#------------------------------------------------------------------------------
#$Date: 2020-02-04 21:59:36 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/54/7125451.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_7125451
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             2019-11-12
_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                 105.495(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.8352(13)
_cell_length_b                   16.6477(6)
_cell_length_c                   17.9355(6)
_cell_measurement_reflns_used    5932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.95
_cell_measurement_theta_min      2.88
_cell_volume                     9160.0(6)
_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      99.72
_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  0.1474
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28991
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        59.083
_diffrn_reflns_theta_max         59.083
_diffrn_reflns_theta_min         2.881
_diffrn_source_type              Microfocus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1305 before and 0.0948 after correction. The Ratio of minimum to maximum transmission is 0.8385. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 2015 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(8)
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12303
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1105P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.2000
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.861
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                6955
_reflns_number_total             12303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09063k2.cif
_cod_data_source_block           1CH3OH_100K
_cod_depositor_comments
'Adding full bibliography for 7125447--7125452.cif.'
_cod_database_code               7125451
_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   0.906
_shelx_estimated_absorpt_t_min   0.823
_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
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 O5-C75
 1.45 with sigma of 0.02
 C75-O6
 1.45 with sigma of 0.02
 O6-C76
 1.45 with sigma of 0.02
3. Rigid bond restraints
 O8, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41
 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(C19) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C77(H77A,H77B)
5.b Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C76(H76A,H76B,H76C)
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:
 C72(H72A,H72B,H72C), C78(H78A,H78B,H78C), B1(H1A,H1B,H1C), B2(H2A,H2B,H2C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 848.0 electrons were found in a volume of 3165.3Å^3 in 1-CH³OH-100K void. This is consistent with the presence of about 12[CH3OH ] per formula unit which account for 864.0 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
Fe1 Fe 0.26455(5) 0.44495(8) 0.73526(7) 0.0653(4) Uani 1 1 d . .
O1 O 0.72465(19) 0.1140(3) 0.9723(3) 0.0620(15) Uani 1 1 d . .
O2 O 0.7730(2) 0.2200(3) 1.0227(4) 0.0721(17) Uani 1 1 d . .
O3 O 0.6233(2) -0.0305(4) 0.8596(4) 0.103(3) Uani 1 1 d . .
O4 O 0.5971(5) -0.1486(8) 0.8005(8) 0.171(4) Uani 1 1 d . U
O5 O -0.1363(2) 0.9869(6) 0.5264(4) 0.102(2) Uani 1 1 d D .
O6 O -0.1185(5) 1.1288(8) 0.5466(8) 0.178(5) Uani 1 1 d D U
O7 O -0.1464(3) 0.7476(6) 0.5851(4) 0.119(3) Uani 1 1 d . .
O8 O -0.1640(5) 0.6164(9) 0.5953(7) 0.181(7) Uani 1 1 d . U
N1 N 0.2960(3) 0.5499(5) 0.7496(4) 0.066(2) Uani 1 1 d . .
N2 N 0.2342(3) 0.3408(5) 0.7218(4) 0.083(3) Uani 1 1 d . .
N3 N 0.3208(3) 0.3850(4) 0.7537(4) 0.064(2) Uani 1 1 d . .
N4 N 0.2074(3) 0.5048(5) 0.7185(4) 0.080(2) Uani 1 1 d . .
N5 N 0.7590(3) -0.0506(5) 1.6204(4) 0.075(2) Uani 1 1 d . .
N6 N -0.2276(3) 0.9455(5) -0.1477(4) 0.077(2) Uani 1 1 d . .
C1 C 0.3077(3) 0.6137(6) 0.7647(5) 0.071(3) Uani 1 1 d . .
C2 C 0.2171(4) 0.2770(7) 0.7032(5) 0.089(3) Uani 1 1 d . .
C3 C 0.3554(3) 0.4088(5) 0.7228(5) 0.067(2) Uani 1 1 d . .
H3 H 0.350931 0.452246 0.687259 0.081 Uiso 1 1 calc R .
C4 C 0.3945(3) 0.3717(5) 0.7422(6) 0.080(3) Uani 1 1 d . .
H4 H 0.417002 0.392018 0.721813 0.096 Uiso 1 1 calc R .
C5 C 0.4030(3) 0.3072(6) 0.7893(8) 0.101(4) Uani 1 1 d . .
C6 C 0.3710(4) 0.2805(6) 0.8172(7) 0.097(4) Uani 1 1 d . .
