.454(3) . ?
Cl1 O2A 1.437(3) . ?
Cl1 O2B 1.670(16) . ?
Cl1 O4B 1.276(15) . ?
Cl1 O3B 1.457(16) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.45(4) . ?
C45A O6A 1.41(3) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
O6A H6A 0.8400 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.53(3) . ?
C45B O6B 1.44(2) . ?
C46B H46G 0.9800 . ?
C46B H46H 0.9800 . ?
C46B H46I 0.9800 . ?
O6B H6B 0.8400 . ?
C45C H45E 0.9900 . ?
C45C H45F 0.9900 . ?
C45C C46C 1.52(3) . ?
C45C O6C 1.34(3) . ?
C46C H46J 0.9800 . ?
C46C H46K 0.9800 . ?
C46C H46L 0.9800 . ?
O6C H6C 0.8400 . ?
C45D H45G 0.9900 . ?
C45D H45H 0.9900 . ?
C45D C46D 1.57(4) . ?
C45D O6D 1.48(3) . ?
C46D H46M 0.9800 . ?
C46D H46N 0.9800 . ?
C46D H46O 0.9800 . ?
O6D H6D 0.8400 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.442(6) . ?
C43 O5A 1.414(14) . ?
C43 O5B 1.436(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O5A H5A 0.8400 . ?
O5B H5B 0.8400 . ?
O8A H8A 0.8400 . ?
O8A C49A 1.397(19) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C50A C49A 1.42(3) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
O7A H7A 0.8400 . ?
O7A C47A 1.381(8) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.497(10) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
O8B H8B 0.8400 . ?
O8B C49B 1.43(3) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.41(3) . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
O7B H7B 0.8400 . ?
O7B C47B 1.48(3) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.66(3) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
O8C H8C 0.8400 . ?
O8C C49C 1.43(2) . ?
C49C H49E 0.9900 . ?
C49C H49F 0.9900 . ?
C49C C50C 1.50(3) . ?
C50C H50G 0.9800 . ?
C50C H50H 0.9800 . ?
C50C H50I 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
Co1 N10 C27 C28 -176.84(15) . . . . ?
Co1 N10 C13 C14 41.60(18) . . . . ?
Co1 N10 C15 C16 33.9(2) . . . . ?
Co1 N11 C14 C13 41.18(18) . . . . ?
Co1 N11 C21 C22 33.42(18) . . . . ?
Co1 N11 C35 C36 -176.00(14) . . . . ?
Co1 N13 C22 C21 -3.1(2) . . . . ?
Co1 N13 C22 C23 170.94(17) . . . . ?
Co1 N13 C26 C25 -167.28(16) . . . . ?
Co1 N12 C16 C15 -5.9(2) . . . . ?
Co1 N12 C16 C17 169.86(19) . . . . ?
Co1 N12 C20 C19 -167.06(18) . . . . ?
Fe1 N2 C4 C5 174.08(18) . . . . ?
Fe1 N1 C1 C2 178.7(2) . . . . ?
Fe1 N3 C7 C8 -176.64(17) . . . . ?
N10 C13 C14 N11 -55.8(2) . . . . ?
N10 C15 C16 N12 -19.2(3) . . . . ?
N10 C15 C16 C17 165.0(2) . . . . ?
N11 C21 C22 N13 -20.7(2) . . . . ?
N11 C21 C22 C23 165.30(19) . . . . ?
N11 C35 C36 C37 100.8(2) . . . . ?
N11 C35 C36 C41 -79.1(3) . . . . ?
N13 C22 C23 C24 -3.5(3) . . . . ?
N12 C16 C17 C18 -2.3(4) . . . . ?
N5 N2 C4 C5 -0.2(3) . . . . ?
N5 C6 C5 C4 0.4(3) . . . . ?
N2 N5 C6 C5 -0.6(3) . . . . ?
N2 N5 B1 N4 57.4(3) . . . . ?
N2 N5 B1 N6 -58.4(3) . . . . ?
N4 N1 C1 C2 0.3(3) . . . . ?
N1 N4 C3 C2 0.0(4) . . . . ?
N1 N4 B1 N5 -58.3(3) . . . . ?
N1 N4 B1 N6 56.5(3) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N6 N3 C7 C8 -0.6(3) . . . . ?
N6 C9 C8 C7 -0.4(3) . . . . ?
N3 N6 C9 C8 0.0(3) . . . . ?
