# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeH1r
_database_code_depnum_ccdc_archive 'CCDC 2048185'
loop_
_audit_author_name
_audit_author_address
'Hatem Titi'
;McGill University
Canada
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
# start Validation Reply Form

_vrf_PLAT220_FeH1r               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.1 Ratio 
RESPONSE: The single crystal structure has severe disorders, especially
disordered DMF and acetone molecules.
;
_vrf_PLAT420_FeH1r               
;
PROBLEM: D-H Without Acceptor       O1       --H1A      .     Please Check 
RESPONSE: no suitable acceptors were found around H-atom
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
"Na6Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.5DMF.3Acetone.4H2O"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H97 Fe2 N11 Na6 O36'
_chemical_formula_weight         2158.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   19.9223(9)
_cell_length_b                   28.8141(14)
_cell_length_c                   17.4931(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.020(3)
_cell_angle_gamma                90
_cell_volume                     9966.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14568
_cell_measurement_theta_min      2.234
_cell_measurement_theta_max      72.380

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             4480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.365
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4865
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            183477
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         72.380
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19672
_reflns_number_gt                14568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury 4.0 (Wood 2020)'
_computing_publication_material  'enCIFer 2020.2.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+149.3436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19672
_refine_ls_number_parameters     1348
_refine_ls_number_restraints     1620
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.1296
_refine_ls_wR_factor_ref         0.3502
_refine_ls_wR_factor_gt          0.3298
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe01 Fe 0.39953(6) 0.30064(5) 0.21764(6) 0.0242(3) Uani 1 1 d . . . . .
C1V C 0.2319(11) 0.5009(7) 0.1246(16) 0.136(8) Uani 1 1 d . . . . .
H1V H 0.254328 0.480902 0.092776 0.163 Uiso 1 1 calc R U . . .
O1V O 0.1890(9) 0.4859(6) 0.1576(10) 0.148(5) Uani 1 1 d . U . . .
O1 O 1.2139(3) 0.2554(2) 0.2466(3) 0.0336(13) Uani 1 1 d . . . . .
H1A H 1.234550 0.237546 0.279010 0.040 Uiso 1 1 d R U . . .
H1B H 1.232542 0.239217 0.215220 0.040 Uiso 1 1 d R U . . .
Na1 Na 0.1749(3) 0.4120(2) 0.1435(3) 0.0857(17) Uani 1 1 d . . . . .
O2S O 0.2249(4) 0.3822(3) 0.2587(4) 0.066(2) Uani 1 1 d . . . . .
H2SA H 0.207454 0.382876 0.298731 0.080 Uiso 1 1 d R U . . .
H2SB H 0.254756 0.358740 0.264571 0.080 Uiso 1 1 d R U . . .
Fe02 Fe 1.02998(6) 0.29824(5) 0.27756(6) 0.0255(3) Uani 1 1 d . . . . .
N2V N 0.2486(7) 0.5420(5) 0.1303(7) 0.083(3) Uani 1 1 d . . . . .
Na04 Na 1.24096(15) 0.34775(13) 0.50117(17) 0.0330(7) Uani 1 1 d . . . . .
Na05 Na 1.22705(15) 0.26403(12) 0.10076(17) 0.0318(7) Uani 1 1 d . . . . .
Na06 Na 1.18871(17) 0.14140(13) 0.48112(18) 0.0385(8) Uani 1 1 d . . . . .
Na07 Na 0.72237(17) 0.39411(14) 0.56509(18) 0.0401(8) Uani 1 1 d . . . . .
Na8 Na 1.20149(15) 0.25356(12) 0.38926(16) 0.0304(7) Uani 1 1 d . . . . .
C1A C 0.7501(4) 0.2274(3) 0.1276(4) 0.0303(16) Uani 1 1 d . . . . .
C2A C 0.6808(4) 0.2221(3) 0.1316(4) 0.0335(18) Uani 1 1 d . . . . .
H2A H 0.664822 0.194957 0.154480 0.040 Uiso 1 1 calc R U . . .
C3A C 0.6359(4) 0.2553(3) 0.1031(4) 0.0346(18) Uani 1 1 d . . . . .
H3A H 0.589066 0.251291 0.106962 0.041 Uiso 1 1 calc R U . . .
C4A C 0.6582(4) 0.2954(3) 0.0681(4) 0.0344(17) Uani 1 1 d . . . . .
C5A C 0.7265(4) 0.3006(3) 0.0617(5) 0.0311(16) Uani 1 1 d . U . . .
H5A H 0.741819 0.326903 0.036045 0.037 Uiso 1 1 calc R U . . .
C6A C 0.7722(4) 0.2676(3) 0.0925(4) 0.0314(17) Uani 1 1 d . . . . .
H6A H 0.819139 0.272155 0.090031 0.038 Uiso 1 1 calc R U . . .
C7A C 0.6113(4) 0.3331(3) 0.0357(5) 0.0351(18) Uani 1 1 d . . . . .
O8A O 0.6249(3) 0.3577(3) -0.0181(4) 0.0489(17) Uani 1 1 d . . . . .
N9A N 0.5563(3) 0.3390(3) 0.0720(4) 0.0336(15) Uani 1 1 d . . . . .
H9A H 0.554349 0.321011 0.112337 0.040 Uiso 1 1 calc R U . . .
C10A C 0.5010(4) 0.3698(3) 0.0554(5) 0.0317(17) Uani 1 1 d . . . . .
C11A C 0.4987(5) 0.4076(4) 0.0057(6) 0.044(2) Uani 1 1 d . . . . .
H11A H 0.537400 0.415752 -0.018088 0.052 Uiso 1 1 calc R U . . .
C12A C 0.4396(6) 0.4334(4) -0.0090(7) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.437789 0.459302 -0.042742 0.069 Uiso 1 1 calc R U . . .
C13A C 0.3841(5) 0.4213(4) 0.0253(5) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.343708 0.438795 0.013622 0.052 Uiso 1 1 calc R U . . .
C14A C 0.3842(4) 0.3839(3) 0.0773(4) 0.0275(16) Uani 1 1 d . . . . .
C15A C 0.4431(4) 0.3572(3) 0.0910(4) 0.0272(15) Uani 1 1 d . . . . .
C16A C 0.3219(4) 0.3729(3) 0.1123(4) 0.0273(15) Uani 1 1 d . . . . .
O17A O 0.3272(3) 0.3464(2) 0.1716(3) 0.0300(12) Uani 1 1 d . . . . .
O18A O 0.2668(3) 0.3904(2) 0.0843(3) 0.0330(13) Uani 1 1 d . . . . .
O19A O 0.4503(3) 0.3189(2) 0.1338(3) 0.0283(12) Uani 1 1 d . . . . .
C20A C 0.7960(4) 0.1901(3) 0.1619(4) 0.0292(15) Uani 1 1 d . U . . .
O21A O 0.7754(3) 0.1503(2) 0.1683(3) 0.0374(14) Uani 1 1 d . . . . .
N22A N 0.8613(3) 0.2033(3) 0.1862(4) 0.0301(15) Uani 1 1 d . . . . .
H22A H 0.871615 0.232260 0.176876 0.036 Uiso 1 1 calc R U . . .
C23A C 0.9134(4) 0.1762(3) 0.2239(4) 0.0305(15) Uani 1 1 d . . . . .
C24A C 0.9142(5) 0.1282(3) 0.2277(5) 0.0407(19) Uani 1 1 d . . . . .
H24A H 0.876768 0.110907 0.203901 0.049 Uiso 1 1 calc R U . . .
C25A C 0.9697(5) 0.1053(4) 0.2663(6) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.970591 0.072378 0.267885 0.058 Uiso 1 1 calc R U . . .
C26A C 1.0242(4) 0.1306(3) 0.3027(5) 0.0352(17) Uani 1 1 d . . . . .
H26A H 1.061059 0.114750 0.330805 0.042 Uiso 1 1 calc R U . . .
C27A C 1.0250(4) 0.1788(3) 0.2982(4) 0.0291(15) Uani 1 1 d . . . . .
C28A C 0.9690(4) 0.2027(3) 0.2570(4) 0.0264(14) Uani 1 1 d . . . . .
O29A O 0.9660(2) 0.2480(2) 0.2454(3) 0.0278(11) Uani 1 1 d . . . . .
C30A C 1.0846(4) 0.2039(3) 0.3379(4) 0.0265(14) Uani 1 1 d . . . . .
O31A O 1.1297(3) 0.1826(2) 0.3793(3) 0.0328(12) Uani 1 1 d . . . . .
O32A O 1.0884(3) 0.2483(2) 0.3302(3) 0.0290(11) Uani 1 1 d . . . . .
C1B C 0.7677(3) 0.2850(3) 0.4166(4) 0.0255(15) Uani 1 1 d . . . . .
C2B C 0.6993(4) 0.2881(3) 0.4255(4) 0.0305(17) Uani 1 1 d . . . . .
H2B H 0.683938 0.312670 0.455032 0.037 Uiso 1 1 calc R U . . .
C3B C 0.6534(4) 0.2556(3) 0.3920(4) 0.0305(17) Uani 1 1 d . . . . .
H3B H 0.606873 0.258167 0.398296 0.037 Uiso 1 1 calc R U . . .
C4B C 0.6760(4) 0.2192(3) 0.3488(4) 0.0271(15) Uani 1 1 d . . . . .
C5B C 0.7441(3) 0.2146(3) 0.3427(4) 0.0276(16) Uani 1 1 d . . . . .
H5B H 0.759514 0.188759 0.316098 0.033 Uiso 1 1 calc R U . . .
C6B C 0.7906(4) 0.2476(3) 0.3751(4) 0.0286(16) Uani 1 1 d . U . . .
H6B H 0.837200 0.244677 0.369227 0.034 Uiso 1 1 calc R U . . .
C7B C 0.8131(4) 0.3230(3) 0.4504(4) 0.0281(16) Uani 1 1 d . . . . .
O8B O 0.7950(3) 0.3491(2) 0.5011(3) 0.0331(13) Uani 1 1 d . . . . .
N9B N 0.8719(3) 0.3281(3) 0.4220(4) 0.0291(14) Uani 1 1 d . U . . .
H9B H 0.878890 0.308566 0.385098 0.035 Uiso 1 1 calc R U . . .
C10B C 0.9246(4) 0.3602(3) 0.4427(4) 0.0325(17) Uani 1 1 d . . . . .
C11B C 0.9224(5) 0.3971(4) 0.4928(6) 0.053(3) Uani 1 1 d . . . . .
H11B H 0.883131 0.403844 0.516461 0.064 Uiso 1 1 calc R U . . .
C12B C 0.9815(6) 0.4243(5) 0.5069(7) 0.068(4) Uani 1 1 d . . . . .
H12B H 0.981117 0.450754 0.539211 0.081 Uiso 1 1 calc R U . . .
C13B C 1.0393(5) 0.4138(4) 0.4758(7) 0.056(3) Uani 1 1 d . . . . .
H13B H 1.079223 0.431437 0.489863 0.068 Uiso 1 1 calc R U . . .
C14B C 1.0400(4) 0.3774(3) 0.4238(5) 0.0333(17) Uani 1 1 d . . . . .
C15B C 0.9822(4) 0.3497(3) 0.4067(4) 0.0276(15) Uani 1 1 d . . . . .
O16B O 0.9798(3) 0.3124(2) 0.3631(3) 0.0288(11) Uani 1 1 d . . . . .
C17B C 1.1047(4) 0.3682(3) 0.3892(5) 0.0313(16) Uani 1 1 d . . . . .
O18B O 1.1019(3) 0.3423(2) 0.3296(3) 0.0363(13) Uani 1 1 d . . . . .
O19B O 1.1583(3) 0.3859(2) 0.4192(4) 0.0438(15) Uani 1 1 d . . . . .
C20B C 0.6289(4) 0.1840(3) 0.3092(4) 0.0275(15) Uani 1 1 d . . . . .
O21B O 0.6478(3) 0.1465(2) 0.2885(3) 0.0345(13) Uani 1 1 d . . . . .
N22B N 0.5635(3) 0.1979(3) 0.2975(4) 0.0315(15) Uani 1 1 d . . . . .
H22B H 0.555083 0.225748 0.314613 0.038 Uiso 1 1 calc R U . . .
C23B C 0.5069(4) 0.1730(3) 0.2607(4) 0.0283(15) Uani 1 1 d . . . . .
C24B C 0.5034(4) 0.1266(3) 0.2547(5) 0.0347(17) Uani 1 1 d . . . . .
H24B H 0.540212 0.107903 0.276166 0.042 Uiso 1 1 calc R U . . .
C25B C 0.4445(4) 0.1057(4) 0.2164(5) 0.0359(18) Uani 1 1 d . . . . .
H25B H 0.441257 0.072899 0.212809 0.043 Uiso 1 1 calc R U . . .
C26B C 0.3917(4) 0.1331(3) 0.1841(4) 0.0320(16) Uani 1 1 d . U . . .
H26B H 0.352522 0.118896 0.157699 0.038 Uiso 1 1 calc R U . . .
C27B C 0.3948(4) 0.1818(3) 0.1896(4) 0.0265(14) Uani 1 1 d . U . . .
C28B C 0.4517(4) 0.2031(3) 0.2309(4) 0.0237(14) Uani 1 1 d . U . . .
O29B O 0.4592(3) 0.2479(2) 0.2452(3) 0.0268(11) Uani 1 1 d . U . . .
C30B C 0.3373(4) 0.2094(3) 0.1520(4) 0.0274(15) Uani 1 1 d . U . . .
O31B O 0.3381(2) 0.2534(2) 0.1592(3) 0.0274(11) Uani 1 1 d . . . . .
O32B O 0.2897(3) 0.1894(2) 0.1116(3) 0.0362(14) Uani 1 1 d . . . . .
C1C C 0.7587(4) 0.4014(3) 0.1998(5) 0.0296(17) Uani 1 1 d . . . . .
C2C C 0.6884(4) 0.4017(3) 0.1805(4) 0.0342(19) Uani 1 1 d . . . . .
H2C H 0.669823 0.403981 0.127960 0.041 Uiso 1 1 calc R U . . .
C3C C 0.6464(4) 0.3989(3) 0.2361(4) 0.0339(19) Uani 1 1 d . . . . .
H3C H 0.598882 0.397322 0.221838 0.041 Uiso 1 1 calc R U . . .
C4C C 0.6726(4) 0.3983(3) 0.3139(4) 0.0280(16) Uani 1 1 d . . . . .
C5C C 0.7419(4) 0.4012(3) 0.3334(4) 0.0302(18) Uani 1 1 d . . . . .
H5C H 0.760040 0.402716 0.386120 0.036 Uiso 1 1 calc R U . . .
C6C C 0.7851(4) 0.4019(3) 0.2775(4) 0.0322(19) Uani 1 1 d . . . . .
H6C H 0.832611 0.402750 0.291863 0.039 Uiso 1 1 calc R U . . .
C7C C 0.8019(4) 0.3996(3) 0.1351(4) 0.0345(19) Uani 1 1 d . . . . .
O8C O 0.7823(3) 0.4168(3) 0.0720(4) 0.0503(19) Uani 1 1 d . . . . .
N9C N 0.8601(3) 0.3760(3) 0.1504(4) 0.0338(16) Uani 1 1 d . . . . .
H9C H 0.870371 0.366804 0.198347 0.041 Uiso 1 1 calc R U . . .
C10C C 0.9068(4) 0.3642(4) 0.0995(5) 0.038(2) Uani 1 1 d . . . . .
C11C C 0.8950(5) 0.3670(3) 0.0211(5) 0.041(2) Uani 1 1 d . U . . .
H11C H 0.852808 0.378256 -0.002836 0.049 Uiso 1 1 calc R U . . .
C12C C 0.9450(5) 0.3533(5) -0.0241(5) 0.060(3) Uani 1 1 d . . . . .
H12C H 0.937044 0.355459 -0.078695 0.072 Uiso 1 1 calc R U . . .
C13C C 1.0049(5) 0.3369(3) 0.0110(5) 0.0405(19) Uani 1 1 d . U . . .
H13C H 1.038600 0.327718 -0.020062 0.049 Uiso 1 1 calc R U . . .
C14C C 1.0189(4) 0.3330(3) 0.0904(5) 0.036(2) Uani 1 1 d . . . . .
C15C C 0.9697(4) 0.3458(3) 0.1363(4) 0.0307(17) Uani 1 1 d . . . . .
C16C C 1.0869(4) 0.3145(3) 0.1237(4) 0.0292(17) Uani 1 1 d . . . . .
O17C O 1.0910(3) 0.2955(2) 0.1908(3) 0.0320(13) Uani 1 1 d . . . . .
O18C O 1.1352(3) 0.3165(2) 0.0875(3) 0.0337(13) Uani 1 1 d . . . . .
O19C O 0.9760(3) 0.3436(2) 0.2129(3) 0.0294(12) Uani 1 1 d . . . . .
C20C C 0.6303(4) 0.3913(3) 0.3789(4) 0.0277(16) Uani 1 1 d . . . . .
O21C O 0.6533(3) 0.4013(2) 0.4456(3) 0.0343(13) Uani 1 1 d . . . . .
N22C N 0.5681(3) 0.3733(3) 0.3593(4) 0.0328(11) Uani 1 1 d . . . . .
H22C H 0.556071 0.369487 0.309600 0.039 Uiso 1 1 calc R U . . .
C23C C 0.5195(4) 0.3596(3) 0.4071(4) 0.0328(11) Uani 1 1 d . . . . .
C24C C 0.5303(4) 0.3609(4) 0.4865(4) 0.041(2) Uani 1 1 d . . . . .
H24C H 0.571990 0.371801 0.512437 0.050 Uiso 1 1 calc R U . . .
C25C C 0.4785(4) 0.3457(4) 0.5282(5) 0.046(3) Uani 1 1 d . . . . .
H25C H 0.485614 0.345489 0.582854 0.055 Uiso 1 1 calc R U . . .
C26C C 0.4170(4) 0.3310(3) 0.4899(4) 0.0328(11) Uani 1 1 d . . . . .
H26C H 0.381129 0.322916 0.518524 0.039 Uiso 1 1 calc R U . . .
C27C C 0.4073(4) 0.3280(3) 0.4090(4) 0.0282(17) Uani 1 1 d . . . . .
C28C C 0.4587(4) 0.3422(3) 0.3660(4) 0.0261(16) Uani 1 1 d . . . . .
C29C C 0.3417(4) 0.3094(3) 0.3715(4) 0.0267(16) Uani 1 1 d . . . . .
O30C O 0.3379(2) 0.2951(2) 0.3013(3) 0.0288(12) Uani 1 1 d . . . . .
O31C O 0.2927(3) 0.3068(2) 0.4094(3) 0.0318(13) Uani 1 1 d . . . . .
