#------------------------------------------------------------------------------
#$Date: 2020-02-04 21:59:36 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/54/7125447.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_7125447
loop_
_publ_author_name
'Sun, Xiao-Peng'
'Tang, Zheng'
'Yao, Zi-Shuo'
'Tao, Jun'
_publ_section_title
;
 A homochiral 3D framework of mechanically interlocked 1D loops with
 solvent-dependent spin-state switching behaviors.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1039/c9cc09063k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C78 H62 B2 Fe N6 O8'
_chemical_formula_sum            'C78 H62 B2 Fe N6 O8'
_chemical_formula_weight         1288.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-15 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.814(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.9544(10)
_cell_length_b                   16.4618(5)
_cell_length_c                   17.8159(5)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    100
_cell_measurement_theta_max      49.95
_cell_measurement_theta_min      2.86
_cell_volume                     9060.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.71
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21892
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        50.626
_diffrn_reflns_theta_max         50.626
_diffrn_reflns_theta_min         2.861
_diffrn_source_type              Microfocus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.8577.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 1402 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.091(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1064P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.848
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                5183
_reflns_number_total             8855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09063k2.cif
_cod_data_source_block           1CH3CN_100K
_cod_depositor_comments
'Adding full bibliography for 7125447--7125452.cif.'
_cod_database_code               7125447
_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.
;
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.835
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O5-C49
 1.45 with sigma of 0.01
 B2-C2
 1.6 with sigma of 0.02
 C1-B1
 1.6 with sigma of 0.02
 O8B-C77
 1.45 with sigma of 0.02
 O8A-C77
 1.45 with sigma of 0.02
 O6B-C76
 1.5 with sigma of 0.02
 O6A-C76
 1.5 with sigma of 0.02
 O8A-C78A
 1.45 with sigma of 0.02
 O8B-C78B
 1.45 with sigma of 0.02
 C78A-C77
 2.3 with sigma of 0.02
 C78B-C77
 2.3 with sigma of 0.04
3. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C75, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C76, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(O8B)=Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(1)
 Sof(O8A)=Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(1)
 Fixed Sof: H75A(0.35) H75B(0.35) H75C(0.65) H75D(0.65) H76A(0.35) H76B(0.35)
 H76C(0.35) H76D(0.65) H76E(0.65) H76F(0.65) H77A(0.7) H77B(0.7) H77C(0.3)
 H77D(0.3) O6A(0.35) O6B(0.65)
 Fixed Uiso: C78A(0.26017) C78B(0.26947)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C75(H75C,H75D), C77(H77A,
 H77B), C77(H77C,H77D)
5.b Me refined with riding coordinates:
 C76(H76A,H76B,H76C), C76(H76D,H76E,H76F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45),
 C47(H47), C48(H48), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C61(H61),
  C62(H62), C67(H67), C68(H68), C69(H69), C70(H70)
5.d Idealised Me refined as rotating group:
 B2(H2A,H2B,H2C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), B1(H1A,H1B,H1C),
 C78A(H78A,H78B,H78C), C78B(H78D,H78E,H78F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 668.0 electrons were found in a volume of 2944.9Å^3 in 1-CH³CN-100K void. This is consistent with the presence of 7.5[CH3CN ] per formula unit which account for 660.0 electrons.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
B2 B 0.1803(8) 0.3764(15) 0.2846(11) 0.161(10) Uani 1 1 d D . . . .
H2A H 0.154371 0.367721 0.242053 0.241 Uiso 1 1 calc GR . . . .
H2B H 0.171796 0.386309 0.332874 0.241 Uiso 1 1 calc GR . . . .
H2C H 0.198760 0.328000 0.290650 0.241 Uiso 1 1 calc GR . . . .
C1 C 0.3119(6) 0.7582(13) 0.2516(9) 0.127(6) Uani 1 1 d D . . . .
C2 C 0.2059(5) 0.4517(10) 0.2657(7) 0.094(4) Uani 1 1 d D . . . .
C3 C 0.2056(5) 0.7450(10) 0.2789(7) 0.105(5) Uani 1 1 d . . . . .
H3 H 0.230531 0.759813 0.318332 0.127 Uiso 1 1 calc R . . . .
C4 C 0.1711(5) 0.7938(11) 0.2637(7) 0.109(5) Uani 1 1 d . . . . .
H4 H 0.171598 0.842882 0.292058 0.130 Uiso 1 1 calc R . . . .
C5 C 0.1353(5) 0.7729(14) 0.2075(9) 0.120(6) Uani 1 1 d . . . . .
C6 C 0.1362(5) 0.6987(12) 0.1676(8) 0.113(5) Uani 1 1 d . . . . .
H6 H 0.111663 0.682518 0.127988 0.135 Uiso 1 1 calc R . . . .
C7 C 0.1705(5) 0.6527(11) 0.1848(8) 0.117(5) Uani 1 1 d . . . . .
H7 H 0.169977 0.602723 0.157847 0.141 Uiso 1 1 calc R . . . .
C8 C 0.0994(7) 0.8254(12) 0.1915(8) 0.147(7) Uani 1 1 d . U . . .
C9 C 0.0648(6) 0.8650(12) 0.1729(8) 0.130(6) Uani 1 1 d . U . . .
C10 C 0.0240(4) 0.9058(12) 0.1444(8) 0.102(5) Uani 1 1 d . . . . .