N3 N6 B1 N5 55.8(3) . . . . ?
N3 N6 B1 N4 -60.0(3) . . . . ?
C28 C33 C32 C31 0.2(4) . . . . ?
C33 C28 C29 C30 -0.8(4) . . . . ?
C33 C28 C27 N10 101.9(3) . . . . ?
C33 C32 C31 C30 -0.1(4) . . . . ?
C33 C32 C31 C34 -178.5(2) . . . . ?
C32 C31 C30 C29 -0.4(4) . . . . ?
C31 C30 C29 C28 0.8(4) . . . . ?
C29 C28 C33 C32 0.3(4) . . . . ?
C29 C28 C27 N10 -82.6(3) . . . . ?
C27 N10 C13 C14 -80.8(2) . . . . ?
C27 N10 C15 C16 156.68(17) . . . . ?
C27 C28 C33 C32 176.0(2) . . . . ?
C27 C28 C29 C30 -176.4(2) . . . . ?
C13 N10 C27 C28 -58.0(2) . . . . ?
C13 N10 C15 C16 -80.3(2) . . . . ?
C14 N11 C21 C22 -80.61(19) . . . . ?
C14 N11 C35 C36 -55.6(2) . . . . ?
C21 N11 C14 C13 156.08(17) . . . . ?
C21 N11 C35 C36 63.7(2) . . . . ?
C21 C22 C23 C24 170.2(2) . . . . ?
C35 N11 C14 C13 -83.5(2) . . . . ?
C35 N11 C21 C22 157.47(16) . . . . ?
C35 C36 C37 C38 -177.4(2) . . . . ?
C35 C36 C41 C40 177.3(2) . . . . ?
C15 N10 C27 C28 63.2(2) . . . . ?
C15 N10 C13 C14 156.58(17) . . . . ?
C15 C16 C17 C18 173.2(2) . . . . ?
C22 N13 C26 C25 -0.3(3) . . . . ?
C22 C23 C24 C25 2.2(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 N13 -0.9(3) . . . . ?
C26 N13 C22 C21 -171.56(18) . . . . ?
C26 N13 C22 C23 2.5(3) . . . . ?
C16 N12 C20 C19 -0.3(3) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 N12 -0.5(4) . . . . ?
C20 N12 C16 C15 -174.12(19) . . . . ?
C20 N12 C16 C17 1.7(3) . . . . ?
C34 C31 C30 C29 178.0(3) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C37 C36 C41 C40 -2.6(3) . . . . ?
C37 C38 C39 C40 -2.1(4) . . . . ?
C37 C38 C39 C42 177.9(2) . . . . ?
C38 C39 C40 C41 2.0(4) . . . . ?
C39 C40 C41 C36 0.3(4) . . . . ?
C41 C36 C37 C38 2.5(3) . . . . ?
C42 C39 C40 C41 -178.0(2) . . . . ?
C6 N5 N2 Fe1 -174.69(17) . . . . ?
C6 N5 N2 C4 0.5(3) . . . . ?
C6 N5 B1 N4 -130.0(3) . . . . ?
C6 N5 B1 N6 114.1(3) . . . . ?
C6 C5 C4 N2 -0.1(3) . . . . ?
C1 C2 C3 N4 0.2(4) . . . . ?
C3 N4 N1 Fe1 -178.8(2) . . . . ?
C3 N4 N1 C1 -0.1(3) . . . . ?
C3 N4 B1 N5 122.3(3) . . . . ?
C3 N4 B1 N6 -122.9(3) . . . . ?
C9 N6 N3 Fe1 177.03(16) . . . . ?
C9 N6 N3 C7 0.4(3) . . . . ?
C9 N6 B1 N5 -114.6(3) . . . . ?
C9 N6 B1 N4 129.6(3) . . . . ?
C9 C8 C7 N3 0.6(3) . . . . ?
B1 N5 N2 Fe1 -0.5(3) . . . . ?
B1 N5 N2 C4 174.7(2) . . . . ?
B1 N5 C6 C5 -173.6(3) . . . . ?
B1 N4 N1 Fe1 1.7(3) . . . . ?
B1 N4 N1 C1 -179.6(2) . . . . ?
B1 N4 C3 C2 179.4(3) . . . . ?
B1 N6 N3 Fe1 4.6(3) . . . . ?
B1 N6 N3 C7 -172.0(2) . . . . ?
B1 N6 C9 C8 171.0(3) . . . . ?
