#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:33:42 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/10/7041015.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_7041015
loop_
_publ_author_name
'Jornet-Mollá, Verónica'
'Duan, Yan'
'Giménez-Saiz, Carlos'
'Waerenborgh, João C'
'Romero, Francisco M.'
_publ_section_title
;
 Hydrogen-bonded networks of [Fe(bpp)2](2+) spin crossover complexes and
 dicarboxylate anions: structural and photomagnetic properties.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17918
_journal_page_last               17928
_journal_paper_doi               10.1039/c6dt02934e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H18 Fe N10, C8 H4 O4, 2(C H4 O), H2 O'
_chemical_formula_sum            'C32 H32 Fe N10 O7'
_chemical_formula_weight         724.53
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    ', Efflorescent'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-06 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                98.352(4)
_cell_angle_beta                 90.601(4)
_cell_angle_gamma                93.125(4)
_cell_formula_units_Z            4
_cell_length_a                   8.0628(4)
_cell_length_b                   16.4572(7)
_cell_length_c                   24.6825(11)
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    128(1)
_cell_measurement_theta_max      27.8450
_cell_measurement_theta_min      2.6430
_cell_volume                     3235.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      128(1)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details
;
  1 omega  -47.00   43.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -45.0000  300.0000 90

  2 omega   -4.00   47.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -45.0000  150.0000 51

  3 omega   38.00   92.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550   77.0000  180.0000 54

  4 omega  -50.00   51.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -77.0000   90.0000 101

  5 omega   -1.00   53.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -77.0000  210.0000 54

  6 omega    6.00   49.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -77.0000  270.0000 43

  7 omega  -41.00    6.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6956  -77.0000    0.0000 47

  8 omega   10.00   40.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6956   45.0000  150.0000 30

  9 omega  -26.00   -1.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6956   45.0000   60.0000 25

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0034121000
_diffrn_orient_matrix_UB_12      -0.0035597000
_diffrn_orient_matrix_UB_13      0.0282679000
_diffrn_orient_matrix_UB_21      -0.0878676000
_diffrn_orient_matrix_UB_22      0.0004808000
_diffrn_orient_matrix_UB_23      -0.0012134000
_diffrn_orient_matrix_UB_31      -0.0057004000
_diffrn_orient_matrix_UB_32      -0.0434836000
_diffrn_orient_matrix_UB_33      -0.0065849000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1885
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/water'
_exptl_crystal_size_max          0.2004
_exptl_crystal_size_mid          0.0706
_exptl_crystal_size_min          0.0501
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         14486
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0258P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                7205
_reflns_number_total             14486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02934e2.cif
_cod_data_source_block           2-2MeOH-H2O
_cod_depositor_comments
'Adding full bibliography for 7041014--7041016.cif.'
_cod_original_cell_volume        3235.0(2)
_cod_database_code               7041015
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.01546(9) 0.33503(4) 0.73929(3) 0.01698(18) Uani 1 1 d .
N1 N -0.3306(5) 0.4024(2) 0.76777(16) 0.0190(10) Uani 1 1 d D
H1N H -0.332(7) 0.398(3) 0.8040(9) 0.043(17) Uiso 1 1 d D
N2 N -0.2102(5) 0.3744(2) 0.73384(15) 0.0157(9) Uani 1 1 d .
N3 N -0.0197(5) 0.3178(2) 0.66127(15) 0.0167(9) Uani 1 1 d .
N4 N 0.2225(5) 0.2828(2) 0.71395(15) 0.0163(9) Uani 1 1 d .
N5 N 0.3566(5) 0.2549(2) 0.73694(17) 0.0212(10) Uani 1 1 d D
H5N H 0.375(6) 0.270(2) 0.7732(9) 0.021(14) Uiso 1 1 d D
N6 N -0.1399(5) 0.1591(2) 0.74256(17) 0.0222(10) Uani 1 1 d D
H6N H -0.134(5) 0.141(2) 0.7064(8) 0.010(12) Uiso 1 1 d D
N7 N -0.0692(5) 0.2330(2) 0.76482(16) 0.0183(9) Uani 1 1 d .
N8 N 0.0525(5) 0.3622(2) 0.81705(15) 0.0170(9) Uani 1 1 d .
N9 N 0.1150(5) 0.4472(2) 0.74410(15) 0.0175(9) Uani 1 1 d .