C11 C 0.0187(5) 0.9840(12) 0.1681(8) 0.113(5) Uani 1 1 d . . . . .
H11 H 0.042018 1.008944 0.204768 0.135 Uiso 1 1 calc R . . . .
C12 C -0.0190(4) 1.0276(9) 0.1409(7) 0.083(3) Uani 1 1 d . . . . .
C13 C -0.0269(4) 1.1050(12) 0.1661(8) 0.116(5) Uani 1 1 d . . . . .
H13 H -0.005624 1.128244 0.207750 0.139 Uiso 1 1 calc R . . . .
C14 C -0.0623(4) 1.1487(9) 0.1356(7) 0.097(4) Uani 1 1 d . . . . .
H14 H -0.065233 1.203036 0.151619 0.117 Uiso 1 1 calc R . . . .
C15 C -0.0964(4) 1.1094(10) 0.0766(7) 0.094(4) Uani 1 1 d . . . . .
C16 C -0.0926(4) 1.0304(7) 0.0537(6) 0.079(3) Uani 1 1 d . . . . .
C17 C -0.0548(4) 0.9879(8) 0.0856(6) 0.079(3) Uani 1 1 d . . . . .
C18 C -0.0474(5) 0.9089(11) 0.0616(7) 0.113(5) Uani 1 1 d . . . . .
H18 H -0.069988 0.882236 0.024801 0.136 Uiso 1 1 calc R . . . .
C19 C -0.0103(5) 0.8704(10) 0.0883(7) 0.104(4) Uani 1 1 d . . . . .
H19 H -0.006652 0.817667 0.069207 0.125 Uiso 1 1 calc R . . . .
C20 C -0.1304(4) 0.9923(8) 0.0012(6) 0.086(3) Uani 1 1 d . . . . .
C21 C -0.1536(4) 0.9345(7) 0.0280(7) 0.076(3) Uani 1 1 d . . . . .
C22 C -0.1911(5) 0.8980(8) -0.0204(8) 0.103(4) Uani 1 1 d . . . . .
H22 H -0.206768 0.859225 0.001002 0.123 Uiso 1 1 calc R . . . .
C23 C -0.2054(5) 0.9180(9) -0.0997(6) 0.101(4) Uani 1 1 d . . . . .
H23 H -0.230242 0.892944 -0.132412 0.121 Uiso 1 1 calc R . . . .
C24 C -0.1820(5) 0.9754(9) -0.1279(6) 0.090(4) Uani 1 1 d . . . . .
C25 C -0.1949(5) 0.9961(9) -0.2094(8) 0.104(4) Uani 1 1 d . . . . .
H25 H -0.220576 0.973767 -0.242135 0.125 Uiso 1 1 calc R . . . .
C26 C -0.1693(5) 1.0491(10) -0.2392(6) 0.101(4) Uani 1 1 d . . . . .
C27 C -0.1299(4) 1.0824(8) -0.1909(6) 0.091(4) Uani 1 1 d . . . . .
H27 H -0.112308 1.117572 -0.212033 0.110 Uiso 1 1 calc R . . . .
C28 C -0.1185(4) 1.0623(9) -0.1143(7) 0.093(4) Uani 1 1 d . . . . .
H28 H -0.092528 1.084340 -0.082474 0.112 Uiso 1 1 calc R . . . .
C29 C -0.1428(4) 1.0117(8) -0.0806(5) 0.079(3) Uani 1 1 d . . . . .
C30 C -0.1839(5) 1.0739(10) -0.3189(9) 0.125(5) Uani 1 1 d . . . . .
C31 C -0.1969(4) 1.0868(9) -0.3887(9) 0.109(4) Uani 1 1 d . . . . .
C32 C -0.2065(4) 1.0997(10) -0.4691(6) 0.093(4) Uani 1 1 d . . . . .
C33 C -0.1779(4) 1.1226(8) -0.5100(7) 0.092(4) Uani 1 1 d . . . . .
H33 H -0.149141 1.135344 -0.482321 0.111 Uiso 1 1 calc R . . . .
C34 C -0.1886(4) 1.1280(8) -0.5882(7) 0.094(4) Uani 1 1 d . . . . .
H34 H -0.167059 1.143135 -0.613643 0.112 Uiso 1 1 calc R . . . .
C35 C -0.2602(4) 1.0935(9) -0.5946(6) 0.095(4) Uani 1 1 d . . . . .
H35 H -0.289089 1.084777 -0.624018 0.114 Uiso 1 1 calc R . . . .
C36 C -0.2495(5) 1.0868(8) -0.5123(6) 0.099(4) Uani 1 1 d . . . . .
H36 H -0.271295 1.073641 -0.486586 0.118 Uiso 1 1 calc R . . . .
C37 C 0.3449(4) 0.5537(8) 0.2330(6) 0.085(4) Uani 1 1 d . . . . .
H37 H 0.338814 0.590129 0.190282 0.102 Uiso 1 1 calc R . . . .
C38 C 0.3854(4) 0.5208(7) 0.2570(6) 0.083(3) Uani 1 1 d . . . . .
H38 H 0.407291 0.537735 0.233106 0.099 Uiso 1 1 calc R . . . .
C39 C 0.3953(4) 0.4614(8) 0.3175(6) 0.086(4) Uani 1 1 d . . . . .