O32C O 0.4548(3) 0.3418(2) 0.2900(3) 0.0276(12) Uani 1 1 d . . . . .
O1D O 1.1587(3) 0.2848(2) 0.5015(3) 0.0340(13) Uani 1 1 d . . . . .
C2D C 1.0979(4) 0.2791(3) 0.5065(4) 0.0326(18) Uani 1 1 d . . . . .
H2D H 1.072102 0.262828 0.465759 0.039 Uiso 1 1 calc R U . . .
N3D N 1.0655(4) 0.2940(3) 0.5638(4) 0.0399(18) Uani 1 1 d . . . . .
C4D C 1.1001(6) 0.3203(4) 0.6280(5) 0.055(3) Uani 1 1 d . . . . .
H4DA H 1.099599 0.302691 0.675828 0.083 Uiso 1 1 calc R U . . .
H4DB H 1.077053 0.350086 0.632375 0.083 Uiso 1 1 calc R U . . .
H4DC H 1.147028 0.325967 0.618984 0.083 Uiso 1 1 calc R U . . .
C5D C 0.9932(5) 0.2845(5) 0.5669(6) 0.054(3) Uani 1 1 d . . . . .
H5DA H 0.973472 0.270713 0.518114 0.082 Uiso 1 1 calc R U . . .
H5DB H 0.969837 0.313660 0.575471 0.082 Uiso 1 1 calc R U . . .
H5DC H 0.988295 0.263003 0.609212 0.082 Uiso 1 1 calc R U . . .
O1E O 1.2283(5) 0.0874(4) 0.3902(5) 0.073(2) Uani 1 1 d . . . . .
C2E C 1.2424(9) 0.0744(7) 0.3260(9) 0.092(4) Uani 1 1 d . . . . .
C3E C 1.2153(9) 0.1060(8) 0.2564(9) 0.110(6) Uani 1 1 d . . . . .
H3EA H 1.225192 0.138552 0.269630 0.165 Uiso 1 1 calc R U . . .
H3EB H 1.166347 0.101831 0.244509 0.165 Uiso 1 1 calc R U . . .
H3EC H 1.237467 0.097483 0.211333 0.165 Uiso 1 1 calc R U . . .
C4E C 1.2892(12) 0.0381(8) 0.3121(13) 0.139(8) Uani 1 1 d . . . . .
H4EA H 1.292004 0.035745 0.256710 0.208 Uiso 1 1 calc R U . . .
H4EB H 1.273546 0.008555 0.331135 0.208 Uiso 1 1 calc R U . . .
H4EC H 1.334038 0.045453 0.339087 0.208 Uiso 1 1 calc R U . . .
O1F O 1.2710(3) 0.2943(2) -0.0136(3) 0.0322(13) Uani 1 1 d . . . . .
C2F C 1.3334(4) 0.2873(3) -0.0133(4) 0.0313(18) Uani 1 1 d . . . . .
H2F H 1.356986 0.272462 0.030525 0.038 Uiso 1 1 calc R U . . .
N3F N 1.3683(4) 0.2991(3) -0.0699(4) 0.0365(17) Uani 1 1 d . . . . .
C4F C 1.3354(7) 0.3225(4) -0.1381(6) 0.059(3) Uani 1 1 d . . . . .
H4FA H 1.349099 0.307793 -0.184292 0.089 Uiso 1 1 calc R U . . .
H4FB H 1.348791 0.355246 -0.136800 0.089 Uiso 1 1 calc R U . . .
H4FC H 1.286228 0.320220 -0.139191 0.089 Uiso 1 1 calc R U . . .
C5F C 1.4388(5) 0.2878(4) -0.0678(5) 0.045(2) Uani 1 1 d . . . . .
H5FA H 1.454053 0.270995 -0.020197 0.068 Uiso 1 1 calc R U . . .
H5FB H 1.465091 0.316484 -0.069646 0.068 Uiso 1 1 calc R U . . .
H5FC H 1.445346 0.268366 -0.112258 0.068 Uiso 1 1 calc R U . . .
O1H O 1.1214(4) 0.0795(3) 0.5144(5) 0.069(2) Uani 1 1 d G U . . .
C2H C 1.0695(4) 0.0595(4) 0.4823(9) 0.153(6) Uani 1 1 d G U . . .
H2H H 1.033258 0.080404 0.467896 0.184 Uiso 1 1 calc R U . . .
N3H N 1.0549(8) 0.0192(5) 0.4654(10) 0.174(6) Uani 1 1 d G U . . .
C4H C 1.1236(12) -0.0022(6) 0.4311(15) 0.193(8) Uani 1 1 d G U . . .
H4HA H 1.118870 0.001702 0.375023 0.290 Uiso 1 1 calc R U . . .
H4HB H 1.128237 -0.035237 0.443817 0.290 Uiso 1 1 calc R U . . .
H4HC H 1.163844 0.014524 0.454351 0.290 Uiso 1 1 calc R U . . .
C5H C 0.9925(17) -0.0014(12) 0.413(2) 0.227(10) Uani 1 1 d . U . . .
H5HA H 0.950891 0.012439 0.427575 0.341 Uiso 1 1 calc R U . . .
H5HB H 0.991177 -0.035078 0.420157 0.341 Uiso 1 1 calc R U . . .
H5HC H 0.996430 0.005720 0.359098 0.341 Uiso 1 1 calc R U . . .
O1K O 0.7993(14) 0.4493(8) 0.5899(15) 0.071(6) Uani 0.370(19) 1 d G U P A 1
C2K C 0.8212(13) 0.4877(8) 0.5882(15) 0.121(15) Uani 0.370(19) 1 d G U P A 1
C3K C 0.822(3) 0.5109(15) 0.504(2) 0.142(19) Uani 0.370(19) 1 d G U P A 1
H3KA H 0.788244 0.495373 0.466480 0.214 Uiso 0.370(19) 1 calc R U P A 1
H3KB H 0.866772 0.507468 0.487084 0.214 Uiso 0.370(19) 1 calc R U P A 1
H3KC H 0.810547 0.543977 0.505974 0.214 Uiso 0.370(19) 1 calc R U P A 1
C4K C 0.837(3) 0.5208(12) 0.651(2) 0.119(8) Uani 0.370(19) 1 d G U P A 1
H4KA H 0.850724 0.550443 0.630091 0.178 Uiso 0.370(19) 1 calc R U P A 1
H4KB H 0.874346 0.508669 0.687431 0.178 Uiso 0.370(19) 1 calc R U P A 1
H4KC H 0.797237 0.525533 0.677697 0.178 Uiso 0.370(19) 1 calc R U P A 1
O1R O 0.5554(5) 0.4826(3) 0.6925(6) 0.082(3) Uani 1 1 d . . . . .
C2R C 0.5643(7) 0.5141(5) 0.7379(8) 0.073(3) Uani 1 1 d . . . . .
C3R C 0.6239(11) 0.5435(8) 0.7445(13) 0.135(7) Uani 1 1 d . U . . .
H3RA H 0.650789 0.536283 0.702653 0.203 Uiso 1 1 calc R U . . .
H3RB H 0.651202 0.537828 0.794157 0.203 Uiso 1 1 calc R U . . .
H3RC H 0.610095 0.576105 0.741158 0.203 Uiso 1 1 calc R U . . .
C4R C 0.5152(11) 0.5275(8) 0.7897(13) 0.130(6) Uani 1 1 d . U . . .
H4RA H 0.524712 0.559211 0.808133 0.195 Uiso 1 1 calc R U . . .
H4RB H 0.518563 0.506193 0.833630 0.195 Uiso 1 1 calc R U . . .
H4RC H 0.469460 0.526069 0.761858 0.195 Uiso 1 1 calc R U . . .
O1T O 0.0798(6) 0.4211(5) 0.2038(7) 0.117(4) Uani 1 1 d . . . . .
H1TA H 0.050327 0.396955 0.208056 0.140 Uiso 1 1 d R U . . .
H1TB H 0.070687 0.440401 0.241707 0.140 Uiso 1 1 d R U . . .
O2T O 0.6414(4) 0.4076(3) 0.6475(4) 0.0544(19) Uani 1 1 d . . . . .
H2TA H 0.610293 0.424101 0.644686 0.065 Uiso 1 1 d R U . . .
H2TB H 0.642723 0.391090 0.690875 0.065 Uiso 1 1 d R U . . .
C3V C 0.2144(8) 0.5755(6) 0.1726(11) 0.099(5) Uani 1 1 d . . . . .
H3VA H 0.244994 0.586335 0.217140 0.148 Uiso 1 1 calc R U . . .
H3VB H 0.174441 0.561146 0.190344 0.148 Uiso 1 1 calc R U . . .
H3VC H 0.200277 0.601919 0.139114 0.148 Uiso 1 1 calc R U . . .
C4V C 0.3102(10) 0.5560(8) 0.0965(11) 0.117(6) Uani 1 1 d . . . . .
H4VA H 0.298002 0.564313 0.042247 0.175 Uiso 1 1 calc R U . . .
H4VB H 0.342437 0.530150 0.100202 0.175 Uiso 1 1 calc R U . . .
H4VC H 0.330991 0.582815 0.124621 0.175 Uiso 1 1 calc R U . . .
O1L O 0.7828(9) 0.4627(6) 0.5609(11) 0.083(4) Uani 0.630(19) 1 d . U P A 2
C2L C 0.8044(17) 0.4842(9) 0.6193(16) 0.088(7) Uani 0.630(19) 1 d . U P A 2
C4L C 0.8788(17) 0.4990(11) 0.649(2) 0.119(8) Uani 0.630(19) 1 d . U P A 2
H4LA H 0.899305 0.475694 0.685773 0.178 Uiso 0.630(19) 1 calc R U P A 2
H4LB H 0.878461 0.529147 0.674984 0.178 Uiso 0.630(19) 1 calc R U P A 2
H4LC H 0.905243 0.501236 0.605642 0.178 Uiso 0.630(19) 1 calc R U P A 2
C3L C 0.751(2) 0.5239(17) 0.635(2) 0.19(2) Uani 0.630(19) 1 d . . P A 2
H3LA H 0.734984 0.539524 0.586452 0.280 Uiso 0.630(19) 1 calc R U P A 2
H3LB H 0.773217 0.546547 0.671573 0.280 Uiso 0.630(19) 1 calc R U P A 2
H3LC H 0.712800 0.509813 0.656478 0.280 Uiso 0.630(19) 1 calc R U P A 2
O1U O 1.2764(14) 0.4266(14) 0.530(3) 0.077(8) Uani 0.228(19) 1 d G U P B 1
C2U C 1.3212(11) 0.4558(10) 0.5514(18) 0.084(9) Uani 0.228(19) 1 d G U P B 1
H2U H 1.317913 0.471742 0.598316 0.100 Uiso 0.228(19) 1 calc R U P B 1
N3U N 1.3729(11) 0.4659(7) 0.5134(12) 0.114(16) Uani 0.228(19) 1 d DG U P B 1
C4U C 1.380(2) 0.443(2) 0.441(2) 0.12(2) Uani 0.228(19) 1 d DG U P B 1
H4U1 H 1.388207 0.410168 0.450218 0.181 Uiso 0.228(19) 1 calc R U P B 1
H4U2 H 1.418371 0.457030 0.419082 0.181 Uiso 0.228(19) 1 calc R U P B 1
H4U3 H 1.338616 0.447674 0.405757 0.181 Uiso 0.228(19) 1 calc R U P B 1
C5U C 1.413(5) 0.507(3) 0.527(4) 0.14(2) Uani 0.228(19) 1 d D U P B 1
H5U1 H 1.383970 0.534580 0.522977 0.211 Uiso 0.228(19) 1 calc R U P B 1
H5U2 H 1.444828 0.509403 0.487660 0.211 Uiso 0.228(19) 1 calc R U P B 1
H5U3 H 1.439230 0.505904 0.577964 0.211 Uiso 0.228(19) 1 calc R U P B 1
O1I O 1.3006(8) 0.4154(5) 0.5261(10) 0.092(5) Uani 0.772(19) 1 d . U P B 2
C2I C 1.3488(13) 0.4383(9) 0.5063(15) 0.101(6) Uani 0.772(19) 1 d . U P B 2
H2I H 1.363223 0.431734 0.457686 0.122 Uiso 0.772(19) 1 calc R U P B 2
N3I N 1.3811(11) 0.4713(6) 0.5489(11) 0.131(8) Uani 0.772(19) 1 d G U P B 2
C4I C 1.4459(11) 0.4807(10) 0.5236(19) 0.192(14) Uani 0.772(19) 1 d G U P B 2
H4I1 H 1.476625 0.454724 0.537970 0.289 Uiso 0.772(19) 1 calc R U P B 2
H4I2 H 1.464784 0.509193 0.548176 0.289 Uiso 0.772(19) 1 calc R U P B 2
H4I3 H 1.440351 0.484569 0.467565 0.289 Uiso 0.772(19) 1 calc R U P B 2
C5I C 1.3411(18) 0.4882(8) 0.5975(16) 0.140(10) Uani 0.772(19) 1 d . U P B 2
H5I1 H 1.295966 0.474442 0.586484 0.210 Uiso 0.772(19) 1 calc R U P B 2
H5I2 H 1.337772 0.521997 0.591464 0.210 Uiso 0.772(19) 1 calc R U P B 2
H5I3 H 1.359939 0.480750 0.650455 0.210 Uiso 0.772(19) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe01 O29B 1.953(6) . ?
Fe01 O19A 1.953(5) . ?
Fe01 O32C 1.970(5) . ?
Fe01 O31B 2.022(6) . ?
Fe01 O30C 2.027(5) . ?
Fe01 O17A 2.044(6) . ?
C1V O1V 1.17(2) . ?
C1V N2V 1.23(2) . ?
C1V Na1 2.84(2) . ?
O1V Na1 2.159(18) . ?
O1 Na8 2.538(6) . ?
O1 Na05 2.608(6) . ?
Na1 O1T 2.294(12) . ?
Na1 O18A 2.296(7) . ?
Na1 O2S 2.302(10) . ?
Na1 O1H 2.389(10) 4_465 ?
Na1 O18C 2.994(10) 1_455 ?
Na1 Na06 3.270(6) 4_465 ?
Fe02 O16B 1.942(5) . ?
Fe02 O19C 1.961(6) . ?
Fe02 O29A 1.964(6) . ?
Fe02 O32A 2.004(6) . ?
Fe02 O18B 2.043(6) . ?
Fe02 O17C 2.058(5) . ?
N2V C3V 1.439(18) . ?
N2V C4V 1.48(2) . ?
Na04 O1I 2.297(14) . ?
Na04 O32B 2.315(6) 4_666 ?
Na04 O19B 2.323(7) . ?
Na04 O31C 2.331(6) 1_655 ?
Na04 O1U 2.41(3) . ?
Na04 O1D 2.445(7) . ?
Na04 Na8 3.382(5) . ?
Na04 Na05 3.688(5) 4_566 ?
Na05 O31B 2.341(6) 1_655 ?
Na05 O18C 2.363(7) . ?
Na05 O1F 2.441(6) . ?
Na05 O32B 2.483(7) 1_655 ?
Na05 O1D 2.504(6) 4_565 ?
Na05 C30B 2.761(9) 1_655 ?
Na05 Na06 3.464(5) 4_565 ?
Na05 Na8 3.707(4) 4_565 ?
Na06 O31A 2.334(6) . ?
Na06 O1H 2.348(9) . ?
Na06 O18A 2.414(6) 4_666 ?
Na06 O1E 2.426(10) . ?
Na06 O1F 2.467(7) 4_566 ?
Na06 O18C 2.561(6) 4_566 ?
Na06 Na8 3.632(5) . ?
Na07 O1K 2.21(2) . ?
Na07 O1L 2.321(18) . ?
Na07 O2T 2.324(7) . ?
Na07 O8B 2.329(6) . ?
Na07 O21A 2.355(7) 4_566 ?
Na07 O21C 2.367(6) . ?
Na8 O32A 2.365(6) . ?
Na8 O31C 2.372(6) 1_655 ?
Na8 O1D 2.409(6) . ?
Na8 O1F 2.476(6) 4_566 ?
Na8 O31A 2.490(7) . ?
Na8 C30A 2.786(8) . ?
C1A C2A 1.400(11) . ?
C1A C6A 1.409(12) . ?
C1A C20A 1.489(12) . ?
C2A C3A 1.362(13) . ?
C3A C4A 1.407(12) . ?
C4A C5A 1.386(11) . ?
C4A C7A 1.499(13) . ?
C5A C6A 1.379(12) . ?
C7A O8A 1.233(11) . ?
C7A N9A 1.343(10) . ?
N9A C10A 1.416(11) . ?
C10A C11A 1.392(13) . ?
C10A C15A 1.423(10) . ?
C11A C12A 1.389(14) . ?
C12A C13A 1.366(14) . ?
C13A C14A 1.410(12) . ?
C14A C15A 1.399(11) . ?
C14A C16A 1.484(10) . ?
C15A O19A 1.330(10) . ?
C16A O18A 1.251(10) . ?
C16A O17A 1.282(9) . ?
C20A O21A 1.227(10) . ?
C20A N22A 1.371(10) . ?
N22A C23A 1.397(10) . ?
C23A C24A 1.385(13) . ?
C23A C28A 1.411(11) . ?
C24A C25A 1.390(14) . ?
C25A C26A 1.394(13) . ?
C26A C27A 1.390(13) . ?
C27A C28A 1.429(11) . ?
C27A C30A 1.489(11) . ?
C28A O29A 1.322(10) . ?
C30A O31A 1.244(9) . ?
C30A O32A 1.288(10) . ?
C1B C2B 1.394(10) . ?
C1B C6B 1.407(11) . ?
C1B C7B 1.495(11) . ?
C2B C3B 1.386(12) . ?
C3B C4B 1.400(12) . ?
C4B C5B 1.380(10) . ?
C4B C20B 1.494(11) . ?
C5B C6B 1.398(11) . ?
C7B O8B 1.248(10) . ?
C7B N9B 1.335(9) . ?
N9B C10B 1.412(10) . ?
C10B C11B 1.382(13) . ?
C10B C15B 1.409(11) . ?
C11B C12B 1.410(14) . ?
C12B C13B 1.366(15) . ?
C13B C14B 1.390(14) . ?
C14B C15B 1.403(11) . ?
C14B C17B 1.512(12) . ?
C15B O16B 1.315(10) . ?
C17B O19B 1.241(10) . ?
C17B O18B 1.278(11) . ?
C20B O21B 1.213(10) . ?
C20B N22B 1.354(10) . ?
N22B C23B 1.422(10) . ?
C23B C24B 1.343(13) . ?
C23B C28B 1.446(11) . ?
C24B C25B 1.412(12) . ?
C25B C26B 1.380(12) . ?
C26B C27B 1.405(13) . ?
C27B C28B 1.408(10) . ?
C27B C30B 1.482(11) . ?
C28B O29B 1.323(10) . ?
C30B O32B 1.252(9) . ?
C30B O31B 1.274(10) . ?
C1C C6C 1.396(11) . ?
C1C C2C 1.401(11) . ?
C1C C7C 1.503(11) . ?
C2C C3C 1.361(11) . ?
C3C C4C 1.398(11) . ?
C4C C5C 1.383(10) . ?
C4C C20C 1.509(10) . ?
C5C C6C 1.378(10) . ?
C7C O8C 1.229(10) . ?
C7C N9C 1.344(10) . ?
N9C C10C 1.405(10) . ?
C10C C11C 1.365(12) . ?
C10C C15C 1.437(11) . ?
C11C C12C 1.403(13) . ?
C12C C13C 1.360(13) . ?
C13C C14C 1.387(12) . ?
C14C C15C 1.391(11) . ?
C14C C16C 1.506(11) . ?
C15C O19C 1.332(9) . ?
C16C O18C 1.215(9) . ?
C16C O17C 1.289(9) . ?
C20C O21C 1.235(9) . ?
C20C N22C 1.350(10) . ?
N22C C23C 1.411(9) . ?
C23C C24C 1.379(10) . ?
C23C C28C 1.421(10) . ?
C24C C25C 1.403(11) . ?
C25C C26C 1.390(11) . ?
C26C C27C 1.406(10) . ?
C27C C28C 1.405(10) . ?
C27C C29C 1.488(10) . ?
C28C O32C 1.321(8) . ?
C29C O31C 1.248(9) . ?
C29C O30C 1.290(9) . ?
O1D C2D 1.236(10) . ?
C2D N3D 1.328(10) . ?
N3D C4D 1.458(13) . ?
N3D C5D 1.472(12) . ?
O1E C2E 1.248(17) . ?
C2E C4E 1.44(2) . ?
C2E C3E 1.56(2) . ?
O1F C2F 1.260(10) . ?
C2F N3F 1.322(10) . ?
N3F C5F 1.439(12) . ?
N3F C4F 1.454(12) . ?
O1H C2H 1.2537 . ?
C2H N3H 1.2263 . ?
N3H C5H 1.57(3) . ?
N3H C4H 1.6767 . ?
O1K C2K 1.1911 . ?
C2K C4K 1.4612 . ?
C2K C3K 1.6281 . ?
O1R C2R 1.203(15) . ?
C2R C3R 1.45(2) . ?
C2R C4R 1.46(2) . ?
O1L C2L 1.23(3) . ?
C2L C4L 1.57(4) . ?
C2L C3L 1.61(5) . ?
O1U C2U 1.2521 . ?
C2U N3U 1.3246 . ?
N3U C4U 1.4396 . ?
N3U C5U 1.44(2) . ?
O1I C2I 1.25(3) . ?
C2I N3I 1.32(3) . ?
N3I C5I 1.33(3) . ?
N3I C4I 1.4406 . ?

