#------------------------------------------------------------------------------
#$Date: 2021-09-29 11:17:01 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564752.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_1564752
loop_
_publ_author_name
'Li, Kan'
'Li, Jing-jing'
'Zhao, Ni'
'Di, Bin'
'Ma, Ying'
'Xu, Li-li'
_publ_section_title
;
 Synthesis, crystal structures and properties of five novel coordination
 polymers and application in removing heavy metals from water
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119598
_journal_paper_doi               10.1016/j.ica.2020.119598
_journal_volume                  507
_journal_year                    2020
_chemical_formula_moiety         'C49 H50 Fe2 N6 O11, 5(H2 O)'
_chemical_formula_sum            'C49 H60 Fe2 N6 O16'
_chemical_formula_weight         1100.73
_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_contact_author_name
;
;
_audit_creation_date             2019-04-20
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.18 svn.r3594 for OlexSys, GUI svn.r5739)
;
_cell_angle_alpha                96.9360(10)
_cell_angle_beta                 90.5630(10)
_cell_angle_gamma                107.5370(10)
_cell_formula_units_Z            2
_cell_length_a                   11.11330(10)
_cell_length_b                   11.5859(2)
_cell_length_c                   20.9081(3)
_cell_measurement_reflns_used    23311
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9850
_cell_measurement_theta_min      1.9030
_cell_volume                     2545.13(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_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      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.888
_diffrn_reflns_theta_min         1.859
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         12883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0384
_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)+(0.0173P)²+2.7224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11290
_reflns_number_total             12883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-507-119598.cif
_cod_data_source_block           CP2
_cod_database_code               1564752
_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   0.938
_shelx_estimated_absorpt_t_min   0.927
_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 O(H,H) groups
2. Others
 1*[Sof(O16)+Sof(H16A)+Sof(H16B)]+1*[Sof(O16A)+Sof(H16C)+Sof(H16D)]+1*
 [Sof(O16B)+Sof(H16E)+Sof(H16F)]=1 with esd of 0.0001
 Sof(H34C)=Sof(H34D)=Sof(H32C)=Sof(H32D)=Sof(O15A)=Sof(H15C)=Sof(H15D)=
 Sof(O14A)=Sof(H14C)=Sof(H14D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(O14)=
 Sof(H14A)=Sof(H14B)=Sof(O15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Sof(O16)=Sof(H16A)=Sof(H16B)=FVAR(2)
 Sof(O16A)=Sof(H16C)=Sof(H16D)=FVAR(3)
 Sof(O16B)=Sof(H16E)=Sof(H16F)=FVAR(4)
3.a Riding coordinates:
 O11(H11A,H11B), O10(H10A,H10B), O9(H9A,H9B), O13(H13A,H13B), O12(H12A,H12B),
 O14(H14A,H14B), O15(H15A,H15B), O15A(H15C,H15D), O14A(H14C,H14D)
3.b Free rotating group:
 O16(H16A,H16B), O16A(H16C,H16D), O16B(H16E,H16F)
3.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C6(H6A,H6B), C19(H19A,H19B), C34(H34A,H34B), C34(H34C,H34D),
 C32(H32A,H32B), C32(H32C,H32D), C20(H20A,H20B), C7(H7A,H7B), C8(H8A,H8B),
 C33(H33A,H33B), C33A(H33C,H33D)
3.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C14(H14), C2(H2), C43(H43), C48(H48), C27(H27), C4(H4), C30(H30),
 C28(H28), C39(H39), C36(H36), C25(H25), C31(H31), C15(H15), C1(H1), C18(H18),
 C23(H23), C17(H17), C5(H5), C26(H26), C12(H12), C37(H37), C11(H11), C24(H24),
 C10(H10), C13(H13)
;
_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
Fe3 Fe 0.500000 0.000000 0.500000 0.00991(7) Uani 1 2 d S T P . .
Fe2 Fe 0.63905(2) 0.47525(2) 0.24037(2) 0.00973(6) Uani 1 1 d . . . . .
Fe1 Fe 1.000000 0.500000 0.000000 0.01270(8) Uani 1 2 d S T P . .
O3 O 0.65253(11) 0.44459(11) 0.14064(5) 0.0137(2) Uani 1 1 d . . . . .
O5 O 0.62373(11) 0.50158(11) 0.33978(6) 0.0133(2) Uani 1 1 d . . . . .
O7 O 0.52494(11) 0.18830(11) 0.49865(6) 0.0129(2) Uani 1 1 d . . . . .
O1 O 0.82231(11) 0.50330(12) 0.02907(6) 0.0166(3) Uani 1 1 d . . . . .
O11 O 0.65396(12) 0.04819(11) 0.57288(6) 0.0152(2) Uani 1 1 d . . . . .
H11A H 0.664452 -0.016586 0.583786 0.023 Uiso 1 1 d R . . . .
H11B H 0.722852 0.083414 0.556336 0.023 Uiso 1 1 d R . . . .
O10 O 0.72966(12) 0.34047(12) 0.25886(6) 0.0156(2) Uani 1 1 d . . . . .
H10A H 0.709003 0.316875 0.295330 0.023 Uiso 1 1 d R . . . .
H10B H 0.700123 0.276515 0.231840 0.023 Uiso 1 1 d R . . . .
O8 O 0.38782(12) 0.18886(11) 0.41916(6) 0.0161(3) Uani 1 1 d . . . . .
O9 O 1.06309(12) 0.69946(12) 0.00944(6) 0.0201(3) Uani 1 1 d . . . . .
H9A H 1.131527 0.727615 0.033215 0.030 Uiso 1 1 d R . . . .
H9B H 1.009867 0.727545 0.030505 0.030 Uiso 1 1 d R . . . .
O6 O 0.65768(12) 0.34276(11) 0.38041(6) 0.0146(2) Uani 1 1 d . . . . .