C40 C 0.3615(4) 0.4421(8) 0.3508(6) 0.082(3) Uani 1 1 d . . . . .
H40 H 0.366054 0.404044 0.392212 0.098 Uiso 1 1 calc R . . . .
C41 C 0.3217(4) 0.4781(7) 0.3240(6) 0.076(3) Uani 1 1 d . . . . .
H41 H 0.299235 0.460676 0.346268 0.091 Uiso 1 1 calc R . . . .
C42 C 0.4369(4) 0.4257(8) 0.3425(6) 0.079(3) Uani 1 1 d . . . . .
C43 C 0.4721(5) 0.3996(10) 0.3612(7) 0.102(4) Uani 1 1 d . . . . .
C44 C 0.5157(5) 0.3612(10) 0.3912(7) 0.098(4) Uani 1 1 d . . . . .
C45 C 0.5512(4) 0.4074(9) 0.3894(7) 0.089(4) Uani 1 1 d . . . . .
H45 H 0.547668 0.460678 0.368165 0.107 Uiso 1 1 calc R . . . .
C46 C 0.5931(5) 0.3747(8) 0.4197(6) 0.086(4) Uani 1 1 d . . . . .
C47 C 0.6308(4) 0.4171(8) 0.4202(6) 0.082(3) Uani 1 1 d . . . . .
H47 H 0.628676 0.470809 0.400005 0.098 Uiso 1 1 calc R . . . .
C48 C 0.6699(5) 0.3841(10) 0.4485(6) 0.094(4) Uani 1 1 d . . . . .
H48 H 0.695428 0.414838 0.451010 0.113 Uiso 1 1 calc R . . . .
C49 C 0.6726(5) 0.3047(10) 0.4738(7) 0.093(4) Uani 1 1 d D . . . .
C50 C 0.6402(5) 0.2596(10) 0.4753(6) 0.085(4) Uani 1 1 d . . . . .
C51 C 0.5965(4) 0.2919(8) 0.4465(6) 0.081(3) Uani 1 1 d . . . . .
C52 C 0.5583(4) 0.2475(8) 0.4458(7) 0.090(4) Uani 1 1 d . . . . .
H52 H 0.560230 0.192872 0.463563 0.108 Uiso 1 1 calc R . . . .
C53 C 0.5204(5) 0.2824(9) 0.4204(7) 0.095(4) Uani 1 1 d . . . . .
H53 H 0.495161 0.252741 0.422037 0.114 Uiso 1 1 calc R . . . .
C54 C 0.6439(4) 0.1712(10) 0.4999(7) 0.093(4) Uani 1 1 d . . . . .
C55 C 0.6314(5) 0.1093(13) 0.4522(7) 0.121(5) Uani 1 1 d . . . . .
C56 C 0.6326(9) 0.0334(13) 0.4784(13) 0.207(12) Uani 1 1 d . . . . .
H56 H 0.622671 -0.008237 0.441104 0.248 Uiso 1 1 calc R . . . .
C57 C 0.6465(7) 0.0106(11) 0.5528(10) 0.171(8) Uani 1 1 d . . . . .
H57 H 0.645963 -0.044701 0.567954 0.205 Uiso 1 1 calc R . . . .
C58 C 0.6621(6) 0.0734(12) 0.6084(8) 0.131(6) Uani 1 1 d . . . . .
C59 C 0.6766(6) 0.0546(11) 0.6892(8) 0.140(7) Uani 1 1 d . . . . .
H59 H 0.680110 -0.000297 0.706171 0.168 Uiso 1 1 calc R . . . .
C60 C 0.6850(5) 0.1150(12) 0.7399(8) 0.125(5) Uani 1 1 d . . . . .
C61 C 0.6845(5) 0.1988(10) 0.7161(7) 0.114(5) Uani 1 1 d . . . . .
H61 H 0.692726 0.240524 0.753800 0.137 Uiso 1 1 calc R . . . .
C62 C 0.6725(5) 0.2173(9) 0.6411(8) 0.107(5) Uani 1 1 d . . . . .
H62 H 0.673004 0.272221 0.625039 0.128 Uiso 1 1 calc R . . . .
C63 C 0.6583(5) 0.1528(10) 0.5829(7) 0.115(5) Uani 1 1 d . . . . .
C64 C 0.7028(6) 0.1004(12) 0.8278(8) 0.138(6) Uani 1 1 d . . . . .
C65 C 0.7114(5) 0.0913(11) 0.8916(8) 0.125(6) Uani 1 1 d . . . . .
C66 C 0.7265(5) 0.0911(11) 0.9733(9) 0.114(5) Uani 1 1 d . . . . .
C67 C 0.7306(5) 0.1601(13) 1.0128(9) 0.126(6) Uani 1 1 d . . . . .
H67 H 0.725126 0.209220 0.983889 0.151 Uiso 1 1 calc R . . . .
C68 C 0.7425(5) 0.1663(10) 1.0950(8) 0.103(4) Uani 1 1 d . . . . .
H68 H 0.746399 0.217708 1.119979 0.123 Uiso 1 1 calc R . . . .
C69 C 0.7436(4) 0.0262(9) 1.1000(7) 0.087(4) Uani 1 1 d . . . . .
H69 H 0.748996 -0.022373 1.129659 0.105 Uiso 1 1 calc R . . . .
