#------------------------------------------------------------------------------
#$Date: 2020-02-04 21:59:36 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/54/7125450.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_7125450
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             2019-11-09
_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                 105.183(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.027(15)
_cell_length_b                   16.640(10)
_cell_length_c                   17.903(8)
_cell_measurement_reflns_used    7074
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      49.71
_cell_measurement_theta_min      3.01
_cell_volume                     9208(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      159.99
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20016
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        50.631
_diffrn_reflns_theta_max         50.631
_diffrn_reflns_theta_min         2.557
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1145 before and 0.0844 after correction. The Ratio of minimum to maximum transmission is 0.8231. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.930
_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         0.358
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.129(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         8511
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0655
_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)+(0.1155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1920
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.742
_reflns_Friedel_fraction_max     0.742
_reflns_number_gt                6007
_reflns_number_total             8511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09063k2.cif
_cod_data_source_block           1CH3CN_160K
_cod_depositor_comments
'Adding full bibliography for 7125447--7125452.cif.'
_cod_database_code               7125450
_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   0.936
_shelx_estimated_absorpt_t_min   0.837
_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 0.04
 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. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(O8B)=1-FVAR(1)
 Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(O8A)=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)
6.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)
6.b Me refined with riding coordinates:
 C76(H76A,H76B,H76C), C76(H76D,H76E,H76F), C78A(H78A,H78B,H78C), C78B(H78D,
 H78E,H78F)
6.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)
6.d Idealised Me refined as rotating group:
 B2(H2A,H2B,H2C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), B1(H1A,H1B,H1C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 674.4 electrons were found in a volume of 3099.1Å^3 in 1-CH³CN-160K 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 0.1793(6) 0.4065(11) 0.2845(9) 0.117(6) Uani 1 1 d D . . . .
H2A H 0.155191 0.394793 0.239359 0.175 Uiso 1 1 calc GR . . . .
H2B H 0.167939 0.422403 0.328078 0.175 Uiso 1 1 calc GR . . . .
H2C H 0.197333 0.358412 0.298516 0.175 Uiso 1 1 calc GR . . . .
C1 C 0.3103(5) 0.7830(9) 0.2554(7) 0.110(5) Uani 1 1 d D . . . .
C2 C 0.2072(4) 0.4766(8) 0.2645(5) 0.062(3) Uani 1 1 d D . . . .
C3 C 0.2050(4) 0.7636(8) 0.2810(7) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.229245 0.776226 0.322893 0.090 Uiso 1 1 calc R . . . .
C4 C 0.1720(4) 0.8158(9) 0.2642(6) 0.087(4) Uani 1 1 d . . . . .
H4 H 0.174287 0.865242 0.291490 0.105 Uiso 1 1 calc R . . . .
C5 C 0.1377(5) 0.8000(10) 0.2122(9) 0.102(5) Uani 1 1 d . . . . .
C6 C 0.1361(4) 0.7276(14) 0.1723(8) 0.125(7) Uani 1 1 d . . . . .
H6 H 0.110040 0.714500 0.134829 0.150 Uiso 1 1 calc R . . . .
C7 C 0.1714(3) 0.6716(8) 0.1842(6) 0.082(4) Uani 1 1 d . . . . .
H7 H 0.171475 0.623516 0.155613 0.099 Uiso 1 1 calc R . . . .
C8 C 0.0969(5) 0.8440(8) 0.1898(7) 0.102(4) Uani 1 1 d . U . . .
C9 C 0.0660(5) 0.8896(10) 0.1726(8) 0.109(5) Uani 1 1 d . U . . .
C10 C 0.0253(4) 0.9296(11) 0.1462(7) 0.098(4) Uani 1 1 d . . . . .
C11 C 0.0195(4) 1.0025(10) 0.1705(8) 0.090(4) Uani 1 1 d . . . . .
H11 H 0.041829 1.026879 0.209475 0.107 Uiso 1 1 calc R . . . .
C12 C -0.0194(3) 1.0449(8) 0.1397(6) 0.071(3) Uani 1 1 d . . . . .
C13 C -0.0262(4) 1.1230(9) 0.1636(7) 0.094(4) Uani 1 1 d . . . . .
H13 H -0.004021 1.147226 0.202971 0.112 Uiso 1 1 calc R . . . .
C14 C -0.0643(4) 1.1674(8) 0.1323(7) 0.091(4) Uani 1 1 d . . . . .
H14 H -0.067446 1.220710 0.148893 0.109 Uiso 1 1 calc R . . . .
C15 C -0.0958(3) 1.1322(9) 0.0786(7) 0.090(4) Uani 1 1 d . . . . .
C16 C -0.0926(3) 1.0519(6) 0.0537(5) 0.056(3) Uani 1 1 d . . . . .
C17 C -0.0539(3) 1.0083(7) 0.0852(6) 0.066(3) Uani 1 1 d . . . . .