O4 O 0.59280(13) 0.26513(12) 0.07702(6) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.82706(12) 0.69906(13) 0.04089(7) 0.0223(3) Uani 1 1 d . . . . .
O13 O 0.69071(13) 0.19555(13) -0.04463(6) 0.0225(3) Uani 1 1 d . . . . .
H13A H 0.664780 0.118027 -0.048442 0.034 Uiso 1 1 d R . . . .
H13B H 0.661260 0.218117 -0.009582 0.034 Uiso 1 1 d R . . . .
O12 O 0.69888(15) 0.15092(14) 0.16204(7) 0.0300(3) Uani 1 1 d . . . . .
H12A H 0.661074 0.180148 0.135638 0.045 Uiso 1 1 d R . . . .
H12B H 0.755464 0.130938 0.140358 0.045 Uiso 1 1 d R . . . .
N3 N 0.82828(13) 0.61025(13) 0.24831(7) 0.0121(3) Uani 1 1 d . . . . .
N5 N 0.36652(13) 0.00203(13) 0.57623(7) 0.0128(3) Uani 1 1 d . . . . .
N6 N -0.44601(13) -0.34101(13) 0.76870(7) 0.0130(3) Uani 1 1 d . . . . .
N1 N 1.06206(14) 0.49563(14) 0.09928(7) 0.0137(3) Uani 1 1 d . . . . .
N4 N 1.56486(13) 0.63025(13) 0.23222(7) 0.0136(3) Uani 1 1 d . . . . .
N2 N 0.88015(15) 0.18368(15) 0.51927(7) 0.0202(3) Uani 1 1 d . . . . .
C3 C 1.13973(16) 0.49225(15) 0.22778(8) 0.0124(3) Uani 1 1 d . . . . .
C44 C 0.60491(15) 0.37641(16) 0.08912(8) 0.0127(3) Uani 1 1 d . . . . .
C38 C -0.40221(17) -0.26422(16) 0.72520(8) 0.0151(3) Uani 1 1 d . . . . .
H38 H -0.457723 -0.264585 0.690285 0.018 Uiso 1 1 calc R . . . .
C29 C 0.21640(16) 0.01701(15) 0.68220(8) 0.0134(3) Uani 1 1 d . . . . .
C14 C 0.88508(16) 0.65941(16) 0.19743(8) 0.0134(3) Uani 1 1 d . . . . .
H14 H 0.838600 0.640086 0.157146 0.016 Uiso 1 1 calc R . . . .
C42 C 0.55396(16) 0.43743(16) 0.03955(8) 0.0132(3) Uani 1 1 d . . . . .
C46 C 0.55448(15) 0.46499(15) 0.44366(8) 0.0111(3) Uani 1 1 d . . . . .
C2 C 1.22294(16) 0.55423(16) 0.18466(8) 0.0133(3) Uani 1 1 d . . . . .
H2 H 1.308190 0.596678 0.198481 0.016 Uiso 1 1 calc R . . . .
C43 C 0.42541(16) 0.39362(17) 0.02117(8) 0.0140(3) Uani 1 1 d . . . . .
H43 H 0.374473 0.320426 0.035364 0.017 Uiso 1 1 calc R . . . .
C47 C 0.49276(15) 0.37644(15) 0.48247(8) 0.0111(3) Uani 1 1 d . . . . .
C48 C 0.43950(16) 0.41325(15) 0.53826(8) 0.0117(3) Uani 1 1 d . . . . .
H48 H 0.397844 0.353797 0.564828 0.014 Uiso 1 1 calc R . . . .
C35 C -0.19748(16) -0.17822(16) 0.77993(8) 0.0150(3) Uani 1 1 d . . . . .
C49 C 0.46860(16) 0.24072(15) 0.46406(8) 0.0115(3) Uani 1 1 d . . . . .
C27 C 0.36460(16) -0.06467(16) 0.62460(8) 0.0138(3) Uani 1 1 d . . . . .
H27 H 0.415654 -0.117538 0.622531 0.017 Uiso 1 1 calc R . . . .
C4 C 1.01646(16) 0.43166(16) 0.20417(8) 0.0146(3) Uani 1 1 d . . . . .
H4 H 0.956263 0.387529 0.231319 0.017 Uiso 1 1 calc R . . . .
C21 C 1.42695(17) 0.93900(17) 0.22128(10) 0.0186(4) Uani 1 1 d . . . . .
H21A H 1.465864 0.985236 0.186000 0.022 Uiso 1 1 calc R . . . .
H21B H 1.445016 0.995848 0.261983 0.022 Uiso 1 1 calc R . . . .
C30 C 0.21610(16) 0.08436(16) 0.63145(9) 0.0155(3) Uani 1 1 d . . . . .
H30 H 0.164804 0.136872 0.632086 0.019 Uiso 1 1 calc R . . . .
C28 C 0.29123(16) -0.05967(16) 0.67745(8) 0.0151(3) Uani 1 1 d . . . . .
H28 H 0.292294 -0.108948 0.710488 0.018 Uiso 1 1 calc R . . . .
C41 C 0.62925(16) 0.54411(17) 0.01776(8) 0.0136(3) Uani 1 1 d . . . . .
C39 C -0.28039(17) -0.18432(17) 0.72838(9) 0.0167(3) Uani 1 1 d . . . . .
H39 H -0.253532 -0.133800 0.695428 0.020 Uiso 1 1 calc R . . . .
C45 C 0.61730(15) 0.43281(15) 0.38365(8) 0.0108(3) Uani 1 1 d . . . . .
C36 C -0.24284(16) -0.25765(17) 0.82535(8) 0.0154(3) Uani 1 1 d . . . . .
H36 H -0.190250 -0.257267 0.861525 0.018 Uiso 1 1 calc R . . . .
C25 C 1.52533(16) 0.68519(16) 0.28475(8) 0.0142(3) Uani 1 1 d . . . . .