C70 C 0.7316(4) 0.0192(10) 1.0204(7) 0.105(4) Uani 1 1 d . . . . .
H70 H 0.726730 -0.032879 0.996823 0.126 Uiso 1 1 calc R . . . .
C71 C -0.1401(5) 1.2315(10) 0.0669(11) 0.129(5) Uani 1 1 d . . . . .
H71A H -0.169583 1.250094 0.039934 0.154 Uiso 1 1 calc R . . . .
H71B H -0.138126 1.231772 0.123309 0.154 Uiso 1 1 calc R . . . .
C72 C -0.1141(9) 1.3078(19) -0.0303(18) 0.249(14) Uani 1 1 d . . . . .
H72A H -0.143882 1.324044 -0.055723 0.373 Uiso 1 1 calc GR . . . .
H72B H -0.106274 1.260222 -0.056875 0.373 Uiso 1 1 calc GR . . . .
H72C H -0.094376 1.352676 -0.032835 0.373 Uiso 1 1 calc GR . . . .
C73 C -0.1633(5) 0.8604(9) 0.1391(7) 0.109(5) Uani 1 1 d . . . . .
H73A H -0.152478 0.862514 0.196292 0.131 Uiso 1 1 calc R . . . .
H73B H -0.194056 0.876989 0.125145 0.131 Uiso 1 1 calc R . . . .
C74 C -0.1172(5) 0.7438(12) 0.1339(10) 0.149(7) Uani 1 1 d . . . . .
H74A H -0.097674 0.774701 0.110121 0.224 Uiso 1 1 calc GR . . . .
H74B H -0.119290 0.687762 0.114723 0.224 Uiso 1 1 calc GR . . . .
H74C H -0.105801 0.743896 0.190418 0.224 Uiso 1 1 calc GR . . . .
C75 C 0.7510(7) 0.3291(19) 0.5303(11) 0.194(11) Uani 1 1 d . U . . .
H75A H 0.741817 0.364519 0.568043 0.233 Uiso 0.35 1 calc R . P A 1
H75B H 0.775866 0.297258 0.560851 0.233 Uiso 0.35 1 calc R . P A 1
H75C H 0.774903 0.311450 0.574527 0.233 Uiso 0.65 1 calc R . P B 2
H75D H 0.741564 0.385306 0.536910 0.233 Uiso 0.65 1 calc R . P B 2
C76 C 0.7977(6) 0.3441(17) 0.4480(12) 0.217(12) Uani 1 1 d D U . . .
H76A H 0.808514 0.384977 0.417628 0.325 Uiso 0.35 1 calc R . P C 1
H76B H 0.822107 0.320888 0.487157 0.325 Uiso 0.35 1 calc R . P C 1
H76C H 0.782859 0.300928 0.413508 0.325 Uiso 0.35 1 calc R . P C 1
H76D H 0.805273 0.335365 0.398685 0.325 Uiso 0.65 1 calc R . P D 2
H76E H 0.796148 0.402538 0.457477 0.325 Uiso 0.65 1 calc R . P D 2
H76F H 0.819917 0.319483 0.490304 0.325 Uiso 0.65 1 calc R . P D 2
C77 C 0.6033(7) 0.0698(13) 0.3182(10) 0.164(8) Uani 1 1 d D . . . .
H77A H 0.611200 0.014008 0.337451 0.197 Uiso 0.7 1 calc R . P E 1
H77B H 0.611024 0.078988 0.268555 0.197 Uiso 0.7 1 calc R . P E 1
H77C H 0.629352 0.044201 0.308229 0.197 Uiso 0.3 1 calc R . P F 2
H77D H 0.589536 0.100413 0.270464 0.197 Uiso 0.3 1 calc R . P F 2
C78A C 0.5364(12) 0.017(3) 0.323(3) 0.260 Uiso 0.65(2) 1 d D . P G 1
H78A H 0.556283 -0.029425 0.328399 0.390 Uiso 0.65(2) 1 calc GR . P G 1
H78B H 0.512087 0.009059 0.277615 0.390 Uiso 0.65(2) 1 calc GR . P G 1
H78C H 0.525526 0.020588 0.369872 0.390 Uiso 0.65(2) 1 calc GR . P G 1
O8A O 0.5589(10) 0.090(2) 0.3147(19) 0.262(15) Uiso 0.65(2) 1 d D . P G 1
Fe1 Fe 0.25958(6) 0.60516(14) 0.25354(9) 0.0879(6) Uani 1 1 d . . . . .
N1 N 0.2944(4) 0.6981(8) 0.2544(6) 0.096(4) Uani 1 1 d . . . . .
N2 N 0.2252(3) 0.5071(9) 0.2563(5) 0.090(3) Uani 1 1 d . . . . .
N3 N 0.2060(3) 0.6729(8) 0.2383(6) 0.101(3) Uani 1 1 d . . . . .
N4 N 0.3120(3) 0.5354(6) 0.2692(5) 0.078(3) Uani 1 1 d . . . . .
N5 N -0.2291(3) 1.1124(7) -0.6310(5) 0.090(3) Uani 1 1 d . . . . .
N6 N 0.7481(3) 0.0949(8) 1.1375(5) 0.091(3) Uani 1 1 d . . . . .
O1 O -0.1353(3) 1.1506(6) 0.0442(5) 0.107(3) Uani 1 1 d . . . . .
