#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:00:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228273 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/21/7122132.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_7122132
loop_
_publ_author_name
'Patra, Bratati'
'Sobottka, Sebastian'
'Mondal, Sruti'
'Sarkar, Biprajit'
'Kar, Sanjib'
_publ_section_title
;
 Metal coordination induced ring contraction of porphyrin derivatives.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9945
_journal_page_last               9948
_journal_paper_doi               10.1039/c8cc04670k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C54 H34 Cu Fe2 N6'
_chemical_formula_sum            'C54 H34 Cu Fe2 N6'
_chemical_formula_weight         942.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.979(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.6124(8)
_cell_length_b                   8.9540(4)
_cell_length_c                   15.5768(7)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.50
_cell_measurement_theta_min      2.40
_cell_volume                     2371.91(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33064
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.057
_diffrn_reflns_theta_min         2.395
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0641 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.9233.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0438
_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)+(0.0422P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2799
_reflns_number_total             4676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc04670k2.cif
_cod_data_source_block           sk_bp_15
_cod_depositor_comments
'Adding full bibliography for 7122132--7122133.cif.'
_cod_original_cell_volume        2371.91(18)
_cod_database_code               7122132
_publcif_datablock.id            {cc48cf50-78d4-4e58-998e-ae10d2f2cebc}
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C17(H17), C18(H18), C28(H28), C29(H29), C31(H31),
 C32(H32), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5000 0.5000 0.5000 0.03254(16) Uani 1 2 d S T P
Fe02 Fe 0.13671(3) 0.78533(6) 0.29645(3) 0.04743(17) Uani 1 1 d . . .
N3 N 0.44419(14) 0.5649(3) 0.36681(16) 0.0340(6) Uani 1 1 d . . .
N4 N 0.60027(14) 0.4760(3) 0.48436(16) 0.0349(6) Uani 1 1 d . . .
N6 N 0.6771(2) 0.6375(4) -0.0392(2) 0.0714(10) Uani 1 1 d . . .
C11 C 0.47558(18) 0.5710(3) 0.3000(2) 0.0347(7) Uani 1 1 d . . .
C12 C 0.41638(19) 0.6096(4) 0.2106(2) 0.0431(9) Uani 1 1 d . . .
H12 H 0.4234 0.6214 0.1552 0.052 Uiso 1 1 calc R . .
C13 C 0.34871(19) 0.6257(4) 0.2207(2) 0.0447(9) Uani 1 1 d . . .
H13 H 0.2999 0.6487 0.1735 0.054 Uiso 1 1 calc R . .
C14 C 0.36564(18) 0.6008(4) 0.3178(2) 0.0361(8) Uani 1 1 d . . .
C15 C 0.30999(17) 0.6100(4) 0.3577(2) 0.0359(8) Uani 1 1 d . . .
C16 C 0.67327(18) 0.4303(4) 0.5494(2) 0.0360(8) Uani 1 1 d . . .
C17 C 0.72970(19) 0.4348(4) 0.5089(2) 0.0443(9) Uani 1 1 d . . .
H17 H 0.7827 0.4104 0.5388 0.053 Uiso 1 1 calc R . .
C18 C 0.69251(18) 0.4803(4) 0.4204(2) 0.0414(8) Uani 1 1 d . . .
H18 H 0.7150 0.4941 0.3774 0.050 Uiso 1 1 calc R . .
C19 C 0.61178(18) 0.5043(3) 0.4031(2) 0.0349(7) Uani 1 1 d . . .
C20 C 0.55390(18) 0.5472(3) 0.31715(19) 0.0313(7) Uani 1 1 d . . .
C27 C 0.57812(17) 0.5690(4) 0.23712(19) 0.0326(7) Uani 1 1 d . . .
C28 C 0.56225(19) 0.4599(4) 0.1684(2) 0.0395(8) Uani 1 1 d . . .
H28 H 0.5345 0.3747 0.1706 0.047 Uiso 1 1 calc R . .
C29 C 0.5875(2) 0.4770(4) 0.0965(2) 0.0452(9) Uani 1 1 d . . .
H29 H 0.5773 0.4029 0.0512 0.054 Uiso 1 1 calc R . .
C30 C 0.62767(19) 0.6037(4) 0.0925(2) 0.0400(8) Uani 1 1 d . . .
C31 C 0.6429(2) 0.7121(4) 0.1597(2) 0.0489(9) Uani 1 1 d . . .
H31 H 0.6695 0.7982 0.1561 0.059 Uiso 1 1 calc R . .