N10 N 0.1559(5) 0.5006(2) 0.70936(17) 0.0207(10) Uani 1 1 d D
H10N H 0.156(8) 0.488(3) 0.6726(9) 0.07(2) Uiso 1 1 d D
C1 C -0.4585(6) 0.4253(3) 0.7392(2) 0.0215(12) Uani 1 1 d .
H1 H -0.5554 0.4465 0.7540 0.026 Uiso 1 1 calc R
C2 C -0.4230(6) 0.4124(3) 0.6846(2) 0.0213(12) Uani 1 1 d .
H2 H -0.4884 0.4229 0.6555 0.026 Uiso 1 1 calc R
C3 C -0.2665(6) 0.3799(3) 0.68254(18) 0.0168(11) Uani 1 1 d .
C4 C -0.1570(6) 0.3466(3) 0.63945(19) 0.0184(11) Uani 1 1 d .
C5 C -0.1797(7) 0.3412(3) 0.58386(19) 0.0253(12) Uani 1 1 d .
H5 H -0.2731 0.3618 0.5694 0.030 Uiso 1 1 calc R
C6 C -0.0604(7) 0.3045(3) 0.5493(2) 0.0277(13) Uani 1 1 d .
H6 H -0.0744 0.3001 0.5115 0.033 Uiso 1 1 calc R
C7 C 0.0782(6) 0.2748(3) 0.57121(19) 0.0230(12) Uani 1 1 d .
H7 H 0.1576 0.2498 0.5484 0.028 Uiso 1 1 calc R
C8 C 0.0972(6) 0.2826(3) 0.62727(19) 0.0204(11) Uani 1 1 d .
C9 C 0.2333(6) 0.2592(3) 0.65948(19) 0.0191(11) Uani 1 1 d .
C10 C 0.3783(6) 0.2168(3) 0.6481(2) 0.0226(12) Uani 1 1 d .
H10 H 0.4164 0.1944 0.6141 0.027 Uiso 1 1 calc R
C11 C 0.4510(7) 0.2160(3) 0.6981(2) 0.0252(13) Uani 1 1 d .
H11 H 0.5502 0.1923 0.7043 0.030 Uiso 1 1 calc R
C12 C -0.1802(6) 0.1138(3) 0.7822(2) 0.0267(13) Uani 1 1 d .
H12 H -0.2292 0.0607 0.7766 0.032 Uiso 1 1 calc R
C13 C -0.1373(7) 0.1583(3) 0.8318(2) 0.0278(13) Uani 1 1 d .
H13 H -0.1511 0.1426 0.8662 0.033 Uiso 1 1 calc R
C14 C -0.0680(6) 0.2326(3) 0.81917(19) 0.0187(11) Uani 1 1 d .
C15 C 0.0058(6) 0.3074(3) 0.85083(18) 0.0183(11) Uani 1 1 d .
C16 C 0.0316(6) 0.3264(3) 0.90715(19) 0.0235(12) Uani 1 1 d .
H16 H 0.0028 0.2879 0.9301 0.028 Uiso 1 1 calc R
C17 C 0.1007(6) 0.4034(3) 0.9285(2) 0.0259(13) Uani 1 1 d .
H17 H 0.1167 0.4173 0.9662 0.031 Uiso 1 1 calc R
C18 C 0.1460(6) 0.4597(3) 0.8939(2) 0.0242(12) Uani 1 1 d .
H18 H 0.1922 0.5116 0.9080 0.029 Uiso 1 1 calc R
C19 C 0.1215(6) 0.4378(3) 0.8381(2) 0.0187(11) Uani 1 1 d .
C20 C 0.1571(6) 0.4867(3) 0.7949(2) 0.0192(11) Uani 1 1 d .
C21 C 0.2247(6) 0.5656(3) 0.7917(2) 0.0229(12) Uani 1 1 d .
H21 H 0.2636 0.6053 0.8204 0.028 Uiso 1 1 calc R
C22 C 0.2211(6) 0.5717(3) 0.7365(2) 0.0240(12) Uani 1 1 d .
H22 H 0.2576 0.6174 0.7209 0.029 Uiso 1 1 calc R
Fe2 Fe 0.01902(9) 0.83426(4) 0.77321(3) 0.01730(18) Uani 1 1 d .