H6 H 0.375721 0.234304 0.849466 0.116 Uiso 1 1 calc R .
C7 C 0.3300(3) 0.3195(5) 0.7999(5) 0.075(3) Uani 1 1 d . .
H7 H 0.308026 0.298926 0.821666 0.090 Uiso 1 1 calc R .
C8 C 0.4443(4) 0.2698(6) 0.8096(8) 0.115(5) Uani 1 1 d . .
C9 C 0.4816(4) 0.2426(7) 0.8345(10) 0.146(6) Uani 1 1 d . .
C10 C 0.5228(4) 0.2079(8) 0.8602(9) 0.128(5) Uani 1 1 d . .
C11 C 0.5588(3) 0.2491(6) 0.8564(7) 0.098(4) Uani 1 1 d . .
H11 H 0.555365 0.300360 0.832289 0.118 Uiso 1 1 calc R .
C12 C 0.6027(3) 0.2178(6) 0.8879(6) 0.088(3) Uani 1 1 d . .
C13 C 0.6395(3) 0.2616(5) 0.8871(5) 0.076(3) Uani 1 1 d . .
H13 H 0.636437 0.314247 0.865799 0.091 Uiso 1 1 calc R .
C14 C 0.6801(3) 0.2300(5) 0.9167(5) 0.064(2) Uani 1 1 d . .
H14 H 0.705194 0.261485 0.918197 0.076 Uiso 1 1 calc R .
C15 C 0.6848(3) 0.1505(4) 0.9449(5) 0.058(2) Uani 1 1 d . .
C16 C 0.6491(3) 0.1051(5) 0.9488(5) 0.062(2) Uani 1 1 d . .
C17 C 0.6073(3) 0.1392(5) 0.9209(7) 0.088(3) Uani 1 1 d . .
C18 C 0.5677(4) 0.0985(7) 0.9249(8) 0.124(5) Uani 1 1 d . .
H18 H 0.570376 0.047902 0.950193 0.149 Uiso 1 1 calc R .
C19 C 0.5281(4) 0.1278(7) 0.8955(9) 0.136(5) Uani 1 1 d . U
H19 H 0.503180 0.096999 0.897128 0.164 Uiso 1 1 calc R .
C20 C 0.6546(3) 0.0218(5) 0.9816(5) 0.065(2) Uani 1 1 d . .
C21 C 0.6391(3) -0.0442(6) 0.9369(5) 0.078(3) Uani 1 1 d . .
C22 C 0.6402(3) -0.1216(6) 0.9686(6) 0.075(3) Uani 1 1 d . .
H22 H 0.630063 -0.166441 0.935908 0.090 Uiso 1 1 calc R .
C23 C 0.6560(3) -0.1321(5) 1.0465(6) 0.072(3) Uani 1 1 d . .
H23 H 0.655113 -0.183928 1.068134 0.086 Uiso 1 1 calc R .
C24 C 0.6733(3) -0.0681(5) 1.0949(5) 0.066(2) Uani 1 1 d . .
C25 C 0.6898(3) -0.0778(6) 1.1762(5) 0.077(3) Uani 1 1 d . .
H25 H 0.690184 -0.129983 1.197763 0.092 Uiso 1 1 calc R .
C26 C 0.7051(4) -0.0142(6) 1.2246(5) 0.073(3) Uani 1 1 d . .
C27 C 0.7026(3) 0.0650(5) 1.1916(6) 0.074(3) Uani 1 1 d . .
H27 H 0.712714 0.110010 1.224009 0.089 Uiso 1 1 calc R .
C28 C 0.6858(3) 0.0757(5) 1.1143(5) 0.069(3) Uani 1 1 d . .
H28 H 0.684239 0.128556 1.093887 0.083 Uiso 1 1 calc R .
C29 C 0.6708(3) 0.0116(5) 1.0636(5) 0.062(2) Uani 1 1 d . .
C30 C 0.7212(4) -0.0256(5) 1.3070(6) 0.080(3) Uani 1 1 d . .
C31 C 0.7321(4) -0.0335(6) 1.3742(6) 0.093(4) Uani 1 1 d . .
C32 C 0.7437(4) -0.0389(6) 1.4560(6) 0.089(3) Uani 1 1 d . .
C33 C 0.7484(4) 0.0247(7) 1.5007(6) 0.087(3) Uani 1 1 d . .
H33 H 0.746420 0.076485 1.477764 0.105 Uiso 1 1 calc R .