H25 H 1.524331 0.651875 0.324160 0.017 Uiso 1 1 calc R . . . .
C31 C 0.29152(16) 0.07402(16) 0.57988(8) 0.0150(3) Uani 1 1 d . . . . .
H31 H 0.289977 0.120192 0.545465 0.018 Uiso 1 1 calc R . . . .
C16 C 1.07881(16) 0.76667(16) 0.25856(8) 0.0135(3) Uani 1 1 d . . . . .
C15 C 1.00821(16) 0.73706(16) 0.20045(8) 0.0139(3) Uani 1 1 d . . . . .
H15 H 1.043941 0.769742 0.162962 0.017 Uiso 1 1 calc R . . . .
C1 C 1.18184(16) 0.55405(16) 0.12215(8) 0.0140(3) Uani 1 1 d . . . . .
H1 H 1.240414 0.596946 0.093917 0.017 Uiso 1 1 calc R . . . .
C18 C 0.89570(16) 0.64136(16) 0.30495(8) 0.0151(3) Uani 1 1 d . . . . .
H18 H 0.856936 0.609133 0.341939 0.018 Uiso 1 1 calc R . . . .
C40 C 0.77079(16) 0.58712(17) 0.03081(8) 0.0154(3) Uani 1 1 d . . . . .
C6 C 1.18739(16) 0.49311(17) 0.29601(8) 0.0152(3) Uani 1 1 d . . . . .
H6A H 1.218022 0.578780 0.316856 0.018 Uiso 1 1 calc R . . . .
H6B H 1.260598 0.461092 0.293900 0.018 Uiso 1 1 calc R . . . .
C23 C 1.52680(17) 0.78184(17) 0.17282(9) 0.0184(4) Uani 1 1 d . . . . .
H23 H 1.528867 0.813383 0.132820 0.022 Uiso 1 1 calc R . . . .
C17 C 1.01846(17) 0.71784(17) 0.31186(8) 0.0156(3) Uani 1 1 d . . . . .
H17 H 1.062002 0.737306 0.352952 0.019 Uiso 1 1 calc R . . . .
C19 C 1.21566(16) 0.84223(17) 0.26685(9) 0.0169(4) Uani 1 1 d . . . . .
H19A H 1.262801 0.793626 0.286009 0.020 Uiso 1 1 calc R . . . .
H19B H 1.221979 0.914654 0.298656 0.020 Uiso 1 1 calc R . . . .
C34 C -0.06589(17) -0.08955(18) 0.78815(9) 0.0185(4) Uani 1 1 d . . . . .
H34A H -0.012530 -0.123286 0.813962 0.022 Uiso 0.581(7) 1 calc R . . A 1
H34B H -0.069407 -0.012194 0.812784 0.022 Uiso 0.581(7) 1 calc R . . A 1
H34C H -0.073769 -0.007386 0.801752 0.022 Uiso 0.419(7) 1 calc R . . A 2
H34D H -0.022053 -0.110695 0.824359 0.022 Uiso 0.419(7) 1 calc R . . A 2
C22 C 1.48341(16) 0.83716(16) 0.22672(9) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.98195(16) 0.43606(16) 0.14069(8) 0.0143(3) Uani 1 1 d . . . . .
H5 H 0.897095 0.394713 0.125710 0.017 Uiso 1 1 calc R . . . .
C32 C 0.13655(16) 0.02344(16) 0.73949(9) 0.0150(3) Uani 1 1 d . . . . .
H32A H 0.136406 0.108712 0.751478 0.018 Uiso 0.581(7) 1 calc R . . A 1
H32B H 0.173333 -0.001992 0.776681 0.018 Uiso 0.581(7) 1 calc R . . A 1
H32C H 0.184941 0.021859 0.779215 0.018 Uiso 0.419(7) 1 calc R . . A 2
H32D H 0.115844 0.101266 0.743710 0.018 Uiso 0.419(7) 1 calc R . . A 2
C9 C 1.05416(17) 0.33719(18) 0.44536(8) 0.0183(4) Uani 1 1 d . . . . .
C26 C 1.48600(16) 0.78796(16) 0.28428(9) 0.0154(3) Uani 1 1 d . . . . .
H26 H 1.460973 0.824624 0.322897 0.019 Uiso 1 1 calc R . . . .
C20 C 1.28255(16) 0.88672(16) 0.20745(9) 0.0161(3) Uani 1 1 d . . . . .
H20A H 1.250032 0.950718 0.193300 0.019 Uiso 1 1 calc R . . . .
H20B H 1.264175 0.818090 0.171999 0.019 Uiso 1 1 calc R . . . .
C7 C 1.09134(17) 0.41965(17) 0.33844(8) 0.0173(4) Uani 1 1 d . . . . .
H7A H 1.056994 0.334668 0.316963 0.021 Uiso 1 1 calc R . . . .
H7B H 1.020389 0.454597 0.343309 0.021 Uiso 1 1 calc R . . . .
C12 C 0.85042(18) 0.26896(18) 0.49050(9) 0.0205(4) Uani 1 1 d . . . . .
H12 H 0.768035 0.276450 0.495081 0.025 Uiso 1 1 calc R . . . .
C8 C 1.14746(18) 0.41831(19) 0.40525(9) 0.0211(4) Uani 1 1 d . . . . .
H8A H 1.222527 0.389415 0.400371 0.025 Uiso 1 1 calc R . . . .
H8B H 1.175643 0.502579 0.428126 0.025 Uiso 1 1 calc R . . . .
C37 C -0.36438(16) -0.33686(16) 0.81761(8) 0.0145(3) Uani 1 1 d . . . . .
H37 H -0.392077 -0.391639 0.848586 0.017 Uiso 1 1 calc R . . . .
C11 C 0.99619(19) 0.17421(19) 0.51065(10) 0.0233(4) Uani 1 1 d . . . . .
H11 H 1.019240 0.113852 0.530488 0.028 Uiso 1 1 calc R . . . .