C32 C 0.6193(2) 0.6953(4) 0.2327(2) 0.0494(9) Uani 1 1 d . . .
H32 H 0.6311 0.7688 0.2786 0.059 Uiso 1 1 calc R . .
C43 C 0.22871(18) 0.6567(4) 0.2922(2) 0.0402(8) Uani 1 1 d . . .
C44 C 0.2108(2) 0.7825(4) 0.2307(2) 0.0514(9) Uani 1 1 d . . .
H44 H 0.2452 0.8596 0.2335 0.062 Uiso 1 1 calc R . .
C45 C 0.1315(2) 0.7697(5) 0.1646(2) 0.0607(11) Uani 1 1 d . . .
H45 H 0.1053 0.8356 0.1156 0.073 Uiso 1 1 calc R . .
C46 C 0.0996(2) 0.6407(5) 0.1860(3) 0.0609(11) Uani 1 1 d . . .
H46 H 0.0484 0.6067 0.1539 0.073 Uiso 1 1 calc R . .
C47 C 0.1582(2) 0.5709(4) 0.2644(2) 0.0496(9) Uani 1 1 d . . .
H47 H 0.1519 0.4838 0.2932 0.060 Uiso 1 1 calc R . .
C48 C 0.1451(3) 0.9920(5) 0.3538(3) 0.0702(12) Uani 1 1 d . . .
H48 H 0.1785 1.0679 0.3518 0.084 Uiso 1 1 calc R . .
C49 C 0.1627(3) 0.8841(5) 0.4244(3) 0.0735(13) Uani 1 1 d . . .
H49 H 0.2096 0.8753 0.4774 0.088 Uiso 1 1 calc R . .
C50 C 0.0962(3) 0.7910(5) 0.4005(3) 0.0735(13) Uani 1 1 d . . .
H50 H 0.0918 0.7099 0.4353 0.088 Uiso 1 1 calc R . .
C51 C 0.0382(2) 0.8413(5) 0.3157(3) 0.0724(12) Uani 1 1 d . . .
H51 H -0.0115 0.7996 0.2844 0.087 Uiso 1 1 calc R . .
C52 C 0.0679(3) 0.9659(5) 0.2860(3) 0.0696(12) Uani 1 1 d . . .
H52 H 0.0415 1.0212 0.2317 0.084 Uiso 1 1 calc R . .
C54 C 0.6542(2) 0.6229(4) 0.0177(2) 0.0498(9) Uani 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'
Cu Cu 0.3201 1.2651 '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'
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
N3 Cu1 N3 180.0 . 3_666
N4 Cu1 N3 91.26(9) . .
N4 Cu1 N3 88.74(9) 3_666 .
N4 Cu1 N3 88.74(9) . 3_666
N4 Cu1 N3 91.26(9) 3_666 3_666
N4 Cu1 N4 180.0 . 3_666
C44 Fe02 C43 40.57(12) . .
C44 Fe02 C46 68.37(15) . .
C44 Fe02 C47 68.12(14) . .
C44 Fe02 C48 106.68(17) . .
C44 Fe02 C49 123.85(18) . .
C44 Fe02 C50 161.15(18) . .
C44 Fe02 C51 156.42(16) . .
C44 Fe02 C52 120.51(16) . .
C45 Fe02 C43 68.32(13) . .
C45 Fe02 C44 41.11(13) . .
C45 Fe02 C46 40.34(14) . .
C45 Fe02 C47 67.93(15) . .
C45 Fe02 C48 118.21(18) . .
C45 Fe02 C49 155.85(19) . .
C45 Fe02 C50 157.70(18) . .
C45 Fe02 C51 119.49(17) . .
C45 Fe02 C52 101.88(17) . .
C46 Fe02 C43 67.85(14) . .
C46 Fe02 C47 40.23(13) . .
C46 Fe02 C49 163.81(19) . .
C46 Fe02 C50 125.26(19) . .
C46 Fe02 C51 105.35(17) . .
C47 Fe02 C43 40.26(12) . .
C48 Fe02 C43 126.76(16) . .
C48 Fe02 C46 152.76(17) . .
C48 Fe02 C47 164.87(16) . .
C48 Fe02 C49 40.07(15) . .
C48 Fe02 C50 67.47(18) . .
C48 Fe02 C51 67.95(18) . .
C49 Fe02 C43 113.37(15) . .
C49 Fe02 C47 130.08(16) . .
C50 Fe02 C43 127.58(15) . .