O2 O -0.1108(5) 1.2871(9) 0.0528(9) 0.178(5) Uani 1 1 d . . . . .
O3 O -0.1391(3) 0.9148(6) 0.1051(4) 0.105(3) Uani 1 1 d . . . . .
O4 O -0.1598(4) 0.7810(7) 0.1135(5) 0.130(3) Uani 1 1 d . . . . .
O5 O 0.7144(3) 0.2676(7) 0.5041(5) 0.114(3) Uani 1 1 d D . . . .
O7 O 0.6193(3) 0.1290(6) 0.3732(5) 0.127(3) Uani 1 1 d . . . . .
O6A O 0.7684(7) 0.3811(14) 0.4855(14) 0.081(6) Uani 0.35 1 d D . P H 1
O6B O 0.7579(5) 0.3086(14) 0.4448(12) 0.156(7) Uani 0.65 1 d D U P H 2
C78B C 0.552(3) -0.016(5) 0.239(3) 0.269 Uiso 0.35(2) 1 d D . P G 2
H78D H 0.572135 -0.042622 0.213099 0.404 Uiso 0.35(2) 1 calc GR . P G 2
H78E H 0.540678 0.033601 0.210217 0.404 Uiso 0.35(2) 1 calc GR . P G 2
H78F H 0.528132 -0.052821 0.239379 0.404 Uiso 0.35(2) 1 calc GR . P G 2
O8B O 0.5752(7) 0.0053(14) 0.3190(13) 0.091(9) Uiso 0.35(2) 1 d D . P G 2
B1 B 0.3398(13) 0.843(2) 0.2487(17) 0.27(2) Uani 1 1 d D . . . .
H1A H 0.324940 0.875776 0.203902 0.405 Uiso 1 1 calc GR . . . .
H1B H 0.368910 0.829181 0.244122 0.405 Uiso 1 1 calc GR . . . .
H1C H 0.342122 0.874176 0.296511 0.405 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H2A B2 H2B 109.5 . .
H2A B2 H2C 109.5 . .
H2B B2 H2C 109.5 . .
C2 B2 H2A 109.5 . .
C2 B2 H2B 109.5 . .
C2 B2 H2C 109.5 . .
N1 C1 B1 177(2) . .
N2 C2 B2 176.2(15) . .
C4 C3 H3 119.1 . .
C4 C3 N3 121.7(14) . .
N3 C3 H3 119.1 . .
C3 C4 H4 120.3 . .
C3 C4 C5 119.4(17) . .
C5 C4 H4 120.3 . .
C4 C5 C6 117.9(13) . .
C4 C5 C8 119(2) . .
C8 C5 C6 123.2(17) . .
C5 C6 H6 119.7 . .
C7 C6 C5 120.5(14) . .
C7 C6 H6 119.7 . .
C6 C7 H7 118.8 . .
C6 C7 N3 122.5(16) . .
N3 C7 H7 118.8 . .
C9 C8 C5 173(2) . .
C8 C9 C10 174.2(17) . .
C11 C10 C9 119.9(17) . .
C11 C10 C19 118.1(12) . .
C19 C10 C9 121.8(17) . .
C10 C11 H11 118.6 . .
C12 C11 C10 122.9(14) . .
C12 C11 H11 118.6 . .
C11 C12 C13 125.2(13) . .
C11 C12 C17 117.9(14) . .
C13 C12 C17 116.7(11) . .
C12 C13 H13 117.7 . .
C14 C13 C12 124.5(13) . .
C14 C13 H13 117.7 . .
C13 C14 H14 121.5 . .
C13 C14 C15 116.9(14) . .
C15 C14 H14 121.5 . .
C16 C15 C14 121.9(11) . .
C16 C15 O1 118.0(11) . .
O1 C15 C14 120.0(14) . .
C15 C16 C17 119.1(11) . .
C15 C16 C20 118.3(11) . .
C17 C16 C20 122.4(11) . .
C16 C17 C12 120.2(12) . .
C16 C17 C18 122.5(12) . .
C18 C17 C12 117.1(11) . .
C17 C18 H18 118.7 . .
C19 C18 C17 122.6(14) . .
C19 C18 H18 118.7 . .
C10 C19 H19 119.3 . .
C18 C19 C10 121.4(14) . .
C18 C19 H19 119.3 . .
C21 C20 C16 120.5(10) . .
C21 C20 C29 118.3(11) . .
C29 C20 C16 121.1(12) . .
C20 C21 C22 122.1(11) . .
C20 C21 O3 116.1(9) . .
O3 C21 C22 121.8(11) . .
C21 C22 H22 119.3 . .
C23 C22 C21 121.3(13) . .
C23 C22 H22 119.3 . .
C22 C23 H23 121.4 . .
C24 C23 C22 117.2(12) . .
C24 C23 H23 121.4 . .
C23 C24 C25 119.0(13) . .
C23 C24 C29 122.8(11) . .
C25 C24 C29 118.1(13) . .
C24 C25 H25 120.5 . .
C26 C25 C24 119.1(13) . .
C26 C25 H25 120.5 . .
C25 C26 C27 121.4(10) . .
C25 C26 C30 118.8(14) . .
C30 C26 C27 119.8(15) . .
C26 C27 H27 120.8 . .
C28 C27 C26 118.4(12) . .