N11 N 0.3687(5) 0.7622(2) 0.76816(17) 0.0195(10) Uani 1 1 d D
H11N H 0.388(7) 0.765(3) 0.8047(9) 0.06(2) Uiso 1 1 d D
N12 N 0.2339(5) 0.7922(2) 0.74675(15) 0.0163(9) Uani 1 1 d .
N13 N 0.0018(5) 0.8421(2) 0.69697(15) 0.0158(9) Uani 1 1 d .
N14 N -0.2023(5) 0.8771(2) 0.76986(15) 0.0164(9) Uani 1 1 d .
N15 N -0.3258(5) 0.8986(2) 0.80448(17) 0.0204(10) Uani 1 1 d D
H15N H -0.340(6) 0.883(2) 0.8386(11) 0.028(15) Uiso 1 1 d D
N16 N -0.1304(5) 0.6582(2) 0.73653(17) 0.0215(10) Uani 1 1 d D
H16N H -0.124(6) 0.653(3) 0.7003(8) 0.024(15) Uiso 1 1 d D
N17 N -0.0733(5) 0.7219(2) 0.77341(16) 0.0191(10) Uani 1 1 d .
N18 N 0.0266(5) 0.8274(2) 0.85027(15) 0.0189(9) Uani 1 1 d .
N19 N 0.1183(5) 0.9442(2) 0.80219(15) 0.0180(9) Uani 1 1 d .
N20 N 0.1746(5) 1.0134(2) 0.78300(18) 0.0213(10) Uani 1 1 d D
H20N H 0.172(8) 1.021(3) 0.7485(10) 0.07(2) Uiso 1 1 d D
C23 C 0.4738(6) 0.7367(3) 0.72821(19) 0.0203(11) Uani 1 1 d .
H23 H 0.5747 0.7136 0.7330 0.024 Uiso 1 1 calc R
C24 C 0.4076(6) 0.7503(3) 0.67924(19) 0.0223(12) Uani 1 1 d .
H24 H 0.4531 0.7387 0.6447 0.027 Uiso 1 1 calc R
C25 C 0.2570(6) 0.7856(3) 0.69245(19) 0.0184(11) Uani 1 1 d .
C26 C 0.1240(6) 0.8169(3) 0.66212(19) 0.0199(11) Uani 1 1 d .
C27 C 0.1146(6) 0.8225(3) 0.60696(19) 0.0232(12) Uani 1 1 d .
H27 H 0.1990 0.8043 0.5836 0.028 Uiso 1 1 calc R
C28 C -0.0239(7) 0.8558(3) 0.5872(2) 0.0255(13) Uani 1 1 d .
H28 H -0.0316 0.8612 0.5503 0.031 Uiso 1 1 calc R
C29 C -0.1519(6) 0.8815(3) 0.62205(19) 0.0220(12) Uani 1 1 d .
H29 H -0.2460 0.9028 0.6087 0.026 Uiso 1 1 calc R
C30 C -0.1352(6) 0.8744(3) 0.67693(19) 0.0185(11) Uani 1 1 d .
C31 C -0.2514(6) 0.8965(3) 0.72059(18) 0.0155(11) Uani 1 1 d .
C32 C -0.4065(6) 0.9312(3) 0.7248(2) 0.0201(11) Uani 1 1 d .
H32 H -0.4666 0.9503 0.6973 0.024 Uiso 1 1 calc R
C33 C -0.4500(6) 0.9308(3) 0.77844(19) 0.0200(11) Uani 1 1 d .
H33 H -0.5478 0.9495 0.7942 0.024 Uiso 1 1 calc R
C34 C -0.1853(6) 0.5945(3) 0.7614(2) 0.0272(13) Uani 1 1 d .
H34 H -0.2295 0.5440 0.7439 0.033 Uiso 1 1 calc R
C35 C -0.1650(6) 0.6168(3) 0.8166(2) 0.0261(13) Uani 1 1 d .
H35 H -0.1917 0.5854 0.8440 0.031 Uiso 1 1 calc R
C36 C -0.0955(6) 0.6974(3) 0.8230(2) 0.0212(12) Uani 1 1 d .
C37 C -0.0343(6) 0.7581(3) 0.86837(19) 0.0194(11) Uani 1 1 d .
C38 C -0.0333(7) 0.7518(3) 0.9239(2) 0.0287(13) Uani 1 1 d .