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
O29B Fe01 O19A 92.3(2) . . ?
O29B Fe01 O32C 91.9(2) . . ?
O19A Fe01 O32C 91.2(2) . . ?
O29B Fe01 O31B 85.1(2) . . ?
O19A Fe01 O31B 98.0(2) . . ?
O32C Fe01 O31B 170.5(2) . . ?
O29B Fe01 O30C 99.5(2) . . ?
O19A Fe01 O30C 167.9(3) . . ?
O32C Fe01 O30C 85.6(2) . . ?
O31B Fe01 O30C 86.0(2) . . ?
O29B Fe01 O17A 167.9(2) . . ?
O19A Fe01 O17A 86.3(2) . . ?
O32C Fe01 O17A 100.1(2) . . ?
O31B Fe01 O17A 83.2(2) . . ?
O30C Fe01 O17A 82.8(2) . . ?
O1V C1V N2V 121(2) . . ?
O1V C1V Na1 44.2(12) . . ?
N2V C1V Na1 165.3(18) . . ?
C1V O1V Na1 113.6(16) . . ?
Na8 O1 Na05 175.7(3) . . ?
O1V Na1 O1T 86.4(6) . . ?
O1V Na1 O18A 102.7(6) . . ?
O1T Na1 O18A 170.9(5) . . ?
O1V Na1 O2S 103.4(6) . . ?
O1T Na1 O2S 86.2(4) . . ?
O18A Na1 O2S 90.6(3) . . ?
O1V Na1 O1H 92.4(6) . 4_465 ?
O1T Na1 O1H 97.1(4) . 4_465 ?
O18A Na1 O1H 83.7(3) . 4_465 ?
O2S Na1 O1H 164.0(4) . 4_465 ?
O1V Na1 C1V 22.2(6) . . ?
O1T Na1 C1V 108.3(6) . . ?
O18A Na1 C1V 80.8(5) . . ?
O2S Na1 C1V 107.6(6) . . ?
O1H Na1 C1V 86.3(6) 4_465 . ?
O1V Na1 O18C 165.8(5) . 1_455 ?
O1T Na1 O18C 93.2(4) . 1_455 ?
O18A Na1 O18C 78.3(2) . 1_455 ?
O2S Na1 O18C 90.7(3) . 1_455 ?
O1H Na1 O18C 73.5(3) 4_465 1_455 ?
C1V Na1 O18C 152.3(6) . 1_455 ?
O1V Na1 Na06 122.7(5) . 4_465 ?
O1T Na1 Na06 128.0(4) . 4_465 ?
O18A Na1 Na06 47.53(18) . 4_465 ?
O2S Na1 Na06 120.8(3) . 4_465 ?
O1H Na1 Na06 45.8(2) 4_465 4_465 ?
C1V Na1 Na06 104.3(6) . 4_465 ?
O18C Na1 Na06 48.02(15) 1_455 4_465 ?
O16B Fe02 O19C 90.4(2) . . ?
O16B Fe02 O29A 89.9(2) . . ?
O19C Fe02 O29A 92.0(2) . . ?
O16B Fe02 O32A 97.0(2) . . ?
O19C Fe02 O32A 172.2(2) . . ?
O29A Fe02 O32A 85.6(2) . . ?
O16B Fe02 O18B 85.7(2) . . ?
O19C Fe02 O18B 98.5(3) . . ?
O29A Fe02 O18B 168.6(2) . . ?
O32A Fe02 O18B 84.6(2) . . ?
O16B Fe02 O17C 169.1(3) . . ?
O19C Fe02 O17C 86.1(2) . . ?
O29A Fe02 O17C 100.5(2) . . ?
O32A Fe02 O17C 87.1(2) . . ?
O18B Fe02 O17C 84.7(2) . . ?
C1V N2V C3V 123.2(17) . . ?
C1V N2V C4V 117.3(17) . . ?
C3V N2V C4V 119.4(14) . . ?
O1I Na04 O19B 91.6(4) . . ?
O32B Na04 O19B 158.0(3) 4_666 . ?
O32B Na04 O31C 99.5(2) 4_666 1_655 ?
O19B Na04 O31C 98.9(2) . 1_655 ?
O32B Na04 O1U 100.4(11) 4_666 . ?
O19B Na04 O1U 81.3(11) . . ?
O31C Na04 O1U 118.4(9) 1_655 . ?
O1I Na04 O1D 163.9(6) . . ?
O32B Na04 O1D 82.4(2) 4_666 . ?
O19B Na04 O1D 85.9(2) . . ?
O31C Na04 O1D 88.8(2) 1_655 . ?
O1U Na04 O1D 151.4(8) . . ?
O1I Na04 Na8 150.4(6) . . ?
O32B Na04 Na8 99.0(2) 4_666 . ?
O19B Na04 Na8 85.7(2) . . ?
O31C Na04 Na8 44.50(15) 1_655 . ?
O1U Na04 Na8 156.4(11) . . ?
O1D Na04 Na8 45.38(15) . . ?
O32B Na04 Na05 41.46(18) 4_666 4_566 ?
O19B Na04 Na05 128.0(2) . 4_566 ?
O31C Na04 Na05 87.05(19) 1_655 4_566 ?
O1U Na04 Na05 139.6(11) . 4_566 ?
O1D Na04 Na05 42.42(15) . 4_566 ?
Na8 Na04 Na05 63.07(9) . 4_566 ?
O31B Na05 O18C 143.7(3) 1_655 . ?
O31B Na05 O1F 89.4(2) 1_655 . ?
O18C Na05 O1F 92.4(2) . . ?
O31B Na05 O32B 54.1(2) 1_655 1_655 ?
O18C Na05 O32B 159.7(3) . 1_655 ?
O1F Na05 O32B 98.3(2) . 1_655 ?
O31B Na05 O1D 129.4(2) 1_655 4_565 ?
O18C Na05 O1D 86.7(2) . 4_565 ?
O1F Na05 O1D 81.5(2) . 4_565 ?
O32B Na05 O1D 78.0(2) 1_655 4_565 ?
O31B Na05 O1 76.30(19) 1_655 . ?
O18C Na05 O1 89.3(2) . . ?
O1F Na05 O1 157.7(2) . . ?
O32B Na05 O1 87.3(2) 1_655 . ?
O1D Na05 O1 120.9(2) 4_565 . ?
O31B Na05 C30B 27.4(2) 1_655 1_655 ?
O18C Na05 C30B 166.5(2) . 1_655 ?
O1F Na05 C30B 96.9(2) . 1_655 ?
O32B Na05 C30B 27.0(2) 1_655 1_655 ?
O1D Na05 C30B 104.4(3) 4_565 1_655 ?
O1 Na05 C30B 78.4(2) . 1_655 ?
O31B Na05 Na06 119.56(19) 1_655 4_565 ?
O18C Na05 Na06 47.68(15) . 4_565 ?
O1F Na05 Na06 45.42(16) . 4_565 ?
O32B Na05 Na06 143.07(18) 1_655 4_565 ?
O1D Na05 Na06 87.82(17) 4_565 4_565 ?
O1 Na05 Na06 128.69(19) . 4_565 ?
C30B Na05 Na06 138.8(2) 1_655 4_565 ?
O31B Na05 Na04 88.32(18) 1_655 4_565 ?
O18C Na05 Na04 127.90(19) . 4_565 ?
O1F Na05 Na04 82.52(17) . 4_565 ?
O32B Na05 Na04 38.13(14) 1_655 4_565 ?
O1D Na05 Na04 41.22(16) 4_565 4_565 ?
O1 Na05 Na04 113.63(19) . 4_565 ?
C30B Na05 Na04 63.44(18) 1_655 4_565 ?
Na06 Na05 Na04 115.17(11) 4_565 4_565 ?
O31B Na05 Na8 115.16(16) 1_655 4_565 ?
O18C Na05 Na8 88.82(16) . 4_565 ?
O1F Na05 Na8 41.42(15) . 4_565 ?
O32B Na05 Na8 87.95(16) 1_655 4_565 ?
O1D Na05 Na8 40.05(14) 4_565 4_565 ?
O1 Na05 Na8 160.92(19) . 4_565 ?
C30B Na05 Na8 104.65(18) 1_655 4_565 ?
Na06 Na05 Na8 60.74(9) 4_565 4_565 ?
Na04 Na05 Na8 54.43(8) 4_565 4_565 ?
O31A Na06 O1H 109.0(3) . . ?
O31A Na06 O18A 168.9(3) . 4_666 ?
O1H Na06 O18A 82.1(3) . 4_666 ?
O31A Na06 O1E 90.0(3) . . ?
O1H Na06 O1E 85.2(3) . . ?
O18A Na06 O1E 90.9(3) 4_666 . ?
O31A Na06 O1F 85.3(2) . 4_566 ?
O1H Na06 O1F 163.4(3) . 4_566 ?
O18A Na06 O1F 83.8(2) 4_666 4_566 ?
O1E Na06 O1F 103.8(3) . 4_566 ?
O31A Na06 O18C 95.6(2) . 4_566 ?
O1H Na06 O18C 83.0(3) . 4_566 ?
O18A Na06 O18C 85.6(2) 4_666 4_566 ?
O1E Na06 O18C 168.1(3) . 4_566 ?
O1F Na06 O18C 87.2(2) 4_566 4_566 ?
O31A Na06 Na1 144.4(2) . 4_666 ?
O1H Na06 Na1 46.9(2) . 4_666 ?
O18A Na06 Na1 44.56(18) 4_666 4_666 ?
O1E Na06 Na1 109.7(3) . 4_666 ?
O1F Na06 Na1 116.51(19) 4_566 4_666 ?
O18C Na06 Na1 60.3(2) 4_566 4_666 ?
O31A Na06 Na05 96.6(2) . 4_566 ?
O1H Na06 Na05 122.6(2) . 4_566 ?
O18A Na06 Na05 76.84(17) 4_666 4_566 ?
O1E Na06 Na05 146.7(3) . 4_566 ?
O1F Na06 Na05 44.80(15) 4_566 4_566 ?
O18C Na06 Na05 43.01(15) 4_566 4_566 ?
Na1 Na06 Na05 83.16(14) 4_666 4_566 ?
O31A Na06 Na8 42.81(17) . . ?
O1H Na06 Na8 149.2(3) . . ?
O18A Na06 Na8 126.48(19) 4_666 . ?
O1E Na06 Na8 103.6(3) . . ?
O1F Na06 Na8 42.80(15) 4_566 . ?
O18C Na06 Na8 87.59(19) 4_566 . ?
Na1 Na06 Na8 145.12(17) 4_666 . ?
Na05 Na06 Na8 62.94(10) 4_566 . ?
O1K Na07 O2T 105.9(7) . . ?
O1L Na07 O2T 106.2(5) . . ?
O1K Na07 O8B 92.2(7) . . ?
O1L Na07 O8B 96.0(5) . . ?
O2T Na07 O8B 155.6(3) . . ?
O1K Na07 O21A 90.2(7) . 4_566 ?
O2T Na07 O21A 84.0(2) . 4_566 ?
O8B Na07 O21A 79.6(2) . 4_566 ?
O1K Na07 O21C 115.1(7) . . ?
O1L Na07 O21C 98.4(5) . . ?
O2T Na07 O21C 99.2(3) . . ?
O8B Na07 O21C 87.2(2) . . ?
O21A Na07 O21C 151.9(3) 4_566 . ?
O32A Na8 O31C 141.1(3) . 1_655 ?
O32A Na8 O1D 88.1(2) . . ?
O31C Na8 O1D 88.7(2) 1_655 . ?
O32A Na8 O1F 133.3(2) . 4_566 ?
O31C Na8 O1F 84.5(2) 1_655 4_566 ?
O1D Na8 O1F 82.7(2) . 4_566 ?
O32A Na8 O31A 53.7(2) . . ?
O31C Na8 O31A 164.8(2) 1_655 . ?
O1D Na8 O31A 96.1(2) . . ?
O1F Na8 O31A 81.9(2) 4_566 . ?
O32A Na8 O1 76.93(19) . . ?
O31C Na8 O1 88.2(2) 1_655 . ?
O1D Na8 O1 151.7(2) . . ?
O1F Na8 O1 124.9(2) 4_566 . ?
O31A Na8 O1 94.1(2) . . ?
O32A Na8 C30A 27.4(2) . . ?
O31C Na8 C30A 167.2(3) 1_655 . ?
O1D Na8 C30A 95.1(2) . . ?
O1F Na8 C30A 108.1(2) 4_566 . ?
O31A Na8 C30A 26.5(2) . . ?
O1 Na8 C30A 82.6(2) . . ?
O32A Na8 Na04 116.49(19) . . ?
O31C Na8 Na04 43.52(15) 1_655 . ?
O1D Na8 Na04 46.28(17) . . ?
O1F Na8 Na04 88.80(17) 4_566 . ?
O31A Na8 Na04 142.23(17) . . ?
O1 Na8 Na04 120.60(19) . . ?
C30A Na8 Na04 136.4(2) . . ?
O32A Na8 Na06 91.22(18) . . ?
O31C Na8 Na06 127.15(19) 1_655 . ?
O1D Na8 Na06 85.45(18) . . ?
O1F Na8 Na06 42.62(16) 4_566 . ?
O31A Na8 Na06 39.57(14) . . ?
O1 Na8 Na06 118.28(19) . . ?
C30A Na8 Na06 65.46(19) . . ?
Na04 Na8 Na06 118.80(11) . . ?
O32A Na8 Na05 115.74(16) . 4_566 ?
O31C Na8 Na05 86.02(15) 1_655 4_566 ?
O1D Na8 Na05 41.97(15) . 4_566 ?
O1F Na8 Na05 40.71(14) 4_566 4_566 ?
O31A Na8 Na05 88.00(15) . 4_566 ?
O1 Na8 Na05 165.03(18) . 4_566 ?
C30A Na8 Na05 105.00(17) . 4_566 ?
Na04 Na8 Na05 62.50(9) . 4_566 ?
Na06 Na8 Na05 56.31(9) . 4_566 ?
C2A C1A C6A 118.3(8) . . ?
C2A C1A C20A 117.6(8) . . ?
C6A C1A C20A 124.1(7) . . ?
C3A C2A C1A 120.9(8) . . ?
C2A C3A C4A 120.5(8) . . ?
C5A C4A C3A 119.3(8) . . ?
C5A C4A C7A 117.7(8) . . ?
C3A C4A C7A 123.0(8) . . ?
C6A C5A C4A 120.1(8) . . ?
C5A C6A C1A 120.7(7) . . ?
O8A C7A N9A 123.8(9) . . ?
O8A C7A C4A 121.3(8) . . ?
N9A C7A C4A 114.8(7) . . ?
C7A N9A C10A 129.9(7) . . ?
C11A C10A N9A 125.7(7) . . ?
C11A C10A C15A 120.4(8) . . ?
N9A C10A C15A 113.8(7) . . ?
C12A C11A C10A 119.8(8) . . ?
C13A C12A C11A 119.7(9) . . ?
C12A C13A C14A 122.7(9) . . ?
C15A C14A C13A 117.8(7) . . ?
C15A C14A C16A 122.6(7) . . ?
C13A C14A C16A 119.6(7) . . ?
O19A C15A C14A 125.7(7) . . ?
O19A C15A C10A 114.8(7) . . ?
C14A C15A C10A 119.5(8) . . ?
O18A C16A O17A 122.6(7) . . ?
O18A C16A C14A 119.4(7) . . ?
O17A C16A C14A 118.0(7) . . ?
C16A O17A Fe01 133.5(5) . . ?
C16A O18A Na1 129.8(5) . . ?
C16A O18A Na06 126.5(5) . 4_465 ?
Na1 O18A Na06 87.9(3) . 4_465 ?
C15A O19A Fe01 128.0(5) . . ?
O21A C20A N22A 123.1(8) . . ?
O21A C20A C1A 121.0(7) . . ?
N22A C20A C1A 115.9(7) . . ?
C20A O21A Na07 124.2(5) . 4_565 ?
C20A N22A C23A 127.8(8) . . ?
C24A C23A N22A 125.7(8) . . ?
C24A C23A C28A 121.1(8) . . ?
N22A C23A C28A 113.1(8) . . ?
C23A C24A C25A 120.1(9) . . ?
C24A C25A C26A 120.2(10) . . ?
C27A C26A C25A 120.7(8) . . ?
C26A C27A C28A 119.8(8) . . ?
C26A C27A C30A 118.3(7) . . ?
C28A C27A C30A 121.9(8) . . ?
O29A C28A C23A 116.9(7) . . ?
O29A C28A C27A 125.0(7) . . ?
C23A C28A C27A 118.1(8) . . ?
C28A O29A Fe02 131.9(5) . . ?
O31A C30A O32A 120.3(7) . . ?
O31A C30A C27A 120.6(8) . . ?
O32A C30A C27A 119.2(7) . . ?
O31A C30A Na8 63.4(4) . . ?
O32A C30A Na8 57.8(4) . . ?
C27A C30A Na8 171.1(5) . . ?
C30A O31A Na06 162.8(5) . . ?
C30A O31A Na8 90.1(5) . . ?
Na06 O31A Na8 97.6(2) . . ?
C30A O32A Fe02 136.3(5) . . ?
C30A O32A Na8 94.8(4) . . ?
Fe02 O32A Na8 128.6(3) . . ?
C2B C1B C6B 119.2(7) . . ?
C2B C1B C7B 117.5(7) . . ?
C6B C1B C7B 123.2(6) . . ?
C3B C2B C1B 120.9(8) . . ?
C2B C3B C4B 119.7(7) . . ?
C5B C4B C3B 119.7(7) . . ?
C5B C4B C20B 117.9(7) . . ?
C3B C4B C20B 122.4(7) . . ?
C4B C5B C6B 120.9(8) . . ?
C5B C6B C1B 119.3(7) . . ?
O8B C7B N9B 122.8(8) . . ?
O8B C7B C1B 120.5(7) . . ?
N9B C7B C1B 116.6(7) . . ?
C7B O8B Na07 158.0(5) . . ?
C7B N9B C10B 129.4(7) . . ?
C11B C10B C15B 122.6(8) . . ?
C11B C10B N9B 126.0(8) . . ?
C15B C10B N9B 111.4(7) . . ?
C10B C11B C12B 116.7(9) . . ?
C13B C12B C11B 122.2(10) . . ?
C12B C13B C14B 120.2(9) . . ?
C13B C14B C15B 119.7(8) . . ?
C13B C14B C17B 118.2(8) . . ?
C15B C14B C17B 122.1(8) . . ?
O16B C15B C14B 124.1(7) . . ?
O16B C15B C10B 117.4(7) . . ?
C14B C15B C10B 118.3(8) . . ?
C15B O16B Fe02 129.3(5) . . ?
O19B C17B O18B 122.3(8) . . ?
O19B C17B C14B 119.3(8) . . ?
O18B C17B C14B 118.4(7) . . ?
C17B O18B Fe02 133.2(5) . . ?
C17B O19B Na04 125.1(6) . . ?
O21B C20B N22B 123.1(8) . . ?
O21B C20B C4B 122.9(7) . . ?
N22B C20B C4B 114.0(7) . . ?
C20B N22B C23B 127.9(8) . . ?
C24B C23B N22B 124.7(7) . . ?
C24B C23B C28B 122.5(7) . . ?
N22B C23B C28B 112.8(7) . . ?
C23B C24B C25B 119.6(8) . . ?
C26B C25B C24B 119.9(9) . . ?
C25B C26B C27B 121.1(7) . . ?
C26B C27B C28B 119.7(7) . . ?
C26B C27B C30B 118.7(7) . . ?
C28B C27B C30B 121.6(8) . . ?
O29B C28B C27B 126.1(7) . . ?
O29B C28B C23B 117.0(6) . . ?
C27B C28B C23B 117.0(7) . . ?
C28B O29B Fe01 131.5(4) . . ?
O32B C30B O31B 121.0(7) . . ?
O32B C30B C27B 119.6(8) . . ?
O31B C30B C27B 119.4(7) . . ?
O32B C30B Na05 64.1(4) . 1_455 ?
O31B C30B Na05 57.6(4) . 1_455 ?
C27B C30B Na05 172.6(5) . 1_455 ?
C30B O31B Fe01 136.0(5) . . ?
C30B O31B Na05 95.0(4) . 1_455 ?
Fe01 O31B Na05 127.9(3) . 1_455 ?
C30B O32B Na04 153.6(5) . 4_465 ?
C30B O32B Na05 89.0(5) . 1_455 ?
Na04 O32B Na05 100.4(2) 4_465 1_455 ?
C6C C1C C2C 118.7(7) . . ?
C6C C1C C7C 123.5(7) . . ?
C2C C1C C7C 117.7(7) . . ?
C3C C2C C1C 120.8(7) . . ?
C2C C3C C4C 120.5(7) . . ?
C5C C4C C3C 118.8(7) . . ?
C5C C4C C20C 117.1(7) . . ?
C3C C4C C20C 124.0(7) . . ?
C6C C5C C4C 121.1(7) . . ?
C5C C6C C1C 119.8(7) . . ?
O8C C7C N9C 123.6(7) . . ?
O8C C7C C1C 121.0(7) . . ?
N9C C7C C1C 115.3(7) . . ?
C7C N9C C10C 128.3(7) . . ?
C11C C10C N9C 125.2(8) . . ?
C11C C10C C15C 120.3(8) . . ?
N9C C10C C15C 114.5(7) . . ?
C10C C11C C12C 120.3(9) . . ?
C13C C12C C11C 119.2(9) . . ?
C12C C13C C14C 122.5(9) . . ?
C13C C14C C15C 119.2(8) . . ?
C13C C14C C16C 118.5(7) . . ?
C15C C14C C16C 122.3(7) . . ?
O19C C15C C14C 125.6(7) . . ?
O19C C15C C10C 116.0(7) . . ?
C14C C15C C10C 118.5(7) . . ?
O18C C16C O17C 121.9(7) . . ?
O18C C16C C14C 121.0(7) . . ?
O17C C16C C14C 117.1(6) . . ?
C16C O17C Fe02 132.8(5) . . ?
C16C O18C Na05 124.9(6) . . ?
C16C O18C Na06 145.7(6) . 4_565 ?
Na05 O18C Na06 89.3(2) . 4_565 ?
C16C O18C Na1 93.9(6) . 1_655 ?
Na05 O18C Na1 112.6(2) . 1_655 ?
Na06 O18C Na1 71.65(19) 4_565 1_655 ?
C15C O19C Fe02 126.1(5) . . ?
O21C C20C N22C 123.5(7) . . ?
O21C C20C C4C 120.3(7) . . ?
N22C C20C C4C 116.2(6) . . ?
C20C O21C Na07 157.4(6) . . ?
C20C N22C C23C 129.3(6) . . ?
C24C C23C N22C 123.7(7) . . ?
C24C C23C C28C 122.6(7) . . ?
N22C C23C C28C 113.7(6) . . ?
C23C C24C C25C 118.6(7) . . ?
C26C C25C C24C 120.4(7) . . ?
C25C C26C C27C 120.5(7) . . ?
C28C C27C C26C 120.1(7) . . ?
C28C C27C C29C 121.8(6) . . ?
C26C C27C C29C 118.1(6) . . ?
O32C C28C C27C 125.4(7) . . ?
O32C C28C C23C 117.1(7) . . ?
C27C C28C C23C 117.5(6) . . ?
O31C C29C O30C 121.9(7) . . ?
O31C C29C C27C 119.3(6) . . ?
O30C C29C C27C 118.7(6) . . ?
C29C O30C Fe01 133.8(5) . . ?
C29C O31C Na04 140.9(6) . 1_455 ?
C29C O31C Na8 126.5(5) . 1_455 ?
Na04 O31C Na8 92.0(2) 1_455 1_455 ?
C28C O32C Fe01 127.7(5) . . ?
C2D O1D Na8 117.1(5) . . ?
C2D O1D Na04 139.5(6) . . ?
Na8 O1D Na04 88.3(2) . . ?
C2D O1D Na05 109.4(5) . 4_566 ?
Na8 O1D Na05 98.0(2) . 4_566 ?
Na04 O1D Na05 96.4(2) . 4_566 ?
O1D C2D N3D 125.6(8) . . ?
C2D N3D C4D 121.4(8) . . ?
C2D N3D C5D 122.4(8) . . ?
C4D N3D C5D 116.2(8) . . ?
C2E O1E Na06 155.5(12) . . ?
O1E C2E C4E 126.2(18) . . ?
O1E C2E C3E 115.6(15) . . ?
C4E C2E C3E 117.4(16) . . ?
C2F O1F Na05 113.0(5) . . ?
C2F O1F Na06 140.5(6) . 4_565 ?
Na05 O1F Na06 89.8(2) . 4_565 ?
C2F O1F Na8 112.5(5) . 4_565 ?
Na05 O1F Na8 97.9(2) . 4_565 ?
Na06 O1F Na8 94.6(2) 4_565 4_565 ?
O1F C2F N3F 124.3(8) . . ?
C2F N3F C5F 121.6(8) . . ?
C2F N3F C4F 120.6(8) . . ?
C5F N3F C4F 117.7(8) . . ?
C2H O1H Na06 134.6(9) . . ?
C2H O1H Na1 135.9(9) . 4_666 ?
Na06 O1H Na1 87.3(3) . 4_666 ?
N3H C2H O1H 134.5 . . ?
C2H N3H C5H 130.3(18) . . ?
C2H N3H C4H 104.8 . . ?
C5H N3H C4H 106.1(19) . . ?
C2K O1K Na07 155(2) . . ?
O1K C2K C4K 129.4 . . ?
O1K C2K C3K 116.7 . . ?
C4K C2K C3K 112.9 . . ?
O1R C2R C3R 123.0(16) . . ?
O1R C2R C4R 123.4(15) . . ?
C3R C2R C4R 113.5(15) . . ?
C2L O1L Na07 122.3(19) . . ?
O1L C2L C4L 129(3) . . ?
O1L C2L C3L 109(3) . . ?
C4L C2L C3L 112(3) . . ?
C2U O1U Na04 151(2) . . ?
O1U C2U N3U 124.3 . . ?
C2U N3U C4U 120.5 . . ?
C2U N3U C5U 124(2) . . ?
C4U N3U C5U 113.4(18) . . ?
C2I O1I Na04 143(2) . . ?
O1I C2I N3I 124(3) . . ?
C2I N3I C5I 110(2) . . ?
C2I N3I C4I 110.7(15) . . ?
C5I N3I C4I 139(2) . . ?