C18 C -0.0482(3) 0.9282(8) 0.0622(7) 0.094(4) Uani 1 1 d . . . . .
H18 H -0.071444 0.899670 0.028710 0.113 Uiso 1 1 calc R . . . .
C19 C -0.0108(4) 0.8951(8) 0.0878(7) 0.093(4) Uani 1 1 d . . . . .
H19 H -0.006368 0.844207 0.066988 0.111 Uiso 1 1 calc R . . . .
C20 C -0.1319(3) 1.0118(8) 0.0011(5) 0.071(3) Uani 1 1 d . . . . .
C21 C -0.1540(4) 0.9567(8) 0.0257(6) 0.079(3) Uani 1 1 d . . . . .
C22 C -0.1901(5) 0.9215(8) -0.0230(8) 0.101(4) Uani 1 1 d . . . . .
H22 H -0.205580 0.882706 -0.001960 0.122 Uiso 1 1 calc R . . . .
C23 C -0.2045(4) 0.9394(8) -0.0984(8) 0.088(4) Uani 1 1 d . . . . .
H23 H -0.229159 0.913222 -0.130167 0.106 Uiso 1 1 calc R . . . .
C24 C -0.1824(3) 0.9969(7) -0.1285(6) 0.066(3) Uani 1 1 d . . . . .
C25 C -0.1955(4) 1.0174(8) -0.2073(7) 0.093(4) Uani 1 1 d . . . . .
H25 H -0.221624 0.996950 -0.239887 0.112 Uiso 1 1 calc R . . . .
C26 C -0.1683(5) 1.0697(8) -0.2369(6) 0.083(4) Uani 1 1 d . . . . .
C27 C -0.1309(4) 1.0977(8) -0.1902(6) 0.088(4) Uani 1 1 d . U . . .
H27 H -0.113202 1.129987 -0.213237 0.106 Uiso 1 1 calc R . . . .
C28 C -0.1173(4) 1.0842(7) -0.1165(8) 0.089(4) Uani 1 1 d . . . . .
H28 H -0.091430 1.108477 -0.086593 0.107 Uiso 1 1 calc R . . . .
C29 C -0.1426(3) 1.0305(6) -0.0801(6) 0.071(3) Uani 1 1 d . . . . .
C30 C -0.1830(5) 1.0973(9) -0.3178(7) 0.119(6) Uani 1 1 d . . . . .
C31 C -0.1958(4) 1.1085(9) -0.3844(7) 0.115(5) Uani 1 1 d . . . . .
C32 C -0.2054(4) 1.1218(8) -0.4663(5) 0.074(3) Uani 1 1 d . . . . .
C33 C -0.1772(4) 1.1447(7) -0.5089(6) 0.072(3) Uani 1 1 d . . . . .
H33 H -0.148655 1.158814 -0.480667 0.087 Uiso 1 1 calc R . . . .
C34 C -0.1862(3) 1.1489(8) -0.5858(6) 0.085(4) Uani 1 1 d . . . . .
H34 H -0.164135 1.161014 -0.610676 0.102 Uiso 1 1 calc R . . . .
C35 C -0.2586(3) 1.1212(7) -0.5922(5) 0.068(3) Uani 1 1 d . . . . .
H35 H -0.287835 1.117110 -0.621546 0.082 Uiso 1 1 calc R . . . .
C36 C -0.2485(4) 1.1124(7) -0.5120(7) 0.084(4) Uani 1 1 d . . . . .
H36 H -0.270834 1.100077 -0.487752 0.101 Uiso 1 1 calc R . . . .
C37 C 0.3468(4) 0.5759(7) 0.2379(6) 0.075(3) Uani 1 1 d . . . . .
H37 H 0.340928 0.612836 0.195928 0.091 Uiso 1 1 calc R . . . .
C38 C 0.3872(3) 0.5431(7) 0.2598(7) 0.083(3) Uani 1 1 d . . . . .
H38 H 0.408796 0.559079 0.235239 0.099 Uiso 1 1 calc R . . . .
C39 C 0.3966(4) 0.4838(7) 0.3206(6) 0.072(3) Uani 1 1 d . . . . .
C40 C 0.3620(4) 0.4623(6) 0.3521(5) 0.063(3) Uani 1 1 d . . . . .
H40 H 0.365288 0.422333 0.391088 0.076 Uiso 1 1 calc R . . . .
C41 C 0.3228(3) 0.5025(7) 0.3231(7) 0.070(3) Uani 1 1 d . . . . .
H41 H 0.299766 0.485329 0.343588 0.084 Uiso 1 1 calc R . . . .
C42 C 0.4360(3) 0.4501(7) 0.3410(6) 0.078(4) Uani 1 1 d . . . . .
C43 C 0.4709(5) 0.4201(9) 0.3601(7) 0.101(4) Uani 1 1 d . . . . .