H38 H -0.0725 0.7038 0.9364 0.034 Uiso 1 1 calc R
C39 C 0.0278(7) 0.8191(3) 0.9601(2) 0.0322(14) Uani 1 1 d .
H39 H 0.0280 0.8164 0.9975 0.039 Uiso 1 1 calc R
C40 C 0.0884(7) 0.8903(3) 0.9420(2) 0.0295(13) Uani 1 1 d .
H40 H 0.1297 0.9353 0.9666 0.035 Uiso 1 1 calc R
C41 C 0.0859(6) 0.8926(3) 0.8862(2) 0.0220(12) Uani 1 1 d .
C42 C 0.1407(6) 0.9597(3) 0.85758(18) 0.0170(11) Uani 1 1 d .
C43 C 0.2139(6) 1.0384(3) 0.8725(2) 0.0267(13) Uani 1 1 d .
H43 H 0.2432 1.0641 0.9077 0.032 Uiso 1 1 calc R
C44 C 0.2339(6) 1.0705(3) 0.8244(2) 0.0264(13) Uani 1 1 d .
H44 H 0.2802 1.1224 0.8210 0.032 Uiso 1 1 calc R
O1 O 0.3981(5) 0.7521(2) 0.87165(14) 0.0339(9) Uani 1 1 d .
O2 O 0.6086(5) 0.8436(2) 0.90070(13) 0.0307(9) Uani 1 1 d .
O3 O 0.3541(5) 0.6259(2) 1.12945(13) 0.0296(9) Uani 1 1 d .
O4 O 0.5707(5) 0.7144(2) 1.15710(14) 0.0337(9) Uani 1 1 d .
C45 C 0.4886(7) 0.7614(3) 0.9633(2) 0.0233(12) Uani 1 1 d .
C46 C 0.3655(7) 0.7046(3) 0.9746(2) 0.0254(13) Uani 1 1 d .
H46 H 0.2870 0.6839 0.9475 0.030 Uiso 1 1 calc R
C47 C 0.3562(7) 0.6777(3) 1.0251(2) 0.0267(13) Uani 1 1 d .
H47 H 0.2723 0.6396 1.0317 0.032 Uiso 1 1 calc R
C48 C 0.4724(7) 0.7079(3) 1.06584(19) 0.0217(12) Uani 1 1 d .
C49 C 0.5964(7) 0.7644(3) 1.05526(19) 0.0245(12) Uani 1 1 d .
H49 H 0.6747 0.7847 1.0825 0.029 Uiso 1 1 calc R
C50 C 0.6060(6) 0.7914(3) 1.00471(19) 0.0233(12) Uani 1 1 d .
H50 H 0.6903 0.8294 0.9982 0.028 Uiso 1 1 calc R
C51 C 0.4989(7) 0.7884(3) 0.9074(2) 0.0265(13) Uani 1 1 d .
C52 C 0.4656(7) 0.6802(3) 1.1217(2) 0.0266(13) Uani 1 1 d .
O5 O -0.3229(4) 0.10406(19) 0.58356(13) 0.0265(9) Uani 1 1 d .
O6 O -0.0953(4) 0.10410(19) 0.63634(13) 0.0261(9) Uani 1 1 d .
O7 O 0.2034(5) 0.6030(2) 0.59359(15) 0.0428(11) Uani 1 1 d .
O8 O 0.1936(5) 0.4702(2) 0.60427(14) 0.0380(10) Uani 1 1 d .
C53 C -0.0838(6) 0.0430(3) 0.54348(18) 0.0187(11) Uani 1 1 d .
C54 C -0.1724(6) -0.0063(3) 0.50123(19) 0.0195(11) Uani 1 1 d .
H54 H -0.2878 -0.0107 0.5017 0.023 Uiso 1 1 calc R
C55 C 0.0885(6) 0.0491(3) 0.54177(19) 0.0205(12) Uani 1 1 d .
H55 H 0.1485 0.0823 0.5698 0.025 Uiso 1 1 calc R
C56 C -0.1733(7) 0.0875(3) 0.5916(2) 0.0234(12) Uani 1 1 d .
C57 C 0.3787(6) 0.5144(3) 0.53959(19) 0.0242(12) Uani 1 1 d .
C58 C 0.4429(7) 0.5775(3) 0.51338(19) 0.0264(13) Uani 1 1 d .