_refine_diff_density_max         1.288
_refine_diff_density_min         -2.197
_refine_diff_density_rms         0.138




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuH2r
_database_code_depnum_ccdc_archive 'CCDC 2048191'
loop_
_audit_author_name
_audit_author_address
'Hatem Titi'
;McGill University
Canada
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
"(guanidinium)4Cu2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )2.H2O.iPrOH"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H65 Cu2 N16 O19'
_chemical_formula_weight         1369.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.6408(15)
_cell_length_b                   12.2924(7)
_cell_length_c                   22.7172(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.066(2)
_cell_angle_gamma                90
_cell_volume                     6987.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6380
_cell_measurement_theta_min      4.428
_cell_measurement_theta_max      73.078

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             2844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    1.396
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55069
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.428
_diffrn_reflns_theta_max         73.078
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6868
_reflns_number_gt                6379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury 4.0 (Wood 2020)'
_computing_publication_material  'enCIFer 2020.2.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+10.9870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6868
_refine_ls_number_parameters     416
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.34500(2) 0.33708(2) -0.05171(2) 0.03429(10) Uani 1 1 d . . . . .
C1 C 0.28133(8) 0.11601(16) -0.03480(9) 0.0350(4) Uani 1 1 d . . . . .
C2 C 0.28641(9) 0.13398(17) -0.09735(9) 0.0373(4) Uani 1 1 d . . . . .
O3 O 0.27005(8) 0.06284(13) -0.13856(7) 0.0529(4) Uani 1 1 d . . . . .
O4 O 0.30751(6) 0.22214(12) -0.10894(6) 0.0412(3) Uani 1 1 d . . . . .
C5 C 0.31030(8) 0.17906(16) 0.01781(9) 0.0340(4) Uani 1 1 d . . . . .
O6 O 0.34348(7) 0.25851(12) 0.01841(6) 0.0421(4) Uani 1 1 d . . . . .
C7 C 0.30519(9) 0.15228(17) 0.07631(9) 0.0362(4) Uani 1 1 d . . . . .
C8 C 0.27300(10) 0.0693(2) 0.08229(10) 0.0449(5) Uani 1 1 d . . . . .
H8 H 0.270280 0.053005 0.121966 0.054 Uiso 1 1 calc R U . . .
C9 C 0.24433(10) 0.0090(2) 0.02965(11) 0.0503(6) Uani 1 1 d . . . . .
H9 H 0.221499 -0.048034 0.033216 0.060 Uiso 1 1 calc R U . . .
C10 C 0.24897(10) 0.03192(19) -0.02765(11) 0.0450(5) Uani 1 1 d . . . . .
H10 H 0.229633 -0.010709 -0.063051 0.054 Uiso 1 1 calc R U . . .
N11 N 0.33481(8) 0.22147(16) 0.12573(8) 0.0411(4) Uani 1 1 d . . . . .
H11 H 0.3459(11) 0.276(2) 0.1133(12) 0.049 Uiso 1 1 d . U . . .
C12 C 0.36215(9) 0.19366(18) 0.18521(9) 0.0401(5) Uani 1 1 d . . . . .
O13 O 0.36016(8) 0.10184(14) 0.20581(8) 0.0600(5) Uani 1 1 d . . . . .
C14 C 0.39492(9) 0.28173(18) 0.22569(9) 0.0398(5) Uani 1 1 d . . . . .
C15 C 0.43977(11) 0.2534(2) 0.27638(10) 0.0501(6) Uani 1 1 d . . . . .
H15 H 0.449779 0.179027 0.283330 0.060 Uiso 1 1 calc R U . . .
C16 C 0.46995(10) 0.3312(2) 0.31669(10) 0.0497(6) Uani 1 1 d . . . . .
H16 H 0.500784 0.310177 0.350679 0.060 Uiso 1 1 calc R U . . .
C17 C 0.45572(9) 0.43967(18) 0.30809(9) 0.0402(5) Uani 1 1 d . . . . .
C18 C 0.41183(11) 0.4685(2) 0.25643(12) 0.0598(7) Uani 1 1 d . . . . .
H18 H 0.402354 0.543054 0.248941 0.072 Uiso 1 1 calc R U . . .
C19 C 0.38182(11) 0.3906(2) 0.21584(12) 0.0583(7) Uani 1 1 d . . . . .
H19 H 0.351880 0.411937 0.180815 0.070 Uiso 1 1 calc R U . . .
C20 C 0.48248(9) 0.52817(19) 0.35331(10) 0.0417(5) Uani 1 1 d . . . . .
O21 O 0.47346(8) 0.62495(14) 0.33852(8) 0.0594(5) Uani 1 1 d . . . . .
N22 N 0.51504(8) 0.49753(15) 0.40998(8) 0.0439(4) Uani 1 1 d . . . . .
H22 H 0.522561 0.427677 0.414785 0.053 Uiso 1 1 calc R U . . .
C23 C 0.53897(9) 0.56404(17) 0.46339(9) 0.0380(5) Uani 1 1 d . . . . .
C24 C 0.58381(8) 0.51628(16) 0.50984(9) 0.0332(4) Uani 1 1 d . . . . .
C25 C 0.60806(8) 0.57524(17) 0.56563(9) 0.0346(4) Uani 1 1 d . . . . .
C26 C 0.58731(10) 0.67700(18) 0.57294(11) 0.0442(5) Uani 1 1 d . . . . .
H26 H 0.604118 0.717150 0.610262 0.053 Uiso 1 1 calc R U . . .
C27 C 0.54348(11) 0.7203(2) 0.52783(12) 0.0523(6) Uani 1 1 d . . . . .
H27 H 0.529956 0.789120 0.534259 0.063 Uiso 1 1 calc R U . . .
C28 C 0.51887(10) 0.6632(2) 0.47259(11) 0.0491(6) Uani 1 1 d . . . . .
H28 H 0.488269 0.692541 0.441301 0.059 Uiso 1 1 calc R U . . .
O29 O 0.59944(6) 0.42086(12) 0.49668(6) 0.0434(4) Uani 1 1 d . . . . .
C30 C 0.65351(9) 0.53246(17) 0.61898(9) 0.0372(4) Uani 1 1 d . . . . .
O31 O 0.66486(6) 0.42971(12) 0.62246(6) 0.0406(3) Uani 1 1 d . . . . .
O32 O 0.67953(8) 0.59509(14) 0.66093(8) 0.0595(5) Uani 1 1 d . . . . .
C1A C 0.61507(11) 0.8748(2) 0.20829(12) 0.0534(6) Uani 1 1 d . . . . .
N2A N 0.61037(11) 0.7821(2) 0.17752(13) 0.0737(7) Uani 1 1 d . . . . .
H2A1 H 0.630614 0.769258 0.154757 0.088 Uiso 1 1 calc R U . . .
H2A2 H 0.587004 0.733120 0.179775 0.088 Uiso 1 1 calc R U . . .
N3A N 0.65003(11) 0.9473(2) 0.20462(13) 0.0736(8) Uani 1 1 d . . . . .
H3A1 H 0.653135 1.009535 0.224695 0.088 Uiso 1 1 calc R U . . .
H3A2 H 0.670383 0.933656 0.182088 0.088 Uiso 1 1 calc R U . . .
N4A N 0.58488(11) 0.8967(2) 0.24231(13) 0.0733(7) Uani 1 1 d . . . . .
H4A1 H 0.588360 0.959209 0.262171 0.088 Uiso 1 1 calc R U . . .
H4A2 H 0.561291 0.848713 0.245138 0.088 Uiso 1 1 calc R U . . .
C1B C 0.74044(9) 0.82839(18) 0.72089(10) 0.0419(5) Uani 1 1 d . . . . .
N2B N 0.71143(10) 0.82586(18) 0.66036(9) 0.0584(6) Uani 1 1 d . . . . .
H2B1 H 0.710227 0.883208 0.636723 0.070 Uiso 1 1 calc R U . . .
H2B2 H 0.693389 0.766842 0.643838 0.070 Uiso 1 1 calc R U . . .
N3B N 0.76730(9) 0.91629(16) 0.74548(9) 0.0567(6) Uani 1 1 d . . . . .
H3B1 H 0.785988 0.918484 0.785788 0.068 Uiso 1 1 calc R U . . .
H3B2 H 0.766646 0.973130 0.721673 0.068 Uiso 1 1 calc R U . . .
N4B N 0.74097(9) 0.74279(17) 0.75574(9) 0.0560(6) Uani 1 1 d . . . . .
H4B1 H 0.759514 0.744038 0.796111 0.067 Uiso 1 1 calc R U . . .
H4B2 H 0.722776 0.684205 0.738716 0.067 Uiso 1 1 calc R U . . .
C1C C 0.4375(2) 0.0599(4) 0.0721(2) 0.1104(14) Uani 1 1 d . U . . .
H1C H 0.403754 0.040130 0.079562 0.132 Uiso 1 1 calc R U . . .
C2C C 0.4793(3) -0.0022(5) 0.1165(3) 0.186(3) Uani 1 1 d . U . . .
H2C1 H 0.514167 0.025440 0.117598 0.279 Uiso 1 1 calc R U . . .
H2C2 H 0.475908 -0.078834 0.103917 0.279 Uiso 1 1 calc R U . . .
H2C3 H 0.476471 0.004616 0.158211 0.279 Uiso 1 1 calc R U . . .
C3C C 0.42749(19) 0.0394(4) 0.0050(2) 0.1175(16) Uani 1 1 d . . . . .
H3C1 H 0.399364 0.088347 -0.020365 0.176 Uiso 1 1 calc R U . . .
H3C2 H 0.416117 -0.036270 -0.004955 0.176 Uiso 1 1 calc R U . . .
H3C3 H 0.460360 0.052351 -0.004128 0.176 Uiso 1 1 calc R U . . .
O4C O 0.44581(10) 0.1729(2) 0.08625(14) 0.0980(8) Uani 1 1 d . . . . .
H4C H 0.413672 0.199696 0.064518 0.118 Uiso 1 1 d R U . . .
O1W O 0.500000 0.7567(3) 0.250000 0.1209(15) Uani 1 2 d S T P . .
H1W H 0.491720 0.715075 0.277900 0.145 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu O6 1.8753(14) . ?
Cu O29 1.8828(14) 2_655 ?
Cu O31 1.9128(14) 2_655 ?
Cu O4 1.9475(14) . ?
C1 C10 1.391(3) . ?
C1 C5 1.411(3) . ?
C1 C2 1.489(3) . ?
C2 O3 1.245(2) . ?
C2 O4 1.289(3) . ?
C5 O6 1.314(2) . ?
C5 C7 1.420(3) . ?
C7 C8 1.369(3) . ?
C7 N11 1.414(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
N11 C12 1.341(3) . ?
N11 H11 0.82(3) . ?
C12 O13 1.230(3) . ?
C12 C14 1.493(3) . ?
C14 C19 1.382(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.377(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 C20 1.498(3) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O21 1.237(3) . ?
C20 N22 1.336(3) . ?
N22 C23 1.420(3) . ?
N22 H22 0.8800 . ?
C23 C28 1.376(3) . ?
C23 C24 1.421(3) . ?
C24 O29 1.313(2) . ?
C24 C25 1.410(3) . ?
C25 C26 1.400(3) . ?
C25 C30 1.485(3) . ?
C26 C27 1.370(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 O32 1.236(3) . ?
C30 O31 1.295(3) . ?
C1A N3A 1.312(4) . ?
C1A N4A 1.320(3) . ?
C1A N2A 1.320(3) . ?
N2A H2A1 0.8800 . ?
N2A H2A2 0.8800 . ?
N3A H3A1 0.8800 . ?
N3A H3A2 0.8800 . ?
N4A H4A1 0.8800 . ?
N4A H4A2 0.8800 . ?
C1B N3B 1.310(3) . ?
C1B N4B 1.314(3) . ?
C1B N2B 1.327(3) . ?
N2B H2B1 0.8800 . ?
N2B H2B2 0.8800 . ?
N3B H3B1 0.8800 . ?
N3B H3B2 0.8800 . ?
N4B H4B1 0.8800 . ?
N4B H4B2 0.8800 . ?
C1C O4C 1.426(5) . ?
C1C C2C 1.439(7) . ?
C1C C3C 1.477(6) . ?
C1C H1C 1.0000 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
O4C H4C 0.8916 . ?
O1W H1W 0.8991 . ?
O1W H1W 0.8991 2_655 ?

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
O6 Cu O29 87.64(6) . 2_655 ?
O6 Cu O31 169.61(8) . 2_655 ?
O29 Cu O31 94.72(6) 2_655 2_655 ?
O6 Cu O4 92.17(6) . . ?
O29 Cu O4 161.14(8) 2_655 . ?
O31 Cu O4 88.85(6) 2_655 . ?
C10 C1 C5 119.35(19) . . ?
C10 C1 C2 118.99(18) . . ?
C5 C1 C2 121.60(18) . . ?
O3 C2 O4 120.10(19) . . ?
O3 C2 C1 119.34(19) . . ?
O4 C2 C1 120.56(17) . . ?
C2 O4 Cu 129.29(12) . . ?
O6 C5 C1 125.98(18) . . ?
O6 C5 C7 116.27(17) . . ?
C1 C5 C7 117.70(18) . . ?
C5 O6 Cu 125.76(12) . . ?
C8 C7 N11 124.58(19) . . ?
C8 C7 C5 122.00(19) . . ?
N11 C7 C5 113.38(18) . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C1 121.5(2) . . ?
C9 C10 H10 119.3 . . ?
C1 C10 H10 119.3 . . ?
C12 N11 C7 127.52(19) . . ?
C12 N11 H11 114.9(19) . . ?
C7 N11 H11 112.7(19) . . ?
O13 C12 N11 122.5(2) . . ?
O13 C12 C14 121.57(19) . . ?
N11 C12 C14 115.88(19) . . ?
C19 C14 C15 118.3(2) . . ?
C19 C14 C12 122.7(2) . . ?
C15 C14 C12 118.9(2) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 118.5(2) . . ?
C16 C17 C20 124.11(19) . . ?
C18 C17 C20 117.3(2) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
O21 C20 N22 122.3(2) . . ?
O21 C20 C17 120.63(19) . . ?
N22 C20 C17 117.06(19) . . ?
C20 N22 C23 127.86(19) . . ?
C20 N22 H22 116.1 . . ?
C23 N22 H22 116.1 . . ?
C28 C23 N22 123.78(19) . . ?
C28 C23 C24 121.65(19) . . ?
N22 C23 C24 114.40(18) . . ?
O29 C24 C25 125.50(18) . . ?
O29 C24 C23 116.83(17) . . ?
C25 C24 C23 117.67(18) . . ?
C26 C25 C24 119.22(19) . . ?
C26 C25 C30 117.65(18) . . ?
C24 C25 C30 123.07(18) . . ?
C27 C26 C25 121.9(2) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 119.8(2) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C24 O29 Cu 125.17(12) . 2_655 ?
O32 C30 O31 120.20(19) . . ?
O32 C30 C25 119.56(19) . . ?
O31 C30 C25 120.21(17) . . ?
C30 O31 Cu 124.58(12) . 2_655 ?
N3A C1A N4A 119.1(3) . . ?
N3A C1A N2A 119.5(3) . . ?
N4A C1A N2A 121.3(3) . . ?
C1A N2A H2A1 120.0 . . ?
C1A N2A H2A2 120.0 . . ?
H2A1 N2A H2A2 120.0 . . ?
C1A N3A H3A1 120.0 . . ?
C1A N3A H3A2 120.0 . . ?
H3A1 N3A H3A2 120.0 . . ?
C1A N4A H4A1 120.0 . . ?
C1A N4A H4A2 120.0 . . ?
H4A1 N4A H4A2 120.0 . . ?
N3B C1B N4B 120.8(2) . . ?
N3B C1B N2B 120.0(2) . . ?
N4B C1B N2B 119.2(2) . . ?
C1B N2B H2B1 120.0 . . ?
C1B N2B H2B2 120.0 . . ?
H2B1 N2B H2B2 120.0 . . ?
C1B N3B H3B1 120.0 . . ?
C1B N3B H3B2 120.0 . . ?
H3B1 N3B H3B2 120.0 . . ?
C1B N4B H4B1 120.0 . . ?
C1B N4B H4B2 120.0 . . ?
H4B1 N4B H4B2 120.0 . . ?
O4C C1C C2C 109.6(4) . . ?
O4C C1C C3C 111.0(4) . . ?
C2C C1C C3C 117.0(5) . . ?
O4C C1C H1C 106.2 . . ?
C2C C1C H1C 106.2 . . ?
C3C C1C H1C 106.2 . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
C1C C3C H3C1 109.5 . . ?
C1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
C1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C1C O4C H4C 100.9 . . ?
H1W O1W H1W 110.6 . 2_655 ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.047








####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeH4Ar
_database_code_depnum_ccdc_archive 'CCDC 2048188'
loop_
_audit_author_name
_audit_author_address
'Hatem Titi'
;McGill University
Canada
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
"(guanidinium)6Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.7H2O"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H170 Fe4 N48 O61'
_chemical_formula_weight         3772.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1272(12)
_cell_length_b                   14.8356(14)
_cell_length_c                   20.7950(18)
_cell_angle_alpha                89.584(4)
_cell_angle_beta                 74.544(3)
_cell_angle_gamma                77.368(4)
_cell_volume                     4093.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    10208
_cell_measurement_theta_min      3.057
_cell_measurement_theta_max      72.355