C24 C 1.56699(16) 0.68085(17) 0.17737(9) 0.0168(3) Uani 1 1 d . . . . .
H24 H 1.597509 0.645611 0.140046 0.020 Uiso 1 1 calc R . . . .
C10 C 1.08470(18) 0.24722(19) 0.47452(9) 0.0216(4) Uani 1 1 d . . . . .
H10 H 1.165477 0.235936 0.469714 0.026 Uiso 1 1 calc R . . . .
C13 C 0.93364(18) 0.34720(19) 0.45427(9) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.908346 0.407514 0.435562 0.026 Uiso 1 1 calc R . . . .
C33 C -0.0027(8) -0.0614(9) 0.7240(5) 0.0131(12) Uani 0.581(7) 1 d . . . A 1
H33A H -0.050328 -0.020213 0.699316 0.016 Uiso 0.581(7) 1 calc R . . A 1
H33B H -0.002725 -0.138289 0.697532 0.016 Uiso 0.581(7) 1 calc R . . A 1
O14 O 0.4135(5) 0.0485(4) 0.0305(3) 0.0579(15) Uani 0.581(7) 1 d . . . A 1
H14A H 0.464545 0.118910 0.042938 0.087 Uiso 0.581(7) 1 d R . . A 1
H14B H 0.344635 0.061810 0.021028 0.087 Uiso 0.581(7) 1 d R . . A 1
O15 O 0.8996(4) 0.1253(3) 0.08443(16) 0.0376(12) Uani 0.581(7) 1 d . . . A 1
H15A H 0.875626 0.053851 0.063632 0.056 Uiso 0.581(7) 1 d R . . A 1
H15B H 0.910256 0.172441 0.055422 0.056 Uiso 0.581(7) 1 d R . . A 1
O16 O 0.8210(4) -0.0947(3) -0.0004(2) 0.0486(11) Uani 0.531(3) 1 d . . . B 1
H16A H 0.808991 -0.160459 0.016203 0.073 Uiso 0.531(3) 1 d G . . B 1
H16B H 0.880138 -0.093893 -0.025939 0.073 Uiso 0.531(3) 1 d G . . B 1
O15A O 0.9767(5) 0.1177(4) 0.0611(2) 0.0326(14) Uani 0.419(7) 1 d . . . A 2
H15C H 0.960020 0.184366 0.059664 0.049 Uiso 0.419(7) 1 d R . . A 2
H15D H 0.908280 0.060206 0.062584 0.049 Uiso 0.419(7) 1 d R . . A 2
O16A O 0.7547(4) -0.0698(3) 0.07042(19) 0.0234(9) Uani 0.381(3) 1 d . . . C 2
H16C H 0.716323 -0.071501 0.034709 0.035 Uiso 0.381(3) 1 d G . . C 2
H16D H 0.772405 -0.136627 0.066874 0.035 Uiso 0.381(3) 1 d G . . C 2
O14A O 0.3695(6) 0.0553(5) 0.0658(5) 0.064(2) Uani 0.419(7) 1 d . . . A 2
H14C H 0.437825 0.114306 0.070388 0.096 Uiso 0.419(7) 1 d R . . A 2
H14D H 0.319105 0.080706 0.044648 0.096 Uiso 0.419(7) 1 d R . . A 2
O16B O 0.8883(11) -0.0120(12) -0.0724(6) 0.009(3) Uani 0.088(2) 1 d . . . D 3
H16E H 0.941656 -0.050991 -0.070352 0.013 Uiso 0.088(2) 1 d G . . D 3
H16F H 0.927268 0.050960 -0.089456 0.013 Uiso 0.088(2) 1 d G . . D 3
C33A C 0.0186(13) -0.0796(13) 0.7326(7) 0.021(2) Uani 0.419(7) 1 d . . . A 2
H33C H 0.041283 -0.156270 0.724378 0.025 Uiso 0.419(7) 1 calc R . . A 2
H33D H -0.030234 -0.073894 0.693903 0.025 Uiso 0.419(7) 1 calc R . . A 2
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'
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'
O O 0.0106 0.0060 '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
O7 Fe3 O7 180.0 . 2_656
O7 Fe3 O11 90.93(5) 2_656 .
O7 Fe3 O11 89.07(5) . .
O7 Fe3 O11 89.07(5) 2_656 2_656
O7 Fe3 O11 90.93(5) . 2_656
O7 Fe3 N5 88.22(5) 2_656 2_656
O7 Fe3 N5 91.78(5) . 2_656
O7 Fe3 N5 91.78(5) 2_656 .
O7 Fe3 N5 88.22(5) . .
O11 Fe3 O11 180.0 2_656 .
O11 Fe3 N5 89.71(5) . .
O11 Fe3 N5 90.29(5) . 2_656
O11 Fe3 N5 89.71(5) 2_656 2_656
O11 Fe3 N5 90.29(5) 2_656 .
N5 Fe3 N5 180.00(8) 2_656 .
O3 Fe2 O10 93.54(5) . .
O3 Fe2 N3 89.86(5) . .
O3 Fe2 N6 89.71(5) . 2_556
O3 Fe2 N4 91.83(5) . 1_455
O5 Fe2 O3 178.70(5) . .
O5 Fe2 O10 85.66(5) . .
O5 Fe2 N3 91.13(5) . .
O5 Fe2 N6 89.32(5) . 2_556
O5 Fe2 N4 89.08(5) . 1_455
O10 Fe2 N3 87.56(5) . .
O10 Fe2 N6 93.51(5) . 2_556
O10 Fe2 N4 171.97(5) . 1_455
N3 Fe2 N6 178.87(5) . 2_556
N3 Fe2 N4 86.49(5) . 1_455
N4 Fe2 N6 92.48(5) 1_455 2_556
O1 Fe1 O1 180.0 . 2_765
O1 Fe1 O9 89.75(5) 2_765 2_765
O1 Fe1 O9 90.25(5) . 2_765
O1 Fe1 O9 90.25(5) 2_765 .