H58 H 0.4040 0.6299 0.5222 0.032 Uiso 1 1 calc R
C59 C 0.4352(7) 0.4358(3) 0.52596(19) 0.0284(13) Uani 1 1 d .
H59 H 0.3920 0.3926 0.5429 0.034 Uiso 1 1 calc R
C60 C 0.2446(7) 0.5299(3) 0.5821(2) 0.0302(14) Uani 1 1 d .
O1S O -0.2247(5) 0.5201(2) 0.93118(16) 0.0381(10) Uani 1 1 d .
H1S H -0.2402 0.4750 0.9124 0.057 Uiso 1 1 calc R
C1S C -0.3791(7) 0.5566(3) 0.9411(2) 0.0487(18) Uani 1 1 d .
H1S1 H -0.4539 0.5196 0.9569 0.073 Uiso 1 1 calc R
H1S2 H -0.4256 0.5677 0.9071 0.073 Uiso 1 1 calc R
H1S3 H -0.3622 0.6071 0.9658 0.073 Uiso 1 1 calc R
O2S O 0.5822(5) 0.1311(2) 0.48270(15) 0.0457(11) Uani 1 1 d .
H2S H 0.6032 0.1171 0.5124 0.069 Uiso 1 1 calc R
C2S C 0.4722(7) 0.1949(3) 0.4899(2) 0.0376(15) Uani 1 1 d .
H2S1 H 0.5136 0.2369 0.5187 0.056 Uiso 1 1 calc R
H2S2 H 0.3650 0.1735 0.4994 0.056 Uiso 1 1 calc R
H2S3 H 0.4626 0.2178 0.4565 0.056 Uiso 1 1 calc R
O3S O -0.0851(5) 0.6441(2) 0.62994(15) 0.0390(10) Uani 1 1 d .
H3S H 0.0082 0.6327 0.6195 0.059 Uiso 1 1 calc R
C3S C -0.1997(11) 0.6032(5) 0.5944(3) 0.109(3) Uani 1 1 d U
H3S1 H -0.2919 0.6369 0.5916 0.164 Uiso 1 1 calc R
H3S2 H -0.2377 0.5532 0.6073 0.164 Uiso 1 1 calc R
H3S3 H -0.1511 0.5903 0.5591 0.164 Uiso 1 1 calc R
O4S O -0.2588(7) 0.9895(3) 0.9550(2) 0.089(2) Uani 1 1 d .
H4S H -0.2888 0.9427 0.9408 0.134 Uiso 1 1 calc R
C4S C -0.3680(8) 1.0431(4) 0.9412(3) 0.062(2) Uani 1 1 d .
H4S1 H -0.4734 1.0325 0.9574 0.093 Uiso 1 1 calc R
H4S2 H -0.3813 1.0364 0.9021 0.093 Uiso 1 1 calc R
H4S3 H -0.3269 1.0983 0.9545 0.093 Uiso 1 1 calc R
O1W O 0.1675(5) 0.0266(2) 0.67790(14) 0.0326(10) Uani 1 1 d D
H1WA H 0.242(4) 0.016(3) 0.6559(16) 0.039 Uiso 1 1 d D
H1WB H 0.103(5) 0.053(3) 0.6621(17) 0.039 Uiso 1 1 d D
O2W O 0.4363(5) -0.0122(2) 0.61125(14) 0.0327(9) Uani 1 1 d D
H2WA H 0.435(7) -0.0467(19) 0.5827(13) 0.039 Uiso 1 1 d D
H2WB H 0.480(6) 0.0293(17) 0.6026(18) 0.039 Uiso 1 1 d 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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 2 0.0359 0.0000 1.0000 2.0000 0.0530 -0.0019 -0.0567
0 2 1 0.0374 -0.0000 2.0000 1.0000 0.0211 -0.0003 -0.0936
0 -2 -1 0.0374 0.0000 -2.0000 -1.0000 -0.0211 0.0003 0.0936
0 -2 1 0.0323 0.0000 -2.0000 1.0000 0.0354 -0.0022 0.0804
0 2 -1 0.0323 -0.0000 2.0000 -1.0000 -0.0354 0.0022 -0.0804
0 0 -1 0.0251 -0.0000 -0.0000 -1.0000 -0.0283 0.0012 0.0066
0 0 1 0.0251 0.0000 0.0000 1.0000 0.0283 -0.0012 -0.0066
1 0 6 0.0380 1.0000 0.0000 6.0000 0.1662 -0.0951 -0.0452
-1 0 -6 0.0165 -1.0000 -0.0000 -6.0000 -0.1662 0.0951 0.0452
1 0 1 0.0958 1.0000 -0.0000 1.0000 0.0249 -0.0891 -0.0123
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 Fe1 N8 175.08(15) . .