_exptl_crystal_description       Plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.711
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125279
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_av_R_equivalents  0.1771
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.057
_diffrn_reflns_theta_max         72.355
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16141
_reflns_number_gt                10208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury 4.0 (Wood 2020)'
_computing_publication_material  'enCIFer 2020.2.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+23.9651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16141
_refine_ls_number_parameters     1214
_refine_ls_number_restraints     1056
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O2W O 1.0258(4) 0.5664(3) 0.2661(3) 0.0596(14) Uani 1 1 d . . . . .
H2WA H 1.025347 0.509485 0.262501 0.089 Uiso 1 1 d R U . . .
H2WB H 1.085487 0.569515 0.245331 0.089 Uiso 1 1 d R U . . .
O3W O 1.1988(3) 0.6139(3) 0.1912(2) 0.0507(12) Uani 1 1 d . . . . .
H3WA H 1.244055 0.640706 0.195982 0.076 Uiso 1 1 d R U . . .
H3WB H 1.231247 0.565815 0.166252 0.076 Uiso 1 1 d R U . . .
O4W O 0.4212(17) 0.9386(19) -0.0153(15) 0.048(5) Uani 0.70(10) 1 d G U P A 1
H4WA H 0.466099 0.911422 0.004397 0.072 Uiso 0.70(10) 1 d G U P A 1
H4WB H 0.363699 0.937589 0.012978 0.072 Uiso 0.70(10) 1 d G U P A 1
O6W O 0.5819(3) 0.6544(3) -0.0435(2) 0.0495(12) Uani 1 1 d . . . . .
H6WA H 0.636315 0.615838 -0.062306 0.074 Uiso 1 1 d R U . . .
H6WB H 0.553536 0.626948 -0.010346 0.074 Uiso 1 1 d R U . . .
Fe1 Fe 0.39147(6) 0.77589(6) 0.21011(4) 0.0240(2) Uani 1 1 d . . . . .
Fe2 Fe 0.01587(6) 0.69274(6) 0.81521(4) 0.0249(2) Uani 1 1 d . . . . .
C1A C -0.0025(4) 0.8820(4) 0.5689(3) 0.0263(11) Uani 1 1 d . . . . .
C2A C 0.0263(4) 0.8854(4) 0.5003(3) 0.0299(12) Uani 1 1 d . . . . .
H2A H -0.018191 0.876009 0.475165 0.036 Uiso 1 1 calc R U . . .
C3A C 0.1194(4) 0.9023(4) 0.4676(3) 0.0296(12) Uani 1 1 d . . . . .
H3A H 0.139517 0.901976 0.420195 0.035 Uiso 1 1 calc R U . . .
C4A C 0.1839(4) 0.9200(4) 0.5046(3) 0.0278(11) Uani 1 1 d . . . . .
C5A C 0.1519(4) 0.9223(4) 0.5734(3) 0.0322(13) Uani 1 1 d . . . . .
H5A H 0.193326 0.937834 0.598877 0.039 Uiso 1 1 calc R U . . .
C6A C 0.0605(4) 0.9024(4) 0.6058(3) 0.0327(13) Uani 1 1 d . . . . .
H6A H 0.040370 0.902679 0.653150 0.039 Uiso 1 1 calc R U . . .
C7A C -0.0988(4) 0.8540(4) 0.6009(3) 0.0286(12) Uani 1 1 d . . . . .
O8A O -0.1714(3) 0.8698(3) 0.5778(2) 0.0420(11) Uani 1 1 d . . . . .
N9A N -0.0973(4) 0.8049(4) 0.6562(3) 0.0382(12) Uani 1 1 d . . . . .
H9A H -0.049372 0.809275 0.674837 0.046 Uiso 1 1 calc R U . . .
C10A C -0.1615(4) 0.7480(4) 0.6877(3) 0.0332(13) Uani 1 1 d . . . . .
C11A C -0.2264(5) 0.7140(5) 0.6609(3) 0.0434(16) Uani 1 1 d . . . . .
H11A H -0.236514 0.733589 0.619112 0.052 Uiso 1 1 calc R U . . .
C12A C -0.2780(5) 0.6494(5) 0.6961(3) 0.0467(17) Uani 1 1 d . . . . .
H12A H -0.324161 0.626623 0.678417 0.056 Uiso 1 1 calc R U . . .
C13A C -0.2621(4) 0.6194(5) 0.7556(3) 0.0384(14) Uani 1 1 d . . . . .
H13A H -0.297640 0.576100 0.778553 0.046 Uiso 1 1 calc R U . . .
C14A C -0.1939(4) 0.6517(4) 0.7835(3) 0.0295(12) Uani 1 1 d . . . . .
C15A C -0.1443(4) 0.7181(4) 0.7497(3) 0.0285(12) Uani 1 1 d . . . . .
O16A O -0.0814(3) 0.7562(3) 0.7711(2) 0.0303(9) Uani 1 1 d . . . . .
C17A C -0.1714(4) 0.6104(4) 0.8448(3) 0.0284(12) Uani 1 1 d . . . . .
O18A O -0.0920(3) 0.6224(3) 0.86042(19) 0.0296(9) Uani 1 1 d . . . . .
O19A O -0.2265(3) 0.5629(3) 0.8789(2) 0.0361(10) Uani 1 1 d . . . . .
C20A C 0.2857(4) 0.9379(4) 0.4742(3) 0.0277(11) Uani 1 1 d . . . . .
O21A O 0.3232(3) 0.9831(3) 0.50663(19) 0.0334(9) Uani 1 1 d . . . . .
N22A N 0.3357(3) 0.8989(3) 0.4126(2) 0.0306(10) Uani 1 1 d . . . . .
H22A H 0.301277 0.871461 0.392530 0.037 Uiso 1 1 calc R U . . .
C23A C 0.4367(4) 0.8966(4) 0.3761(3) 0.0265(11) Uani 1 1 d . . . . .
C24A C 0.5108(4) 0.9120(4) 0.4045(3) 0.0304(12) Uani 1 1 d . . . . .
H24A H 0.495506 0.925099 0.451258 0.036 Uiso 1 1 calc R U . . .
C25A C 0.6068(4) 0.9082(4) 0.3642(3) 0.0340(13) Uani 1 1 d . . . . .
H25A H 0.656822 0.921811 0.382969 0.041 Uiso 1 1 calc R U . . .
C26A C 0.6303(4) 0.8851(4) 0.2976(3) 0.0322(13) Uani 1 1 d . . . . .
H26A H 0.696754 0.883028 0.270765 0.039 Uiso 1 1 calc R U . . .
C27A C 0.5584(4) 0.8641(4) 0.2673(3) 0.0274(11) Uani 1 1 d . . . . .
C28A C 0.4587(4) 0.8731(3) 0.3078(3) 0.0241(11) Uani 1 1 d . . . . .
O29A O 0.3825(3) 0.8620(2) 0.28389(19) 0.0271(8) Uani 1 1 d . . . . .
C30A C 0.5928(4) 0.8310(4) 0.1969(3) 0.0279(12) Uani 1 1 d . . . . .
O31A O 0.5324(3) 0.8020(3) 0.16942(19) 0.0313(9) Uani 1 1 d . . . . .
O32A O 0.6806(3) 0.8301(3) 0.1631(2) 0.0371(10) Uani 1 1 d . . . . .
C1B C 0.3681(4) 0.7192(4) 0.5919(3) 0.0295(12) Uani 1 1 d . . . . .
C2B C 0.3395(4) 0.6346(4) 0.5982(3) 0.0324(13) Uani 1 1 d . . . . .
H2B H 0.307990 0.616548 0.641159 0.039 Uiso 1 1 calc R U . . .
C3B C 0.3565(4) 0.5771(4) 0.5428(3) 0.0306(12) Uani 1 1 d . . . . .
H3B H 0.337886 0.519096 0.547702 0.037 Uiso 1 1 calc R U . . .
C4B C 0.4009(4) 0.6034(4) 0.4793(3) 0.0275(11) Uani 1 1 d . . . . .
C5B C 0.4285(4) 0.6878(4) 0.4729(3) 0.0308(12) Uani 1 1 d . . . . .
H5B H 0.458910 0.706282 0.429930 0.037 Uiso 1 1 calc R U . . .
C6B C 0.4122(4) 0.7450(4) 0.5285(3) 0.0316(12) Uani 1 1 d . . . . .
H6B H 0.431313 0.802742 0.523515 0.038 Uiso 1 1 calc R U . . .
C7B C 0.3596(4) 0.7801(4) 0.6513(3) 0.0314(12) Uani 1 1 d . . . . .
O8B O 0.4270(3) 0.8192(3) 0.6534(2) 0.0477(12) Uani 1 1 d . . . . .
N9B N 0.2748(3) 0.7870(3) 0.7013(2) 0.0322(11) Uani 1 1 d . . . . .
H9B H 0.232408 0.755601 0.693682 0.039 Uiso 1 1 calc R U . . .
C10B C 0.2430(4) 0.8359(4) 0.7634(3) 0.0264(11) Uani 1 1 d . . . . .
C11B C 0.1489(4) 0.8220(4) 0.8018(3) 0.0262(11) Uani 1 1 d . . . . .
C12B C 0.1049(4) 0.8658(4) 0.8661(3) 0.0255(11) Uani 1 1 d . . . . .
C13B C 0.1565(4) 0.9253(4) 0.8882(3) 0.0293(12) Uani 1 1 d . . . . .
H13B H 0.126848 0.958207 0.930289 0.035 Uiso 1 1 calc R U . . .
C14B C 0.2484(4) 0.9371(4) 0.8504(3) 0.0359(14) Uani 1 1 d . . . . .
H14B H 0.282368 0.975731 0.867637 0.043 Uiso 1 1 calc R U . . .
C15B C 0.2924(4) 0.8933(4) 0.7875(3) 0.0345(13) Uani 1 1 d . . . . .
H15B H 0.355425 0.902548 0.761384 0.041 Uiso 1 1 calc R U . . .
O16B O 0.1076(3) 0.7680(3) 0.77244(19) 0.0301(9) Uani 1 1 d . . . . .
C17B C 0.0067(4) 0.8530(4) 0.9090(3) 0.0250(11) Uani 1 1 d . . . . .
O18B O -0.0333(3) 0.7897(3) 0.89227(19) 0.0282(8) Uani 1 1 d . . . . .
O19B O -0.0367(3) 0.9037(3) 0.9613(2) 0.0339(9) Uani 1 1 d . . . . .
C20B C 0.4209(4) 0.5355(4) 0.4213(3) 0.0270(11) Uani 1 1 d . . . . .
O21B O 0.4156(3) 0.4545(3) 0.4299(2) 0.0360(10) Uani 1 1 d . . . . .
N22B N 0.4453(4) 0.5691(3) 0.3598(2) 0.0309(10) Uani 1 1 d . . . . .
H22B H 0.447367 0.627933 0.358937 0.037 Uiso 1 1 calc R U . . .
C23B C 0.4678(4) 0.5226(4) 0.2973(3) 0.0285(11) Uani 1 1 d . . . . .
C24B C 0.4578(4) 0.5820(4) 0.2439(3) 0.0236(10) Uani 1 1 d . . . . .
C25B C 0.4770(4) 0.5417(4) 0.1801(3) 0.0260(11) Uani 1 1 d . . . . .
C26B C 0.5090(4) 0.4454(4) 0.1694(3) 0.0303(12) Uani 1 1 d . . . . .
H26B H 0.521169 0.418322 0.125839 0.036 Uiso 1 1 calc R U . . .
C27B C 0.5232(4) 0.3889(4) 0.2210(3) 0.0323(12) Uani 1 1 d . . . . .
H27B H 0.547293 0.323909 0.212542 0.039 Uiso 1 1 calc R U . . .
C28B C 0.5018(4) 0.4280(4) 0.2849(3) 0.0310(12) Uani 1 1 d . . . . .
H28B H 0.510562 0.389482 0.320575 0.037 Uiso 1 1 calc R U . . .
O29B O 0.4335(3) 0.6719(3) 0.26073(19) 0.0294(8) Uani 1 1 d . . . . .
C30B C 0.4653(4) 0.5977(4) 0.1217(3) 0.0275(11) Uani 1 1 d . . . . .
O31B O 0.4216(3) 0.6845(3) 0.13159(19) 0.0305(9) Uani 1 1 d . . . . .
O32B O 0.4939(3) 0.5594(3) 0.0645(2) 0.0390(10) Uani 1 1 d . . . . .
C1C C 0.1112(4) 0.5382(4) 0.5167(3) 0.0265(11) Uani 1 1 d . . . . .
C2C C 0.1651(4) 0.5281(4) 0.4497(3) 0.0312(12) Uani 1 1 d . . . . .
H2C H 0.223420 0.479500 0.434672 0.037 Uiso 1 1 calc R U . . .
C3C C 0.1333(4) 0.5895(4) 0.4047(3) 0.0317(12) Uani 1 1 d . . . . .
H3C H 0.171873 0.584482 0.359325 0.038 Uiso 1 1 calc R U . . .
C4C C 0.0459(4) 0.6578(4) 0.4258(3) 0.0281(11) Uani 1 1 d . . . . .
C5C C -0.0111(4) 0.6636(4) 0.4914(3) 0.0282(12) Uani 1 1 d . . . . .
H5C H -0.073064 0.708236 0.505323 0.034 Uiso 1 1 calc R U . . .
C6C C 0.0213(4) 0.6046(4) 0.5375(3) 0.0279(12) Uani 1 1 d . . . . .
H6C H -0.017599 0.609727 0.582849 0.033 Uiso 1 1 calc R U . . .
C7C C 0.1558(4) 0.4752(4) 0.5629(3) 0.0264(11) Uani 1 1 d . . . . .
O8C O 0.2108(3) 0.3992(3) 0.5414(2) 0.0346(9) Uani 1 1 d . . . . .
N9C N 0.1383(3) 0.5077(3) 0.6256(2) 0.0290(10) Uani 1 1 d . . . . .
H9C H 0.088189 0.556354 0.639056 0.035 Uiso 1 1 calc R U . . .
C10C C 0.1912(4) 0.4728(4) 0.6736(3) 0.0249(11) Uani 1 1 d . . . . .
C11C C 0.1575(4) 0.5267(4) 0.7346(3) 0.0252(11) Uani 1 1 d . . . . .
C12C C 0.2143(4) 0.5054(4) 0.7823(3) 0.0264(11) Uani 1 1 d . . . . .
C13C C 0.2983(4) 0.4296(4) 0.7674(3) 0.0305(12) Uani 1 1 d . . . . .
H13C H 0.336973 0.415276 0.798634 0.037 Uiso 1 1 calc R U . . .
C14C C 0.3256(4) 0.3761(4) 0.7091(3) 0.0312(12) Uani 1 1 d . . . . .
H14C H 0.381104 0.324275 0.700979 0.037 Uiso 1 1 calc R U . . .
C15C C 0.2709(4) 0.3985(4) 0.6611(3) 0.0304(12) Uani 1 1 d . . . . .
H15C H 0.289582 0.361918 0.620515 0.037 Uiso 1 1 calc R U . . .
O16C O 0.0751(3) 0.5945(3) 0.74362(19) 0.0299(9) Uani 1 1 d . . . . .
C17C C 0.1882(4) 0.5565(4) 0.8473(3) 0.0287(11) Uani 1 1 d . . . . .
O18C O 0.1117(3) 0.6241(3) 0.86496(19) 0.0296(8) Uani 1 1 d . . . . .
O19C O 0.2430(3) 0.5313(3) 0.8867(2) 0.0346(9) Uani 1 1 d . . . . .
C20C C 0.0107(4) 0.7307(4) 0.3813(3) 0.0283(12) Uani 1 1 d . . . . .
O21C O -0.0790(3) 0.7680(3) 0.3920(2) 0.0413(11) Uani 1 1 d . . . . .
O1W O 0.0782(3) 0.8849(3) 1.0527(2) 0.0455(11) Uani 1 1 d . . . . .
H1WA H 0.099548 0.933465 1.056064 0.068 Uiso 1 1 d R U . . .
H1WB H 0.047898 0.895261 1.022285 0.068 Uiso 1 1 d R U . . .
N22C N 0.0842(3) 0.7559(3) 0.3334(2) 0.0288(10) Uani 1 1 d . . . . .
H22C H 0.145422 0.722069 0.328597 0.035 Uiso 1 1 calc R U . . .
C23C C 0.0762(4) 0.8294(4) 0.2900(3) 0.0244(11) Uani 1 1 d . . . . .
C24C C 0.1681(4) 0.8349(3) 0.2432(3) 0.0244(11) Uani 1 1 d . . . . .
C25C C 0.1668(4) 0.9067(4) 0.1981(3) 0.0257(11) Uani 1 1 d . . . . .
C26C C 0.0751(4) 0.9698(4) 0.2017(3) 0.0315(13) Uani 1 1 d . . . . .
H26C H 0.074017 1.018769 0.172003 0.038 Uiso 1 1 calc R U . . .
C27C C -0.0125(4) 0.9621(4) 0.2471(3) 0.0332(13) Uani 1 1 d . . . . .
H27C H -0.073609 1.005107 0.247989 0.040 Uiso 1 1 calc R U . . .
C28C C -0.0133(4) 0.8919(4) 0.2922(3) 0.0319(13) Uani 1 1 d . . . . .
H28C H -0.074152 0.887129 0.323857 0.038 Uiso 1 1 calc R U . . .
O29C O 0.2487(3) 0.7696(2) 0.24305(19) 0.0269(8) Uani 1 1 d . . . . .
C30C C 0.2571(4) 0.9146(4) 0.1452(3) 0.0280(11) Uani 1 1 d . . . . .
O31C O 0.3459(3) 0.8768(3) 0.15118(19) 0.0303(9) Uani 1 1 d . . . . .
O32C O 0.2478(3) 0.9563(3) 0.0943(2) 0.0392(10) Uani 1 1 d . . . . .
C1D C 0.2899(4) 0.6877(4) -0.0026(3) 0.0327(13) Uani 1 1 d . . . . .
N2D N 0.2294(4) 0.7150(4) -0.0421(3) 0.0473(14) Uani 1 1 d . . . . .
H2DA H 0.224341 0.675366 -0.071686 0.057 Uiso 1 1 calc R U . . .
H2DB H 0.194524 0.772528 -0.038590 0.057 Uiso 1 1 calc R U . . .
N3D N 0.3416(4) 0.6021(3) -0.0081(3) 0.0395(12) Uani 1 1 d . . . . .
H3DA H 0.380900 0.583773 0.018172 0.047 Uiso 1 1 calc R U . . .
H3DB H 0.336961 0.562781 -0.038002 0.047 Uiso 1 1 calc R U . . .
N4D N 0.2957(4) 0.7479(3) 0.0420(3) 0.0417(13) Uani 1 1 d . . . . .
H4DA H 0.334776 0.730569 0.068609 0.050 Uiso 1 1 calc R U . . .
H4DB H 0.260565 0.805311 0.045142 0.050 Uiso 1 1 calc R U . . .
C1E C 0.3497(4) 0.2025(4) 0.4669(3) 0.0276(12) Uani 1 1 d . . . . .
N2E N 0.3703(4) 0.2827(3) 0.4480(3) 0.0361(12) Uani 1 1 d . . . . .
H2EA H 0.422339 0.284499 0.413885 0.043 Uiso 1 1 calc R U . . .
H2EB H 0.332099 0.334336 0.469485 0.043 Uiso 1 1 calc R U . . .
N3E N 0.4075(4) 0.1253(3) 0.4345(3) 0.0424(13) Uani 1 1 d . . . . .
H3EA H 0.459352 0.127617 0.400380 0.051 Uiso 1 1 calc R U . . .
H3EB H 0.394078 0.071626 0.446871 0.051 Uiso 1 1 calc R U . . .
N4E N 0.2710(4) 0.1988(4) 0.5177(3) 0.0364(12) Uani 1 1 d . . . . .
H4EA H 0.231940 0.250163 0.539176 0.044 Uiso 1 1 calc R U . . .
H4EB H 0.257838 0.144965 0.530037 0.044 Uiso 1 1 calc R U . . .
C1F C 0.7086(4) 0.8291(4) -0.0115(3) 0.0320(12) Uani 1 1 d . . . . .
N2F N 0.6203(4) 0.8099(4) 0.0208(3) 0.0396(13) Uani 1 1 d . . . . .
H2FA H 0.5986(13) 0.8203(6) 0.061(2) 0.047 Uiso 1 1 calc R U . . .
H2FB H 0.5886(18) 0.7880(12) 0.0003(11) 0.047 Uiso 1 1 calc R U . . .
N3F N 0.7607(4) 0.8647(4) 0.0213(3) 0.0401(13) Uani 1 1 d . . . . .
H3FA H 0.817068 0.879901 -0.000534 0.048 Uiso 1 1 calc R U . . .
H3FB H 0.739276 0.873360 0.065053 0.048 Uiso 1 1 calc R U . . .
N4F N 0.7404(4) 0.8159(4) -0.0773(3) 0.0393(12) Uani 1 1 d . . . . .
H4FA H 0.796650 0.830954 -0.099330 0.047 Uiso 1 1 calc R U . . .
H4FB H 0.705217 0.792026 -0.098977 0.047 Uiso 1 1 calc R U . . .
C1G C 0.9403(4) 0.7645(4) 0.1755(3) 0.0343(13) Uani 1 1 d . . . . .
N2G N 0.8956(4) 0.7141(4) 0.2220(3) 0.0454(14) Uani 1 1 d . . . . .
H2GA H 0.932027 0.667542 0.237411 0.055 Uiso 1 1 calc R U . . .
H2GB H 0.829496 0.727359 0.237423 0.055 Uiso 1 1 calc R U . . .
N3G N 1.0391(3) 0.7461(4) 0.1517(3) 0.0372(12) Uani 1 1 d . . . . .
H3GA H 1.067613 0.780410 0.121103 0.045 Uiso 1 1 calc R U . . .
H3GB H 1.076609 0.699462 0.166324 0.045 Uiso 1 1 calc R U . . .
N4G N 0.8844(4) 0.8348(4) 0.1533(3) 0.0478(14) Uani 1 1 d . . . . .
H4GA H 0.913204 0.868899 0.122685 0.057 Uiso 1 1 calc R U . . .
H4GB H 0.818324 0.847331 0.169061 0.057 Uiso 1 1 calc R U . . .
C1H C 0.0326(4) 0.5747(4) 1.0444(3) 0.0301(12) Uani 1 1 d . . . . .
N2H N -0.0213(4) 0.5577(3) 1.1039(2) 0.0349(11) Uani 1 1 d . . . . .
H2HA H 0.006927 0.518548 1.129035 0.042 Uiso 1 1 calc R U . . .
H2HB H -0.085412 0.585614 1.118411 0.042 Uiso 1 1 calc R U . . .
N3H N 0.1289(4) 0.5322(4) 1.0233(3) 0.0377(12) Uani 1 1 d . . . . .
H3HA H 0.156552 0.493174 1.048726 0.045 Uiso 1 1 calc R U . . .
H3HB H 0.165372 0.543093 0.983797 0.045 Uiso 1 1 calc R U . . .
N4H N -0.0096(4) 0.6358(4) 1.0070(3) 0.0385(12) Uani 1 1 d . . . . .
H4HA H -0.076(3) 0.6659(15) 1.0224(8) 0.046 Uiso 1 1 calc R U . . .
H4HB H 0.0277(18) 0.6475(7) 0.966(2) 0.046 Uiso 1 1 calc R U . . .
O7W O 0.7805(3) 0.6591(3) 0.0868(2) 0.0470(12) Uani 1 1 d . . . . .
N2AA N 0.5821(6) 0.8349(5) -0.2150(6) 0.070(3) Uani 0.782(11) 1 d . . P B 1
H2A1 H 0.613201 0.796366 -0.249980 0.084 Uiso 0.782(11) 1 calc R U P B 1
H2A2 H 0.538403 0.818089 -0.181099 0.084 Uiso 0.782(11) 1 calc R U P B 1
C1AA C 0.6010(8) 0.9176(7) -0.2135(7) 0.048(2) Uani 0.782(11) 1 d . . P B 1
N3AA N 0.5506(7) 0.9756(6) -0.1597(5) 0.048(2) Uani 0.782(11) 1 d . . P B 1
H3AA H 0.561070 1.031689 -0.157865 0.057 Uiso 0.782(11) 1 calc R U P B 1
H3AB H 0.507155 0.957193 -0.126322 0.057 Uiso 0.782(11) 1 calc R U P B 1
N4AA N 0.6655(6) 0.9450(6) -0.2630(6) 0.056(3) Uani 0.782(11) 1 d . . P B 1
H4AA H 0.697491 0.907621 -0.298477 0.068 Uiso 0.782(11) 1 calc R U P B 1
H4AB H 0.676891 1.000698 -0.260818 0.068 Uiso 0.782(11) 1 calc R U P B 1
C1BB C 0.576(3) 0.924(3) -0.172(3) 0.048(2) Uani 0.218(11) 1 d . U P B 2
N3BB N 0.527(3) 0.989(2) -0.124(2) 0.052(7) Uani 0.218(11) 1 d . U P B 2
H3BA H 0.536611 1.045276 -0.128830 0.062 Uiso 0.218(11) 1 calc R U P B 2
H3BB H 0.483673 0.975712 -0.088319 0.062 Uiso 0.218(11) 1 calc R U P B 2
N4BB N 0.639(3) 0.942(2) -0.2243(18) 0.060(8) Uani 0.218(11) 1 d . U P B 2
H4BA H 0.649695 0.997904 -0.229318 0.072 Uiso 0.218(11) 1 calc R U P B 2
H4BB H 0.671891 0.897668 -0.255515 0.072 Uiso 0.218(11) 1 calc R U P B 2
H7WA H 0.726920 0.701700 0.108309 0.090 Uiso 1 1 d R U . . .
H7WB H 0.738901 0.612703 0.091079 0.090 Uiso 1 1 d R U . . .
O5W O 0.4629(6) 0.7813(5) -0.0987(4) 0.0272(16) Uani 0.5 1 d G U P C 1
H5WA H 0.435699 0.828847 -0.070435 0.041 Uiso 0.5 1 d G U P C 1
H5WB H 0.517452 0.750524 -0.089898 0.041 Uiso 0.5 1 d G U P C 1
O4X O 0.429(5) 0.946(4) 0.002(3) 0.058(10) Uani 0.30(10) 1 d G U P A 2
H4XA H 0.413280 0.972886 -0.032028 0.087 Uiso 0.30(10) 1 d G U P A 2
H4XB H 0.375129 0.964940 0.035398 0.087 Uiso 0.30(10) 1 d G U P A 2
N2BB N 0.561(2) 0.8319(15) -0.1558(17) 0.043(5) Uani 0.218(11) 1 d . U P B 2
H2B1 H 0.595631 0.784146 -0.183338 0.052 Uiso 0.218(11) 1 calc R U P B 2
H2B2 H 0.516387 0.823790 -0.118795 0.052 Uiso 0.218(11) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O2W H2WA 0.8502 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8700 . ?
O4W H4WB 0.8700 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8500 . ?
Fe1 O29B 1.937(4) . ?
Fe1 O29A 1.964(4) . ?
Fe1 O29C 1.972(4) . ?
Fe1 O31B 2.024(4) . ?
Fe1 O31C 2.032(4) . ?
Fe1 O31A 2.066(4) . ?
Fe2 O16A 1.926(4) . ?
Fe2 O16B 1.928(4) . ?
Fe2 O16C 1.969(4) . ?
Fe2 O18C 2.017(4) . ?
Fe2 O18B 2.031(4) . ?
Fe2 O18A 2.052(4) . ?
C1A C2A 1.380(8) . ?
C1A C6A 1.398(8) . ?
C1A C7A 1.493(7) . ?
C2A C3A 1.385(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.406(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(8) . ?
C4A C20A 1.489(7) . ?
C5A C6A 1.382(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A O8A 1.222(7) . ?
C7A N9A 1.359(7) . ?
N9A C10A 1.404(7) . ?
N9A H9A 0.8800 . ?
C10A C11A 1.374(8) . ?
C10A C15A 1.425(8) . ?
C11A C12A 1.413(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.368(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.414(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.408(7) . ?
C14A C17A 1.490(8) . ?
C15A O16A 1.319(6) . ?
C17A O19A 1.242(6) . ?
C17A O18A 1.297(6) . ?
C20A O21A 1.241(6) . ?
C20A N22A 1.351(7) . ?
N22A C23A 1.419(7) . ?
N22A H22A 0.8800 . ?
C23A C24A 1.391(7) . ?
C23A C28A 1.399(8) . ?
C24A C25A 1.381(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.362(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.418(7) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.414(7) . ?
C27A C30A 1.465(8) . ?
C28A O29A 1.341(6) . ?
C30A O32A 1.251(6) . ?
C30A O31A 1.289(6) . ?
C1B C6B 1.390(8) . ?
C1B C2B 1.396(8) . ?
C1B C7B 1.499(8) . ?
C2B C3B 1.376(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.395(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(8) . ?
C4B C20B 1.504(8) . ?
C5B C6B 1.377(8) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B O8B 1.229(7) . ?
C7B N9B 1.345(7) . ?
N9B C10B 1.399(7) . ?
N9B H9B 0.8800 . ?
C10B C15B 1.384(7) . ?
C10B C11B 1.414(7) . ?
C11B O16B 1.326(6) . ?
C11B C12B 1.412(8) . ?
C12B C13B 1.408(7) . ?
C12B C17B 1.487(7) . ?
C13B C14B 1.374(8) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.385(8) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C17B O19B 1.256(6) . ?
C17B O18B 1.289(6) . ?
C20B O21B 1.230(7) . ?
C20B N22B 1.354(7) . ?
N22B C23B 1.400(7) . ?
N22B H22B 0.8800 . ?
C23B C28B 1.384(8) . ?
C23B C24B 1.429(8) . ?
C24B O29B 1.327(6) . ?
C24B C25B 1.393(7) . ?
C25B C26B 1.401(8) . ?
C25B C30B 1.492(8) . ?
C26B C27B 1.388(8) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.384(8) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C30B O32B 1.247(6) . ?
C30B O31B 1.292(6) . ?
C1C C2C 1.390(8) . ?
C1C C6C 1.391(8) . ?
C1C C7C 1.498(8) . ?
C2C C3C 1.393(8) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.384(8) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.380(8) . ?
C4C C20C 1.505(8) . ?
C5C C6C 1.393(8) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C O8C 1.231(6) . ?
C7C N9C 1.333(7) . ?
N9C C10C 1.430(7) . ?
N9C H9C 0.8800 . ?
C10C C15C 1.363(7) . ?
C10C C11C 1.414(7) . ?
C11C O16C 1.333(6) . ?
C11C C12C 1.426(8) . ?
C12C C13C 1.412(8) . ?
C12C C17C 1.473(8) . ?
C13C C14C 1.370(8) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.412(8) . ?
C14C H14C 0.9500 . ?
C15C H15C 0.9500 . ?
C17C O19C 1.272(7) . ?
C17C O18C 1.276(7) . ?
C20C O21C 1.227(6) . ?
C20C N22C 1.351(7) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?
N22C C23C 1.416(7) . ?
N22C H22C 0.8800 . ?
C23C C28C 1.385(8) . ?
C23C C24C 1.417(7) . ?
C24C O29C 1.323(6) . ?
C24C C25C 1.415(7) . ?
C25C C26C 1.407(8) . ?
C25C C30C 1.472(7) . ?
C26C C27C 1.370(8) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.396(8) . ?
C27C H27C 0.9500 . ?
C28C H28C 0.9500 . ?
C30C O32C 1.246(7) . ?
C30C O31C 1.295(7) . ?
C1D N3D 1.308(7) . ?
C1D N4D 1.324(7) . ?
C1D N2D 1.337(8) . ?
N2D H2DA 0.8800 . ?
N2D H2DB 0.8800 . ?
N3D H3DA 0.8800 . ?
N3D H3DB 0.8800 . ?
N4D H4DA 0.8800 . ?
N4D H4DB 0.8800 . ?
C1E N2E 1.319(7) . ?
C1E N3E 1.319(7) . ?
C1E N4E 1.325(7) . ?
N2E H2EA 0.8800 . ?
N2E H2EB 0.8800 . ?
N3E H3EA 0.8800 . ?
N3E H3EB 0.8800 . ?
N4E H4EA 0.8800 . ?
N4E H4EB 0.8800 . ?
C1F N3F 1.315(7) . ?
C1F N4F 1.322(8) . ?
C1F N2F 1.340(7) . ?
N2F H2FA 0.81(4) . ?
N2F H2FB 0.81(4) . ?
N3F H3FA 0.8800 . ?
N3F H3FB 0.8800 . ?
N4F H4FA 0.8800 . ?
N4F H4FB 0.8800 . ?
C1G N3G 1.317(7) . ?
C1G N4G 1.325(8) . ?
C1G N2G 1.327(8) . ?
N2G H2GA 0.8800 . ?
N2G H2GB 0.8800 . ?
N3G H3GA 0.8800 . ?
N3G H3GB 0.8800 . ?
N4G H4GA 0.8800 . ?
N4G H4GB 0.8800 . ?
C1H N2H 1.323(7) . ?
C1H N3H 1.324(7) . ?
C1H N4H 1.336(7) . ?
N2H H2HA 0.8800 . ?
N2H H2HB 0.8800 . ?
N3H H3HA 0.8800 . ?
N3H H3HB 0.8800 . ?
N4H H4HA 0.91(4) . ?
N4H H4HB 0.91(4) . ?
O7W H7WA 0.8866 . ?
O7W H7WB 0.9874 . ?
N2AA C1AA 1.314(12) . ?
N2AA H2A1 0.8800 . ?
N2AA H2A2 0.8800 . ?
C1AA N4AA 1.307(14) . ?
C1AA N3AA 1.349(14) . ?
N3AA H3AA 0.8800 . ?
N3AA H3AB 0.8800 . ?
N4AA H4AA 0.8800 . ?
N4AA H4AB 0.8800 . ?
C1BB N4BB 1.28(5) . ?
C1BB N3BB 1.32(5) . ?
C1BB N2BB 1.45(5) . ?
N3BB H3BA 0.8800 . ?
N3BB H3BB 0.8800 . ?
N4BB H4BA 0.8800 . ?
N4BB H4BB 0.8800 . ?
O5W H5WA 0.8701 . ?
O5W H5WB 0.8700 . ?
O4X H4XA 0.8700 . ?
O4X H4XB 0.8700 . ?
N2BB H2B1 0.8800 . ?
N2BB H2B2 0.8800 . ?