O1 Fe1 O9 89.75(5) . .
O1 Fe1 N1 91.38(5) . .
O1 Fe1 N1 88.62(5) . 2_765
O1 Fe1 N1 91.38(5) 2_765 2_765
O1 Fe1 N1 88.62(5) 2_765 .
O9 Fe1 O9 180.00(7) . 2_765
O9 Fe1 N1 93.43(5) 2_765 2_765
O9 Fe1 N1 86.57(5) . 2_765
O9 Fe1 N1 86.57(5) 2_765 .
O9 Fe1 N1 93.43(5) . .
N1 Fe1 N1 180.0 . 2_765
C44 O3 Fe2 145.47(11) . .
C45 O5 Fe2 133.07(11) . .
C49 O7 Fe3 129.98(11) . .
C40 O1 Fe1 130.42(12) . .
Fe3 O11 H11A 109.4 . .
Fe3 O11 H11B 109.4 . .
H11A O11 H11B 104.5 . .
Fe2 O10 H10A 109.5 . .
Fe2 O10 H10B 109.4 . .
H10A O10 H10B 104.4 . .
Fe1 O9 H9A 109.8 . .
Fe1 O9 H9B 109.8 . .
H9A O9 H9B 104.0 . .
H13A O13 H13B 104.5 . .
H12A O12 H12B 104.5 . .
C14 N3 Fe2 122.69(11) . .
C14 N3 C18 116.80(15) . .
C18 N3 Fe2 120.38(11) . .
C27 N5 Fe3 119.36(12) . .
C27 N5 C31 117.26(15) . .
C31 N5 Fe3 123.20(12) . .
C38 N6 Fe2 122.85(11) . 2_556
C38 N6 C37 116.18(15) . .
C37 N6 Fe2 120.91(11) . 2_556
C1 N1 Fe1 121.76(12) . .
C5 N1 Fe1 121.47(11) . .
C5 N1 C1 116.77(15) . .
C25 N4 Fe2 120.15(11) . 1_655
C24 N4 Fe2 122.77(12) . 1_655
C24 N4 C25 116.82(15) . .
C12 N2 C11 116.59(16) . .
C2 C3 C6 119.32(15) . .
C4 C3 C2 116.72(16) . .
C4 C3 C6 123.95(15) . .
O3 C44 C42 115.24(15) . .
O4 C44 O3 126.11(16) . .
O4 C44 C42 118.59(15) . .
N6 C38 H38 118.2 . .
N6 C38 C39 123.63(16) . .
C39 C38 H38 118.2 . .
C30 C29 C32 122.12(16) . .
C28 C29 C30 117.28(16) . .
C28 C29 C32 120.58(16) . .
N3 C14 H14 118.2 . .
N3 C14 C15 123.52(15) . .
C15 C14 H14 118.2 . .
C43 C42 C44 118.74(15) . .
C43 C42 C41 119.48(16) . .
C41 C42 C44 121.37(15) . .
C47 C46 C45 121.69(15) . .
C48 C46 C47 119.45(15) 2_666 .
C48 C46 C45 118.85(14) 2_666 .
C3 C2 H2 119.8 . .
C1 C2 C3 120.34(16) . .
C1 C2 H2 119.8 . .
C42 C43 H43 119.5 . .
C41 C43 C42 120.92(16) 2_665 .
C41 C43 H43 119.5 2_665 .
C46 C47 C49 123.85(14) . .
C48 C47 C46 118.61(15) . .
C48 C47 C49 117.24(14) . .
C46 C48 H48 119.0 2_666 .
C47 C48 C46 121.95(15) . 2_666
C47 C48 H48 119.0 . .
C39 C35 C36 116.58(16) . .
C39 C35 C34 122.81(16) . .
C36 C35 C34 120.60(16) . .
O7 C49 C47 116.92(15) . .
O8 C49 O7 125.85(16) . .
O8 C49 C47 117.01(15) . .
N5 C27 H27 118.6 . .
N5 C27 C28 122.73(16) . .
C28 C27 H27 118.6 . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.62(16) . .
C5 C4 H4 120.2 . .
H21A C21 H21B 108.1 . .
C22 C21 H21A 109.6 . .
C22 C21 H21B 109.6 . .
C22 C21 C20 110.35(14) . .
C20 C21 H21A 109.6 . .
C20 C21 H21B 109.6 . .
C29 C30 H30 120.3 . .
C31 C30 C29 119.31(16) . .
C31 C30 H30 120.3 . .
C29 C28 C27 120.13(16) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C42 C41 C40 120.99(16) . .
C43 C41 C42 119.59(16) 2_665 .
C43 C41 C40 119.21(16) 2_665 .
C38 C39 C35 119.91(16) . .
C38 C39 H39 120.0 . .
C35 C39 H39 120.0 . .
O5 C45 C46 115.69(14) . .
O6 C45 O5 125.61(15) . .
O6 C45 C46 118.70(14) . .
C35 C36 H36 120.1 . .
C37 C36 C35 119.81(16) . .
C37 C36 H36 120.1 . .
N4 C25 H25 118.3 . .
N4 C25 C26 123.38(16) . .
C26 C25 H25 118.3 . .
N5 C31 C30 123.26(16) . .
N5 C31 H31 118.4 . .
C30 C31 H31 118.4 . .
C15 C16 C17 116.76(16) . .
C15 C16 C19 124.55(16) . .
C17 C16 C19 118.64(15) . .
C14 C15 H15 120.2 . .
C16 C15 C14 119.63(16) . .
C16 C15 H15 120.2 . .
N1 C1 C2 122.96(16) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
N3 C18 H18 118.4 . .
N3 C18 C17 123.12(16) . .
C17 C18 H18 118.4 . .
O1 C40 C41 115.22(16) . .