N3 Fe1 N9 96.12(16) . .
N8 Fe1 N9 79.21(16) . .
N3 Fe1 N7 105.91(16) . .
N8 Fe1 N7 78.76(16) . .
N9 Fe1 N7 157.97(16) . .
N3 Fe1 N2 79.17(16) . .
N8 Fe1 N2 99.28(15) . .
N9 Fe1 N2 91.46(15) . .
N7 Fe1 N2 92.26(16) . .
N3 Fe1 N4 78.62(16) . .
N8 Fe1 N4 103.11(15) . .
N9 Fe1 N4 93.93(16) . .
N7 Fe1 N4 90.85(15) . .
N2 Fe1 N4 157.58(16) . .
N2 N1 C1 110.5(4) . .
N1 N2 C3 105.8(4) . .
N1 N2 Fe1 138.1(3) . .
C3 N2 Fe1 116.0(3) . .
C4 N3 C8 119.5(4) . .
C4 N3 Fe1 119.6(3) . .
C8 N3 Fe1 120.7(3) . .
N5 N4 C9 106.2(4) . .
N5 N4 Fe1 137.2(3) . .
C9 N4 Fe1 116.2(3) . .
C11 N5 N4 110.2(4) . .
C12 N6 N7 110.2(4) . .
C14 N7 N6 105.6(4) . .
C14 N7 Fe1 116.7(3) . .
N6 N7 Fe1 137.6(3) . .
C15 N8 C19 120.3(4) . .
C15 N8 Fe1 120.2(3) . .
C19 N8 Fe1 119.5(3) . .
N10 N9 C20 105.9(4) . .
N10 N9 Fe1 137.2(3) . .
C20 N9 Fe1 116.9(3) . .
C22 N10 N9 110.9(4) . .
N1 C1 C2 108.9(4) . .
C1 C2 C3 104.6(4) . .
N2 C3 C2 110.3(4) . .
N2 C3 C4 113.8(4) . .
C2 C3 C4 135.8(4) . .
N3 C4 C5 121.3(4) . .
N3 C4 C3 110.6(4) . .
C5 C4 C3 128.2(5) . .
C4 C5 C6 119.0(5) . .
C7 C6 C5 120.0(5) . .
C8 C7 C6 119.1(5) . .
N3 C8 C7 121.2(4) . .
N3 C8 C9 109.7(4) . .
C7 C8 C9 129.1(4) . .
N4 C9 C10 109.8(4) . .
N4 C9 C8 114.6(4) . .
C10 C9 C8 135.6(4) . .
C11 C10 C9 104.6(4) . .
N5 C11 C10 109.1(5) . .
N6 C12 C13 108.9(4) . .
C12 C13 C14 104.4(4) . .
N7 C14 C13 110.8(4) . .
N7 C14 C15 114.2(4) . .
C13 C14 C15 135.0(4) . .
N8 C15 C16 120.8(4) . .
N8 C15 C14 110.1(4) . .
C16 C15 C14 129.1(4) . .
C17 C16 C15 118.9(5) . .
C16 C17 C18 120.1(5) . .
C19 C18 C17 119.1(5) . .
N8 C19 C18 120.8(4) . .
N8 C19 C20 110.8(4) . .
C18 C19 C20 128.4(5) . .
N9 C20 C21 110.1(4) . .
N9 C20 C19 113.6(4) . .
C21 C20 C19 136.3(5) . .
C22 C21 C20 104.7(4) . .
N10 C22 C21 108.3(4) . .
N13 Fe2 N18 177.57(17) . .
N13 Fe2 N17 100.38(16) . .
N18 Fe2 N17 79.27(16) . .
N13 Fe2 N14 79.67(16) . .
N18 Fe2 N14 97.93(16) . .
N17 Fe2 N14 92.26(16) . .
N13 Fe2 N19 101.00(15) . .
N18 Fe2 N19 79.37(16) . .
N17 Fe2 N19 158.62(16) . .