C50 Fe02 C47 112.60(16) . .
C50 Fe02 C49 40.26(16) . .
C51 Fe02 C43 160.01(17) . .
C51 Fe02 C47 122.60(17) . .
C51 Fe02 C49 67.75(17) . .
C51 Fe02 C50 40.03(15) . .
C52 Fe02 C43 159.58(16) . .
C52 Fe02 C46 116.94(17) . .
C52 Fe02 C47 154.24(16) . .
C52 Fe02 C48 40.80(16) . .
C52 Fe02 C49 68.02(17) . .
C52 Fe02 C50 67.65(17) . .
C52 Fe02 C51 40.40(15) . .
C11 N3 Cu1 126.4(2) . .
C14 N3 Cu1 128.93(19) . .
C14 N3 C11 104.5(2) . .
C16 N4 Cu1 129.19(19) . .
C16 N4 C19 104.6(2) . .
C19 N4 Cu1 126.2(2) . .
N3 C11 C12 110.4(3) . .
N3 C11 C20 125.4(3) . .
C20 C11 C12 124.1(3) . .
C11 C12 H12 126.2 . .
C13 C12 C11 107.6(3) . .
C13 C12 H12 126.2 . .
C12 C13 H13 126.5 . .
C12 C13 C14 107.1(3) . .
C14 C13 H13 126.5 . .
N3 C14 C13 110.4(3) . .
N3 C14 C15 124.8(3) . .
C15 C14 C13 124.8(3) . .
C14 C15 C43 115.8(3) . .
C16 C15 C14 123.1(3) 3_666 .
C16 C15 C43 121.0(3) 3_666 .
N4 C16 C15 125.0(3) . 3_666
N4 C16 C17 110.3(3) . .
C15 C16 C17 124.8(3) 3_666 .
C16 C17 H17 126.3 . .
C18 C17 C16 107.5(3) . .
C18 C17 H17 126.3 . .
C17 C18 H18 126.1 . .
C17 C18 C19 107.8(3) . .
C19 C18 H18 126.1 . .
N4 C19 C18 109.9(3) . .
C20 C19 N4 125.6(3) . .
C20 C19 C18 124.5(3) . .
C11 C20 C19 124.8(3) . .
C11 C20 C27 117.8(3) . .
C19 C20 C27 117.4(3) . .
C28 C27 C20 120.5(3) . .
C32 C27 C20 120.5(3) . .
C32 C27 C28 119.0(3) . .
C27 C28 H28 119.7 . .
C29 C28 C27 120.5(3) . .
C29 C28 H28 119.7 . .
C28 C29 H29 120.1 . .
C30 C29 C28 119.8(3) . .
C30 C29 H29 120.1 . .
C29 C30 C54 120.2(3) . .
C31 C30 C29 119.9(3) . .
C31 C30 C54 119.9(3) . .
C30 C31 H31 119.5 . .
C30 C31 C32 121.0(3) . .
C32 C31 H31 119.5 . .
C27 C32 H32 120.1 . .
C31 C32 C27 119.8(3) . .
C31 C32 H32 120.1 . .
C15 C43 Fe02 138.2(2) . .
C44 C43 Fe02 67.34(18) . .
C44 C43 C15 124.9(3) . .
C44 C43 C47 106.6(3) . .
C47 C43 Fe02 68.97(19) . .
C47 C43 C15 127.2(3) . .
Fe02 C44 H44 124.3 . .
C43 C44 Fe02 72.09(18) . .
C43 C44 H44 125.8 . .
C45 C44 Fe02 69.3(2) . .
C45 C44 C43 108.3(3) . .
C45 C44 H44 125.8 . .
Fe02 C45 H45 125.6 . .
C44 C45 Fe02 69.55(19) . .
C44 C45 H45 126.0 . .
C46 C45 Fe02 70.4(2) . .
C46 C45 C44 108.0(3) . .
C46 C45 H45 126.0 . .
Fe02 C46 H46 125.8 . .
C45 C46 Fe02 69.2(2) . .
C45 C46 H46 125.7 . .
C45 C46 C47 108.6(3) . .
C47 C46 Fe02 70.9(2) . .
C47 C46 H46 125.7 . .
Fe02 C47 H47 126.1 . .
C43 C47 Fe02 70.8(2) . .
C43 C47 H47 125.8 . .
C46 C47 Fe02 68.9(2) . .
C46 C47 C43 108.4(3) . .
C46 C47 H47 125.8 . .
Fe02 C48 H48 125.7 . .