O2 C40 O1 125.64(16) . .
O2 C40 C41 119.12(16) . .
C3 C6 H6A 108.4 . .
C3 C6 H6B 108.4 . .
C3 C6 C7 115.41(15) . .
H6A C6 H6B 107.5 . .
C7 C6 H6A 108.4 . .
C7 C6 H6B 108.4 . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C24 C23 C22 120.11(17) . .
C16 C17 H17 119.9 . .
C18 C17 C16 120.12(16) . .
C18 C17 H17 119.9 . .
C16 C19 H19A 107.8 . .
C16 C19 H19B 107.8 . .
C16 C19 C20 117.99(15) . .
H19A C19 H19B 107.1 . .
C20 C19 H19A 107.8 . .
C20 C19 H19B 107.8 . .
C35 C34 H34A 108.7 . .
C35 C34 H34B 108.7 . .
C35 C34 H34C 107.5 . .
C35 C34 H34D 107.5 . .
C35 C34 C33 114.0(4) . .
H34A C34 H34B 107.6 . .
H34C C34 H34D 107.0 . .
C33 C34 H34A 108.7 . .
C33 C34 H34B 108.7 . .
C33A C34 C35 119.5(6) . .
C33A C34 H34C 107.5 . .
C33A C34 H34D 107.5 . .
C23 C22 C21 120.89(17) . .
C23 C22 C26 116.89(17) . .
C26 C22 C21 122.05(17) . .
N1 C5 C4 123.59(16) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
C29 C32 H32C 109.4 . .
C29 C32 H32D 109.4 . .
C29 C32 C33 110.9(4) . .
H32A C32 H32B 108.0 . .
H32C C32 H32D 108.0 . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
C33A C32 C29 111.1(6) . .
C33A C32 H32C 109.4 . .
C33A C32 H32D 109.4 . .
C10 C9 C8 121.17(17) . .
C13 C9 C8 122.05(17) . .
C13 C9 C10 116.78(17) . .
C25 C26 C22 119.61(17) . .
C25 C26 H26 120.2 . .
C22 C26 H26 120.2 . .
C21 C20 H20A 109.4 . .
C21 C20 H20B 109.4 . .
C19 C20 C21 111.28(15) . .
C19 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C6 C7 H7A 109.0 . .
C6 C7 H7B 109.0 . .
C6 C7 C8 112.73(15) . .
H7A C7 H7B 107.8 . .
C8 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
N2 C12 H12 118.3 . .
N2 C12 C13 123.39(18) . .
C13 C12 H12 118.3 . .
C9 C8 C7 112.42(15) . .
C9 C8 H8A 109.1 . .
C9 C8 H8B 109.1 . .
C7 C8 H8A 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
N6 C37 C36 123.83(16) . .
N6 C37 H37 118.1 . .
C36 C37 H37 118.1 . .
N2 C11 H11 118.0 . .
N2 C11 C10 123.91(18) . .
C10 C11 H11 118.0 . .
N4 C24 C23 123.11(17) . .
N4 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
C9 C10 H10 120.3 . .
C11 C10 C9 119.40(18) . .
C11 C10 H10 120.3 . .
C9 C13 H13 120.0 . .
C12 C13 C9 119.91(18) . .
C12 C13 H13 120.0 . .
C34 C33 C32 108.7(6) . .
C34 C33 H33A 110.0 . .
C34 C33 H33B 110.0 . .
C32 C33 H33A 110.0 . .
C32 C33 H33B 110.0 . .
H33A C33 H33B 108.3 . .
H14A O14 H14B 104.5 . .
H15A O15 H15B 104.4 . .
H16A O16 H16B 104.5 . .
H15C O15A H15D 109.4 . .
H16C O16A H16D 104.4 . .
H14C O14A H14D 104.5 . .
H16E O16B H16F 104.5 . .
C34 C33A H33C 108.1 . .
C34 C33A H33D 108.1 . .
C32 C33A C34 116.9(10) . .
C32 C33A H33C 108.1 . .
C32 C33A H33D 108.1 . .
H33C C33A H33D 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe3 O7 2.1184(12) .
Fe3 O7 2.1184(12) 2_656
Fe3 O11 2.1745(12) 2_656
Fe3 O11 2.1745(12) .
Fe3 N5 2.1908(14) 2_656
Fe3 N5 2.1908(14) .
Fe2 O3 2.0871(12) .
Fe2 O5 2.0801(12) .
Fe2 O10 2.1651(12) .
Fe2 N3 2.2011(14) .
Fe2 N6 2.2287(15) 2_556
Fe2 N4 2.2129(15) 1_455
Fe1 O1 2.0818(12) .
Fe1 O1 2.0818(12) 2_765
Fe1 O9 2.1866(13) .
Fe1 O9 2.1866(13) 2_765
Fe1 N1 2.1921(14) .
Fe1 N1 2.1921(14) 2_765
O3 C44 1.263(2) .
O5 C45 1.275(2) .
O7 C49 1.269(2) .
O1 C40 1.265(2) .
O11 H11A 0.8500 .
O11 H11B 0.8504 .
O10 H10A 0.8514 .
O10 H10B 0.8513 .
O8 C49 1.253(2) .
O9 H9A 0.8578 .
O9 H9B 0.8580 .
O6 C45 1.249(2) .
O4 C44 1.249(2) .
O2 C40 1.249(2) .
O13 H13A 0.8499 .
O13 H13B 0.8500 .
O12 H12A 0.8499 .
O12 H12B 0.8499 .
N3 C14 1.341(2) .
N3 C18 1.345(2) .
N5 C27 1.342(2) .
N5 C31 1.342(2) .
N6 C38 1.341(2) .
N6 C37 1.347(2) .
N1 C1 1.351(2) .
N1 C5 1.345(2) .
N4 C25 1.347(2) .
N4 C24 1.347(2) .
N2 C12 1.336(3) .