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
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H6WA O6W H6WB 104.5 . . ?
O29B Fe1 O29A 90.36(16) . . ?
O29B Fe1 O29C 91.96(16) . . ?
O29A Fe1 O29C 93.19(15) . . ?
O29B Fe1 O31B 87.43(16) . . ?
O29A Fe1 O31B 172.08(15) . . ?
O29C Fe1 O31B 94.48(16) . . ?
O29B Fe1 O31C 174.91(16) . . ?
O29A Fe1 O31C 94.65(16) . . ?
O29C Fe1 O31C 86.83(15) . . ?
O31B Fe1 O31C 87.74(16) . . ?
O29B Fe1 O31A 97.04(16) . . ?
O29A Fe1 O31A 85.34(15) . . ?
O29C Fe1 O31A 170.88(16) . . ?
O31B Fe1 O31A 87.39(16) . . ?
O31C Fe1 O31A 84.33(15) . . ?
O16A Fe2 O16B 89.80(16) . . ?
O16A Fe2 O16C 93.12(16) . . ?
O16B Fe2 O16C 92.15(16) . . ?
O16A Fe2 O18C 176.93(16) . . ?
O16B Fe2 O18C 93.09(16) . . ?
O16C Fe2 O18C 87.80(16) . . ?
O16A Fe2 O18B 92.22(16) . . ?
O16B Fe2 O18B 86.49(15) . . ?
O16C Fe2 O18B 174.49(16) . . ?
O18C Fe2 O18B 86.95(15) . . ?
O16A Fe2 O18A 85.79(15) . . ?
O16B Fe2 O18A 174.92(16) . . ?
O16C Fe2 O18A 90.61(16) . . ?
O18C Fe2 O18A 91.28(15) . . ?
O18B Fe2 O18A 91.16(15) . . ?
C2A C1A C6A 119.1(5) . . ?
C2A C1A C7A 118.4(5) . . ?
C6A C1A C7A 122.5(5) . . ?
C1A C2A C3A 120.8(5) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C2A C3A C4A 119.9(5) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 118.9(5) . . ?
C5A C4A C20A 117.1(5) . . ?
C3A C4A C20A 124.0(5) . . ?
C4A C5A C6A 121.0(5) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C5A C6A C1A 120.1(5) . . ?
C5A C6A H6A 119.9 . . ?
C1A C6A H6A 119.9 . . ?
O8A C7A N9A 122.5(5) . . ?
O8A C7A C1A 123.1(5) . . ?
N9A C7A C1A 114.2(5) . . ?
C7A N9A C10A 129.2(5) . . ?
C7A N9A H9A 115.4 . . ?
C10A N9A H9A 115.4 . . ?
C11A C10A N9A 126.1(6) . . ?
C11A C10A C15A 121.1(5) . . ?
N9A C10A C15A 112.5(5) . . ?
C10A C11A C12A 119.1(6) . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A H11A 120.4 . . ?
C13A C12A C11A 120.7(6) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C12A C13A C14A 121.3(6) . . ?
C12A C13A H13A 119.4 . . ?
C14A C13A H13A 119.4 . . ?
C15A C14A C13A 118.5(5) . . ?
C15A C14A C17A 122.0(5) . . ?
C13A C14A C17A 119.4(5) . . ?
O16A C15A C14A 124.9(5) . . ?
O16A C15A C10A 115.8(5) . . ?
C14A C15A C10A 119.3(5) . . ?
C15A O16A Fe2 125.2(3) . . ?
O19A C17A O18A 120.9(5) . . ?
O19A C17A C14A 120.2(5) . . ?
O18A C17A C14A 118.9(5) . . ?
C17A O18A Fe2 131.3(4) . . ?
O21A C20A N22A 122.6(5) . . ?
O21A C20A C4A 120.0(5) . . ?
N22A C20A C4A 117.3(5) . . ?
C20A N22A C23A 128.3(5) . . ?
C20A N22A H22A 115.8 . . ?
C23A N22A H22A 115.8 . . ?
C24A C23A C28A 121.2(5) . . ?
C24A C23A N22A 124.3(5) . . ?
C28A C23A N22A 114.4(5) . . ?
C25A C24A C23A 119.5(6) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C26A C25A C24A 120.4(5) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C25A C26A C27A 121.9(5) . . ?
C25A C26A H26A 119.1 . . ?
C27A C26A H26A 119.1 . . ?
C28A C27A C26A 117.6(5) . . ?
C28A C27A C30A 124.2(5) . . ?
C26A C27A C30A 118.1(5) . . ?
O29A C28A C23A 117.6(5) . . ?
O29A C28A C27A 123.2(5) . . ?
C23A C28A C27A 119.2(5) . . ?
C28A O29A Fe1 126.4(3) . . ?
O32A C30A O31A 119.4(5) . . ?
O32A C30A C27A 120.5(5) . . ?
O31A C30A C27A 120.0(5) . . ?
C30A O31A Fe1 131.1(4) . . ?
C6B C1B C2B 118.8(5) . . ?
C6B C1B C7B 118.7(5) . . ?
C2B C1B C7B 122.3(5) . . ?
C3B C2B C1B 120.5(5) . . ?
C3B C2B H2B 119.8 . . ?
C1B C2B H2B 119.8 . . ?
C2B C3B C4B 120.4(5) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C5B C4B C3B 119.2(5) . . ?
C5B C4B C20B 123.3(5) . . ?
C3B C4B C20B 117.5(5) . . ?
C6B C5B C4B 120.4(5) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 119.8 . . ?
C5B C6B C1B 120.7(5) . . ?
C5B C6B H6B 119.6 . . ?
C1B C6B H6B 119.6 . . ?
O8B C7B N9B 123.5(5) . . ?
O8B C7B C1B 121.2(5) . . ?
N9B C7B C1B 115.3(5) . . ?
C7B N9B C10B 130.5(5) . . ?
C7B N9B H9B 114.7 . . ?
C10B N9B H9B 114.7 . . ?
C15B C10B N9B 127.2(5) . . ?
C15B C10B C11B 120.9(5) . . ?
N9B C10B C11B 111.8(5) . . ?
O16B C11B C12B 124.8(5) . . ?
O16B C11B C10B 115.3(5) . . ?
C12B C11B C10B 119.9(5) . . ?
C13B C12B C11B 117.3(5) . . ?
C13B C12B C17B 120.4(5) . . ?
C11B C12B C17B 122.3(5) . . ?
C14B C13B C12B 121.8(5) . . ?
C14B C13B H13B 119.1 . . ?
C12B C13B H13B 119.1 . . ?
C13B C14B C15B 120.9(5) . . ?
C13B C14B H14B 119.5 . . ?
C15B C14B H14B 119.5 . . ?
C10B C15B C14B 119.0(5) . . ?
C10B C15B H15B 120.5 . . ?
C14B C15B H15B 120.5 . . ?
C11B O16B Fe2 127.3(3) . . ?
O19B C17B O18B 120.5(5) . . ?
O19B C17B C12B 119.8(5) . . ?
O18B C17B C12B 119.7(5) . . ?
C17B O18B Fe2 131.7(3) . . ?
O21B C20B N22B 122.7(5) . . ?
O21B C20B C4B 121.3(5) . . ?
N22B C20B C4B 116.0(5) . . ?
C20B N22B C23B 128.7(5) . . ?
C20B N22B H22B 115.6 . . ?
C23B N22B H22B 115.6 . . ?
C28B C23B N22B 125.0(5) . . ?
C28B C23B C24B 120.6(5) . . ?
N22B C23B C24B 114.3(5) . . ?
O29B C24B C25B 126.5(5) . . ?
O29B C24B C23B 115.2(5) . . ?
C25B C24B C23B 118.3(5) . . ?
C24B C25B C26B 119.7(5) . . ?
C24B C25B C30B 122.3(5) . . ?
C26B C25B C30B 118.0(5) . . ?
C27B C26B C25B 121.4(5) . . ?
C27B C26B H26B 119.3 . . ?
C25B C26B H26B 119.3 . . ?
C28B C27B C26B 119.4(5) . . ?
C28B C27B H27B 120.3 . . ?
C26B C27B H27B 120.3 . . ?
C23B C28B C27B 120.5(6) . . ?
C23B C28B H28B 119.8 . . ?
C27B C28B H28B 119.8 . . ?
C24B O29B Fe1 129.6(3) . . ?
O32B C30B O31B 121.0(5) . . ?
O32B C30B C25B 119.6(5) . . ?
O31B C30B C25B 119.3(5) . . ?
C30B O31B Fe1 132.5(4) . . ?
C2C C1C C6C 119.9(5) . . ?
C2C C1C C7C 116.4(5) . . ?
C6C C1C C7C 123.7(5) . . ?
C1C C2C C3C 119.7(5) . . ?
C1C C2C H2C 120.1 . . ?
C3C C2C H2C 120.1 . . ?
C4C C3C C2C 120.4(5) . . ?
C4C C3C H3C 119.8 . . ?
C2C C3C H3C 119.8 . . ?
C5C C4C C3C 119.6(5) . . ?
C5C C4C C20C 116.9(5) . . ?
C3C C4C C20C 123.4(5) . . ?
C4C C5C C6C 120.7(5) . . ?
C4C C5C H5C 119.7 . . ?
C6C C5C H5C 119.7 . . ?
C1C C6C C5C 119.5(5) . . ?
C1C C6C H6C 120.3 . . ?
C5C C6C H6C 120.3 . . ?
O8C C7C N9C 122.8(5) . . ?
O8C C7C C1C 119.9(5) . . ?
N9C C7C C1C 117.2(5) . . ?
C7C N9C C10C 127.7(5) . . ?
C7C N9C H9C 116.1 . . ?
C10C N9C H9C 116.1 . . ?
C15C C10C C11C 122.4(5) . . ?
C15C C10C N9C 123.9(5) . . ?
C11C C10C N9C 113.5(5) . . ?
O16C C11C C10C 117.9(5) . . ?
O16C C11C C12C 124.2(5) . . ?
C10C C11C C12C 117.9(5) . . ?
C13C C12C C11C 118.5(5) . . ?
C13C C12C C17C 118.0(5) . . ?
C11C C12C C17C 123.5(5) . . ?
C14C C13C C12C 121.8(5) . . ?
C14C C13C H13C 119.1 . . ?
C12C C13C H13C 119.1 . . ?
C13C C14C C15C 119.7(5) . . ?
C13C C14C H14C 120.1 . . ?
C15C C14C H14C 120.1 . . ?
C10C C15C C14C 119.5(5) . . ?
C10C C15C H15C 120.3 . . ?
C14C C15C H15C 120.3 . . ?
C11C O16C Fe2 129.7(3) . . ?
O19C C17C O18C 119.9(5) . . ?
O19C C17C C12C 118.6(5) . . ?
O18C C17C C12C 121.5(5) . . ?
C17C O18C Fe2 132.2(4) . . ?
O21C C20C N22C 123.4(5) . . ?
O21C C20C C4C 120.8(5) . . ?
N22C C20C C4C 115.6(5) . . ?
H1WA O1W H1WB 104.5 . . ?
C20C N22C C23C 128.8(5) . . ?
C20C N22C H22C 115.6 . . ?
C23C N22C H22C 115.6 . . ?
C28C C23C N22C 123.6(5) . . ?
C28C C23C C24C 121.7(5) . . ?
N22C C23C C24C 114.7(4) . . ?
O29C C24C C25C 124.4(5) . . ?
O29C C24C C23C 117.2(5) . . ?
C25C C24C C23C 118.3(5) . . ?
C26C C25C C24C 119.0(5) . . ?
C26C C25C C30C 118.9(5) . . ?
C24C C25C C30C 122.1(5) . . ?
C27C C26C C25C 121.3(5) . . ?
C27C C26C H26C 119.3 . . ?
C25C C26C H26C 119.3 . . ?
C26C C27C C28C 120.8(5) . . ?
C26C C27C H27C 119.6 . . ?
C28C C27C H27C 119.6 . . ?
C23C C28C C27C 118.9(5) . . ?
C23C C28C H28C 120.6 . . ?
C27C C28C H28C 120.6 . . ?
C24C O29C Fe1 127.8(3) . . ?
O32C C30C O31C 120.2(5) . . ?
O32C C30C C25C 119.8(5) . . ?
O31C C30C C25C 120.0(5) . . ?
C30C O31C Fe1 131.2(3) . . ?
N3D C1D N4D 121.0(6) . . ?
N3D C1D N2D 119.8(6) . . ?
N4D C1D N2D 119.2(6) . . ?
C1D N2D H2DA 120.0 . . ?
C1D N2D H2DB 120.0 . . ?
H2DA N2D H2DB 120.0 . . ?
C1D N3D H3DA 120.0 . . ?
C1D N3D H3DB 120.0 . . ?
H3DA N3D H3DB 120.0 . . ?
C1D N4D H4DA 120.0 . . ?
C1D N4D H4DB 120.0 . . ?
H4DA N4D H4DB 120.0 . . ?
N2E C1E N3E 119.6(5) . . ?
N2E C1E N4E 120.6(5) . . ?
N3E C1E N4E 119.8(5) . . ?
C1E N2E H2EA 120.0 . . ?
C1E N2E H2EB 120.0 . . ?
H2EA N2E H2EB 120.0 . . ?
C1E N3E H3EA 120.0 . . ?
C1E N3E H3EB 120.0 . . ?
H3EA N3E H3EB 120.0 . . ?
C1E N4E H4EA 120.0 . . ?
C1E N4E H4EB 120.0 . . ?
H4EA N4E H4EB 120.0 . . ?
N3F C1F N4F 120.4(5) . . ?
N3F C1F N2F 120.5(6) . . ?
N4F C1F N2F 119.0(5) . . ?
C1F N2F H2FA 120.0 . . ?
C1F N2F H2FB 120.0 . . ?
H2FA N2F H2FB 120.0 . . ?
C1F N3F H3FA 120.0 . . ?
C1F N3F H3FB 120.0 . . ?
H3FA N3F H3FB 120.0 . . ?
C1F N4F H4FA 120.0 . . ?
C1F N4F H4FB 120.0 . . ?
H4FA N4F H4FB 120.0 . . ?
N3G C1G N4G 119.7(6) . . ?
N3G C1G N2G 121.1(6) . . ?
N4G C1G N2G 119.2(6) . . ?
C1G N2G H2GA 120.0 . . ?
C1G N2G H2GB 120.0 . . ?
H2GA N2G H2GB 120.0 . . ?
C1G N3G H3GA 120.0 . . ?
C1G N3G H3GB 120.0 . . ?
H3GA N3G H3GB 120.0 . . ?
C1G N4G H4GA 120.0 . . ?
C1G N4G H4GB 120.0 . . ?
H4GA N4G H4GB 120.0 . . ?
N2H C1H N3H 119.4(5) . . ?
N2H C1H N4H 120.1(5) . . ?
N3H C1H N4H 120.6(5) . . ?
C1H N2H H2HA 120.0 . . ?
C1H N2H H2HB 120.0 . . ?
H2HA N2H H2HB 120.0 . . ?
C1H N3H H3HA 120.0 . . ?
C1H N3H H3HB 120.0 . . ?
H3HA N3H H3HB 120.0 . . ?
C1H N4H H4HA 120.0 . . ?
C1H N4H H4HB 120.0 . . ?
H4HA N4H H4HB 120.0 . . ?
H7WA O7W H7WB 90.5 . . ?
C1AA N2AA H2A1 120.0 . . ?
C1AA N2AA H2A2 120.0 . . ?
H2A1 N2AA H2A2 120.0 . . ?
N4AA C1AA N2AA 121.7(11) . . ?
N4AA C1AA N3AA 120.0(9) . . ?
N2AA C1AA N3AA 118.4(12) . . ?
C1AA N3AA H3AA 120.0 . . ?
C1AA N3AA H3AB 120.0 . . ?
H3AA N3AA H3AB 120.0 . . ?
C1AA N4AA H4AA 120.0 . . ?
C1AA N4AA H4AB 120.0 . . ?
H4AA N4AA H4AB 120.0 . . ?
N4BB C1BB N3BB 121(4) . . ?
N4BB C1BB N2BB 124(4) . . ?
N3BB C1BB N2BB 115(4) . . ?
C1BB N3BB H3BA 120.0 . . ?
C1BB N3BB H3BB 120.0 . . ?
H3BA N3BB H3BB 120.0 . . ?
C1BB N4BB H4BA 120.0 . . ?
C1BB N4BB H4BB 120.0 . . ?
H4BA N4BB H4BB 120.0 . . ?
H5WA O5W H5WB 109.5 . . ?
H4XA O4X H4XB 104.5 . . ?
C1BB N2BB H2B1 120.0 . . ?
C1BB N2BB H2B2 120.0 . . ?
H2B1 N2BB H2B2 120.0 . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.098

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeH4Br
_database_code_depnum_ccdc_archive 'CCDC 2048189'
loop_
_audit_author_name
_audit_author_address
'Hatem Titi'
;McGill University
Canada
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
"(guanidinium)6Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.4H2O"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H162 Fe4 N48 O57'
_chemical_formula_weight         3700.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.027(4)
_cell_length_b                   9.8262(8)
_cell_length_c                   20.9293(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.536(4)
_cell_angle_gamma                90
_cell_volume                     8437.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6200
_cell_measurement_theta_min      5.270
_cell_measurement_theta_max      72.265