C34 C 0.7567(4) 0.0184(8) 1.5840(6) 0.102(4) Uani 1 1 d . .
H34 H 0.760605 0.066472 1.613645 0.123 Uiso 1 1 calc R .
C35 C 0.7585(7) -0.1157(7) 1.5738(7) 0.159(8) Uani 1 1 d . .
H35 H 0.762389 -0.167408 1.597040 0.191 Uiso 1 1 calc R .
C36 C 0.7527(7) -0.1106(7) 1.4981(7) 0.157(8) Uani 1 1 d . .
H36 H 0.754868 -0.158527 1.470561 0.188 Uiso 1 1 calc R .
C37 C 0.2025(4) 0.5692(5) 0.7600(5) 0.078(3) Uani 1 1 d . .
H37 H 0.226064 0.584340 0.802567 0.094 Uiso 1 1 calc R .
C38 C 0.1643(4) 0.6157(6) 0.7440(5) 0.087(3) Uani 1 1 d . .
H38 H 0.161725 0.659904 0.775957 0.105 Uiso 1 1 calc R .
C39 C 0.1316(4) 0.5962(7) 0.6826(6) 0.087(3) Uani 1 1 d . .
C40 C 0.1362(5) 0.5273(8) 0.6379(6) 0.117(4) Uani 1 1 d . U
H40 H 0.113133 0.510481 0.595332 0.140 Uiso 1 1 calc R .
C41 C 0.1739(4) 0.4874(8) 0.6577(7) 0.107(4) Uani 1 1 d . U
H41 H 0.177245 0.443251 0.626148 0.128 Uiso 1 1 calc R .
C42 C 0.0932(5) 0.6458(9) 0.6650(6) 0.109(4) Uani 1 1 d . .
C43 C 0.0592(5) 0.6864(10) 0.6473(6) 0.107(4) Uani 1 1 d . .
C44 C 0.0190(4) 0.7312(8) 0.6214(6) 0.091(3) Uani 1 1 d . .
C45 C 0.0179(4) 0.8104(8) 0.6377(6) 0.093(4) Uani 1 1 d . .
H45 H 0.043559 0.835658 0.668120 0.112 Uiso 1 1 calc R .
C46 C -0.0211(4) 0.8572(7) 0.6101(6) 0.092(4) Uani 1 1 d . .
C47 C -0.0224(4) 0.9409(8) 0.6297(7) 0.112(4) Uani 1 1 d . .
H47 H 0.002295 0.965657 0.663544 0.135 Uiso 1 1 calc R .
C48 C -0.0602(4) 0.9853(8) 0.5986(7) 0.110(4) Uani 1 1 d . .
H48 H -0.060613 1.041440 0.607924 0.132 Uiso 1 1 calc R .
C49 C -0.0983(4) 0.9457(9) 0.5523(6) 0.099(4) Uani 1 1 d . .
C50 C -0.0977(4) 0.8664(8) 0.5354(5) 0.091(4) Uani 1 1 d . .
C51 C -0.0595(3) 0.8180(7) 0.5637(5) 0.084(3) Uani 1 1 d . .
C52 C -0.0566(4) 0.7358(8) 0.5466(6) 0.088(3) Uani 1 1 d . .
H52 H -0.081230 0.709865 0.513801 0.106 Uiso 1 1 calc R .
C53 C -0.0197(5) 0.6927(9) 0.5756(6) 0.104(4) Uani 1 1 d . .
H53 H -0.019455 0.636706 0.565572 0.125 Uiso 1 1 calc R .
C54 C -0.1370(4) 0.8271(7) 0.4818(6) 0.091(3) Uani 1 1 d . .
C55 C -0.1583(4) 0.7641(8) 0.5063(6) 0.103(4) Uani 1 1 d . .
C56 C -0.1941(4) 0.7273(9) 0.4562(6) 0.120(5) Uani 1 1 d . .
H56 H -0.209501 0.687191 0.475813 0.144 Uiso 1 1 calc R .
C57 C -0.2074(4) 0.7466(8) 0.3811(6) 0.101(4) Uani 1 1 d . .
H57 H -0.229926 0.716258 0.347392 0.121 Uiso 1 1 calc R .
C58 C -0.1879(4) 0.8130(6) 0.3508(5) 0.079(3) Uani 1 1 d . .
C59 C -0.2016(3) 0.8363(6) 0.2745(5) 0.075(3) Uani 1 1 d . .
H59 H -0.226031 0.810334 0.241034 0.090 Uiso 1 1 calc R .