C44 C 0.5164(4) 0.3874(9) 0.3934(7) 0.083(4) Uani 1 1 d . . . . .
C45 C 0.5517(4) 0.4284(8) 0.3950(5) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.548281 0.482877 0.378741 0.088 Uiso 1 1 calc R . . . .
C46 C 0.5941(4) 0.3979(7) 0.4191(6) 0.070(3) Uani 1 1 d . . . . .
C47 C 0.6309(3) 0.4403(6) 0.4214(6) 0.062(3) Uani 1 1 d . . . . .
H47 H 0.628046 0.493680 0.401783 0.075 Uiso 1 1 calc R . . . .
C48 C 0.6724(4) 0.4093(8) 0.4512(6) 0.071(3) Uani 1 1 d . . . . .
H48 H 0.697617 0.440218 0.453523 0.086 Uiso 1 1 calc R . . . .
C49 C 0.6745(4) 0.3265(9) 0.4785(6) 0.082(4) Uani 1 1 d D . . . .
C50 C 0.6397(4) 0.2815(8) 0.4778(5) 0.070(3) Uani 1 1 d . . . . .
C51 C 0.5987(3) 0.3173(7) 0.4467(6) 0.067(3) Uani 1 1 d . . . . .
C52 C 0.5600(4) 0.2734(7) 0.4491(6) 0.076(3) Uani 1 1 d . . . . .
H52 H 0.562838 0.221056 0.471005 0.091 Uiso 1 1 calc R . . . .
C53 C 0.5178(4) 0.3064(10) 0.4197(7) 0.099(4) Uani 1 1 d . . . . .
H53 H 0.492289 0.276422 0.417813 0.119 Uiso 1 1 calc R . . . .
C54 C 0.6441(3) 0.1997(8) 0.5048(6) 0.065(3) Uani 1 1 d . . . . .
C55 C 0.6327(4) 0.1384(10) 0.4588(6) 0.086(4) Uani 1 1 d . . . . .
C56 C 0.6391(5) 0.0576(10) 0.4799(9) 0.123(6) Uani 1 1 d . . . . .
H56 H 0.634303 0.015720 0.442481 0.148 Uiso 1 1 calc R . . . .
C57 C 0.6533(5) 0.0417(9) 0.5603(10) 0.119(5) Uani 1 1 d . . . . .
H57 H 0.655176 -0.012078 0.578603 0.143 Uiso 1 1 calc R . . . .
C58 C 0.6641(5) 0.1032(12) 0.6110(7) 0.110(5) Uani 1 1 d . . . . .
C59 C 0.6794(4) 0.0867(8) 0.6936(8) 0.095(4) Uani 1 1 d . . . . .
H59 H 0.682072 0.032550 0.710864 0.114 Uiso 1 1 calc R . . . .
C60 C 0.6896(4) 0.1446(10) 0.7445(7) 0.089(4) Uani 1 1 d . . . . .
C61 C 0.6859(4) 0.2248(8) 0.7181(8) 0.092(4) Uani 1 1 d . . . . .
H61 H 0.692846 0.267272 0.754694 0.110 Uiso 1 1 calc R . . . .
C62 C 0.6732(4) 0.2422(9) 0.6439(6) 0.086(4) Uani 1 1 d . . . . .
H62 H 0.672960 0.296573 0.627643 0.103 Uiso 1 1 calc R . . . .
C63 C 0.6599(4) 0.1811(9) 0.5882(6) 0.079(3) Uani 1 1 d . . . . .
C64 C 0.7042(3) 0.1273(9) 0.8279(6) 0.087(3) Uani 1 1 d . . . . .
C65 C 0.7158(3) 0.1238(8) 0.8962(7) 0.085(3) Uani 1 1 d . . . . .
C66 C 0.7276(3) 0.1205(10) 0.9779(7) 0.086(4) Uani 1 1 d . . . . .
C67 C 0.7328(4) 0.1935(8) 1.0198(7) 0.087(4) Uani 1 1 d . . . . .
H67 H 0.729072 0.243752 0.993694 0.105 Uiso 1 1 calc R . . . .
C68 C 0.7434(4) 0.1898(8) 1.0990(7) 0.083(4) Uani 1 1 d . . . . .
H68 H 0.745758 0.239044 1.126703 0.100 Uiso 1 1 calc R . . . .
C69 C 0.7455(3) 0.0529(8) 1.0991(6) 0.065(3) Uani 1 1 d . . . . .
H69 H 0.750392 0.004228 1.127744 0.078 Uiso 1 1 calc R . . . .
C70 C 0.7343(3) 0.0482(8) 1.0218(6) 0.072(3) Uani 1 1 d . . . . .
H70 H 0.730959 -0.002558 0.996630 0.086 Uiso 1 1 calc R . . . .