N2 C11 1.339(3) .
C3 C2 1.399(2) .
C3 C4 1.392(2) .
C3 C6 1.515(2) .
C44 C42 1.517(2) .
C38 H38 0.9500 .
C38 C39 1.386(2) .
C29 C30 1.392(2) .
C29 C28 1.384(2) .
C29 C32 1.506(2) .
C14 H14 0.9500 .
C14 C15 1.389(2) .
C42 C43 1.397(2) .
C42 C41 1.398(2) .
C46 C47 1.403(2) .
C46 C48 1.397(2) 2_666
C46 C45 1.504(2) .
C2 H2 0.9500 .
C2 C1 1.380(2) .
C43 H43 0.9500 .
C43 C41 1.396(2) 2_665
C47 C48 1.392(2) .
C47 C49 1.513(2) .
C48 H48 0.9500 .
C35 C39 1.392(2) .
C35 C36 1.394(2) .
C35 C34 1.507(2) .
C27 H27 0.9500 .
C27 C28 1.386(2) .
C4 H4 0.9500 .
C4 C5 1.389(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.509(2) .
C21 C20 1.545(2) .
C30 H30 0.9500 .
C30 C31 1.388(2) .
C28 H28 0.9500 .
C41 C40 1.511(2) .
C39 H39 0.9500 .
C36 H36 0.9500 .
C36 C37 1.380(2) .
C25 H25 0.9500 .
C25 C26 1.388(2) .
C31 H31 0.9500 .
C16 C15 1.388(2) .
C16 C17 1.397(2) .
C16 C19 1.505(2) .
C15 H15 0.9500 .
C1 H1 0.9500 .
C18 H18 0.9500 .
C18 C17 1.380(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.518(2) .
C23 H23 0.9500 .
C23 C22 1.391(3) .
C23 C24 1.385(3) .
C17 H17 0.9500 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.518(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 H34C 0.9900 .
C34 H34D 0.9900 .
C34 C33 1.544(10) .
C34 C33A 1.494(15) .
C22 C26 1.396(3) .
C5 H5 0.9500 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 H32C 0.9900 .
C32 H32D 0.9900 .
C32 C33 1.570(10) .
C32 C33A 1.475(16) .
C9 C8 1.511(3) .
C9 C10 1.391(3) .
C9 C13 1.391(3) .
C26 H26 0.9500 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.528(2) .
C12 H12 0.9500 .
C12 C13 1.388(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C37 H37 0.9500 .
C11 H11 0.9500 .
C11 C10 1.386(3) .
C24 H24 0.9500 .
C10 H10 0.9500 .
C13 H13 0.9500 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
O14 H14A 0.8498 .
O14 H14B 0.8508 .
O15 H15A 0.8508 .
O15 H15B 0.8498 .
O16 H16A 0.8501 .
O16 H16B 0.8498 .
O15A H15C 0.8499 .
O15A H15D 0.8505 .
O16A H16C 0.8512 .
O16A H16D 0.8502 .
O14A H14C 0.8502 .
O14A H14D 0.8498 .
O16B H16E 0.8499 .
O16B H16F 0.8502 .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11 H11A O8 0.85 1.90 2.6703(17) 150.7 2_656 yes
O11 H11B N2 0.85 2.01 2.853(2) 173.6 . yes
O10 H10A O6 0.85 1.89 2.6712(17) 151.8 . yes
O10 H10B O12 0.85 1.93 2.738(2) 158.3 . yes
O9 H9A O13 0.86 1.91 2.6918(19) 151.7 2_765 yes
O9 H9B O2 0.86 1.98 2.7092(19) 142.7 . yes
O13 H13A O14 0.85 1.95 2.767(4) 162.0 2_655 yes
O13 H13A O14A 0.85 1.92 2.757(6) 170.3 2_655 yes
O13 H13B O4 0.85 2.05 2.8967(19) 176.9 . yes
O12 H12A O4 0.85 1.94 2.7871(19) 172.8 . yes
O12 H12B O15 0.85 2.00 2.837(5) 166.2 . yes
O14 H14A O4 0.85 1.91 2.752(4) 171.8 . yes
O14 H14B O16 0.85 2.04 2.892(6) 178.7 2_655 yes
O15 H15A O16 0.85 1.98 2.818(5) 168.2 . yes
O16 H16A O2 0.85 1.83 2.656(3) 163.1 1_545 yes
O15A H15C O9 0.85 2.15 2.857(4) 139.9 2_765 yes
O15A H15D O16A 0.85 1.93 2.780(6) 177.2 . yes
O14A H14C O4 0.85 2.04 2.888(6) 174.5 . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe3 O7 C49 O8 -4.4(2) . . . .
Fe3 O7 C49 C47 169.92(10) . . . .
Fe3 N5 C27 C28 174.02(13) . . . .
Fe3 N5 C31 C30 -173.43(13) . . . .
Fe2 O3 C44 O4 -60.1(3) . . . .
Fe2 O3 C44 C42 117.27(19) . . . .
Fe2 O5 C45 O6 24.1(3) . . . .
Fe2 O5 C45 C46 -155.51(11) . . . .
Fe2 N3 C14 C15 -174.60(13) . . . .
Fe2 N3 C18 C17 174.69(14) . . . .
Fe2 N6 C38 C39 -176.72(14) 2_556 . . .
Fe2 N6 C37 C36 178.74(13) 2_556 . . .
Fe2 N4 C25 C26 175.37(13) 1_655 . . .
Fe2 N4 C24 C23 -176.54(13) 1_655 . . .
Fe1 O1 C40 O2 -31.5(3) . . . .
Fe1 O1 C40 C41 146.93(12) . . . .
Fe1 N1 C1 C2 179.06(13) . . . .
Fe1 N1 C5 C4 -179.36(13) . . . .
O3 C44 C42 C43 -118.53(18) . . . .
O3 C44 C42 C41 54.1(2) . . . .