C60 C -0.1808(4) 0.8959(6) 0.2459(5) 0.075(3) Uani 1 1 d . .
C61 C -0.1425(3) 0.9311(7) 0.2931(5) 0.089(3) Uani 1 1 d . .
H61 H -0.126464 0.969413 0.272571 0.106 Uiso 1 1 calc R .
C62 C -0.1291(3) 0.9085(6) 0.3696(5) 0.083(3) Uani 1 1 d . .
H62 H -0.104247 0.934024 0.402140 0.100 Uiso 1 1 calc R .
C63 C -0.1503(3) 0.8500(7) 0.4015(5) 0.079(3) Uani 1 1 d . .
C64 C -0.1946(3) 0.9178(5) 0.1633(5) 0.074(3) Uani 1 1 d . .
C65 C -0.2031(3) 0.9295(5) 0.0966(5) 0.064(2) Uani 1 1 d . .
C66 C -0.2117(3) 0.9375(5) 0.0133(5) 0.067(2) Uani 1 1 d . .
C67 C -0.2517(3) 0.9120(5) -0.0359(5) 0.071(3) Uani 1 1 d . .
H67 H -0.274177 0.892247 -0.015156 0.086 Uiso 1 1 calc R .
C68 C -0.2574(3) 0.9162(5) -0.1131(5) 0.065(2) Uani 1 1 d . .
H68 H -0.284220 0.897235 -0.145576 0.079 Uiso 1 1 calc R .
C69 C -0.1882(3) 0.9672(5) -0.0984(5) 0.071(3) Uani 1 1 d . .
H69 H -0.165619 0.984547 -0.120116 0.085 Uiso 1 1 calc R .
C70 C -0.1801(3) 0.9648(5) -0.0195(4) 0.068(3) Uani 1 1 d . .
H70 H -0.152733 0.981956 0.012390 0.082 Uiso 1 1 calc R .
C71 C 0.7625(3) 0.1597(6) 0.9697(6) 0.074(3) Uani 1 1 d . .
H71A H 0.787661 0.122712 0.977673 0.089 Uiso 1 1 calc R .
H71B H 0.757578 0.183273 0.917331 0.089 Uiso 1 1 calc R .
C72 C 0.7878(4) 0.1927(7) 1.0997(6) 0.098(4) Uani 1 1 d . .
H72A H 0.813791 0.159265 1.105284 0.148 Uiso 1 1 calc GR .
H72B H 0.764834 0.161013 1.112838 0.148 Uiso 1 1 calc GR .
H72C H 0.795055 0.238953 1.134655 0.148 Uiso 1 1 calc GR .
C73 C 0.5907(6) -0.0809(8) 0.8211(10) 0.179(10) Uani 1 1 d . .
H73A H 0.570391 -0.086384 0.853984 0.215 Uiso 1 1 calc R .
H73B H 0.574621 -0.051910 0.773867 0.215 Uiso 1 1 calc R .
C74 C 0.6236(8) -0.162(2) 0.7574(18) 0.30(2) Uani 1 1 d . U
H74A H 0.624320 -0.220122 0.747158 0.456 Uiso 1 1 calc R .
H74B H 0.613419 -0.133381 0.708349 0.456 Uiso 1 1 calc R .
H74C H 0.652954 -0.143948 0.784475 0.456 Uiso 1 1 calc R .
C75 C -0.1341(6) 1.0639(9) 0.5040(12) 0.181(9) Uani 1 1 d D U
H75A H -0.117847 1.061637 0.464045 0.218 Uiso 1 1 calc R .
H75B H -0.164448 1.078094 0.476115 0.218 Uiso 1 1 calc R .
C76 C -0.1481(7) 1.1326(17) 0.5923(10) 0.216(10) Uani 1 1 d D U
H76A H -0.140801 1.178408 0.627690 0.323 Uiso 1 1 calc R .
H76B H -0.177726 1.139062 0.558812 0.323 Uiso 1 1 calc R .
H76C H -0.146323 1.082867 0.622238 0.323 Uiso 1 1 calc R .
C77 C -0.1708(6) 0.6899(14) 0.6131(9) 0.163(7) Uani 1 1 d . U
H77A H -0.163732 0.694588 0.670105 0.196 Uiso 1 1 calc R .
H77B H -0.202170 0.702254 0.592178 0.196 Uiso 1 1 calc R .
C78 C -0.1206(6) 0.5821(12) 0.6351(11) 0.217(12) Uani 1 1 d . .