N14 Fe2 N19 91.53(15) . .
N13 Fe2 N12 78.74(16) . .
N18 Fe2 N12 103.65(16) . .
N17 Fe2 N12 90.70(15) . .
N14 Fe2 N12 158.39(15) . .
N19 Fe2 N12 93.48(16) . .
C23 N11 N12 110.1(4) . .
C25 N12 N11 106.4(4) . .
C25 N12 Fe2 116.1(3) . .
N11 N12 Fe2 137.4(3) . .
C26 N13 C30 119.1(4) . .
C26 N13 Fe2 121.2(3) . .
C30 N13 Fe2 119.7(3) . .
N15 N14 C31 105.6(4) . .
N15 N14 Fe2 137.9(3) . .
C31 N14 Fe2 116.3(3) . .
N14 N15 C33 110.9(4) . .
N17 N16 C34 111.0(4) . .
N16 N17 C36 105.7(4) . .
N16 N17 Fe2 137.5(3) . .
C36 N17 Fe2 116.7(3) . .
C41 N18 C37 120.4(4) . .
C41 N18 Fe2 120.1(3) . .
C37 N18 Fe2 119.5(3) . .
N20 N19 C42 106.0(4) . .
N20 N19 Fe2 138.5(3) . .
C42 N19 Fe2 115.5(3) . .
C44 N20 N19 110.6(4) . .
N11 C23 C24 108.6(5) . .
C23 C24 C25 105.0(4) . .
N12 C25 C24 109.9(4) . .
N12 C25 C26 114.4(4) . .
C24 C25 C26 135.7(4) . .
N13 C26 C27 122.1(4) . .
N13 C26 C25 109.5(4) . .
C27 C26 C25 128.4(4) . .
C26 C27 C28 118.3(5) . .
C27 C28 C29 120.7(5) . .
C30 C29 C28 118.3(5) . .
N13 C30 C29 121.4(4) . .
N13 C30 C31 110.4(4) . .
C29 C30 C31 128.2(5) . .
N14 C31 C32 110.4(4) . .
N14 C31 C30 113.6(4) . .
C32 C31 C30 135.9(4) . .
C33 C32 C31 104.8(4) . .
N15 C33 C32 108.2(4) . .
N16 C34 C35 108.3(5) . .
C34 C35 C36 104.9(4) . .
N17 C36 C35 110.1(4) . .
N17 C36 C37 113.5(4) . .
C35 C36 C37 136.3(5) . .
N18 C37 C38 120.9(5) . .
N18 C37 C36 110.9(4) . .
C38 C37 C36 128.3(5) . .
C39 C38 C37 118.0(5) . .
C40 C39 C38 121.5(5) . .
C39 C40 C41 117.9(5) . .
N18 C41 C40 121.4(5) . .
N18 C41 C42 110.5(4) . .
C40 C41 C42 128.1(5) . .
N19 C42 C43 109.7(4) . .
N19 C42 C41 114.6(4) . .
C43 C42 C41 135.8(4) . .
C44 C43 C42 105.6(4) . .
N20 C44 C43 108.1(5) . .
C46 C45 C50 118.1(5) . .
C46 C45 C51 120.8(5) . .
C50 C45 C51 121.0(5) . .
C45 C46 C47 121.6(5) . .
C48 C47 C46 119.8(5) . .
C49 C48 C47 119.3(5) . .
C49 C48 C52 119.5(5) . .
C47 C48 C52 121.2(5) . .
C50 C49 C48 121.1(5) . .
C49 C50 C45 120.1(5) . .
O1 C51 O2 126.3(5) . .
O1 C51 C45 116.0(5) . .
O2 C51 C45 117.6(5) . .
O4 C52 O3 125.4(5) . .
O4 C52 C48 116.7(5) . .
O3 C52 C48 117.9(5) . .
C54 C53 C55 119.1(4) . .
C54 C53 C56 120.6(5) . .
C55 C53 C56 120.3(5) . .
C55 C54 C53 120.0(5) 2_556 .
C54 C55 C53 120.9(5) 2_556 .
O6 C56 O5 125.1(5) . .
O6 C56 C53 117.7(5) . .
O5 C56 C53 117.2(4) . .
C58 C57 C59 119.4(5) . .
C58 C57 C60 120.5(5) . .
C59 C57 C60 120.0(5) . .