C71 C -0.1421(5) 1.2422(17) 0.0726(16) 0.184(10) Uani 1 1 d . . . . .
H71A H -0.139162 1.239911 0.129018 0.221 Uiso 1 1 calc R . . . .
H71B H -0.172105 1.258294 0.046565 0.221 Uiso 1 1 calc R . . . .
C72 C -0.1172(6) 1.326(2) -0.0296(15) 0.257(15) Uani 1 1 d . . . . .
H72A H -0.118831 1.384389 -0.034433 0.385 Uiso 1 1 calc GR . . . .
H72B H -0.143771 1.301852 -0.061979 0.385 Uiso 1 1 calc GR . . . .
H72C H -0.092292 1.306149 -0.046550 0.385 Uiso 1 1 calc GR . . . .
C73 C -0.1624(4) 0.8824(8) 0.1376(7) 0.087(4) Uani 1 1 d . . . . .
H73A H -0.149806 0.882722 0.194334 0.105 Uiso 1 1 calc R . . . .
H73B H -0.193011 0.899419 0.127507 0.105 Uiso 1 1 calc R . . . .
C74 C -0.1180(5) 0.7701(10) 0.1372(17) 0.222(13) Uani 1 1 d . . . . .
H74A H -0.096322 0.811875 0.137489 0.333 Uiso 1 1 calc GR . . . .
H74B H -0.114623 0.726559 0.102382 0.333 Uiso 1 1 calc GR . . . .
H74C H -0.113875 0.748917 0.189661 0.333 Uiso 1 1 calc GR . . . .
C75 C 0.7543(6) 0.3501(15) 0.5257(11) 0.158(8) Uani 1 1 d . U . . .
H75A H 0.750161 0.382561 0.569517 0.190 Uiso 0.35 1 calc R . P A 1
H75B H 0.779236 0.314658 0.548173 0.190 Uiso 0.35 1 calc R . P A 1
H75C H 0.746584 0.406959 0.531328 0.190 Uiso 0.65 1 calc R . P B 2
H75D H 0.778793 0.332859 0.568931 0.190 Uiso 0.65 1 calc R . P B 2
C76 C 0.8004(6) 0.3562(15) 0.4595(11) 0.209(11) Uani 1 1 d D U . . .
H76A H 0.813444 0.391846 0.428242 0.313 Uiso 0.35 1 calc R . P C 1
H76B H 0.823004 0.336187 0.503724 0.313 Uiso 0.35 1 calc R . P C 1
H76C H 0.786478 0.310804 0.427816 0.313 Uiso 0.35 1 calc R . P C 1
H76D H 0.810856 0.348114 0.413249 0.313 Uiso 0.65 1 calc R . P D 2
H76E H 0.801164 0.413651 0.471953 0.313 Uiso 0.65 1 calc R . P D 2
H76F H 0.819045 0.326780 0.503091 0.313 Uiso 0.65 1 calc R . P D 2
C77 C 0.6051(8) 0.0893(11) 0.3268(7) 0.193(12) Uani 1 1 d D . . . .
H77A H 0.613026 0.036860 0.352630 0.232 Uiso 0.7 1 calc R . P E 1
H77B H 0.615575 0.091744 0.279472 0.232 Uiso 0.7 1 calc R . P E 1
H77C H 0.594752 0.114161 0.274932 0.232 Uiso 0.3 1 calc R . P F 2
H77D H 0.631082 0.057869 0.325238 0.232 Uiso 0.3 1 calc R . P F 2
C78A C 0.5436(13) 0.178(3) 0.268(2) 0.25(2) Uiso 0.66(3) 1 d D . P G 1
H78A H 0.512167 0.181994 0.259567 0.381 Uiso 0.66(3) 1 calc R . P G 1
H78B H 0.557523 0.224236 0.298627 0.381 Uiso 0.66(3) 1 calc R . P G 1
H78C H 0.550705 0.177779 0.218057 0.381 Uiso 0.66(3) 1 calc R . P G 1
O8A O 0.5591(11) 0.104(3) 0.310(3) 0.32(2) Uiso 0.66(3) 1 d D . P G 1
Fe1 Fe 0.26084(4) 0.63027(11) 0.25629(8) 0.0644(5) Uani 1 1 d . . . . .
N1 N 0.2948(3) 0.7189(6) 0.2572(5) 0.075(3) Uani 1 1 d . . . . .
N2 N 0.2266(3) 0.5300(6) 0.2565(5) 0.064(2) Uani 1 1 d . . . . .
N3 N 0.2060(3) 0.6993(8) 0.2450(6) 0.081(3) Uani 1 1 d . . . . .
N4 N 0.3132(3) 0.5593(6) 0.2726(4) 0.060(2) Uani 1 1 d . . . . .
N5 N -0.2280(3) 1.1352(6) -0.6283(4) 0.065(2) Uani 1 1 d . . . . .