H78A H -0.099101 0.599246 0.608135 0.325 Uiso 1 1 calc GR .
H78B H -0.122444 0.523343 0.634532 0.325 Uiso 1 1 calc GR .
H78C H -0.111722 0.601145 0.688708 0.325 Uiso 1 1 calc GR .
B1 B 0.3222(5) 0.7018(7) 0.7870(8) 0.102(5) Uani 1 1 d . .
H1A H 0.325055 0.730628 0.740973 0.153 Uiso 1 1 calc GR .
H1B H 0.350274 0.701671 0.826269 0.153 Uiso 1 1 calc GR .
H1C H 0.300283 0.728561 0.807727 0.153 Uiso 1 1 calc GR .
B2 B 0.1986(6) 0.1929(9) 0.6732(10) 0.133(7) Uani 1 1 d . .
H2A H 0.216247 0.169481 0.641677 0.200 Uiso 1 1 calc GR .
H2B H 0.168380 0.198715 0.641821 0.200 Uiso 1 1 calc GR .
H2C H 0.199362 0.157723 0.717386 0.200 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
N1 Fe1 N3 91.1(3) . .
N1 Fe1 N4 89.3(3) . .
N1 Fe1 N5 90.2(3) . 3_454
N1 Fe1 N6 86.8(3) . 3_546
N2 Fe1 N1 179.3(4) . .
N2 Fe1 N3 88.3(3) . .
N2 Fe1 N4 91.3(4) . .
N2 Fe1 N5 90.1(3) . 3_454
N2 Fe1 N6 92.9(3) . 3_546
N3 Fe1 N4 178.9(3) . .
N3 Fe1 N5 91.0(3) . 3_454
N3 Fe1 N6 88.5(3) . 3_546
N4 Fe1 N5 90.0(3) . 3_454
N4 Fe1 N6 90.5(3) . 3_546
N5 Fe1 N6 176.9(4) 3_454 3_546
C15 O1 C71 117.2(6) . .
C71 O2 C72 113.8(7) . .
C21 O3 C73 115.8(10) . .
C73 O4 C74 122(2) . .
C49 O5 C75 118.1(11) . .
C75 O6 C76 99.5(17) . .
C55 O7 C77 118.1(10) . .
C77 O8 C78 116.1(16) . .
C1 N1 Fe1 166.4(9) . .
C2 N2 Fe1 170.2(8) . .
C3 N3 Fe1 123.5(5) . .
C7 N3 Fe1 122.6(7) . .
C7 N3 C3 113.8(8) . .
C37 N4 Fe1 123.1(7) . .
C41 N4 Fe1 120.2(7) . .
C41 N4 C37 116.2(10) . .
C34 N5 Fe1 121.1(7) . 3_546
C34 N5 C35 113.6(9) . .
C35 N5 Fe1 125.3(7) . 3_546
C68 N6 Fe1 123.9(6) . 3_454
C68 N6 C69 115.5(8) . .
C69 N6 Fe1 120.1(7) . 3_454
N1 C1 B1 177.7(12) . .
N2 C2 B2 173.6(14) . .
N3 C3 H3 118.9 . .
C4 C3 N3 122.1(8) . .
C4 C3 H3 118.9 . .
C3 C4 H4 118.5 . .
C3 C4 C5 123.0(11) . .
C5 C4 H4 118.5 . .
C4 C5 C8 122.1(12) . .
C6 C5 C4 117.1(10) . .
C6 C5 C8 120.7(10) . .
C5 C6 H6 119.3 . .
C5 C6 C7 121.4(9) . .
C7 C6 H6 119.3 . .
N3 C7 C6 122.5(10) . .
N3 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
C9 C8 C5 172.8(16) . .
C8 C9 C10 176.7(17) . .
C9 C10 C19 120.6(11) . .
C11 C10 C9 120.6(10) . .
C11 C10 C19 118.7(10) . .
C10 C11 H11 118.7 . .
C10 C11 C12 122.5(9) . .
C12 C11 H11 118.7 . .
C13 C12 C11 122.3(8) . .
C13 C12 C17 119.6(9) . .
C17 C12 C11 118.2(9) . .
C12 C13 H13 119.7 . .
C14 C13 C12 120.6(8) . .
C14 C13 H13 119.7 . .
C13 C14 H14 120.0 . .
C13 C14 C15 120.0(8) . .
C15 C14 H14 120.0 . .
O1 C15 C14 122.9(8) . .
O1 C15 C16 115.7(7) . .
