#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126736.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_7126736
loop_
_publ_author_name
'Hatzis, Gregory P.'
'Thomas, Christine M.'
_publ_section_title
;
 Metal-ligand cooperativity across two sites of a square planar iron(ii)
 complex ligated by a tetradentate PNNP ligand.
;
_journal_issue                   61
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8611
_journal_page_last               8614
_journal_paper_doi               10.1039/d0cc02152k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C38 H38 B2 Fe N2 P2'
_chemical_formula_sum            'C38 H38 B2 Fe N2 P2'
_chemical_formula_weight         662.11
_chemical_properties_physical    Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.204(2)
_cell_angle_beta                 92.996(2)
_cell_angle_gamma                105.812(2)
_cell_formula_units_Z            4
_cell_length_a                   14.1841(8)
_cell_length_b                   14.9374(9)
_cell_length_c                   23.6074(14)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.362
_cell_measurement_theta_min      2.935
_cell_volume                     4627.2(5)
_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      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            149163
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_min         2.885
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0631 before and 0.0579 after correction. The Ratio of minimum to maximum transmission is 0.9053. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane, tetrahydrofuran'
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.941
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         18967
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0654
_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)+(0.0953P)²+8.3228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15997
_reflns_number_total             18967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02152k2.cif
_cod_data_source_block           4-BH3
_cod_depositor_comments
;
Adding full bibliography for 7126735--7126738.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H76 B4 Fe2 N4 P4'
_cod_original_formula_weight         1324.22
_cod_original_formula_moiety         '2(C38 H38 B2 Fe N2 P2)'
_cod_original_formula_units_Z            2
_cod_database_code               7126736
_shelx_shelxl_version_number     2018/1
_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   0.974
_shelx_estimated_absorpt_t_min   0.888
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B4-H4B
 1.15 with sigma of 0.02
 B2-H2D
 1.15 with sigma of 0.02
 B3-H3C
 1.15 with sigma of 0.02
 B2-H2E
 1.15 with sigma of 0.02
 B1-H1E
 1.15 with sigma of 0.02
 B3-H3B
 1.15 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C39(H39A,H39B), C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44),
  C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63),
  C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.73191(3) 1.12977(3) 0.37839(2) 0.02833(12) Uani 1 1 d . . . . .
H1C H 0.807(3) 1.063(3) 0.3647(15) 0.030(9) Uiso 1 1 d . . . . .
H2C H 0.660(3) 1.193(3) 0.3955(17) 0.043(11) Uiso 1 1 d . . . . .
Fe2 Fe 0.67583(3) 1.35740(3) 0.79596(2) 0.02633(12) Uani 1 1 d . . . . .
H3A H 0.759(3) 1.454(3) 0.7985(18) 0.047(11) Uiso 1 1 d . . . . .
H4A H 0.604(2) 1.259(2) 0.7930(14) 0.025(8) Uiso 1 1 d . . . . .
P1 P 0.79588(6) 1.21913(6) 0.32256(4) 0.02839(18) Uani 1 1 d . . . . .
P2 P 0.82173(6) 1.19532(5) 0.46325(4) 0.02701(17) Uani 1 1 d . . . . .
P3 P 0.54992(6) 1.40699(6) 0.77996(3) 0.02670(17) Uani 1 1 d . . . . .
P4 P 0.71349(7) 1.40416(6) 0.89072(4) 0.03184(19) Uani 1 1 d . . . . .
N1 N 0.6577(2) 1.0319(2) 0.30497(15) 0.0393(7) Uani 1 1 d . . . . .
N2 N 0.6336(2) 1.0530(2) 0.41939(15) 0.0393(7) Uani 1 1 d . . . . .
N3 N 0.6863(2) 1.3356(2) 0.71003(12) 0.0314(6) Uani 1 1 d . . . . .
N4 N 0.7648(2) 1.2744(2) 0.79469(12) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.5627(3) 0.9719(3) 0.3175(2) 0.0517(11) Uani 1 1 d . . . . .
H1A H 0.543063 0.907425 0.288686 0.062 Uiso 1 1 calc R . . . .
H1B H 0.510290 1.002918 0.313031 0.062 Uiso 1 1 calc R . . . .
C2 C 0.5723(3) 0.9607(3) 0.3784(2) 0.0504(10) Uani 1 1 d . . . . .
H2A H 0.506074 0.941859 0.391157 0.060 Uiso 1 1 calc R . . . .