N6 N 0.7503(2) 0.1234(6) 1.1391(4) 0.063(2) Uani 1 1 d . . . . .
O1 O -0.1339(3) 1.1689(5) 0.0471(4) 0.088(2) Uani 1 1 d . . . . .
O2 O -0.1119(6) 1.3016(15) 0.0566(11) 0.234(9) Uani 1 1 d . . . . .
O3 O -0.1398(2) 0.9389(5) 0.1032(4) 0.087(2) Uani 1 1 d . . . . .
O4 O -0.1611(3) 0.8044(6) 0.1105(5) 0.112(3) Uani 1 1 d . . . . .
O5 O 0.7154(2) 0.2921(6) 0.5084(4) 0.088(2) Uani 1 1 d D . . . .
O7 O 0.6210(3) 0.1541(5) 0.3771(5) 0.106(3) Uani 1 1 d . . . . .
O6A O 0.7691(6) 0.3994(10) 0.4867(15) 0.057(5) Uani 0.35 1 d D . P H 1
O6B O 0.7593(5) 0.329(3) 0.4460(10) 0.33(3) Uani 0.65 1 d D U P H 2
C78B C 0.5318(10) 0.064(3) 0.321(3) 0.144(19) Uiso 0.34(3) 1 d D . P G 2
H78D H 0.511822 0.020250 0.323794 0.216 Uiso 0.34(3) 1 calc R . P G 2
H78E H 0.532234 0.102983 0.362262 0.216 Uiso 0.34(3) 1 calc R . P G 2
H78F H 0.522095 0.090874 0.270581 0.216 Uiso 0.34(3) 1 calc R . P G 2
O8B O 0.5741(6) 0.0325(13) 0.3299(11) 0.066(10) Uiso 0.34(3) 1 d D . P G 2
B1 B 0.3339(8) 0.8680(10) 0.2537(11) 0.166(10) Uani 1 1 d D . . . .
H1A H 0.345121 0.887886 0.306722 0.248 Uiso 1 1 calc GR . . . .
H1B H 0.313071 0.906718 0.223721 0.248 Uiso 1 1 calc GR . . . .
H1C H 0.357871 0.861305 0.229658 0.248 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 177.1(16) . .
N2 C2 B2 173.4(12) . .
C4 C3 H3 117.9 . .
N3 C3 H3 117.9 . .
N3 C3 C4 124.2(12) . .
C3 C4 H4 119.6 . .
C5 C4 C3 120.8(14) . .
C5 C4 H4 119.6 . .
C4 C5 C6 117.6(13) . .
C4 C5 C8 129.7(15) . .
C6 C5 C8 112.6(15) . .
C5 C6 H6 117.9 . .
C5 C6 C7 124.3(12) . .
C7 C6 H6 117.9 . .
C6 C7 H7 125.4 . .
N3 C7 C6 109.3(12) . .
N3 C7 H7 125.4 . .
C9 C8 C5 171.8(17) . .
C8 C9 C10 169.1(18) . .
C9 C10 C19 122.5(15) . .
C11 C10 C9 121.0(14) . .
C11 C10 C19 116.5(12) . .
C10 C11 H11 119.4 . .
C10 C11 C12 121.2(14) . .
C12 C11 H11 119.4 . .
C13 C12 C11 122.4(13) . .
C13 C12 C17 117.1(9) . .
C17 C12 C11 120.5(13) . .
C12 C13 H13 118.3 . .
C12 C13 C14 123.4(10) . .
C14 C13 H13 118.3 . .
C13 C14 H14 121.0 . .
C15 C14 C13 118.0(13) . .
C15 C14 H14 121.0 . .
C14 C15 C16 122.5(11) . .
C14 C15 O1 122.2(14) . .
O1 C15 C16 115.2(10) . .
C15 C16 C17 118.9(9) . .
C15 C16 C20 119.5(9) . .
C17 C16 C20 121.2(10) . .
C12 C17 C16 120.0(11) . .
C12 C17 C18 118.0(10) . .
C18 C17 C16 122.0(10) . .
C17 C18 H18 120.8 . .
C19 C18 C17 118.4(11) . .
C19 C18 H18 120.8 . .
C10 C19 H19 117.4 . .
C18 C19 C10 125.1(13) . .
C18 C19 H19 117.4 . .
C21 C20 C16 122.4(9) . .
C21 C20 C29 119.2(10) . .
C29 C20 C16 118.1(12) . .
C20 C21 C22 121.5(11) . .
C20 C21 O3 115.4(10) . .
O3 C21 C22 123.1(12) . .
C21 C22 H22 118.3 . .
C23 C22 C21 123.4(12) . .
C23 C22 H22 118.3 . .
C22 C23 H23 120.9 . .
C22 C23 C24 118.1(11) . .
C24 C23 H23 120.9 . .
C23 C24 C25 120.8(11) . .