C16 C15 C14 121.3(8) . .
C15 C16 C17 118.2(7) . .
C15 C16 C20 120.9(8) . .
C17 C16 C20 120.9(8) . .
C12 C17 C18 117.0(9) . .
C16 C17 C12 120.0(8) . .
C16 C17 C18 123.0(8) . .
C17 C18 H18 118.1 . .
C19 C18 C17 123.9(10) . .
C19 C18 H18 118.1 . .
C10 C19 H19 120.2 . .
C18 C19 C10 119.6(12) . .
C18 C19 H19 120.2 . .
C21 C20 C16 121.7(8) . .
C21 C20 C29 118.6(8) . .
C29 C20 C16 119.0(8) . .
O3 C21 C20 116.0(8) . .
O3 C21 C22 121.8(9) . .
C20 C21 C22 122.2(8) . .
C21 C22 H22 120.2 . .
C23 C22 C21 119.6(9) . .
C23 C22 H22 120.2 . .
C22 C23 H23 119.4 . .
C22 C23 C24 121.2(8) . .
C24 C23 H23 119.4 . .
C23 C24 C25 122.0(8) . .
C23 C24 C29 119.5(8) . .
C25 C24 C29 118.2(8) . .
C24 C25 H25 118.9 . .
C26 C25 C24 122.2(8) . .
C26 C25 H25 118.9 . .
C25 C26 C27 118.3(8) . .
C25 C26 C30 121.1(8) . .
C27 C26 C30 120.5(9) . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.2(9) . .
C28 C27 H27 119.9 . .
C27 C28 H28 118.8 . .
C27 C28 C29 122.5(8) . .
C29 C28 H28 118.8 . .
C20 C29 C24 118.6(8) . .
C28 C29 C20 122.9(8) . .
C28 C29 C24 118.5(8) . .
C31 C30 C26 176.5(12) . .
C30 C31 C32 176.4(11) . .
C33 C32 C31 122.5(9) . .
C33 C32 C36 112.7(10) . .
C36 C32 C31 124.8(10) . .
C32 C33 H33 119.0 . .
C32 C33 C34 122.1(10) . .
C34 C33 H33 119.0 . .
N5 C34 C33 123.1(11) . .
N5 C34 H34 118.5 . .
C33 C34 H34 118.5 . .
N5 C35 H35 118.2 . .
C36 C35 N5 123.5(11) . .
C36 C35 H35 118.2 . .
C32 C36 H36 118.0 . .
C35 C36 C32 124.0(11) . .
C35 C36 H36 118.0 . .
N4 C37 H37 118.3 . .
N4 C37 C38 123.4(9) . .
C38 C37 H37 118.3 . .
C37 C38 H38 120.8 . .
C39 C38 C37 118.4(10) . .
C39 C38 H38 120.8 . .
C38 C39 C40 118.8(12) . .
C38 C39 C42 118.0(11) . .
C40 C39 C42 123.1(11) . .
C39 C40 H40 120.9 . .
C41 C40 C39 118.1(11) . .
C41 C40 H40 120.9 . .
N4 C41 H41 117.5 . .
C40 C41 N4 124.9(11) . .
C40 C41 H41 117.5 . .
C43 C42 C39 177.2(15) . .
C42 C43 C44 176.0(13) . .
C45 C44 C43 120.4(11) . .
C45 C44 C53 119.4(13) . .
C53 C44 C43 120.2(13) . .
C44 C45 H45 119.2 . .
C44 C45 C46 121.6(11) . .
C46 C45 H45 119.2 . .
C47 C46 C45 121.2(10) . .
C51 C46 C45 118.4(11) . .
C51 C46 C47 120.3(11) . .
C46 C47 H47 120.2 . .
C48 C47 C46 119.6(11) . .
C48 C47 H47 120.2 . .
C47 C48 H48 120.2 . .
C47 C48 C49 119.5(13) . .
C49 C48 H48 120.2 . .
O5 C49 C48 120.2(13) . .
O5 C49 C50 118.6(10) . .
C50 C49 C48 121.1(12) . .
C49 C50 C51 121.9(10) . .
C49 C50 C54 120.5(11) . .
C51 C50 C54 117.5(11) . .
C50 C51 C46 117.3(11) . .
C52 C51 C46 118.0(11) . .
C52 C51 C50 124.6(10) . .
C51 C52 H52 119.0 . .
C53 C52 C51 122.1(11) . .
C53 C52 H52 119.0 . .