_exptl_crystal_description       Rodes
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             3844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.572
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42656
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.304
_diffrn_reflns_theta_max         72.265
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             8023
_reflns_number_gt                6204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury 4.0 (Wood 2020)'
_computing_publication_material  'enCIFer 2020.2.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+47.2731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8023
_refine_ls_number_parameters     659
_refine_ls_number_restraints     571
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2041
_refine_ls_wR_factor_gt          0.1909
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1B C 0.47911(10) 0.3956(4) 0.3559(2) 0.0325(9) Uani 1 1 d . . . . .
Fe01 Fe 0.34999(2) 0.58305(7) 0.21219(3) 0.02923(19) Uani 1 1 d . . . . .
C2B C 0.48041(11) 0.4994(5) 0.4020(2) 0.0366(10) Uani 1 1 d . . . . .
H2B H 0.461528 0.526752 0.411285 0.044 Uiso 1 1 calc R U . . .
O4W O 0.3168(3) 0.3616(10) 0.0212(5) 0.093(3) Uani 0.5 1 d . . P . .
H4WA H 0.336538 0.349633 0.051215 0.139 Uiso 0.5 1 d R U P . .
H4WB H 0.298497 0.346613 0.032634 0.139 Uiso 0.5 1 d R U P . .
C3B C 0.50973(11) 0.5616(5) 0.4339(2) 0.0391(10) Uani 1 1 d . . . . .
H3B H 0.510234 0.631792 0.463982 0.047 Uiso 1 1 calc R U . . .
C4B C 0.53826(11) 0.5223(5) 0.4222(2) 0.0347(9) Uani 1 1 d . . . . .
C5B C 0.53689(12) 0.4195(5) 0.3753(3) 0.0471(12) Uani 1 1 d . . . . .
H5B H 0.555840 0.391889 0.366340 0.057 Uiso 1 1 calc R U . . .
C6B C 0.50759(12) 0.3588(6) 0.3422(2) 0.0458(12) Uani 1 1 d . . . . .
H6B H 0.506886 0.292261 0.310224 0.055 Uiso 1 1 calc R U . . .
C7B C 0.44800(10) 0.3240(4) 0.3192(2) 0.0327(9) Uani 1 1 d . . . . .
O8B O 0.44360(8) 0.2841(4) 0.26123(15) 0.0475(8) Uani 1 1 d . . . . .
H9B H 0.4324(12) 0.331(6) 0.393(3) 0.047(15) Uiso 1 1 d . . . . .
N9B N 0.42642(9) 0.3083(4) 0.35247(18) 0.0336(8) Uani 1 1 d . . . . .
C10B C 0.39505(10) 0.2491(4) 0.3237(2) 0.0322(9) Uani 1 1 d . . . . .
C15B C 0.38730(13) 0.1287(5) 0.3495(3) 0.0460(11) Uani 1 1 d . . . . .
H15B H 0.402606 0.086476 0.385123 0.055 Uiso 1 1 calc R U . . .
C14B C 0.35664(14) 0.0705(5) 0.3224(3) 0.0554(13) Uani 1 1 d . . . . .
H14B H 0.351220 -0.009568 0.340216 0.066 Uiso 1 1 calc R U . . .
C13B C 0.33461(13) 0.1321(5) 0.2693(3) 0.0498(12) Uani 1 1 d . . . . .
H13B H 0.314288 0.092114 0.250806 0.060 Uiso 1 1 calc R U . . .
C12B C 0.34174(11) 0.2538(5) 0.2419(2) 0.0377(10) Uani 1 1 d . . . . .
C11B C 0.37213(10) 0.3182(4) 0.2714(2) 0.0303(8) Uani 1 1 d . . . . .
O16B O 0.38025(7) 0.4368(3) 0.25150(15) 0.0348(7) Uani 1 1 d . . . . .
C17B C 0.31703(12) 0.3105(5) 0.1822(3) 0.0465(11) Uani 1 1 d . . . . .
O18B O 0.31954(8) 0.4321(3) 0.16238(16) 0.0427(8) Uani 1 1 d . . . . .
O19B O 0.29394(12) 0.2365(5) 0.1517(3) 0.0988(18) Uani 1 1 d . U . . .
H22B H 0.600068 0.513616 0.402040 0.148 Uiso 1 1 d R U . . .
O1 O 0.4337(3) 0.5675(13) 0.2225(6) 0.044(3) Uani 0.25 1 d . . P . .
H1A H 0.440872 0.483689 0.219059 0.065 Uiso 0.25 1 d R U P . .
H1B H 0.415206 0.597789 0.193996 0.065 Uiso 0.25 1 d R U P . .
N22B N 0.59546(9) 0.5698(4) 0.43997(17) 0.0368(8) Uani 1 1 d . . . . .
C23B C 0.62721(10) 0.6255(5) 0.4685(2) 0.0348(9) Uani 1 1 d . . . . .
C24B C 0.64448(10) 0.6495(5) 0.4221(2) 0.0324(9) Uani 1 1 d . . . . .
C25B C 0.67610(11) 0.7079(5) 0.4462(2) 0.0374(10) Uani 1 1 d . . . . .
C26B C 0.68930(12) 0.7314(6) 0.5150(2) 0.0480(12) Uani 1 1 d . . . . .
H26B H 0.710187 0.767490 0.531268 0.058 Uiso 1 1 calc R U . . .
C27B C 0.67219(13) 0.7026(6) 0.5589(2) 0.0540(14) Uani 1 1 d . . . . .
H27B H 0.681710 0.717682 0.604446 0.065 Uiso 1 1 calc R U . . .
C28B C 0.64060(12) 0.6507(6) 0.5358(2) 0.0467(12) Uani 1 1 d . . . . .
H28B H 0.628781 0.633325 0.565500 0.056 Uiso 1 1 calc R U . . .
O29B O 0.62986(7) 0.6199(3) 0.35830(14) 0.0382(7) Uani 1 1 d . . . . .
C30B C 0.69474(11) 0.7511(5) 0.4003(2) 0.0387(10) Uani 1 1 d . . . . .
O31B O 0.68555(7) 0.7155(3) 0.33890(15) 0.0415(8) Uani 1 1 d . . . . .
O32B O 0.71923(9) 0.8259(4) 0.42279(18) 0.0604(11) Uani 1 1 d . . . . .
C1V C 0.5125(4) 0.7458(7) 0.2342(8) 0.036(3) Uani 0.5 1 d G . P A -1
H1V H 0.521483 0.663685 0.226281 0.043 Uiso 0.5 1 calc R U P A -1
C2V C 0.5161(3) 0.8619(13) 0.1992(6) 0.037(3) Uani 0.5 1 d DG . P A -1
C3V C 0.5028(3) 0.9846(7) 0.2111(5) 0.050(3) Uani 0.5 1 d G . P A -1
H3V H 0.505202 1.062341 0.187692 0.060 Uiso 0.5 1 calc R U P A -1
C4V C 0.4858(3) 0.9912(8) 0.2580(5) 0.052(3) Uani 0.5 1 d G . P A -1
H4V H 0.476910 1.073288 0.266007 0.062 Uiso 0.5 1 calc R U P A -1
C5V C 0.4822(3) 0.8750(14) 0.2931(5) 0.046(4) Uani 0.5 1 d DG . P A -1
C6V C 0.4956(4) 0.7523(8) 0.2812(8) 0.040(4) Uani 0.5 1 d G . P A -1
H6V H 0.493191 0.674632 0.304598 0.049 Uiso 0.5 1 calc R U P A -1
C7V C 0.4641(4) 0.889(2) 0.3436(8) 0.038(4) Uani 0.5 1 d D . P A -1
C8V C 0.5338(4) 0.8538(18) 0.1475(8) 0.034(4) Uani 0.5 1 d D . P A -1
O9V O 0.4724(9) 0.960(3) 0.3913(12) 0.076(7) Uani 0.5 1 d . . P A -1
O10V O 0.5227(9) 0.919(3) 0.0936(11) 0.067(6) Uani 0.5 1 d . . P A -1
H6A H 0.4325(12) 0.758(5) 0.295(3) 0.040(14) Uiso 1 1 d . . . . .
N6A N 0.43864(10) 0.7928(4) 0.3345(2) 0.0434(9) Uani 1 1 d . . . . .
C7A C 0.41754(11) 0.7688(5) 0.3729(2) 0.0377(10) Uani 1 1 d . . . . .
C8A C 0.38603(10) 0.7217(4) 0.3364(2) 0.0304(8) Uani 1 1 d . . . . .
C9A C 0.36450(11) 0.6859(5) 0.3726(2) 0.0348(9) Uani 1 1 d . . . . .
C10A C 0.37429(14) 0.7034(6) 0.4422(2) 0.0530(13) Uani 1 1 d . . . . .
H10A H 0.359871 0.682287 0.466095 0.064 Uiso 1 1 calc R U . . .
C11A C 0.40480(15) 0.7513(7) 0.4758(3) 0.0650(16) Uani 1 1 d . . . . .
H11A H 0.410798 0.762308 0.522052 0.078 Uiso 1 1 calc R U . . .
C12A C 0.42672(14) 0.7833(6) 0.4414(3) 0.0560(14) Uani 1 1 d . . . . .
H12A H 0.447498 0.814336 0.464414 0.067 Uiso 1 1 calc R U . . .
O13A O 0.37859(7) 0.7182(3) 0.27002(14) 0.0327(6) Uani 1 1 d . . . . .
C14A C 0.33153(11) 0.6308(5) 0.3401(2) 0.0364(9) Uani 1 1 d . . . . .
O15A O 0.32502(7) 0.5801(3) 0.28090(15) 0.0378(7) Uani 1 1 d . . . . .
O16A O 0.31033(9) 0.6338(4) 0.36969(18) 0.0554(10) Uani 1 1 d . . . . .
C1Z C 0.4044(10) 0.948(3) 0.1548(19) 0.066(3) Uani 0.42(3) 1 d . U P B 1
N2Z N 0.4102(6) 1.0495(16) 0.1188(14) 0.075(5) Uani 0.42(3) 1 d . U P B 1
H2ZA H 0.423169 1.038177 0.095075 0.090 Uiso 0.42(3) 1 calc R U P B 1
H2ZB H 0.400972 1.127126 0.119115 0.090 Uiso 0.42(3) 1 calc R U P B 1
O2W O 0.38874(18) 0.3178(7) 0.1324(3) 0.0491(17) Uani 0.5 1 d . . P . .
H2WA H 0.406378 0.342761 0.173692 0.074 Uiso 0.5 1 d R U P . .
H2WB H 0.377768 0.405730 0.135342 0.074 Uiso 0.5 1 d R U P . .
N3Z N 0.4163(7) 0.835(3) 0.1574(14) 0.043(4) Uani 0.42(3) 1 d . U P B 1
H3Z1 H 0.429522 0.817717 0.134746 0.052 Uiso 0.42(3) 1 calc R U P B 1
H3Z2 H 0.411588 0.773369 0.181911 0.052 Uiso 0.42(3) 1 calc R U P B 1
N4Z N 0.3799(6) 0.965(3) 0.1847(13) 0.071(5) Uani 0.42(3) 1 d . U P B 1
H4Z1 H 0.373748 0.897502 0.204012 0.085 Uiso 0.42(3) 1 calc R U P B 1
H4Z2 H 0.370839 1.043513 0.183948 0.085 Uiso 0.42(3) 1 calc R U P B 1
C1C C 0.2692(2) 0.0958(8) -0.0336(4) 0.090(2) Uani 1 1 d . . . . .
N2C N 0.26638(19) 0.2055(7) -0.0727(4) 0.113(3) Uani 1 1 d . . . . .
H2CA H 0.282263 0.262211 -0.065896 0.136 Uiso 1 1 calc R U . . .
H2CB H 0.248654 0.219365 -0.104603 0.136 Uiso 1 1 calc R U . . .
N3C N 0.2957(2) 0.0752(8) 0.0141(4) 0.138(3) Uani 1 1 d . U . . .
H3CA H 0.297767 0.003569 0.038652 0.165 Uiso 1 1 calc R U . . .
H3CB H 0.311433 0.132935 0.021451 0.165 Uiso 1 1 calc R U . . .
N4C N 0.24449(18) 0.0078(7) -0.0461(4) 0.110(2) Uani 1 1 d . . . . .
H4CA H 0.246243 -0.064384 -0.022015 0.132 Uiso 1 1 d R U . . .
H4CB H 0.226913 -0.011344 -0.077265 0.132 Uiso 1 1 d R U . . .
O21B O 0.57007(9) 0.6619(5) 0.51002(18) 0.0668(12) Uani 1 1 d . . . . .
C1D C 0.24653(12) 0.4038(6) 0.2764(3) 0.0496(12) Uani 1 1 d . . . . .
N2D N 0.22203(12) 0.3192(6) 0.2544(3) 0.0725(16) Uani 1 1 d . . . . .
H2DA H 0.211431 0.291686 0.280877 0.087 Uiso 1 1 calc R U . . .
H2DB H 0.216568 0.291252 0.213604 0.087 Uiso 1 1 calc R U . . .
N3D N 0.25475(11) 0.4458(5) 0.3379(2) 0.0616(13) Uani 1 1 d . . . . .
H3DA H 0.244142 0.418309 0.364314 0.074 Uiso 1 1 calc R U . . .
H3DB H 0.270807 0.501288 0.352275 0.074 Uiso 1 1 calc R U . . .
N4D N 0.26280(13) 0.4465(6) 0.2355(3) 0.0798(18) Uani 1 1 d . . . . .
H4DA H 0.278816 0.502113 0.249870 0.096 Uiso 1 1 calc R U . . .
H4DB H 0.257332 0.418515 0.194715 0.096 Uiso 1 1 calc R U . . .
O1W O 0.54398(15) 0.9475(8) 0.4412(3) 0.124(2) Uani 1 1 d . . . . .
H1WA H 0.551292 0.867427 0.460710 0.187 Uiso 1 1 d R U . . .
H1WB H 0.522052 0.944740 0.427980 0.187 Uiso 1 1 d R U . . .
C20B C 0.56939(11) 0.5896(5) 0.4610(2) 0.0400(10) Uani 1 1 d . . . . .
C1Q C 0.4091(7) 0.969(2) 0.1692(13) 0.066(3) Uani 0.58(3) 1 d . U P B 2
N2Q N 0.4242(4) 1.0788(12) 0.1552(9) 0.074(3) Uani 0.58(3) 1 d . U P B 2
H2QA H 0.422050 1.156350 0.172457 0.089 Uiso 0.58(3) 1 calc R U P B 2
H2QB H 0.436046 1.071846 0.128795 0.089 Uiso 0.58(3) 1 calc R U P B 2
N3Q N 0.4168(7) 0.848(3) 0.1417(13) 0.084(6) Uani 0.58(3) 1 d . U P B 2
H3Q1 H 0.409297 0.771398 0.150756 0.101 Uiso 0.58(3) 1 calc R U P B 2
H3Q2 H 0.428916 0.850025 0.115752 0.101 Uiso 0.58(3) 1 calc R U P B 2
N4Q N 0.3915(5) 0.975(3) 0.2075(10) 0.080(4) Uani 0.58(3) 1 d . U P B 2
H4Q1 H 0.388865 1.050926 0.225573 0.096 Uiso 0.58(3) 1 calc R U P B 2
H4Q2 H 0.382028 0.902543 0.215633 0.096 Uiso 0.58(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1B C6B 1.387(6) . ?
C1B C2B 1.395(6) . ?
C1B C7B 1.502(6) . ?
Fe01 O16B 1.947(3) . ?
Fe01 O29B 1.957(3) 2_655 ?
Fe01 O13A 1.961(3) . ?
Fe01 O15A 2.038(3) . ?
Fe01 O18B 2.045(3) . ?
Fe01 O31B 2.047(3) 2_655 ?
C2B C3B 1.379(6) . ?
C2B H2B 0.9300 . ?
O4W H4WA 0.9006 . ?
O4W H4WB 0.9001 . ?
C3B C4B 1.377(6) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.399(6) . ?
C4B C20B 1.495(6) . ?
C5B C6B 1.378(7) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B O8B 1.233(5) . ?
C7B N9B 1.327(6) . ?
N9B C10B 1.426(5) . ?
N9B H9B 0.85(5) . ?
C10B C15B 1.383(6) . ?
C10B C11B 1.407(6) . ?
C15B C14B 1.392(7) . ?
C15B H15B 0.9300 . ?
C14B C13B 1.366(8) . ?
C14B H14B 0.9300 . ?
C13B C12B 1.399(7) . ?
C13B H13B 0.9300 . ?
C12B C11B 1.416(6) . ?
C12B C17B 1.485(7) . ?
C11B O16B 1.320(5) . ?
C17B O19B 1.241(6) . ?
C17B O18B 1.279(6) . ?
O1 H1A 0.8900 . ?
O1 H1B 0.8900 . ?
N22B C20B 1.337(6) . ?
N22B C23B 1.425(6) . ?
N22B H22B 1.0338 . ?
C23B C28B 1.374(6) . ?
C23B C24B 1.409(6) . ?
C24B O29B 1.326(5) . ?
C24B C25B 1.421(6) . ?
C25B C26B 1.398(6) . ?
C25B C30B 1.488(7) . ?
C26B C27B 1.369(7) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.395(7) . ?
C27B H27B 0.9300 . ?
C28B H28B 0.9300 . ?
C30B O32B 1.254(5) . ?
C30B O31B 1.274(5) . ?
C1V C2V 1.3900 . ?
C1V C6V 1.3900 . ?
C1V H1V 0.9300 . ?
C2V C3V 1.3900 . ?
C2V C8V 1.499(2) . ?
C3V C4V 1.3900 . ?
C3V H3V 0.9300 . ?
C4V C5V 1.3900 . ?
C4V H4V 0.9300 . ?
C5V C6V 1.3900 . ?
C5V C7V 1.500(2) . ?
C6V H6V 0.9300 . ?
C7V O9V 1.19(3) . ?
C7V N6A 1.413(19) . ?
C8V O10V 1.26(3) . ?
N6A C7A 1.403(6) . ?
N6A H6A 0.87(5) . ?
C7A C12A 1.374(7) . ?
C7A C8A 1.418(6) . ?
C8A O13A 1.330(5) . ?
C8A C9A 1.407(6) . ?
C9A C10A 1.400(6) . ?
C9A C14A 1.479(6) . ?
C10A C11A 1.372(8) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.385(8) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C14A O16A 1.247(5) . ?
C14A O15A 1.286(5) . ?
C1Z N3Z 1.22(5) . ?
C1Z N2Z 1.32(4) . ?
C1Z N4Z 1.39(5) . ?
N2Z H2ZA 0.8600 . ?
N2Z H2ZB 0.8600 . ?
O2W H2WA 0.9942 . ?
O2W H2WB 0.9957 . ?
N3Z H3Z1 0.8600 . ?
N3Z H3Z2 0.8600 . ?
N4Z H4Z1 0.8600 . ?
N4Z H4Z2 0.8600 . ?
C1C N3C 1.285(10) . ?
C1C N4C 1.335(10) . ?
C1C N2C 1.336(9) . ?
N2C H2CA 0.8600 . ?
N2C H2CB 0.8600 . ?
N3C H3CA 0.8600 . ?
N3C H3CB 0.8600 . ?
N4C H4CA 0.8599 . ?
N4C H4CB 0.8576 . ?
O21B C20B 1.241(6) . ?
C1D N3D 1.296(7) . ?
C1D N2D 1.312(7) . ?
C1D N4D 1.325(7) . ?
N2D H2DA 0.8600 . ?
N2D H2DB 0.8600 . ?
N3D H3DA 0.8600 . ?
N3D H3DB 0.8600 . ?
N4D H4DA 0.8600 . ?
N4D H4DB 0.8600 . ?
O1W H1WA 0.8986 . ?
O1W H1WB 0.9002 . ?
C1Q N4Q 1.26(3) . ?
C1Q N2Q 1.34(3) . ?
C1Q N3Q 1.41(4) . ?
N2Q H2QA 0.8600 . ?
N2Q H2QB 0.8600 . ?
N3Q H3Q1 0.8600 . ?
N3Q H3Q2 0.8600 . ?
N4Q H4Q1 0.8600 . ?
N4Q H4Q2 0.8600 . ?

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
C6B C1B C2B 118.6(4) . . ?
C6B C1B C7B 118.6(4) . . ?
C2B C1B C7B 122.7(4) . . ?
O16B Fe01 O29B 93.64(13) . 2_655 ?
O16B Fe01 O13A 91.36(13) . . ?
O29B Fe01 O13A 90.10(13) 2_655 . ?
O16B Fe01 O15A 96.83(13) . . ?
O29B Fe01 O15A 169.08(14) 2_655 . ?
O13A Fe01 O15A 86.57(12) . . ?
O16B Fe01 O18B 85.65(13) . . ?
O29B Fe01 O18B 96.39(14) 2_655 . ?
O13A Fe01 O18B 173.01(13) . . ?
O15A Fe01 O18B 87.51(13) . . ?
O16B Fe01 O31B 171.53(14) . 2_655 ?
O29B Fe01 O31B 85.38(12) 2_655 2_655 ?
O13A Fe01 O31B 97.05(13) . 2_655 ?
O15A Fe01 O31B 84.71(12) . 2_655 ?
O18B Fe01 O31B 86.11(14) . 2_655 ?
C3B C2B C1B 119.9(4) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
H4WA O4W H4WB 120.7 . . ?
C4B C3B C2B 121.6(4) . . ?
C4B C3B H3B 119.2 . . ?
C2B C3B H3B 119.2 . . ?
C3B C4B C5B 118.4(4) . . ?
C3B C4B C20B 118.7(4) . . ?
C5B C4B C20B 122.8(4) . . ?
C6B C5B C4B 120.2(4) . . ?
C6B C5B H5B 119.9 . . ?
C4B C5B H5B 119.9 . . ?
C5B C6B C1B 121.0(4) . . ?
C5B C6B H6B 119.5 . . ?
C1B C6B H6B 119.5 . . ?
O8B C7B N9B 123.7(4) . . ?
O8B C7B C1B 120.0(4) . . ?
N9B C7B C1B 116.3(4) . . ?
C7B N9B C10B 123.3(4) . . ?
C7B N9B H9B 117(4) . . ?
C10B N9B H9B 119(4) . . ?
C15B C10B C11B 121.4(4) . . ?
C15B C10B N9B 119.5(4) . . ?
C11B C10B N9B 119.0(4) . . ?
C10B C15B C14B 120.2(5) . . ?
C10B C15B H15B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C13B C14B C15B 119.3(5) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B H14B 120.3 . . ?
C14B C13B C12B 121.9(5) . . ?
C14B C13B H13B 119.1 . . ?
C12B C13B H13B 119.1 . . ?
C13B C12B C11B 119.4(4) . . ?
C13B C12B C17B 118.4(4) . . ?
C11B C12B C17B 122.2(4) . . ?
O16B C11B C10B 118.8(4) . . ?
O16B C11B C12B 123.7(4) . . ?
C10B C11B C12B 117.5(4) . . ?
C11B O16B Fe01 125.3(3) . . ?
O19B C17B O18B 120.9(5) . . ?
O19B C17B C12B 118.2(5) . . ?
O18B C17B C12B 120.9(4) . . ?
C17B O18B Fe01 128.0(3) . . ?
H1A O1 H1B 121.1 . . ?
C20B N22B C23B 126.8(4) . . ?
C20B N22B H22B 134.8 . . ?
C23B N22B H22B 98.4 . . ?
C28B C23B C24B 122.1(4) . . ?
C28B C23B N22B 123.5(4) . . ?
C24B C23B N22B 114.4(4) . . ?
O29B C24B C23B 117.9(4) . . ?
O29B C24B C25B 124.0(4) . . ?
C23B C24B C25B 118.1(4) . . ?
C26B C25B C24B 118.7(4) . . ?
C26B C25B C30B 119.2(4) . . ?
C24B C25B C30B 122.0(4) . . ?
C27B C26B C25B 121.5(5) . . ?
C27B C26B H26B 119.2 . . ?
C25B C26B H26B 119.2 . . ?
C26B C27B C28B 120.6(4) . . ?
C26B C27B H27B 119.7 . . ?
C28B C27B H27B 119.7 . . ?
C23B C28B C27B 119.0(4) . . ?
C23B C28B H28B 120.5 . . ?
C27B C28B H28B 120.5 . . ?
C24B O29B Fe01 128.1(3) . 2_655 ?
O32B C30B O31B 120.7(4) . . ?
O32B C30B C25B 118.7(4) . . ?
O31B C30B C25B 120.7(4) . . ?
C30B O31B Fe01 131.1(3) . 2_655 ?
C2V C1V C6V 120.0 . . ?
C2V C1V H1V 120.0 . . ?
C6V C1V H1V 120.0 . . ?
C1V C2V C3V 120.0 . . ?
C1V C2V C8V 119.9(11) . . ?
C3V C2V C8V 120.1(11) . . ?
C2V C3V C4V 120.0 . . ?
C2V C3V H3V 120.0 . . ?
C4V C3V H3V 120.0 . . ?
C5V C4V C3V 120.0 . . ?
C5V C4V H4V 120.0 . . ?
C3V C4V H4V 120.0 . . ?
C4V C5V C6V 120.0 . . ?
C4V C5V C7V 117.6(12) . . ?
C6V C5V C7V 122.4(12) . . ?
C5V C6V C1V 120.0 . . ?
C5V C6V H6V 120.0 . . ?
C1V C6V H6V 120.0 . . ?
O9V C7V N6A 122.4(19) . . ?
O9V C7V C5V 124(2) . . ?
N6A C7V C5V 113.0(12) . . ?
O10V C8V C2V 119(2) . . ?
C7A N6A C7V 130.0(7) . . ?
C7A N6A H6A 115(3) . . ?
C7V N6A H6A 113(3) . . ?
C12A C7A N6A 123.3(4) . . ?
C12A C7A C8A 121.5(4) . . ?
N6A C7A C8A 115.2(4) . . ?
O13A C8A C9A 124.5(4) . . ?
O13A C8A C7A 117.5(4) . . ?
C9A C8A C7A 118.0(4) . . ?
C10A C9A C8A 119.3(4) . . ?
C10A C9A C14A 118.0(4) . . ?
C8A C9A C14A 122.7(4) . . ?
C11A C10A C9A 121.1(5) . . ?
C11A C10A H10A 119.4 . . ?
C9A C10A H10A 119.4 . . ?
C10A C11A C12A 120.5(5) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A H11A 119.7 . . ?
C7A C12A C11A 119.5(5) . . ?
C7A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C8A O13A Fe01 124.9(3) . . ?
O16A C14A O15A 120.5(4) . . ?
O16A C14A C9A 120.5(4) . . ?
O15A C14A C9A 119.0(4) . . ?
C14A O15A Fe01 131.8(3) . . ?
N3Z C1Z N2Z 124(4) . . ?
N3Z C1Z N4Z 117(3) . . ?
N2Z C1Z N4Z 118(3) . . ?
C1Z N2Z H2ZA 120.0 . . ?
C1Z N2Z H2ZB 120.0 . . ?
H2ZA N2Z H2ZB 120.0 . . ?
H2WA O2W H2WB 89.0 . . ?
C1Z N3Z H3Z1 120.0 . . ?
C1Z N3Z H3Z2 120.0 . . ?
H3Z1 N3Z H3Z2 120.0 . . ?
C1Z N4Z H4Z1 120.0 . . ?
C1Z N4Z H4Z2 120.0 . . ?
H4Z1 N4Z H4Z2 120.0 . . ?
N3C C1C N4C 121.2(8) . . ?
N3C C1C N2C 119.9(9) . . ?
N4C C1C N2C 118.8(7) . . ?
C1C N2C H2CA 120.0 . . ?
C1C N2C H2CB 120.0 . . ?
H2CA N2C H2CB 120.0 . . ?
C1C N3C H3CA 120.0 . . ?
C1C N3C H3CB 120.0 . . ?
H3CA N3C H3CB 120.0 . . ?
C1C N4C H4CA 119.7 . . ?
C1C N4C H4CB 139.4 . . ?
H4CA N4C H4CB 99.6 . . ?
N3D C1D N2D 120.0(5) . . ?
N3D C1D N4D 120.0(5) . . ?
N2D C1D N4D 120.0(5) . . ?
C1D N2D H2DA 120.0 . . ?
C1D N2D H2DB 120.0 . . ?
H2DA N2D H2DB 120.0 . . ?
C1D N3D H3DA 120.0 . . ?
C1D N3D H3DB 120.0 . . ?
H3DA N3D H3DB 120.0 . . ?
C1D N4D H4DA 120.0 . . ?
C1D N4D H4DB 120.0 . . ?
H4DA N4D H4DB 120.0 . . ?
H1WA O1W H1WB 107.7 . . ?
O21B C20B N22B 122.9(4) . . ?
O21B C20B C4B 119.7(4) . . ?
N22B C20B C4B 117.4(4) . . ?
N4Q C1Q N2Q 122.1(19) . . ?
N4Q C1Q N3Q 124(2) . . ?
N2Q C1Q N3Q 114(2) . . ?
C1Q N2Q H2QA 120.0 . . ?
C1Q N2Q H2QB 120.0 . . ?
H2QA N2Q H2QB 120.0 . . ?
C1Q N3Q H3Q1 120.0 . . ?
C1Q N3Q H3Q2 120.0 . . ?
H3Q1 N3Q H3Q2 120.0 . . ?
C1Q N4Q H4Q1 120.0 . . ?
C1Q N4Q H4Q2 120.0 . . ?
H4Q1 N4Q H4Q2 120.0 . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuH1r
_database_code_depnum_ccdc_archive 'CCDC 2048190'
loop_
_audit_author_name
_audit_author_address
'Hatem Titi'
;McGill University
Canada
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_CuH1r               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Na3 Check 
RESPONSE: This alert is generated due to the large amount of disorder 
in the structure.
;
_vrf_PLAT420_CuH1r               
;
PROBLEM: D-H Without Acceptor       O1       --H1A      .     Please Check 
RESPONSE: no suitable acceptors were found around H-atom
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
"Na4Cu2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )2.3DMF"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H47 Cu2 N7 Na4 O20'
_chemical_formula_weight         1321.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5168(4)
_cell_length_b                   30.7906(11)
_cell_length_c                   14.0219(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.730(2)
_cell_angle_gamma                90
_cell_volume                     5815.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8957
_cell_measurement_theta_min      3.473
_cell_measurement_theta_max      72.816