C23 C24 C29 119.6(10) . .
C25 C24 C29 119.4(12) . .
C24 C25 H25 121.0 . .
C24 C25 C26 118.1(10) . .
C26 C25 H25 121.0 . .
C25 C26 C30 119.1(13) . .
C27 C26 C25 120.5(10) . .
C27 C26 C30 120.2(13) . .
C26 C27 H27 117.4 . .
C28 C27 C26 125.3(12) . .
C28 C27 H27 117.4 . .
C27 C28 H28 120.7 . .
C27 C28 C29 118.6(12) . .
C29 C28 H28 120.7 . .
C20 C29 C24 117.3(11) . .
C20 C29 C28 124.6(11) . .
C24 C29 C28 118.0(10) . .
C31 C30 C26 170.9(17) . .
C30 C31 C32 172.3(15) . .
C33 C32 C31 127.5(11) . .
C33 C32 C36 113.1(9) . .
C36 C32 C31 119.3(11) . .
C32 C33 H33 117.0 . .
C34 C33 C32 126.1(10) . .
C34 C33 H33 117.0 . .
C33 C34 H34 120.7 . .
C33 C34 N5 118.6(10) . .
N5 C34 H34 120.7 . .
C36 C35 H35 119.3 . .
N5 C35 H35 119.3 . .
N5 C35 C36 121.3(9) . .
C32 C36 H36 119.7 . .
C35 C36 C32 120.6(10) . .
C35 C36 H36 119.7 . .
C38 C37 H37 117.5 . .
C38 C37 N4 124.9(10) . .
N4 C37 H37 117.5 . .
C37 C38 H38 120.4 . .
C37 C38 C39 119.2(11) . .
C39 C38 H38 120.4 . .
C40 C39 C38 116.3(10) . .
C42 C39 C38 119.3(11) . .
C42 C39 C40 124.3(10) . .
C39 C40 H40 121.6 . .
C41 C40 C39 116.9(9) . .
C41 C40 H40 121.6 . .
C40 C41 H41 115.2 . .
N4 C41 C40 129.6(10) . .
N4 C41 H41 115.2 . .
C43 C42 C39 179.2(13) . .
C42 C43 C44 173.2(13) . .
C45 C44 C43 123.5(13) . .
C45 C44 C53 122.1(10) . .
C53 C44 C43 114.3(13) . .
C44 C45 H45 117.4 . .
C44 C45 C46 125.2(12) . .
C46 C45 H45 117.4 . .
C45 C46 C51 116.6(11) . .
C47 C46 C45 125.4(11) . .
C47 C46 C51 117.9(10) . .
C46 C47 H47 118.4 . .
C46 C47 C48 123.3(10) . .
C48 C47 H47 118.4 . .
C47 C48 H48 122.2 . .
C47 C48 C49 115.7(10) . .
C49 C48 H48 122.2 . .
C50 C49 C48 124.1(10) . .
C50 C49 O5 117.8(12) . .
O5 C49 C48 118.1(12) . .
C49 C50 C51 116.8(11) . .
C49 C50 C54 121.1(11) . .
C51 C50 C54 122.1(11) . .
C46 C51 C52 118.3(10) . .
C50 C51 C46 122.3(11) . .
C50 C51 C52 119.2(11) . .
C51 C52 H52 119.0 . .
C53 C52 C51 122.0(11) . .
C53 C52 H52 119.0 . .
C44 C53 H53 122.2 . .
C52 C53 C44 115.5(12) . .
C52 C53 H53 122.2 . .
C50 C54 C63 121.0(11) . .
C55 C54 C50 122.8(10) . .
C55 C54 C63 116.1(12) . .
C54 C55 C56 125.9(11) . .
C54 C55 O7 117.3(12) . .
C56 C55 O7 115.5(14) . .
C55 C56 H56 122.0 . .
C55 C56 C57 116.0(12) . .
C57 C56 H56 122.0 . .
C56 C57 H57 120.0 . .
C58 C57 C56 120.0(14) . .
C58 C57 H57 120.0 . .
C57 C58 C59 119.9(16) . .
C57 C58 C63 122.2(13) . .
C63 C58 C59 117.9(13) . .
C58 C59 H59 119.1 . .
C60 C59 C58 121.7(13) . .
C60 C59 H59 119.1 . .
C59 C60 C61 118.6(12) . .
C59 C60 C64 121.3(14) . .
C61 C60 C64 120.1(14) . .
C60 C61 H61 119.2 . .
C62 C61 C60 121.6(14) . .
C62 C61 H61 119.2 . .
C61 C62 H62 119.6 . .
C61 C62 C63 120.8(13) . .
C63 C62 H62 119.6 . .
C58 C63 C54 119.1(12) . .
C58 C63 C62 119.2(11) . .
C62 C63 C54 121.6(12) . .
C65 C64 C60 171.5(16) . .