H2B H 0.603471 0.909056 0.379000 0.060 Uiso 1 1 calc R . . . .
C3 C 0.6716(3) 1.0448(2) 0.47455(18) 0.0402(8) Uani 1 1 d . . . . .
C4 C 0.6208(3) 0.9744(3) 0.5002(2) 0.0514(10) Uani 1 1 d . . . . .
H4 H 0.558947 0.930390 0.481235 0.062 Uiso 1 1 calc R . . . .
C5 C 0.6613(3) 0.9689(3) 0.5542(2) 0.0590(12) Uani 1 1 d . . . . .
H5 H 0.626828 0.920384 0.571502 0.071 Uiso 1 1 calc R . . . .
C6 C 0.7503(3) 1.0327(3) 0.5825(2) 0.0503(10) Uani 1 1 d . . . . .
H6 H 0.777268 1.028339 0.619039 0.060 Uiso 1 1 calc R . . . .
C7 C 0.8001(3) 1.1034(3) 0.55734(17) 0.0427(8) Uani 1 1 d . . . . .
H7 H 0.861021 1.148348 0.577105 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7621(2) 1.1093(2) 0.50359(16) 0.0345(7) Uani 1 1 d . . . . .
C9 C 0.9509(2) 1.1960(2) 0.46922(14) 0.0282(6) Uani 1 1 d . . . . .
C10 C 0.9728(3) 1.1097(3) 0.46477(17) 0.0391(8) Uani 1 1 d . . . . .
H10 H 0.921442 1.052341 0.462738 0.047 Uiso 1 1 calc R . . . .
C11 C 1.0703(3) 1.1070(3) 0.4633(2) 0.0515(10) Uani 1 1 d . . . . .
H11 H 1.084904 1.047518 0.459217 0.062 Uiso 1 1 calc R . . . .
C12 C 1.1447(3) 1.1894(3) 0.4676(2) 0.0513(10) Uani 1 1 d . . . . .
H12 H 1.211193 1.187593 0.467703 0.062 Uiso 1 1 calc R . . . .
C13 C 1.1234(3) 1.2759(3) 0.47174(18) 0.0465(9) Uani 1 1 d . . . . .
H13 H 1.175189 1.332916 0.473950 0.056 Uiso 1 1 calc R . . . .
C14 C 1.0271(2) 1.2796(2) 0.47272(16) 0.0351(7) Uani 1 1 d . . . . .
H14 H 1.012933 1.339066 0.475784 0.042 Uiso 1 1 calc R . . . .
C15 C 0.8278(3) 1.3135(2) 0.51240(15) 0.0321(7) Uani 1 1 d . . . . .
C16 C 0.7740(3) 1.3688(2) 0.49479(17) 0.0377(8) Uani 1 1 d . . . . .
H16 H 0.735382 1.346222 0.457196 0.045 Uiso 1 1 calc R . . . .
C17 C 0.7765(3) 1.4582(3) 0.53243(19) 0.0477(9) Uani 1 1 d . . . . .
H17 H 0.740956 1.496883 0.519933 0.057 Uiso 1 1 calc R . . . .
C18 C 0.8302(3) 1.4900(3) 0.5873(2) 0.0561(11) Uani 1 1 d . . . . .
H18 H 0.829680 1.549607 0.613090 0.067 Uiso 1 1 calc R . . . .
C19 C 0.8851(3) 1.4359(3) 0.60542(18) 0.0491(10) Uani 1 1 d . . . . .
H19 H 0.923530 1.459121 0.643071 0.059 Uiso 1 1 calc R . . . .
C20 C 0.8836(3) 1.3478(3) 0.56826(15) 0.0383(8) Uani 1 1 d . . . . .
H20 H 0.920667 1.310339 0.580722 0.046 Uiso 1 1 calc R . . . .
C21 C 0.6497(3) 1.0655(3) 0.25335(18) 0.0445(9) Uani 1 1 d . . . . .
C22 C 0.5834(3) 1.0105(3) 0.2039(2) 0.0623(13) Uani 1 1 d . . . . .
H22 H 0.539906 0.949532 0.203720 0.075 Uiso 1 1 calc R . . . .
C23 C 0.5810(4) 1.0450(4) 0.1549(2) 0.0750(16) Uani 1 1 d . . . . .
H23 H 0.535300 1.007033 0.121057 0.090 Uiso 1 1 calc R . . . .
C24 C 0.6444(4) 1.1347(4) 0.1537(2) 0.0643(13) Uani 1 1 d . . . . .