O4 C44 C42 C43 59.1(2) . . . .
O4 C44 C42 C41 -128.33(18) . . . .
N3 C14 C15 C16 0.3(3) . . . .
N3 C18 C17 C16 -0.2(3) . . . .
N5 C27 C28 C29 -0.4(3) . . . .
N6 C38 C39 C35 -2.1(3) . . . .
N4 C25 C26 C22 1.6(3) . . . .
N2 C12 C13 C9 1.4(3) . . . .
N2 C11 C10 C9 0.6(3) . . . .
C3 C2 C1 N1 0.0(3) . . . .
C3 C4 C5 N1 0.6(3) . . . .
C3 C6 C7 C8 176.69(16) . . . .
C44 C42 C43 C41 171.70(16) . . . 2_665
C44 C42 C41 C43 -171.52(16) . . . 2_665
C44 C42 C41 C40 13.9(2) . . . .
C38 N6 C37 C36 1.5(3) . . . .
C29 C30 C31 N5 -0.4(3) . . . .
C29 C32 C33 C34 159.2(3) . . . .
C29 C32 C33A C34 176.0(5) . . . .
C14 N3 C18 C17 -1.3(3) . . . .
C42 C41 C40 O1 36.3(2) . . . .
C42 C41 C40 O2 -145.17(17) . . . .
C46 C47 C48 C46 0.2(3) . . . 2_666
C46 C47 C49 O7 114.57(18) . . . .
C46 C47 C49 O8 -70.6(2) . . . .
C2 C3 C4 C5 -0.5(3) . . . .
C2 C3 C6 C7 -177.93(16) . . . .
C43 C42 C41 C43 1.0(3) . . . 2_665
C43 C42 C41 C40 -173.58(15) . . . .
C43 C41 C40 O1 -138.37(17) 2_665 . . .
C43 C41 C40 O2 40.2(2) 2_665 . . .
C47 C46 C45 O5 152.36(16) . . . .
C47 C46 C45 O6 -27.3(2) . . . .
C48 C46 C47 C48 -0.2(3) 2_666 . . .
C48 C46 C47 C49 173.30(15) 2_666 . . .
C48 C46 C45 O5 -29.1(2) 2_666 . . .
C48 C46 C45 O6 151.26(16) 2_666 . . .
C48 C47 C49 O7 -71.8(2) . . . .
C48 C47 C49 O8 103.02(18) . . . .
C35 C36 C37 N6 -1.8(3) . . . .
C35 C34 C33 C32 -175.7(3) . . . .
C35 C34 C33A C32 169.1(4) . . . .
C49 C47 C48 C46 -173.73(15) . . . 2_666
C27 N5 C31 C30 1.7(3) . . . .
C4 C3 C2 C1 0.3(3) . . . .
C4 C3 C6 C7 1.3(3) . . . .
C21 C22 C26 C25 172.44(16) . . . .
C30 C29 C28 C27 1.8(3) . . . .
C30 C29 C32 C33 81.7(3) . . . .
C30 C29 C32 C33A 98.1(5) . . . .
C28 C29 C30 C31 -1.4(3) . . . .
C28 C29 C32 C33 -96.6(3) . . . .
C28 C29 C32 C33A -80.2(5) . . . .
C41 C42 C43 C41 -1.0(3) . . . 2_665
C39 C35 C36 C37 0.1(3) . . . .
C39 C35 C34 C33 -33.1(4) . . . .
C39 C35 C34 C33A -49.5(5) . . . .
C45 C46 C47 C48 178.34(15) . . . .
C45 C46 C47 C49 -8.1(2) . . . .
C36 C35 C39 C38 1.7(3) . . . .
C36 C35 C34 C33 148.1(3) . . . .
C36 C35 C34 C33A 131.7(5) . . . .
C25 N4 C24 C23 -2.3(3) . . . .
C31 N5 C27 C28 -1.3(3) . . . .
C16 C19 C20 C21 -168.21(15) . . . .
C15 C16 C17 C18 1.8(3) . . . .
C15 C16 C19 C20 -1.6(3) . . . .
C1 N1 C5 C4 -0.4(3) . . . .
C18 N3 C14 C15 1.3(3) . . . .
C6 C3 C2 C1 179.58(16) . . . .
C6 C3 C4 C5 -179.82(16) . . . .
C6 C7 C8 C9 -175.57(16) . . . .
C23 C22 C26 C25 -2.8(2) . . . .
C17 C16 C15 C14 -1.8(2) . . . .
C17 C16 C19 C20 175.53(16) . . . .
C19 C16 C15 C14 175.40(17) . . . .
C19 C16 C17 C18 -175.58(16) . . . .
C34 C35 C39 C38 -177.08(17) . . . .
C34 C35 C36 C37 178.91(17) . . . .
C22 C21 C20 C19 73.1(2) . . . .
C22 C23 C24 N4 1.0(3) . . . .
C5 N1 C1 C2 0.1(3) . . . .
C32 C29 C30 C31 -179.75(16) . . . .
C32 C29 C28 C27 -179.84(16) . . . .
C20 C21 C22 C23 90.6(2) . . . .
C20 C21 C22 C26 -84.4(2) . . . .
C12 N2 C11 C10 0.3(3) . . . .
C8 C9 C10 C11 -179.64(18) . . . .
C8 C9 C13 C12 178.73(18) . . . .
C37 N6 C38 C39 0.4(3) . . . .
C11 N2 C12 C13 -1.3(3) . . . .
C24 N4 C25 C26 1.0(2) . . . .
C24 C23 C22 C21 -173.73(16) . . . .
C24 C23 C22 C26 1.6(3) . . . .
C10 C9 C8 C7 127.60(19) . . . .
C10 C9 C13 C12 -0.4(3) . . . .
C13 C9 C8 C7 -51.5(3) . . . .
C13 C9 C10 C11 -0.5(3) . . . .