C64 C65 C66 177.3(12) . .
C65 C66 C70 124.5(14) . .
C67 C66 C65 118.5(13) . .
C67 C66 C70 117.0(10) . .
C66 C67 H67 120.9 . .
C68 C67 C66 118.2(11) . .
C68 C67 H67 120.9 . .
C67 C68 H68 117.7 . .
N6 C68 C67 124.5(12) . .
N6 C68 H68 117.7 . .
C70 C69 H69 118.1 . .
C70 C69 N6 123.9(11) . .
N6 C69 H69 118.1 . .
C66 C70 H70 120.6 . .
C69 C70 C66 118.9(12) . .
C69 C70 H70 120.6 . .
H71A C71 H71B 108.1 . .
O1 C71 H71A 109.6 . .
O1 C71 H71B 109.6 . .
O1 C71 O2 110(2) . .
O2 C71 H71A 109.6 . .
O2 C71 H71B 109.6 . .
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 107.7 . .
O3 C73 H73A 108.8 . .
O3 C73 H73B 108.8 . .
O4 C73 H73A 108.8 . .
O4 C73 H73B 108.8 . .
O4 C73 O3 113.6(10) . .
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 105.3 . .
H75C C75 H75D 111.4 . .
O5 C75 H75A 103.5 . .
O5 C75 H75B 103.5 . .
O5 C75 H75C 114.2 . .
O5 C75 H75D 114.2 . .
O6A C75 H75A 103.5 . .
O6A C75 H75B 103.5 . .
O6A C75 O5 134.8(18) . .
O6B C75 H75C 114.2 . .
O6B C75 H75D 114.2 . .
O6B C75 O5 86.8(18) . .
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 109.4 . .
H77C C77 H77D 105.8 . .
O8A C77 H77A 111.7 . .
O8A C77 H77B 111.7 . .
O7 C77 H77A 111.7 . .
O7 C77 H77B 111.7 . .
O7 C77 H77C 104.8 . .
O7 C77 H77D 104.8 . .
O7 C77 O8A 101(2) . .
O8B C77 H77C 104.8 . .
O8B C77 H77D 104.8 . .
O8B C77 O7 129.7(17) . .
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 . .
C77 O8A C78A 116(3) . .
N1 Fe1 N2 177.0(4) . .
N1 Fe1 N3 92.4(5) . .
N1 Fe1 N4 90.0(4) . .
N1 Fe1 N5 90.7(4) . 3_546
N1 Fe1 N6 89.5(4) . 3_454
N2 Fe1 N3 90.6(4) . .
N2 Fe1 N4 87.0(4) . .
N2 Fe1 N5 89.0(4) . 3_546
N2 Fe1 N6 90.7(4) . 3_454
N4 Fe1 N3 176.4(4) . .
N4 Fe1 N6 91.3(3) . 3_454
N5 Fe1 N3 89.8(4) 3_546 .
N5 Fe1 N4 87.5(3) 3_546 .
N5 Fe1 N6 178.8(4) 3_546 3_454
N6 Fe1 N3 91.4(4) 3_454 .
C1 N1 Fe1 168.9(11) . .
C2 N2 Fe1 172.3(9) . .
C3 N3 C7 123.7(10) . .
C3 N3 Fe1 124.1(9) . .
C7 N3 Fe1 111.7(9) . .
C37 N4 Fe1 121.8(7) . .
C41 N4 C37 112.7(9) . .
C41 N4 Fe1 124.7(7) . .
C34 N5 Fe1 117.6(7) . 3_454
C35 N5 C34 119.7(8) . .
C35 N5 Fe1 122.6(6) . 3_454
C68 N6 C69 117.4(9) . .
C68 N6 Fe1 118.5(9) . 3_546
C69 N6 Fe1 123.7(7) . 3_546
C15 O1 C71 120.1(11) . .
C71 O2 C72 117(2) . .
C21 O3 C73 120.6(9) . .
C73 O4 C74 111.3(12) . .
C49 O5 C75 116.5(11) . .
C77 O7 C55 117.8(10) . .
C75 O6A C76 105.4(17) . .
C76 O6B C75 95(2) . .
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 114(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 1.566(17) .
C1 N1 1.181(16) .
C1 B1 1.608(19) .
C2 N2 1.115(12) .
C3 H3 0.9500 .
C3 C4 1.341(16) .
C3 N3 1.255(14) .
C4 H4 0.9500 .
C4 C5 1.268(18) .
C5 C6 1.39(2) .
C5 C8 1.458(18) .
C6 H6 0.9500 .
C6 C7 1.44(2) .
C7 H7 0.9500 .
C7 N3 1.412(14) .
C8 C9 1.222(18) .
C9 C10 1.429(19) .
C10 C11 1.319(18) .
C10 C19 1.457(18) .
C11 H11 0.9500 .