H24 H 0.641900 1.157967 0.119825 0.077 Uiso 1 1 calc R . . . .
C25 C 0.7105(3) 1.1880(3) 0.20329(17) 0.0521(10) Uani 1 1 d . . . . .
H25 H 0.754640 1.248582 0.203194 0.063 Uiso 1 1 calc R . . . .
C26 C 0.7140(3) 1.1552(3) 0.25325(15) 0.0375(8) Uani 1 1 d . . . . .
C27 C 0.7831(2) 1.3408(2) 0.33996(14) 0.0311(7) Uani 1 1 d . . . . .
C28 C 0.6916(3) 1.3549(3) 0.32900(17) 0.0406(8) Uani 1 1 d . . . . .
H28 H 0.637432 1.301874 0.307771 0.049 Uiso 1 1 calc R . . . .
C29 C 0.6788(3) 1.4457(3) 0.3488(2) 0.0524(10) Uani 1 1 d . . . . .
H29 H 0.616418 1.455059 0.340543 0.063 Uiso 1 1 calc R . . . .
C30 C 0.7572(3) 1.5227(3) 0.3805(2) 0.0542(10) Uani 1 1 d . . . . .
H30 H 0.748051 1.584635 0.394651 0.065 Uiso 1 1 calc R . . . .
C31 C 0.8481(3) 1.5102(3) 0.39188(19) 0.0467(9) Uani 1 1 d . . . . .
H31 H 0.901855 1.563571 0.413305 0.056 Uiso 1 1 calc R . . . .
C32 C 0.8613(3) 1.4191(2) 0.37183(16) 0.0385(8) Uani 1 1 d . . . . .
H32 H 0.923964 1.410398 0.379969 0.046 Uiso 1 1 calc R . . . .
C33 C 0.9215(3) 1.2392(2) 0.30210(14) 0.0335(7) Uani 1 1 d . . . . .
C34 C 0.9584(3) 1.3038(3) 0.26825(18) 0.0448(9) Uani 1 1 d . . . . .
H34 H 0.916880 1.336770 0.254900 0.054 Uiso 1 1 calc R . . . .
C35 C 1.0525(3) 1.3198(3) 0.25440(19) 0.0539(10) Uani 1 1 d . . . . .
H35 H 1.077047 1.364654 0.232426 0.065 Uiso 1 1 calc R . . . .
C36 C 1.1129(3) 1.2692(4) 0.2729(2) 0.0601(12) Uani 1 1 d . . . . .
H36 H 1.178136 1.278906 0.262769 0.072 Uiso 1 1 calc R . . . .
C37 C 1.0779(3) 1.2055(4) 0.3058(2) 0.0558(11) Uani 1 1 d . . . . .
H37 H 1.119198 1.171731 0.318382 0.067 Uiso 1 1 calc R . . . .
C38 C 0.9827(3) 1.1906(3) 0.32039(16) 0.0401(8) Uani 1 1 d . . . . .
H38 H 0.959100 1.146784 0.343167 0.048 Uiso 1 1 calc R . . . .
C39 C 0.8050(3) 1.2565(3) 0.73787(16) 0.0401(8) Uani 1 1 d . . . . .
H39A H 0.818348 1.193177 0.729271 0.048 Uiso 1 1 calc R . . . .
H39B H 0.868131 1.307086 0.740443 0.048 Uiso 1 1 calc R . . . .
C40 C 0.7323(3) 1.2571(3) 0.68838(16) 0.0387(8) Uani 1 1 d . . . . .
H40A H 0.767168 1.268047 0.654313 0.046 Uiso 1 1 calc R . . . .
H40B H 0.680561 1.193947 0.675400 0.046 Uiso 1 1 calc R . . . .
C41 C 0.5988(2) 1.3281(2) 0.67292(13) 0.0292(6) Uani 1 1 d . . . . .
C42 C 0.5881(3) 1.2910(2) 0.61198(15) 0.0370(7) Uani 1 1 d . . . . .
H42 H 0.639496 1.270326 0.593694 0.044 Uiso 1 1 calc R . . . .
C43 C 0.5023(3) 1.2844(3) 0.57802(15) 0.0427(8) Uani 1 1 d . . . . .
H43 H 0.495071 1.258844 0.536477 0.051 Uiso 1 1 calc R . . . .
C44 C 0.4272(3) 1.3148(3) 0.60429(16) 0.0452(9) Uani 1 1 d . . . . .