C44 C53 H53 119.8 . .
C52 C53 C44 120.4(13) . .
C52 C53 H53 119.8 . .
C55 C54 C50 121.4(9) . .
C55 C54 C63 118.7(9) . .
C63 C54 C50 119.7(9) . .
O7 C55 C54 116.7(9) . .
O7 C55 C56 121.6(10) . .
C54 C55 C56 121.0(10) . .
C55 C56 H56 119.0 . .
C57 C56 C55 121.9(11) . .
C57 C56 H56 119.0 . .
C56 C57 H57 119.7 . .
C56 C57 C58 120.7(10) . .
C58 C57 H57 119.7 . .
C59 C58 C57 122.4(10) . .
C59 C58 C63 119.9(9) . .
C63 C58 C57 117.4(9) . .
C58 C59 H59 119.3 . .
C60 C59 C58 121.4(10) . .
C60 C59 H59 119.3 . .
C59 C60 C61 120.3(9) . .
C59 C60 C64 120.8(9) . .
C61 C60 C64 118.5(10) . .
C60 C61 H61 120.9 . .
C62 C61 C60 118.1(9) . .
C62 C61 H61 120.9 . .
C61 C62 H62 118.4 . .
C61 C62 C63 123.1(10) . .
C63 C62 H62 118.4 . .
C58 C63 C54 119.5(9) . .
C62 C63 C54 123.4(9) . .
C62 C63 C58 117.0(8) . .
C65 C64 C60 173.7(10) . .
C64 C65 C66 175.1(9) . .
C67 C66 C65 120.6(9) . .
C70 C66 C65 120.9(8) . .
C70 C66 C67 118.4(8) . .
C66 C67 H67 120.7 . .
C68 C67 C66 118.7(9) . .
C68 C67 H67 120.7 . .
N6 C68 H68 117.7 . .
C67 C68 N6 124.6(9) . .
C67 C68 H68 117.7 . .
N6 C69 H69 118.5 . .
C70 C69 N6 123.0(9) . .
C70 C69 H69 118.5 . .
C66 C70 H70 120.2 . .
C69 C70 C66 119.7(9) . .
C69 C70 H70 120.2 . .
O1 C71 H71A 108.6 . .
O1 C71 H71B 108.6 . .
O2 C71 O1 114.8(8) . .
O2 C71 H71A 108.6 . .
O2 C71 H71B 108.6 . .
H71A C71 H71B 107.5 . .
O2 C72 H72A 109.5 . .
O2 C72 H72B 109.5 . .
O2 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O3 C73 H73A 106.4 . .
O3 C73 H73B 106.4 . .
O4 C73 O3 123.7(17) . .
O4 C73 H73A 106.4 . .
O4 C73 H73B 106.4 . .
H73A C73 H73B 106.5 . .
O4 C74 H74A 109.5 . .
O4 C74 H74B 109.5 . .
O4 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O5 C75 H75A 104.9 . .
O5 C75 H75B 104.9 . .
O6 C75 O5 129.5(17) . .
O6 C75 H75A 104.9 . .
O6 C75 H75B 104.9 . .
H75A C75 H75B 105.8 . .
O6 C76 H76A 109.5 . .
O6 C76 H76B 109.5 . .
O6 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O7 C77 H77A 108.7 . .
O7 C77 H77B 108.7 . .
O8 C77 O7 114.3(18) . .
O8 C77 H77A 108.7 . .
O8 C77 H77B 108.7 . .
H77A C77 H77B 107.6 . .
O8 C78 H78A 109.5 . .
O8 C78 H78B 109.5 . .
O8 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
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 . .
C2 B2 H2A 109.5 . .
C2 B2 H2B 109.5 . .
C2 B2 H2C 109.5 . .
H2A B2 H2B 109.5 . .
H2A B2 H2C 109.5 . .
H2B B2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.996(8) .
Fe1 N2 1.968(9) .
Fe1 N3 2.000(7) .
Fe1 N4 2.025(9) .
Fe1 N5 2.021(7) 3_454
Fe1 N6 2.047(8) 3_546
O1 C15 1.373(9) .
O1 C71 1.437(10) .
O2 C71 1.361(10) .
O2 C72 1.410(11) .
O3 C21 1.361(10) .
O3 C73 1.370(13) .
O4 C73 1.220(17) .
O4 C74 1.31(2) .
O5 C49 1.358(14) .
O5 C75 1.351(15) .
O6 C75 1.341(16) .
O6 C76 1.404(17) .