C57 C58 C59 121.2(5) . 2_666
C58 C59 C57 119.3(5) 2_666 .
O8 C60 O7 126.5(5) . .
O8 C60 C57 116.9(5) . .
O7 C60 C57 116.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.921(4) .
Fe1 N8 1.923(4) .
Fe1 N9 1.959(4) .
Fe1 N7 1.968(4) .
Fe1 N2 1.974(4) .
Fe1 N4 1.985(4) .
N1 N2 1.346(5) .
N1 C1 1.345(6) .
N2 C3 1.358(5) .
N3 C4 1.363(6) .
N3 C8 1.365(5) .
N4 N5 1.348(5) .
N4 C9 1.349(5) .
N5 C11 1.341(6) .
N6 C12 1.345(6) .
N6 N7 1.353(5) .
N7 C14 1.342(5) .
N8 C15 1.356(5) .
N8 C19 1.363(6) .
N9 N10 1.345(5) .
N9 C20 1.356(6) .
N10 C22 1.339(6) .
C1 C2 1.367(6) .
C2 C3 1.395(6) .
C3 C4 1.454(6) .
C4 C5 1.372(6) .
C5 C6 1.396(6) .
C6 C7 1.380(6) .
C7 C8 1.377(6) .
C8 C9 1.450(6) .
C9 C10 1.403(6) .
C10 C11 1.363(6) .
C12 C13 1.363(7) .
C13 C14 1.395(6) .
C14 C15 1.453(6) .
C15 C16 1.390(6) .
C16 C17 1.385(6) .
C17 C18 1.388(6) .
C18 C19 1.381(6) .
C19 C20 1.448(6) .
C20 C21 1.393(6) .
C21 C22 1.380(6) .
Fe2 N13 1.909(4) .
Fe2 N18 1.922(4) .
Fe2 N17 1.956(4) .
Fe2 N14 1.960(4) .
Fe2 N19 1.970(4) .
Fe2 N12 1.982(4) .
N11 C23 1.343(6) .
N11 N12 1.352(5) .
N12 C25 1.345(5) .
N13 C26 1.357(6) .
N13 C30 1.371(6) .
N14 N15 1.347(5) .
N14 C31 1.362(5) .
N15 C33 1.357(6) .
N16 N17 1.342(5) .
N16 C34 1.346(6) .
N17 C36 1.354(5) .
N18 C41 1.350(6) .
N18 C37 1.354(5) .
N19 N20 1.353(5) .
N19 C42 1.362(5) .
N20 C44 1.347(6) .
C23 C24 1.369(6) .
C24 C25 1.396(6) .
C25 C26 1.460(6) .
C26 C27 1.380(6) .
C27 C28 1.385(6) .
C28 C29 1.394(6) .
C29 C30 1.382(6) .
C30 C31 1.454(6) .
C31 C32 1.401(6) .
C32 C33 1.375(6) .
C34 C35 1.366(7) .
C35 C36 1.397(6) .
C36 C37 1.451(7) .
C37 C38 1.390(6) .
C38 C39 1.382(7) .
C39 C40 1.379(7) .
C40 C41 1.385(6) .
C41 C42 1.447(6) .
C42 C43 1.392(6) .
C43 C44 1.375(6) .
O1 C51 1.255(6) .
O2 C51 1.262(6) .
O3 C52 1.269(6) .
O4 C52 1.260(6) .
C45 C46 1.385(7) .
C45 C50 1.402(7) .
C45 C51 1.512(7) .
C46 C47 1.385(6) .
C47 C48 1.385(7) .
C48 C49 1.381(7) .
C48 C52 1.515(6) .
C49 C50 1.385(6) .
O5 C56 1.271(6) .
O6 C56 1.252(6) .
O7 C60 1.259(6) .
O8 C60 1.246(6) .
C53 C54 1.390(6) .
C53 C55 1.389(7) .
C53 C56 1.514(6) .
C54 C55 1.389(6) 2_556
C55 C54 1.389(6) 2_556
C57 C58 1.382(7) .
C57 C59 1.391(6) .
C57 C60 1.519(7) .
C58 C59 1.392(7) 2_666
C59 C58 1.392(7) 2_666
O1S C1S 1.419(6) .
O2S C2S 1.403(5) .
O3S C3S 1.349(8) .
O4S C4S 1.354(6) .