H44 H 0.368342 1.309442 0.580907 0.054 Uiso 1 1 calc R . . . .
C45 C 0.4384(3) 1.3530(3) 0.66483(16) 0.0396(8) Uani 1 1 d . . . . .
H45 H 0.387112 1.374375 0.682706 0.048 Uiso 1 1 calc R . . . .
C46 C 0.5229(2) 1.3604(2) 0.69943(13) 0.0294(6) Uani 1 1 d . . . . .
C47 C 0.4365(2) 1.3552(2) 0.80800(14) 0.0315(7) Uani 1 1 d . . . . .
C48 C 0.3794(3) 1.2605(3) 0.78175(17) 0.0420(8) Uani 1 1 d . . . . .
H48 H 0.395470 1.224897 0.746330 0.050 Uiso 1 1 calc R . . . .
C49 C 0.2984(3) 1.2174(3) 0.8072(2) 0.0569(12) Uani 1 1 d . . . . .
H49 H 0.259605 1.152779 0.788948 0.068 Uiso 1 1 calc R . . . .
C50 C 0.2746(3) 1.2680(3) 0.8584(2) 0.0593(12) Uani 1 1 d . . . . .
H50 H 0.219247 1.238638 0.875442 0.071 Uiso 1 1 calc R . . . .
C51 C 0.3309(3) 1.3613(3) 0.88494(18) 0.0515(10) Uani 1 1 d . . . . .
H51 H 0.314519 1.396061 0.920573 0.062 Uiso 1 1 calc R . . . .
C52 C 0.4116(3) 1.4055(3) 0.86030(16) 0.0404(8) Uani 1 1 d . . . . .
H52 H 0.449880 1.470156 0.879091 0.048 Uiso 1 1 calc R . . . .
C53 C 0.5522(3) 1.5344(2) 0.79564(14) 0.0326(7) Uani 1 1 d . . . . .
C54 C 0.4655(3) 1.5593(3) 0.78668(16) 0.0414(8) Uani 1 1 d . . . . .
H54 H 0.405261 1.509972 0.770489 0.050 Uiso 1 1 calc R . . . .
C55 C 0.4668(3) 1.6553(3) 0.80126(17) 0.0484(9) Uani 1 1 d . . . . .
H55 H 0.407492 1.671318 0.794850 0.058 Uiso 1 1 calc R . . . .
C56 C 0.5528(4) 1.7273(3) 0.82486(18) 0.0516(10) Uani 1 1 d . . . . .
H56 H 0.553193 1.793043 0.835383 0.062 Uiso 1 1 calc R . . . .
C57 C 0.6406(3) 1.7031(3) 0.83333(18) 0.0507(10) Uani 1 1 d . . . . .
H57 H 0.700670 1.752783 0.849094 0.061 Uiso 1 1 calc R . . . .
C58 C 0.6400(3) 1.6074(3) 0.81887(16) 0.0397(8) Uani 1 1 d . . . . .
H58 H 0.699539 1.591517 0.824800 0.048 Uiso 1 1 calc R . . . .
C59 C 0.8359(2) 1.2996(3) 0.84614(16) 0.0358(7) Uani 1 1 d . . . . .
C60 C 0.9167(3) 1.2634(3) 0.8458(2) 0.0484(9) Uani 1 1 d . . . . .
H60 H 0.926521 1.221321 0.810799 0.058 Uiso 1 1 calc R . . . .
C61 C 0.9834(3) 1.2888(4) 0.8969(2) 0.0618(12) Uani 1 1 d . . . . .
H61 H 1.039147 1.265092 0.896298 0.074 Uiso 1 1 calc R . . . .
C62 C 0.9681(3) 1.3488(4) 0.9486(2) 0.0624(12) Uani 1 1 d . . . . .
H62 H 1.012394 1.364619 0.983624 0.075 Uiso 1 1 calc R . . . .
C63 C 0.8879(3) 1.3854(3) 0.94882(19) 0.0520(10) Uani 1 1 d . . . . .
H63 H 0.878371 1.427510 0.983901 0.062 Uiso 1 1 calc R . . . .
C64 C 0.8213(3) 1.3608(2) 0.89787(15) 0.0357(7) Uani 1 1 d . . . . .
C65 C 0.6368(3) 1.3601(3) 0.94380(16) 0.0409(8) Uani 1 1 d . . . . .
C66 C 0.5476(3) 1.2890(3) 0.92355(18) 0.0466(9) Uani 1 1 d . . . . .