C28 C27 H27 120.8 . .
C27 C28 H28 118.3 . .
C27 C28 C29 123.3(11) . .
C29 C28 H28 118.3 . .
C20 C29 C24 117.9(12) . .
C28 C29 C20 122.4(11) . .
C28 C29 C24 119.7(10) . .
C31 C30 C26 173.5(18) . .
C30 C31 C32 173.0(15) . .
C31 C32 C36 117.6(13) . .
C33 C32 C31 126.0(12) . .
C33 C32 C36 116.4(10) . .
C32 C33 H33 118.5 . .
C34 C33 C32 123.0(12) . .
C34 C33 H33 118.5 . .
C33 C34 H34 119.2 . .
N5 C34 C33 121.6(12) . .
N5 C34 H34 119.2 . .
C36 C35 H35 120.0 . .
N5 C35 H35 120.0 . .
N5 C35 C36 120.0(11) . .
C32 C36 C35 119.6(12) . .
C32 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C38 C37 H37 118.9 . .
C38 C37 N4 122.3(10) . .
N4 C37 H37 118.9 . .
C37 C38 H38 119.5 . .
C37 C38 C39 121.1(12) . .
C39 C38 H38 119.5 . .
C40 C39 C38 115.5(11) . .
C40 C39 C42 122.6(11) . .
C42 C39 C38 121.9(12) . .
C39 C40 H40 119.9 . .
C41 C40 C39 120.1(10) . .
C41 C40 H40 119.9 . .
C40 C41 H41 117.2 . .
N4 C41 C40 125.6(11) . .
N4 C41 H41 117.2 . .
C43 C42 C39 176.4(15) . .
C42 C43 C44 174.2(15) . .
C45 C44 C43 117.1(14) . .
C45 C44 C53 121.0(12) . .
C53 C44 C43 121.9(15) . .
C44 C45 H45 120.5 . .
C44 C45 C46 119.1(13) . .
C46 C45 H45 120.5 . .
C45 C46 C51 118.1(14) . .
C47 C46 C45 122.9(13) . .
C47 C46 C51 118.9(12) . .
C46 C47 H47 119.2 . .
C48 C47 C46 121.5(12) . .
C48 C47 H47 119.2 . .
C47 C48 H48 120.6 . .
C47 C48 C49 118.8(12) . .
C49 C48 H48 120.6 . .
C48 C49 O5 119.9(15) . .
C50 C49 C48 125.0(12) . .
C50 C49 O5 115.0(13) . .
C49 C50 C51 119.2(13) . .
C49 C50 C54 124.0(12) . .
C51 C50 C54 116.6(14) . .
C46 C51 C50 116.4(13) . .
C52 C51 C46 119.6(12) . .
C52 C51 C50 124.0(13) . .
C51 C52 H52 120.2 . .
C53 C52 C51 119.5(12) . .
C53 C52 H52 120.2 . .
C44 C53 H53 118.7 . .
C52 C53 C44 122.6(13) . .
C52 C53 H53 118.7 . .
C55 C54 C50 124.5(11) . .
C55 C54 C63 117.0(14) . .
C63 C54 C50 118.1(14) . .
C54 C55 C56 121.5(13) . .
C54 C55 O7 115.3(16) . .
C56 C55 O7 123.1(19) . .
C55 C56 H56 117.2 . .
C55 C56 C57 125.6(18) . .
C57 C56 H56 117.2 . .
C56 C57 H57 121.6 . .
C56 C57 C58 116.8(16) . .
C58 C57 H57 121.6 . .
C59 C58 C57 120.4(17) . .
C63 C58 C57 118.1(13) . .
C63 C58 C59 121.1(16) . .
C58 C59 H59 120.6 . .
C60 C59 C58 118.8(16) . .
C60 C59 H59 120.6 . .
C59 C60 C61 122.1(13) . .
C59 C60 C64 122.3(16) . .
C61 C60 C64 114.9(15) . .
C60 C61 H61 120.2 . .
C62 C61 C60 119.6(14) . .
C62 C61 H61 120.2 . .
C61 C62 H62 120.0 . .
C61 C62 C63 120.1(13) . .
C63 C62 H62 120.0 . .
C54 C63 C62 121.5(15) . .
C58 C63 C54 120.5(14) . .
C58 C63 C62 117.8(13) . .
C65 C64 C60 173.0(17) . .
C64 C65 C66 171(2) . .
C65 C66 C70 124.1(17) . .
C67 C66 C65 120.5(15) . .
C67 C66 C70 114.6(14) . .
C66 C67 H67 117.5 . .
C66 C67 C68 125.0(16) . .
C68 C67 H67 117.5 . .
C67 C68 H68 121.1 . .
N6 C68 C67 117.9(15) . .
N6 C68 H68 121.1 . .
C70 C69 H69 117.7 . .
N6 C69 H69 117.7 . .
N6 C69 C70 124.5(13) . .
C66 C70 H70 120.2 . .
C69 C70 C66 119.5(15) . .
C69 C70 H70 120.2 . .
H71A C71 H71B 107.3 . .
O1 C71 H71A 108.2 . .
O1 C71 H71B 108.2 . .
O2 C71 H71A 108.2 . .
O2 C71 H71B 108.2 . .
O2 C71 O1 116.5(14) . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O2 C72 H72A 109.5 . .
O2 C72 H72B 109.5 . .