C49 C48 Fe02 70.6(2) . .
C49 C48 H48 125.8 . .
C49 C48 C52 108.3(4) . .
C52 C48 Fe02 69.4(2) . .
C52 C48 H48 125.8 . .
Fe02 C49 H49 126.3 . .
C48 C49 Fe02 69.3(2) . .
C48 C49 H49 126.2 . .
C48 C49 C50 107.5(4) . .
C50 C49 Fe02 69.7(2) . .
C50 C49 H49 126.2 . .
Fe02 C50 H50 126.2 . .
C49 C50 Fe02 70.0(2) . .
C49 C50 H50 125.8 . .
C51 C50 Fe02 69.6(2) . .
C51 C50 C49 108.5(4) . .
C51 C50 H50 125.8 . .
Fe02 C51 H51 125.8 . .
C50 C51 Fe02 70.3(2) . .
C50 C51 H51 125.9 . .
C50 C51 C52 108.1(4) . .
C52 C51 Fe02 69.4(2) . .
C52 C51 H51 125.9 . .
Fe02 C52 H52 125.4 . .
C48 C52 Fe02 69.8(2) . .
C48 C52 H52 126.2 . .
C51 C52 Fe02 70.2(2) . .
C51 C52 C48 107.6(4) . .
C51 C52 H52 126.2 . .
N6 C54 C30 178.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.993(2) 3_666
Cu1 N3 1.992(2) .
Cu1 N4 1.990(2) 3_666
Cu1 N4 1.989(2) .
Fe02 C43 2.087(3) .
Fe02 C44 2.024(3) .
Fe02 C45 2.021(3) .
Fe02 C46 2.037(4) .
Fe02 C47 2.063(4) .
Fe02 C48 2.033(4) .
Fe02 C49 2.050(4) .
Fe02 C50 2.047(4) .
Fe02 C51 2.038(4) .
Fe02 C52 2.028(4) .
N3 C11 1.386(3) .
N3 C14 1.384(4) .
N4 C16 1.386(4) .
N4 C19 1.390(3) .
N6 C54 1.137(4) .
C11 C12 1.423(4) .
C11 C20 1.388(4) .
C12 H12 0.9300 .
C12 C13 1.339(4) .
C13 H13 0.9300 .
C13 C14 1.433(4) .
C14 C15 1.410(4) .
C15 C16 1.397(4) 3_666
C15 C43 1.500(4) .
C16 C15 1.397(4) 3_666
C16 C17 1.429(4) .
C17 H17 0.9300 .
C17 C18 1.330(4) .
C18 H18 0.9300 .
C18 C19 1.431(4) .
C19 C20 1.389(4) .
C20 C27 1.501(4) .
C27 C28 1.390(4) .
C27 C32 1.384(4) .
C28 H28 0.9300 .
C28 C29 1.388(4) .
C29 H29 0.9300 .
C29 C30 1.374(4) .
C30 C31 1.369(4) .
C30 C54 1.448(4) .
C31 H31 0.9300 .
C31 C32 1.383(4) .
C32 H32 0.9300 .
C43 C44 1.427(4) .
C43 C47 1.428(4) .
C44 H44 0.9300 .
C44 C45 1.420(5) .
C45 H45 0.9300 .
C45 C46 1.399(5) .
C46 H46 0.9300 .
C46 C47 1.410(5) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C48 C49 1.399(5) .
C48 C52 1.416(5) .
C49 H49 0.9300 .
C49 C50 1.410(6) .
C50 H50 0.9300 .
C50 C51 1.398(5) .
C51 H51 0.9300 .
C51 C52 1.404(5) .
C52 H52 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu1 N3 C11 C12 174.7(2) . .
Cu1 N3 C11 C20 -7.0(5) . .
Cu1 N3 C14 C13 -173.6(2) . .
Cu1 N3 C14 C15 5.8(5) . .
Cu1 N4 C16 C15 0.5(5) . 3_666
Cu1 N4 C16 C17 -177.7(2) . .
Cu1 N4 C19 C18 177.5(2) . .
Cu1 N4 C19 C20 -3.5(4) . .
Fe02 C43 C44 C45 -60.2(2) . .
Fe02 C43 C47 C46 58.8(2) . .
Fe02 C44 C45 C46 -60.2(3) . .
Fe02 C45 C46 C47 -60.2(3) . .
Fe02 C46 C47 C43 -60.0(2) . .
Fe02 C48 C49 C50 -59.5(3) . .