H66 H 0.525534 1.266461 0.882471 0.056 Uiso 1 1 calc R . . . .
C67 C 0.4900(4) 1.2499(4) 0.9623(2) 0.0621(12) Uani 1 1 d . . . . .
H67 H 0.430094 1.199450 0.947587 0.075 Uiso 1 1 calc R . . . .
C68 C 0.5197(5) 1.2846(4) 1.0223(2) 0.0725(15) Uani 1 1 d . . . . .
H68 H 0.478940 1.259939 1.048952 0.087 Uiso 1 1 calc R . . . .
C69 C 0.6066(4) 1.3534(4) 1.0428(2) 0.0676(14) Uani 1 1 d . . . . .
H69 H 0.627872 1.375461 1.083985 0.081 Uiso 1 1 calc R . . . .
C70 C 0.6658(4) 1.3927(3) 1.00432(18) 0.0554(11) Uani 1 1 d . . . . .
H70 H 0.726300 1.442038 1.019562 0.066 Uiso 1 1 calc R . . . .
C71 C 0.7622(3) 1.5347(3) 0.92484(15) 0.0393(8) Uani 1 1 d . . . . .
C72 C 0.7071(4) 1.5857(3) 0.95810(17) 0.0523(10) Uani 1 1 d . . . . .
H72 H 0.645719 1.552626 0.968164 0.063 Uiso 1 1 calc R . . . .
C73 C 0.7427(4) 1.6874(3) 0.9770(2) 0.0665(13) Uani 1 1 d . . . . .
H73 H 0.705040 1.722335 1.000327 0.080 Uiso 1 1 calc R . . . .
C74 C 0.8293(4) 1.7364(3) 0.9626(2) 0.0657(13) Uani 1 1 d . . . . .
H74 H 0.852412 1.804960 0.975748 0.079 Uiso 1 1 calc R . . . .
C75 C 0.8842(4) 1.6844(3) 0.9281(2) 0.0624(12) Uani 1 1 d . . . . .
H75 H 0.945157 1.717538 0.917658 0.075 Uiso 1 1 calc R . . . .
C76 C 0.8499(3) 1.5849(3) 0.90941(18) 0.0475(9) Uani 1 1 d . . . . .
H76 H 0.887044 1.550235 0.885472 0.057 Uiso 1 1 calc R . . . .
B1 B 0.7499(3) 0.9997(3) 0.3158(2) 0.0393(9) Uani 1 1 d D . . . .
H1D H 0.746(3) 0.928(3) 0.3276(18) 0.045(11) Uiso 1 1 d . . . . .
H1E H 0.813(3) 1.016(4) 0.2885(19) 0.071(15) Uiso 1 1 d D . . . .
B2 B 0.5984(3) 1.1427(3) 0.4206(2) 0.0413(10) Uani 1 1 d D . . . .
H2D H 0.522(2) 1.127(4) 0.398(2) 0.077(16) Uiso 1 1 d D . . . .
H2E H 0.594(3) 1.196(2) 0.4643(11) 0.037(10) Uiso 1 1 d D . . . .
B3 B 0.7570(3) 1.4378(3) 0.73757(16) 0.0333(8) Uani 1 1 d D . . . .
H3B H 0.728(3) 1.495(3) 0.7231(19) 0.058(13) Uiso 1 1 d D . . . .
H3C H 0.8387(19) 1.437(4) 0.735(2) 0.087(17) Uiso 1 1 d D . . . .
B4 B 0.6622(3) 1.2054(3) 0.79650(19) 0.0351(8) Uani 1 1 d D . . . .
H4B H 0.656(3) 1.184(2) 0.8393(11) 0.031(9) Uiso 1 1 d D . . . .
H4C H 0.639(2) 1.144(2) 0.7560(15) 0.024(8) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1C Fe1 H2C 176.4(19) . . ?
P1 Fe1 H1C 93.5(12) . . ?
P1 Fe1 H2C 89.5(15) . . ?
P1 Fe1 P2 105.24(3) . . ?
P1 Fe1 B1 91.01(13) . . ?
P1 Fe1 B2 122.51(12) . . ?
P2 Fe1 H1C 85.7(12) . . ?
P2 Fe1 H2C 91.7(14) . . ?
P2 Fe1 B1 122.06(11) . . ?
P2 Fe1 B2 89.86(13) . . ?
N1 Fe1 H1C 79.8(12) . . ?