O2 C72 H72C 109.5 . .
H73A C73 H73B 108.0 . .
O3 C73 H73A 109.5 . .
O3 C73 H73B 109.5 . .
O4 C73 H73A 109.5 . .
O4 C73 H73B 109.5 . .
O4 C73 O3 110.9(11) . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O4 C74 H74A 109.5 . .
O4 C74 H74B 109.5 . .
O4 C74 H74C 109.5 . .
H75A C75 H75B 105.9 . .
H75C C75 H75D 112.1 . .
O5 C75 H75A 105.1 . .
O5 C75 H75B 105.1 . .
O5 C75 H75C 115.0 . .
O5 C75 H75D 115.0 . .
O5 C75 O6B 81.5(15) . .
O6A C75 H75A 105.1 . .
O6A C75 H75B 105.1 . .
O6A C75 O5 128.6(17) . .
O6B C75 H75C 115.0 . .
O6B C75 H75D 115.0 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
H76D C76 H76E 109.5 . .
H76D C76 H76F 109.5 . .
H76E C76 H76F 109.5 . .
O6A C76 H76A 109.5 . .
O6A C76 H76B 109.5 . .
O6A C76 H76C 109.5 . .
O6B C76 H76D 109.5 . .
O6B C76 H76E 109.5 . .
O6B C76 H76F 109.5 . .
H77A C77 H77B 110.5 . .
H77C C77 H77D 105.7 . .
O8A C77 H77A 113.2 . .
O8A C77 H77B 113.2 . .
O7 C77 H77A 113.2 . .
O7 C77 H77B 113.2 . .
O7 C77 H77C 104.6 . .
O7 C77 H77D 104.6 . .
O7 C77 O8A 93(2) . .
O7 C77 O8B 130.8(17) . .
O8B C77 H77C 104.6 . .
O8B C77 H77D 104.6 . .
H78A C78A H78B 109.5 . .
H78A C78A H78C 109.5 . .
H78B C78A H78C 109.5 . .
O8A C78A H78A 109.5 . .
O8A C78A H78B 109.5 . .
O8A C78A H78C 109.5 . .
C78A O8A C77 108(2) . .
N1 Fe1 N2 177.7(5) . .
N1 Fe1 N3 91.8(5) . .
N1 Fe1 N4 89.7(5) . .
N1 Fe1 N5 89.5(5) . 3_546
N1 Fe1 N6 91.6(5) . 3_454
N2 Fe1 N3 89.8(5) . .
N2 Fe1 N4 88.7(4) . .
N2 Fe1 N5 88.8(5) . 3_546
N2 Fe1 N6 90.1(5) . 3_454
N3 Fe1 N6 89.0(4) . 3_454
N4 Fe1 N3 178.5(5) . .
N4 Fe1 N5 88.0(4) . 3_546
N4 Fe1 N6 91.2(4) . 3_454
N5 Fe1 N3 91.7(4) 3_546 .
N5 Fe1 N6 178.6(5) 3_546 3_454
C1 N1 Fe1 173.6(15) . .
C2 N2 Fe1 173.1(11) . .
C3 N3 Fe1 121.7(10) . .
C7 N3 C3 117.9(13) . .
C7 N3 Fe1 120.2(12) . .
C37 N4 Fe1 121.0(8) . .
C41 N4 C37 115.2(9) . .
C41 N4 Fe1 122.8(8) . .
C34 N5 C35 119.2(10) . .
C34 N5 Fe1 119.3(9) . 3_454
C35 N5 Fe1 121.1(8) . 3_454
C68 N6 Fe1 117.1(10) . 3_546
C69 N6 C68 118.3(10) . .
C69 N6 Fe1 124.5(9) . 3_546
C15 O1 C71 119.2(11) . .
C71 O2 C72 116.9(19) . .
C21 O3 C73 119.7(10) . .
C73 O4 C74 117.4(13) . .
C49 O5 C75 113.4(13) . .
C77 O7 C55 120.4(14) . .
C75 O6A C76 115(2) . .
C76 O6B C75 102.4(17) . .
H78D C78B H78E 109.5 . .
H78D C78B H78F 109.5 . .
H78E C78B H78F 109.5 . .
O8B C78B H78D 109.5 . .
O8B C78B H78E 109.5 . .
O8B C78B H78F 109.5 . .
C77 O8B C78B 110(3) . .
C1 B1 H1A 109.5 . .
C1 B1 H1B 109.5 . .
C1 B1 H1C 109.5 . .
H1A B1 H1B 109.5 . .
H1A B1 H1C 109.5 . .
H1B B1 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B2 H2A 0.9800 .
B2 H2B 0.9800 .
B2 H2C 0.9800 .
B2 C2 1.57(2) .
C1 N1 1.14(2) .
C1 B1 1.66(2) .
C2 N2 1.138(16) .
C3 H3 0.9500 .
C3 C4 1.335(19) .
C3 N3 1.391(17) .
C4 H4 0.9500 .
C4 C5 1.36(2) .
C5 C6 1.42(2) .
C5 C8 1.41(2) .
C6 H6 0.9500 .
C6 C7 1.302(19) .
C7 H7 0.9500 .
C7 N3 1.325(17) .
C8 C9 1.25(2) .
C9 C10 1.44(2) .
C10 C11 1.38(2) .
C10 C19 1.41(2) .