C11 C12 1.412(15) .
C12 C13 1.402(17) .
C12 C17 1.407(15) .
C13 H13 0.9500 .
C13 C14 1.411(16) .
C14 H14 0.9500 .
C14 C15 1.331(15) .
C15 C16 1.420(18) .
C15 O1 1.350(13) .
C16 C17 1.418(14) .
C16 C20 1.516(14) .
C17 C18 1.422(15) .
C18 H18 0.9500 .
C18 C19 1.290(15) .
C19 H19 0.9500 .
C20 C21 1.302(15) .
C20 C29 1.438(14) .
C21 C22 1.384(16) .
C21 O3 1.374(13) .
C22 H22 0.9500 .
C22 C23 1.339(15) .
C23 H23 0.9500 .
C23 C24 1.382(15) .
C24 C25 1.403(15) .
C24 C29 1.452(14) .
C25 H25 0.9500 .
C25 C26 1.428(17) .
C26 C27 1.351(16) .
C26 C30 1.473(17) .
C27 H27 0.9500 .
C27 C28 1.297(15) .
C28 H28 0.9500 .
C28 C29 1.467(15) .
C30 C31 1.171(16) .
C31 C32 1.434(17) .
C32 C33 1.381(14) .
C32 C36 1.416(15) .
C33 H33 0.9500 .
C33 C34 1.333(14) .
C34 H34 0.9500 .
C34 N5 1.375(12) .
C35 H35 0.9500 .
C35 C36 1.394(14) .
C35 N5 1.328(11) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C37 C38 1.364(14) .
C37 N4 1.403(13) .
C38 H38 0.9500 .
C38 C39 1.441(15) .
C39 C40 1.415(14) .
C39 C42 1.341(15) .
C40 H40 0.9500 .
C40 C41 1.398(14) .
C41 H41 0.9500 .
C41 N4 1.288(13) .
C42 C43 1.190(16) .
C43 C44 1.523(19) .
C44 C45 1.314(16) .
C44 C53 1.424(18) .
C45 H45 0.9500 .
C45 C46 1.409(14) .
C46 C47 1.362(14) .
C46 C51 1.424(15) .
C47 H47 0.9500 .
C47 C48 1.395(14) .
C48 H48 0.9500 .
C48 C49 1.458(17) .
C49 C50 1.341(16) .
C49 O5 1.402(10) .
C50 C51 1.415(14) .
C50 C54 1.440(16) .
C51 C52 1.449(15) .
C52 H52 0.9500 .
C52 C53 1.426(16) .
C53 H53 0.9500 .
C54 C55 1.301(17) .
C54 C63 1.477(15) .
C55 C56 1.398(19) .
C55 O7 1.436(12) .
C56 H56 0.9500 .
C56 C57 1.42(2) .
C57 H57 0.9500 .
C57 C58 1.35(2) .
C58 C59 1.456(17) .
C58 C63 1.355(18) .
C59 H59 0.9500 .
C59 C60 1.307(17) .
C60 C61 1.411(18) .
C60 C64 1.472(16) .
C61 H61 0.9500 .
C61 C62 1.315(15) .
C62 H62 0.9500 .
C62 C63 1.410(17) .
C64 C65 1.182(13) .
C65 C66 1.413(17) .
C66 C67 1.415(18) .
C66 C70 1.421(18) .
C67 H67 0.9500 .
C67 C68 1.371(16) .
C68 H68 0.9500 .
C68 N6 1.304(13) .
C69 H69 0.9500 .
C69 C70 1.338(13) .
C69 N6 1.362(14) .
C70 H70 0.9500 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C71 O1 1.35(2) .
C71 O2 1.46(3) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C72 O2 1.56(3) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C73 O3 1.422(13) .
C73 O4 1.389(14) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C74 O4 1.455(17) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C75 H75C 0.9900 .
C75 H75D 0.9900 .
C75 O5 1.54(2) .
C75 O6A 1.25(2) .
C75 O6B 1.52(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 1.419(19) .
C76 O6B 1.36(2) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C77 H77C 0.9900 .
C77 H77D 0.9900 .
C77 O8A 1.44(2) .
C77 O7 1.411(17) .
C77 O8B 1.38(2) .
C78A H78A 0.9800 .
C78A H78B 0.9800 .
C78A H78C 0.9800 .
C78A O8A 1.46(3) .
Fe1 N1 1.829(11) .
Fe1 N2 1.997(11) .
Fe1 N3 2.063(10) .
Fe1 N4 2.009(9) .
Fe1 N5 2.004(7) 3_546
Fe1 N6 2.039(8) 3_454
C78B H78D 0.9800 .
C78B H78E 0.9800 .
C78B H78F 0.9800 .
C78B O8B 1.42(2) .
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 0.402 -0.187 1549.0 333.7
2 0.500 0.902 -0.657 1549.0 333.7