N1 Fe1 H2C 102.3(15) . . ?
N1 Fe1 P1 86.99(10) . . ?
N1 Fe1 P2 161.58(10) . . ?
N1 Fe1 N2 84.70(13) . . ?
N1 Fe1 B1 42.48(13) . . ?
N1 Fe1 B2 95.12(15) . . ?
N2 Fe1 H1C 100.9(12) . . ?
N2 Fe1 H2C 76.5(15) . . ?
N2 Fe1 P1 161.76(10) . . ?
N2 Fe1 P2 87.06(10) . . ?
N2 Fe1 B1 93.75(15) . . ?
N2 Fe1 B2 42.60(14) . . ?
B1 Fe1 H1C 37.3(12) . . ?
B1 Fe1 H2C 144.7(15) . . ?
B2 Fe1 H1C 143.5(12) . . ?
B2 Fe1 H2C 33.9(14) . . ?
B2 Fe1 B1 127.00(16) . . ?
H3A Fe2 H4A 173.9(19) . . ?
P3 Fe2 H3A 97.7(15) . . ?
P3 Fe2 H4A 88.3(13) . . ?
P3 Fe2 P4 104.52(4) . . ?
P3 Fe2 B3 90.46(11) . . ?
P3 Fe2 B4 122.99(10) . . ?
P4 Fe2 H3A 83.3(15) . . ?
P4 Fe2 H4A 96.6(12) . . ?
P4 Fe2 B3 122.08(10) . . ?
P4 Fe2 B4 90.32(11) . . ?
N3 Fe2 H3A 81.3(15) . . ?
N3 Fe2 H4A 97.6(12) . . ?
N3 Fe2 P3 87.04(8) . . ?
N3 Fe2 P4 161.89(9) . . ?
N3 Fe2 B3 42.57(12) . . ?
N3 Fe2 B4 95.02(14) . . ?
N4 Fe2 H3A 96.6(15) . . ?
N4 Fe2 H4A 77.3(12) . . ?
N4 Fe2 P3 162.54(9) . . ?
N4 Fe2 P4 87.07(9) . . ?
N4 Fe2 N3 85.24(11) . . ?
N4 Fe2 B3 94.38(14) . . ?
N4 Fe2 B4 42.53(12) . . ?
B3 Fe2 H3A 38.9(15) . . ?
B3 Fe2 H4A 140.2(12) . . ?
B3 Fe2 B4 127.17(15) . . ?
B4 Fe2 H3A 139.0(15) . . ?
B4 Fe2 H4A 34.9(12) . . ?
C26 P1 Fe1 100.35(13) . . ?
C26 P1 C33 105.07(16) . . ?
C27 P1 Fe1 116.49(11) . . ?
C27 P1 C26 104.42(16) . . ?
C27 P1 C33 102.11(15) . . ?
C33 P1 Fe1 126.01(12) . . ?
C8 P2 Fe1 99.73(12) . . ?
C8 P2 C15 103.71(15) . . ?
C9 P2 Fe1 118.61(10) . . ?
C9 P2 C8 104.32(15) . . ?
C9 P2 C15 102.36(15) . . ?
C15 P2 Fe1 125.24(12) . . ?
C46 P3 Fe2 100.49(11) . . ?
C46 P3 C53 104.98(15) . . ?
C47 P3 Fe2 117.86(11) . . ?
C47 P3 C46 105.35(15) . . ?
C47 P3 C53 101.14(15) . . ?
C53 P3 Fe2 124.97(12) . . ?
C64 P4 Fe2 100.01(12) . . ?
C64 P4 C71 103.53(17) . . ?
C65 P4 Fe2 125.61(13) . . ?
C65 P4 C64 103.94(17) . . ?
C65 P4 C71 103.66(17) . . ?
C71 P4 Fe2 117.06(12) . . ?
C1 N1 Fe1 110.5(3) . . ?
C1 N1 B1 116.5(3) . . ?
C21 N1 Fe1 116.8(2) . . ?
C21 N1 C1 114.5(3) . . ?
C21 N1 B1 116.4(3) . . ?
B1 N1 Fe1 76.55(19) . . ?
C2 N2 Fe1 111.5(3) . . ?
C2 N2 B2 116.2(3) . . ?
C3 N2 Fe1 115.5(2) . . ?
C3 N2 C2 114.8(3) . . ?
C3 N2 B2 117.0(3) . . ?
B2 N2 Fe1 76.14(19) . . ?