Fe02 C48 C52 C51 60.3(3) . .
Fe02 C49 C50 C51 -59.2(3) . .
Fe02 C50 C51 C52 -59.4(3) . .
Fe02 C51 C52 C48 -60.0(3) . .
N3 C11 C12 C13 -0.7(4) . .
N3 C11 C20 C19 4.3(5) . .
N3 C11 C20 C27 -175.8(3) . .
N3 C14 C15 C16 -6.3(5) . 3_666
N3 C14 C15 C43 177.7(3) . .
N4 C16 C17 C18 -0.8(4) . .
N4 C19 C20 C11 1.2(5) . .
N4 C19 C20 C27 -178.6(3) . .
C11 N3 C14 C13 1.2(3) . .
C11 N3 C14 C15 -179.4(3) . .
C11 C12 C13 C14 1.5(4) . .
C11 C20 C27 C28 -78.3(4) . .
C11 C20 C27 C32 104.3(4) . .
C12 C11 C20 C19 -177.5(3) . .
C12 C11 C20 C27 2.3(5) . .
C12 C13 C14 N3 -1.7(4) . .
C12 C13 C14 C15 178.9(3) . .
C13 C14 C15 C16 173.0(3) . 3_666
C13 C14 C15 C43 -3.0(5) . .
C14 N3 C11 C12 -0.3(3) . .
C14 N3 C11 C20 178.0(3) . .
C14 C15 C43 Fe02 -143.3(3) . .
C14 C15 C43 C44 -49.0(5) . .
C14 C15 C43 C47 116.7(4) . .
C15 C16 C17 C18 -179.0(3) 3_666 .
C15 C43 C44 Fe02 -133.9(3) . .
C15 C43 C44 C45 165.9(3) . .
C15 C43 C47 Fe02 135.3(3) . .
C15 C43 C47 C46 -165.9(3) . .
C16 N4 C19 C18 -1.9(3) . .
C16 N4 C19 C20 177.1(3) . .
C16 C15 C43 Fe02 40.5(5) 3_666 .
C16 C15 C43 C44 134.9(3) 3_666 .
C16 C15 C43 C47 -59.5(5) 3_666 .
C16 C17 C18 C19 -0.4(4) . .
C17 C18 C19 N4 1.5(4) . .
C17 C18 C19 C20 -177.6(3) . .
C18 C19 C20 C11 -179.8(3) . .
C18 C19 C20 C27 0.3(5) . .
C19 N4 C16 C15 179.8(3) . 3_666
C19 N4 C16 C17 1.7(3) . .
C19 C20 C27 C28 101.6(3) . .
C19 C20 C27 C32 -75.8(4) . .
C20 C11 C12 C13 -179.1(3) . .
C20 C27 C28 C29 -177.3(3) . .
C20 C27 C32 C31 178.4(3) . .
C27 C28 C29 C30 -0.9(5) . .
C28 C27 C32 C31 1.0(5) . .
C28 C29 C30 C31 0.4(5) . .
C28 C29 C30 C54 -179.9(3) . .
C29 C30 C31 C32 0.8(5) . .
C30 C31 C32 C27 -1.5(5) . .
C32 C27 C28 C29 0.2(5) . .
C43 C44 C45 Fe02 61.9(2) . .
C43 C44 C45 C46 1.7(4) . .
C44 C43 C47 Fe02 -56.9(2) . .
C44 C43 C47 C46 1.9(4) . .
C44 C45 C46 Fe02 59.6(3) . .
C44 C45 C46 C47 -0.6(4) . .
C45 C46 C47 Fe02 59.2(3) . .
C45 C46 C47 C43 -0.8(4) . .
C47 C43 C44 Fe02 58.0(2) . .
C47 C43 C44 C45 -2.2(4) . .
C48 C49 C50 Fe02 59.2(3) . .
C48 C49 C50 C51 0.0(5) . .
C49 C48 C52 Fe02 -60.2(3) . .
C49 C48 C52 C51 0.1(5) . .
C49 C50 C51 Fe02 59.4(3) . .
C49 C50 C51 C52 0.0(5) . .
C50 C51 C52 Fe02 60.0(3) . .
C50 C51 C52 C48 -0.1(5) . .
C52 C48 C49 Fe02 59.4(3) . .
C52 C48 C49 C50 -0.1(5) . .
C54 C30 C31 C32 -179.0(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
1 0.000 -0.630 0.000 263.7 84.5
2 0.000 -0.562 0.500 263.7 84.5
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