C11 H11 0.9500 .
C11 C12 1.378(19) .
C12 C13 1.40(2) .
C12 C17 1.458(16) .
C13 H13 0.9500 .
C13 C14 1.333(18) .
C14 H14 0.9500 .
C14 C15 1.457(17) .
C15 C16 1.377(18) .
C15 O1 1.406(14) .
C16 C17 1.387(16) .
C16 C20 1.466(16) .
C17 C18 1.408(18) .
C18 H18 0.9500 .
C18 C19 1.322(17) .
C19 H19 0.9500 .
C20 C21 1.366(16) .
C20 C29 1.444(15) .
C21 C22 1.417(16) .
C21 O3 1.371(13) .
C22 H22 0.9500 .
C22 C23 1.408(17) .
C23 H23 0.9500 .
C23 C24 1.378(18) .
C24 C25 1.445(17) .
C24 C29 1.448(17) .
C25 H25 0.9500 .
C25 C26 1.392(19) .
C26 C27 1.438(18) .
C26 C30 1.435(19) .
C27 H27 0.9500 .
C27 C28 1.361(15) .
C28 H28 0.9500 .
C28 C29 1.376(16) .
C30 C31 1.225(18) .
C31 C32 1.403(18) .
C32 C33 1.359(16) .
C32 C36 1.409(17) .
C33 H33 0.9500 .
C33 C34 1.349(15) .
C34 H34 0.9500 .
C34 N5 1.346(14) .
C35 H35 0.9500 .
C35 C36 1.422(15) .
C35 N5 1.355(14) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C37 C38 1.367(15) .
C37 N4 1.399(14) .
C38 H38 0.9500 .
C38 C39 1.430(16) .
C39 C40 1.394(16) .
C39 C42 1.418(18) .
C40 H40 0.9500 .
C40 C41 1.372(15) .
C41 H41 0.9500 .
C41 N4 1.336(13) .
C42 C43 1.170(17) .
C43 C44 1.50(2) .
C44 C45 1.372(19) .
C44 C53 1.390(18) .
C45 H45 0.9500 .
C45 C46 1.417(16) .
C46 C47 1.390(17) .
C46 C51 1.439(17) .
C47 H47 0.9500 .
C47 C48 1.340(17) .
C48 H48 0.9500 .
C48 C49 1.379(19) .
C49 C50 1.279(17) .
C49 O5 1.442(11) .
C50 C51 1.461(16) .
C50 C54 1.52(2) .
C51 C52 1.418(17) .
C52 H52 0.9500 .
C52 C53 1.313(16) .
C53 H53 0.9500 .
C54 C55 1.32(2) .
C54 C63 1.464(17) .
C55 C56 1.33(3) .
C55 O7 1.399(14) .
C56 H56 0.9500 .
C56 C57 1.34(2) .
C57 H57 0.9500 .
C57 C58 1.43(2) .
C58 C59 1.428(18) .
C58 C63 1.379(19) .
C59 H59 0.9500 .
C59 C60 1.32(2) .
C60 C61 1.44(2) .
C60 C64 1.54(2) .
C61 H61 0.9500 .
C61 C62 1.326(16) .
C62 H62 0.9500 .
C62 C63 1.47(2) .
C64 C65 1.109(16) .
C65 C66 1.41(2) .
C66 C67 1.32(2) .
C66 C70 1.44(2) .
C67 H67 0.9500 .
C67 C68 1.419(19) .
C68 H68 0.9500 .
C68 N6 1.385(17) .
C69 H69 0.9500 .
C69 C70 1.375(16) .
C69 N6 1.302(16) .
C70 H70 0.9500 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C71 O1 1.411(17) .
C71 O2 1.378(19) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C72 O2 1.50(3) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C73 O3 1.415(15) .
C73 O4 1.397(16) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C74 O4 1.453(17) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C75 H75C 0.9900 .
C75 H75D 0.9900 .
C75 O5 1.53(3) .
C75 O6A 1.38(3) .
C75 O6B 1.63(3) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C76 H76D 0.9800 .
C76 H76E 0.9800 .
C76 H76F 0.9800 .
C76 O6A 1.42(2) .
C76 O6B 1.390(19) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C77 H77C 0.9900 .
C77 H77D 0.9900 .
C77 O8A 1.44(2) .
C77 O7 1.384(18) .
C77 O8B 1.39(2) .
C78A H78A 0.9800 .
C78A H78B 0.9800 .
C78A H78C 0.9800 .
C78A O8A 1.43(3) .
Fe1 N1 1.890(14) .
Fe1 N2 1.960(15) .
Fe1 N3 2.003(11) .
Fe1 N4 1.989(9) .
Fe1 N5 2.000(8) 3_546
Fe1 N6 2.012(9) 3_454
C78B H78D 0.9800 .
C78B H78E 0.9800 .
C78B H78F 0.9800 .
C78B O8B 1.47(3) .
B1 H1A 0.9800 .
B1 H1B 0.9800 .
B1 H1C 0.9800 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.399 -0.752 1345.9 299.4
2 0.219 0.255 0.133 63.2 18.4
3 0.281 0.755 0.867 63.2 16.2
4 0.500 0.899 -0.648 1345.9 299.4
5 0.719 0.755 0.133 63.2 18.4
6 0.781 0.255 0.867 63.2 16.2