C40 N3 Fe2 111.1(2) . . ?
C40 N3 B3 116.8(3) . . ?
C41 N3 Fe2 116.2(2) . . ?
C41 N3 C40 114.1(3) . . ?
C41 N3 B3 116.8(3) . . ?
B3 N3 Fe2 76.30(18) . . ?
C39 N4 Fe2 111.0(2) . . ?
C39 N4 B4 115.9(3) . . ?
C59 N4 Fe2 116.4(2) . . ?
C59 N4 C39 115.1(3) . . ?
C59 N4 B4 116.0(3) . . ?
B4 N4 Fe2 76.94(19) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 109.8(3) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 N2 121.7(4) . . ?
C4 C3 C8 119.1(4) . . ?
C8 C3 N2 119.2(3) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 P2 114.0(3) . . ?
C7 C8 P2 125.7(3) . . ?
C7 C8 C3 120.3(3) . . ?
C10 C9 P2 119.2(2) . . ?
C10 C9 C14 119.3(3) . . ?
C14 C9 P2 121.3(2) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P2 119.5(3) . . ?
C16 C15 C20 119.1(3) . . ?
C20 C15 P2 121.4(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 N1 121.9(4) . . ?
C22 C21 C26 120.0(4) . . ?
C26 C21 N1 118.1(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.5(5) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 P1 114.3(3) . . ?
C25 C26 P1 126.3(3) . . ?
C25 C26 C21 119.4(3) . . ?
C28 C27 P1 120.4(3) . . ?
C32 C27 P1 120.1(3) . . ?
C32 C27 C28 118.9(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.5(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 P1 121.6(3) . . ?
C38 C33 P1 119.8(3) . . ?
C38 C33 C34 118.6(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 C40 110.6(3) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
N3 C40 C39 109.1(3) . . ?
N3 C40 H40A 109.9 . . ?
N3 C40 H40B 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 N3 121.8(3) . . ?
C42 C41 C46 119.5(3) . . ?
C46 C41 N3 118.7(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 P3 113.4(2) . . ?
C45 C46 P3 127.1(3) . . ?
C45 C46 C41 119.5(3) . . ?
C48 C47 P3 120.5(3) . . ?
C48 C47 C52 118.5(3) . . ?
C52 C47 P3 120.5(3) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(4) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C54 C53 P3 120.7(3) . . ?
C58 C53 P3 120.1(3) . . ?
C58 C53 C54 119.2(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.3(4) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(4) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0(4) . . ?
C57 C58 H58 120.0 . . ?
C60 C59 N4 122.0(3) . . ?
C60 C59 C64 119.7(3) . . ?
C64 C59 N4 118.2(3) . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(4) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.1(4) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.5(4) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 P4 114.5(3) . . ?
C63 C64 P4 125.8(3) . . ?
C63 C64 C59 119.7(3) . . ?
C66 C65 P4 119.4(3) . . ?
C66 C65 C70 117.9(4) . . ?
C70 C65 P4 122.8(3) . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.0(4) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0(5) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.8(4) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.8(5) . . ?
C70 C69 H69 119.6 . . ?
C65 C70 C69 120.5(5) . . ?
C65 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C72 C71 P4 121.7(3) . . ?
C72 C71 C76 119.1(4) . . ?
C76 C71 P4 118.5(3) . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.3(4) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 121.5(5) . . ?
C74 C73 H73 119.2 . . ?
C73 C74 H74 120.6 . . ?
C73 C74 C75 118.9(4) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 119.9(5) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 119.4 . . ?
C75 C76 C71 121.2(4) . . ?
C75 C76 H76 119.4 . . ?
Fe1 B1 H1C 47.4(15) . . ?
Fe1 B1 H1D 124(2) . . ?
Fe1 B1 H1E 114(3) . . ?
H1C B1 H1D 99(3) . . ?
H1C B1 H1E 91(3) . . ?
N1 B1 Fe1 60.97(17) . . ?
N1 B1 H1C 108.3(15) . . ?
N1 B1 H1D 123(2) . . ?
N1 B1 H1E 119(3) . . ?
H1D B1 H1E 109(3) . . ?
Fe1 B2 H2C 43.8(18) . . ?
Fe1 B2 H2D 127(3) . . ?
Fe1 B2 H2E 128.1(19) . . ?
H2C B2 H2D 110(3) . . ?
H2C B2 H2E 105(3) . . ?
N2 B2 Fe1 61.25(17) . . ?