O7 C55 1.389(11) .
O7 C77 1.409(16) .
O8 C77 1.30(3) .
O8 C78 1.49(2) .
N1 C1 1.133(10) .
N2 C2 1.200(12) .
N3 C3 1.413(12) .
N3 C7 1.354(10) .
N4 C37 1.338(11) .
N4 C41 1.338(13) .
N5 C34 1.314(14) .
N5 C35 1.365(13) .
N6 C68 1.355(11) .
N6 C69 1.374(11) .
C1 B1 1.558(16) .
C2 B2 1.557(18) .
C3 H3 0.9500 .
C3 C4 1.349(12) .
C4 H4 0.9500 .
C4 C5 1.348(14) .
C5 C6 1.327(17) .
C5 C8 1.411(15) .
C6 H6 0.9500 .
C6 C7 1.418(15) .
C7 H7 0.9500 .
C8 C9 1.237(14) .
C9 C10 1.393(15) .
C10 C11 1.354(14) .
C10 C19 1.467(16) .
C11 H11 0.9500 .
C11 C12 1.455(13) .
C12 C13 1.384(13) .
C12 C17 1.426(12) .
C13 H13 0.9500 .
C13 C14 1.366(12) .
C14 H14 0.9500 .
C14 C15 1.410(11) .
C15 C16 1.384(11) .
C16 C17 1.407(12) .
C16 C20 1.499(11) .
C17 C18 1.451(14) .
C18 H18 0.9500 .
C18 C19 1.324(15) .
C19 H19 0.9500 .
C20 C21 1.372(13) .
C20 C29 1.434(12) .
C21 C22 1.406(13) .
C22 H22 0.9500 .
C22 C23 1.365(13) .
C23 H23 0.9500 .
C23 C24 1.391(12) .
C24 C25 1.420(12) .
C24 C29 1.435(11) .
C25 H25 0.9500 .
C25 C26 1.373(13) .
C26 C27 1.440(12) .
C26 C30 1.441(13) .
C27 H27 0.9500 .
C27 C28 1.357(12) .
C28 H28 0.9500 .
C28 C29 1.400(12) .
C30 C31 1.168(12) .
C31 C32 1.418(14) .
C32 C33 1.311(14) .
C32 C36 1.401(14) .
C33 H33 0.9500 .
C33 C34 1.450(14) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C35 C36 1.325(15) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C37 C38 1.405(14) .
C38 H38 0.9500 .
C38 C39 1.337(13) .
C39 C40 1.429(16) .
C39 C42 1.439(19) .
C40 H40 0.9500 .
C40 C41 1.335(16) .
C41 H41 0.9500 .
C42 C43 1.243(19) .
C43 C44 1.45(2) .
C44 C45 1.352(16) .
C44 C53 1.437(15) .
C45 H45 0.9500 .
C45 C46 1.439(16) .
C46 C47 1.440(18) .
C46 C51 1.438(13) .
C47 H47 0.9500 .
C47 C48 1.394(16) .
C48 H48 0.9500 .
C48 C49 1.436(15) .
C49 C50 1.355(17) .
C50 C51 1.434(16) .
C50 C54 1.507(14) .
C51 C52 1.411(15) .
C52 H52 0.9500 .
C52 C53 1.356(16) .
C53 H53 0.9500 .
C54 C55 1.383(14) .
C54 C63 1.441(13) .
C55 C56 1.391(15) .
C56 H56 0.9500 .
C56 C57 1.339(14) .
C57 H57 0.9500 .
C57 C58 1.444(15) .
C58 C59 1.375(12) .
C58 C63 1.434(13) .
C59 H59 0.9500 .
C59 C60 1.368(14) .
C60 C61 1.412(14) .
C60 C64 1.474(12) .
C61 H61 0.9500 .
C61 C62 1.376(12) .
C62 H62 0.9500 .
C62 C63 1.391(13) .
C64 C65 1.169(11) .
C65 C66 1.452(11) .
C66 C67 1.405(12) .
C66 C70 1.371(13) .
C67 H67 0.9500 .
C67 C68 1.350(12) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C69 C70 1.371(11) .
C70 H70 0.9500 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
B1 H1A 0.9800 .
B1 H1B 0.9800 .
B1 H1C 0.9800 .
B2 H2A 0.9800 .
B2 H2B 0.9800 .
B2 H2C 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 -0.105 -0.728 1582.7 424.0
2 0.500 0.440 -0.014 1582.7 424.0