N2 B2 H2C 105.1(18) . . ?
N2 B2 H2D 116(3) . . ?
N2 B2 H2E 121.6(19) . . ?
H2D B2 H2E 99(3) . . ?
Fe2 B3 H3A 45.5(17) . . ?
Fe2 B3 H3B 120(2) . . ?
Fe2 B3 H3C 116(3) . . ?
H3A B3 H3B 109(3) . . ?
H3A B3 H3C 97(3) . . ?
N3 B3 Fe2 61.13(16) . . ?
N3 B3 H3A 106.3(17) . . ?
N3 B3 H3B 111(2) . . ?
N3 B3 H3C 110(3) . . ?
H3B B3 H3C 121(4) . . ?
Fe2 B4 H4A 42.1(15) . . ?
Fe2 B4 H4B 120.1(18) . . ?
Fe2 B4 H4C 122.8(17) . . ?
H4A B4 H4B 109(2) . . ?
H4A B4 H4C 105(2) . . ?
N4 B4 Fe2 60.53(17) . . ?
N4 B4 H4A 102.4(15) . . ?
N4 B4 H4B 113.0(18) . . ?
N4 B4 H4C 111.2(17) . . ?
H4B B4 H4C 115(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 H1C 1.64(3) . ?
Fe1 H2C 1.57(4) . ?
Fe1 P1 2.1610(10) . ?
Fe1 P2 2.1648(10) . ?
Fe1 N1 1.994(3) . ?
Fe1 N2 2.003(3) . ?
Fe1 B1 2.218(4) . ?
Fe1 B2 2.218(4) . ?
Fe2 H3A 1.59(4) . ?
Fe2 H4A 1.53(3) . ?
Fe2 P3 2.1607(9) . ?
Fe2 P4 2.1640(9) . ?
Fe2 N3 1.994(3) . ?
Fe2 N4 1.992(3) . ?
Fe2 B3 2.212(4) . ?
Fe2 B4 2.229(4) . ?
P1 C26 1.835(3) . ?
P1 C27 1.823(3) . ?
P1 C33 1.835(3) . ?
P2 C8 1.835(3) . ?
P2 C9 1.827(3) . ?
P2 C15 1.836(3) . ?
P3 C46 1.837(3) . ?
P3 C47 1.818(3) . ?
P3 C53 1.839(3) . ?
P4 C64 1.832(4) . ?
P4 C65 1.829(4) . ?
P4 C71 1.834(4) . ?
N1 C1 1.490(5) . ?
N1 C21 1.438(5) . ?
N1 B1 1.540(5) . ?
N2 C2 1.482(5) . ?
N2 C3 1.429(5) . ?
N2 B2 1.546(5) . ?
N3 C40 1.489(4) . ?
N3 C41 1.444(4) . ?
N3 B3 1.541(5) . ?
N4 C39 1.477(5) . ?
N4 C59 1.441(4) . ?
N4 B4 1.547(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.493(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.392(5) . ?
C3 C8 1.398(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(5) . ?
C9 C10 1.389(5) . ?
C9 C14 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 C20 1.402(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(5) . ?
C21 C26 1.401(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(6) . ?
C27 C28 1.392(5) . ?
C27 C32 1.392(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(5) . ?
C33 C38 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.393(4) . ?
C41 C46 1.410(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C47 C48 1.391(5) . ?
C47 C52 1.396(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.398(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.398(5) . ?
C53 C58 1.391(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.405(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(5) . ?
C59 C64 1.397(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.396(5) . ?
C65 C66 1.383(6) . ?
C65 C70 1.391(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.387(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.346(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.379(6) . ?
C71 C76 1.384(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.409(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.356(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.400(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.378(6) . ?
C76 H76 0.9500 . ?
B1 H1C 1.35(4) . ?
B1 H1D 1.15(4) . ?
B1 H1E 1.140(19) . ?
B2 H2C 1.27(4) . ?
B2 H2D 1.124(19) . ?
B2 H2E 1.152(18) . ?
B3 H3A 1.40(4) . ?
B3 H3B 1.157(19) . ?
B3 H3C 1.164(19) . ?
B4 H4A 1.31(3) . ?
B4 H4B 1.135(18) . ?
B4 H4C 1.11(3) . ?
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
_smtbx_masks_void_content
1 -0.365 -0.598 -0.347 1752.7 206.7 ?
2 0.000 0.500 0.500 13.3 0.0 ?