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.897
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56134
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.473
_diffrn_reflns_theta_max         72.816
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11419
_reflns_number_gt                8957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury 4.0 (Wood 2020)'
_computing_publication_material  'enCIFer 2020.2.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1192P)²+6.6464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11419
_refine_ls_number_parameters     777
_refine_ls_number_restraints     921
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2202
_refine_ls_wR_factor_gt          0.2059
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu2 Cu 1.14759(4) 0.63363(2) 0.47792(4) 0.05185(19) Uani 1 1 d . . . . .
Cu1 Cu 0.44336(4) 0.59903(2) 1.04631(4) 0.05215(19) Uani 1 1 d . . . . .
Na3 Na 1.27173(16) 0.69607(6) 0.34751(13) 0.0697(5) Uani 1 1 d . . . . .
Na2 Na 0.49928(13) 0.64296(8) 0.42757(13) 0.0759(6) Uani 1 1 d . . . . .
Na1 Na 0.70211(14) 0.40898(7) 0.7532(2) 0.0947(8) Uani 1 1 d . . . . .
O16B O 0.4898(2) 0.56704(9) 0.9462(2) 0.0546(7) Uani 1 1 d . . . . .
O32B O 1.28246(19) 0.65335(11) 0.4862(2) 0.0594(7) Uani 1 1 d . . . . .
O16A O 0.5458(2) 0.63971(9) 1.02884(19) 0.0565(7) Uani 1 1 d . . . . .
O8B O 0.6773(2) 0.48169(10) 0.7436(2) 0.0618(8) Uani 1 1 d . . . . .
O32A O 1.1659(2) 0.61732(13) 0.3471(2) 0.0643(8) Uani 1 1 d . . . . .
O8A O 0.7963(2) 0.73633(11) 0.9312(2) 0.0654(8) Uani 1 1 d . . . . .
O31A O 1.1236(2) 0.59590(13) 0.2014(2) 0.0722(9) Uani 1 1 d . . . . .
O18A O 0.4075(2) 0.62784(10) 1.1597(2) 0.0638(8) Uani 1 1 d . . . . .
O29B O 1.1380(2) 0.63549(12) 0.61080(19) 0.0655(9) Uani 1 1 d . . . . .
O18B O 0.3199(2) 0.56744(10) 1.0449(2) 0.0646(8) Uani 1 1 d . . . . .
O29A O 1.0107(2) 0.61956(14) 0.4651(2) 0.0743(10) Uani 1 1 d . . . . .
O21B O 1.0824(2) 0.61320(14) 0.9392(2) 0.0761(10) Uani 1 1 d . . . . .
N9A N 0.6845(3) 0.68490(12) 0.9665(2) 0.0546(8) Uani 1 1 d . . . . .
H9A H 0.660403 0.659810 0.945413 0.065 Uiso 1 1 calc R U . . .
O19A O 0.4220(3) 0.66824(13) 1.2892(2) 0.0732(9) Uani 1 1 d . . . . .
O31B O 1.4291(2) 0.67126(13) 0.5516(2) 0.0719(9) Uani 1 1 d . . . . .
O21A O 0.6632(2) 0.64246(15) 0.4702(3) 0.0818(10) Uani 1 1 d . U . . .
N9B N 0.6006(2) 0.52794(11) 0.8383(3) 0.0533(8) Uani 1 1 d . . . . .
H9B H 0.608070 0.553422 0.866373 0.064 Uiso 1 1 calc R U . . .
O19B O 0.2037(2) 0.52140(12) 0.9957(3) 0.0836(11) Uani 1 1 d . . . . .
N22B N 1.0942(3) 0.61973(15) 0.7797(2) 0.0648(10) Uani 1 1 d . . . . .
H22B H 1.056696 0.619079 0.725375 0.078 Uiso 1 1 calc R U . . .
N22A N 0.8291(3) 0.63615(18) 0.4823(3) 0.0801(14) Uani 1 1 d . . . . .
H22A H 0.879870 0.634908 0.525758 0.096 Uiso 1 1 calc R U . . .
C10B C 0.5078(3) 0.50799(13) 0.8469(3) 0.0476(8) Uani 1 1 d . . . . .
C15B C 0.4491(3) 0.53133(12) 0.9092(3) 0.0469(8) Uani 1 1 d . . . . .
C27B C 1.3098(3) 0.65200(14) 0.6570(3) 0.0509(9) Uani 1 1 d . . . . .
C14A C 0.5340(3) 0.68321(14) 1.1715(3) 0.0541(9) Uani 1 1 d . . . . .
C28B C 1.2133(3) 0.64069(14) 0.6751(3) 0.0484(9) Uani 1 1 d . . . . .
C30A C 1.0991(3) 0.60935(16) 0.2795(3) 0.0558(10) Uani 1 1 d . . . . .
C15A C 0.5745(3) 0.67203(13) 1.0848(3) 0.0499(9) Uani 1 1 d . . . . .
C7A C 0.7449(3) 0.70481(14) 0.9083(3) 0.0497(8) Uani 1 1 d . . . . .
C27A C 0.9917(3) 0.61657(16) 0.2920(3) 0.0536(9) Uani 1 1 d . . . . .
C7B C 0.6790(3) 0.51431(14) 0.7944(3) 0.0518(9) Uani 1 1 d . . . . .
C10A C 0.6541(3) 0.69800(13) 1.0556(3) 0.0521(9) Uani 1 1 d . . . . .
C17A C 0.4499(3) 0.65880(15) 1.2078(3) 0.0567(10) Uani 1 1 d . . . . .
C23B C 1.1931(3) 0.63282(16) 0.7712(3) 0.0567(10) Uani 1 1 d . . . . .
C14B C 0.3553(3) 0.51448(13) 0.9258(3) 0.0523(9) Uani 1 1 d . . . . .
C1A C 0.7449(3) 0.68540(14) 0.8102(3) 0.0512(9) Uani 1 1 d . . . . .
C11B C 0.4749(3) 0.47021(14) 0.8029(3) 0.0545(9) Uani 1 1 d . . . . .
H11B H 0.515288 0.455117 0.761559 0.065 Uiso 1 1 calc R U . . .
C1B C 0.7701(3) 0.54171(14) 0.8096(3) 0.0523(9) Uani 1 1 d . . . . .
C26A C 0.9241(3) 0.61918(17) 0.2111(3) 0.0599(11) Uani 1 1 d . . . . .
H26A H 0.947912 0.615799 0.149681 0.072 Uiso 1 1 calc R U . . .
C17B C 0.2891(3) 0.53523(14) 0.9916(3) 0.0586(10) Uani 1 1 d . . . . .
C30B C 1.3429(3) 0.65984(15) 0.5606(3) 0.0516(9) Uani 1 1 d . . . . .
C4B C 0.9498(3) 0.58642(16) 0.8364(3) 0.0565(10) Uani 1 1 d . . . . .
C20B C 1.0477(3) 0.60805(16) 0.8570(3) 0.0592(10) Uani 1 1 d . . . . .
C3B C 0.8792(3) 0.59029(15) 0.9022(3) 0.0568(10) Uani 1 1 d . . . . .
H3B H 0.892400 0.608003 0.957211 0.068 Uiso 1 1 calc R U . . .
C2B C 0.7898(3) 0.56860(15) 0.8882(3) 0.0560(10) Uani 1 1 d . . . . .
H2B H 0.741298 0.572131 0.932896 0.067 Uiso 1 1 calc R U . . .
C3A C 0.8317(3) 0.67539(19) 0.6687(3) 0.0673(13) Uani 1 1 d . . . . .
H3A H 0.890988 0.677898 0.637134 0.081 Uiso 1 1 calc R U . . .
C26B C 1.3820(3) 0.6549(2) 0.7345(3) 0.0716(13) Uani 1 1 d . . . . .
H26B H 1.447918 0.662506 0.722375 0.086 Uiso 1 1 calc R U . . .
C28A C 0.9562(3) 0.62141(17) 0.3824(3) 0.0593(11) Uani 1 1 d . . . . .
C13B C 0.3233(3) 0.47585(14) 0.8791(3) 0.0584(10) Uani 1 1 d . . . . .
H13B H 0.259610 0.464508 0.889182 0.070 Uiso 1 1 calc R U . . .
C12B C 0.3816(3) 0.45437(15) 0.8198(3) 0.0622(11) Uani 1 1 d . . . . .
H12B H 0.358268 0.428264 0.789612 0.075 Uiso 1 1 calc R U . . .
C4A C 0.7484(3) 0.6571(2) 0.6216(3) 0.0689(13) Uani 1 1 d . . . . .
C2A C 0.8295(3) 0.69007(17) 0.7614(3) 0.0621(11) Uani 1 1 d . . . . .
H2A H 0.886660 0.703569 0.792237 0.075 Uiso 1 1 calc R U . . .
O1E O 0.4229(5) 0.57750(18) 0.4116(4) 0.1218(17) Uani 1 1 d . U . . .
C25A C 0.8249(3) 0.62644(18) 0.2173(3) 0.0671(12) Uani 1 1 d . U . . .
H25A H 0.780915 0.627699 0.160910 0.081 Uiso 1 1 calc R U . . .
C23A C 0.8537(3) 0.62918(18) 0.3877(3) 0.0649(12) Uani 1 1 d . U . . .
C6A C 0.6633(3) 0.6655(2) 0.7647(3) 0.0728(14) Uani 1 1 d . U . . .
H6A H 0.606107 0.660803 0.798337 0.087 Uiso 1 1 calc R U . . .
C20A C 0.7419(3) 0.6443(2) 0.5174(3) 0.0746(15) Uani 1 1 d . . . . .
C6B C 0.8403(4) 0.5384(2) 0.7438(4) 0.0750(14) Uani 1 1 d . U . . .
H6B H 0.827735 0.520436 0.689152 0.090 Uiso 1 1 calc R U . . .
C24A C 0.7885(3) 0.63202(19) 0.3075(3) 0.0683(13) Uani 1 1 d . U . . .
H24A H 0.720039 0.637648 0.312886 0.082 Uiso 1 1 calc R U . . .
C24B C 1.2649(3) 0.6360(2) 0.8461(3) 0.0762(15) Uani 1 1 d . U . . .
H24B H 1.249499 0.630495 0.909848 0.091 Uiso 1 1 calc R U . . .
C25B C 1.3612(4) 0.6474(2) 0.8265(4) 0.0864(18) Uani 1 1 d . U . . .
H25B H 1.411996 0.649844 0.877183 0.104 Uiso 1 1 calc R U . . .
C11A C 0.6913(4) 0.73264(17) 1.1089(3) 0.0729(13) Uani 1 1 d . U . . .
H11A H 0.744664 0.749319 1.088262 0.088 Uiso 1 1 calc R U . . .
C13A C 0.5732(5) 0.71903(17) 1.2233(3) 0.0776(14) Uani 1 1 d . U . . .
H13A H 0.545660 0.726886 1.281035 0.093 Uiso 1 1 calc R U . . .
C5B C 0.9282(4) 0.5609(2) 0.7566(4) 0.0780(15) Uani 1 1 d . U . . .
H5B H 0.974796 0.558838 0.709713 0.094 Uiso 1 1 calc R U . . .
C5A C 0.6632(3) 0.6523(2) 0.6701(3) 0.0850(18) Uani 1 1 d . U . . .
H5A H 0.605066 0.639922 0.638483 0.102 Uiso 1 1 calc R U . . .
C12A C 0.6496(5) 0.74292(19) 1.1935(4) 0.0861(17) Uani 1 1 d . U . . .
H12A H 0.674688 0.766840 1.230906 0.103 Uiso 1 1 calc R U . . .
C2E C 0.3749(9) 0.5571(4) 0.4645(7) 0.147(3) Uani 1 1 d . U . . .
H2E H 0.310505 0.549289 0.437743 0.176 Uiso 1 1 calc R U . . .
N3E N 0.3952(9) 0.5443(3) 0.5501(7) 0.177(3) Uani 1 1 d . U . . .
C4E C 0.4957(11) 0.5523(4) 0.5951(9) 0.202(5) Uani 1 1 d . U . . .
H4EA H 0.537186 0.564615 0.547774 0.304 Uiso 1 1 calc R U . . .
H4EB H 0.524755 0.524816 0.619212 0.304 Uiso 1 1 calc R U . . .
H4EC H 0.492255 0.572673 0.648364 0.304 Uiso 1 1 calc R U . . .
Na0A Na 1.0964(2) 0.56329(9) 0.06174(14) 0.0956(8) Uani 1 1 d . . . . .
O1 O 0.9565(4) 0.52367(19) 0.0975(4) 0.1216(16) Uani 1 1 d . . . . .
H1A H 0.973683 0.506492 0.152662 0.182 Uiso 1 1 d R U . . .
H1B H 0.913045 0.509923 0.050021 0.182 Uiso 1 1 d R U . . .
C5E C 0.3234(12) 0.5271(6) 0.6074(11) 0.244(6) Uani 1 1 d . U . . .
H4A H 0.257714 0.538378 0.585214 0.366 Uiso 1 1 calc R U . . .
H4B H 0.339613 0.535691 0.674189 0.366 Uiso 1 1 calc R U . . .
H4C H 0.323161 0.495360 0.602647 0.366 Uiso 1 1 calc R U . . .
O1J O 1.1046(3) 0.70603(18) 0.4063(5) 0.146(2) Uani 1 1 d G U . . .
C2J C 1.0351(4) 0.71993(17) 0.4502(4) 0.145(3) Uani 1 1 d G U . . .
H2J H 1.044238 0.719683 0.518056 0.174 Uiso 1 1 calc R U . . .
N3J N 0.9496(3) 0.73505(17) 0.4114(5) 0.150(2) Uani 1 1 d G U . . .
C4J C 0.9261(5) 0.7360(3) 0.3085(5) 0.200(5) Uani 1 1 d G U . . .
H4JA H 0.928629 0.766080 0.285739 0.300 Uiso 1 1 calc R U . . .
H4JB H 0.859263 0.724298 0.293158 0.300 Uiso 1 1 calc R U . . .
H4JC H 0.974390 0.718434 0.277262 0.300 Uiso 1 1 calc R U . . .
C5J C 0.8720(5) 0.7521(3) 0.4698(7) 0.211(5) Uani 1 1 d G U . . .
H5JA H 0.818761 0.730555 0.471901 0.317 Uiso 1 1 calc R U . . .
H5JB H 0.844745 0.779021 0.441164 0.317 Uiso 1 1 calc R U . . .
H5JC H 0.900916 0.757917 0.534882 0.317 Uiso 1 1 calc R U . . .
O1W O 1.2181(5) 0.6969(3) 0.1938(5) 0.122(3) Uani 0.6 1 d G U P A 1
C2W C 1.1826(5) 0.6989(2) 0.1095(4) 0.186(9) Uani 0.6 1 d G . P A 1
H2W H 1.219844 0.685845 0.062666 0.223 Uiso 0.6 1 calc R U P A 1
N3W N 1.0980(5) 0.7176(2) 0.0787(5) 0.145(3) Uani 0.6 1 d G . P A 1
C4W C 1.0358(7) 0.7396(4) 0.1432(8) 0.145(3) Uani 0.6 1 d G . P A 1
H4W1 H 1.024816 0.720451 0.197218 0.218 Uiso 0.6 1 calc R U P A 1
H4W2 H 0.971912 0.746898 0.108929 0.218 Uiso 0.6 1 calc R U P A 1
H4W3 H 1.068840 0.766240 0.167141 0.218 Uiso 0.6 1 calc R U P A 1
C5W C 1.0604(10) 0.7174(4) -0.0233(6) 0.293(19) Uani 0.6 1 d G . P A 1
H5W1 H 1.065388 0.746705 -0.049768 0.440 Uiso 0.6 1 calc R U P A 1
H5W2 H 0.990796 0.708092 -0.029215 0.440 Uiso 0.6 1 calc R U P A 1
H5W3 H 1.099992 0.697270 -0.058697 0.440 Uiso 0.6 1 calc R U P A 1
O1H O 1.1797(6) 0.7122(3) 0.2091(4) 0.130(5) Uani 0.4 1 d G U P A 2
C2H C 1.1963(4) 0.7182(2) 0.1245(5) 0.173(7) Uani 0.4 1 d G U P A 2
H2H H 1.263609 0.722189 0.111627 0.208 Uiso 0.4 1 calc R U P A 2
N3H N 1.1293(6) 0.7196(3) 0.0505(4) 0.145(3) Uani 0.4 1 d G U P A 2
C4H C 1.0239(6) 0.7150(3) 0.0614(8) 0.177(9) Uani 0.4 1 d G U P A 2
H4H1 H 1.014563 0.697420 0.118257 0.265 Uiso 0.4 1 calc R U P A 2
H4H2 H 0.991658 0.700642 0.004670 0.265 Uiso 0.4 1 calc R U P A 2
H4H3 H 0.994485 0.743741 0.068624 0.265 Uiso 0.4 1 calc R U P A 2
C5H C 1.1566(11) 0.7258(6) -0.0486(4) 0.212(12) Uani 0.4 1 d G U P A 2
H5H1 H 1.221168 0.740348 -0.047354 0.318 Uiso 0.4 1 calc R U P A 2
H5H2 H 1.106152 0.743667 -0.084129 0.318 Uiso 0.4 1 calc R U P A 2
H5H3 H 1.160582 0.697469 -0.079958 0.318 Uiso 0.4 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu2 O29B 1.879(3) . ?
Cu2 O29A 1.894(3) . ?
Cu2 O32B 1.916(3) . ?
Cu2 O32A 1.938(3) . ?
Cu2 Na3 3.219(2) . ?
Cu1 O16B 1.866(3) . ?
Cu1 O16A 1.898(3) . ?
Cu1 O18A 1.917(3) . ?
Cu1 O18B 1.931(3) . ?
Cu1 Na1 3.570(2) 3_667 ?
Na3 O1W 2.216(6) . ?
Na3 O1H 2.272(6) . ?
Na3 O32B 2.342(3) . ?
Na3 O8A 2.399(4) 4_675 ?
Na3 O19A 2.409(4) 1_654 ?
Na3 O1J 2.488(5) . ?
Na3 O32A 2.815(4) . ?
Na3 Na1 3.559(3) 3_766 ?
Na3 Na2 3.581(3) 1_655 ?
Na2 O31B 2.225(4) 1_455 ?
Na2 O21A 2.246(4) . ?
Na2 O19A 2.265(4) 1_554 ?
Na2 O1E 2.267(6) . ?
Na2 C30B 2.977(4) 1_455 ?
Na2 Na1 3.906(3) 3_666 ?
Na1 O8B 2.266(4) . ?
Na1 O18A 2.296(3) 3_667 ?
Na1 O31A 2.394(4) 3_766 ?
Na1 O32A 2.496(3) 3_766 ?
Na1 O1E 2.779(7) 3_666 ?
Na1 C30A 2.820(4) 3_766 ?
Na1 O19A 2.942(4) 3_667 ?
Na1 O18B 2.961(4) 3_667 ?
Na1 C17A 3.010(5) 3_667 ?
Na1 Na0A 3.703(4) 3_766 ?
O16B C15B 1.317(5) . ?
O32B C30B 1.287(5) . ?
O16A C15A 1.307(5) . ?
O8B C7B 1.230(5) . ?
O32A C30A 1.278(5) . ?
O8A C7A 1.221(5) . ?
O31A C30A 1.241(5) . ?
O31A Na0A 2.205(4) . ?
O18A C17A 1.276(6) . ?
O29B C28B 1.312(5) . ?
O18B C17B 1.290(6) . ?
O29A C28A 1.323(5) . ?
O21B C20B 1.219(5) . ?
O21B Na0A 2.301(4) 1_556 ?
N9A C7A 1.348(5) . ?
N9A C10A 1.407(5) . ?
N9A H9A 0.8800 . ?
O19A C17A 1.265(5) . ?
O31B C30B 1.234(5) . ?
O21A C20A 1.208(5) . ?
N9B C7B 1.336(5) . ?
N9B C10B 1.411(5) . ?
N9B H9B 0.8800 . ?
O19B C17B 1.237(5) . ?
O19B Na0A 2.200(4) 1_456 ?
N22B C20B 1.346(5) . ?
N22B C23B 1.410(5) . ?
N22B H22B 0.8800 . ?
N22A C20A 1.338(5) . ?
N22A C23A 1.410(5) . ?
N22A H22A 0.8800 . ?
C10B C11B 1.373(6) . ?
C10B C15B 1.422(5) . ?
C15B C14B 1.407(5) . ?
C27B C28B 1.392(5) . ?
C27B C26B 1.402(6) . ?
C27B C30B 1.479(5) . ?
C14A C13A 1.401(7) . ?
C14A C15A 1.416(5) . ?
C14A C17A 1.487(6) . ?
C28B C23B 1.419(5) . ?
C30A C27A 1.492(5) . ?
C15A C10A 1.427(6) . ?
C7A C1A 1.501(5) . ?
C27A C28A 1.400(5) . ?
C27A C26A 1.399(6) . ?
C7B C1B 1.494(6) . ?
C10A C11A 1.374(6) . ?
C23B C24B 1.373(6) . ?
C14B C13B 1.408(6) . ?
C14B C17B 1.482(5) . ?
C1A C6A 1.372(6) . ?
C1A C2A 1.387(5) . ?
C11B C12B 1.390(6) . ?
C11B H11B 0.9500 . ?
C1B C6B 1.380(5) . ?
C1B C2B 1.387(6) . ?
C26A C25A 1.370(6) . ?
C26A H26A 0.9500 . ?
C17B Na0A 2.987(4) 1_456 ?
C4B C5B 1.379(7) . ?
C4B C3B 1.385(5) . ?
C4B C20B 1.488(6) . ?
C3B C2B 1.380(6) . ?
C3B H3B 0.9500 . ?
C2B H2B 0.9500 . ?
C3A C2A 1.378(6) . ?
C3A C4A 1.378(6) . ?
C3A H3A 0.9500 . ?
C26B C25B 1.363(7) . ?
C26B H26B 0.9500 . ?
C28A C23A 1.414(6) . ?
C13B C12B 1.364(6) . ?
C13B H13B 0.9500 . ?
C12B H12B 0.9500 . ?
C4A C5A 1.393(6) . ?
C4A C20A 1.508(6) . ?
C2A H2A 0.9500 . ?
O1E C2E 1.202(11) . ?
C25A C24A 1.405(6) . ?
C25A H25A 0.9500 . ?
C23A C24A 1.374(6) . ?
C6A C5A 1.387(6) . ?
C6A H6A 0.9500 . ?
C6B C5B 1.373(7) . ?
C6B H6B 0.9500 . ?
C24A H24A 0.9500 . ?
C24B C25B 1.396(7) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C11A C12A 1.392(6) . ?
C11A H11A 0.9500 . ?
C13A C12A 1.361(8) . ?
C13A H13A 0.9500 . ?
C5B H5B 0.9500 . ?
C5A H5A 0.9500 . ?
C12A H12A 0.9500 . ?
C2E N3E 1.272(12) . ?
C2E H2E 0.9500 . ?
N3E C5E 1.413(15) . ?
N3E C4E 1.472(15) . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
Na0A O1 2.340(6) . ?
O1 H1A 0.9500 . ?
O1 H1B 0.9501 . ?
C5E H4A 0.9800 . ?
C5E H4B 0.9800 . ?
C5E H4C 0.9800 . ?
O1J C2J 1.2399 . ?
C2J N3J 1.3202 . ?
C2J H2J 0.9500 . ?
N3J C4J 1.4518 . ?
N3J C5J 1.4788 . ?
C4J H4JA 0.9800 . ?
C4J H4JB 0.9800 . ?
C4J H4JC 0.9800 . ?
C5J H5JA 0.9800 . ?
C5J H5JB 0.9800 . ?
C5J H5JC 0.9800 . ?
O1W C2W 1.2400 . ?
C2W N3W 1.3201 . ?
C2W H2W 0.9500 . ?
N3W C4W 1.4519 . ?
N3W C5W 1.4790 . ?
C4W H4W1 0.9800 . ?
C4W H4W2 0.9800 . ?
C4W H4W3 0.9800 . ?
C5W H5W1 0.9800 . ?
C5W H5W2 0.9800 . ?
C5W H5W3 0.9800 . ?
O1H C2H 1.2398 . ?
C2H N3H 1.3202 . ?
C2H H2H 0.9500 . ?
N3H C4H 1.4518 . ?
N3H C5H 1.4790 . ?
C4H H4H1 0.9800 . ?
C4H H4H2 0.9800 . ?
C4H H4H3 0.9800 . ?
C5H H5H1 0.9800 . ?
C5H H5H2 0.9800 . ?
C5H H5H3 0.9800 . ?

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
O29B Cu2 O29A 87.41(12) . . ?
O29B Cu2 O32B 94.21(12) . . ?
O29A Cu2 O32B 174.42(17) . . ?
O29B Cu2 O32A 166.25(16) . . ?
O29A Cu2 O32A 92.89(12) . . ?
O32B Cu2 O32A 86.81(12) . . ?
O29B Cu2 Na3 128.81(11) . . ?
O29A Cu2 Na3 129.30(12) . . ?
O32B Cu2 Na3 46.13(10) . . ?
O32A Cu2 Na3 60.25(11) . . ?
O16B Cu1 O16A 87.53(11) . . ?
O16B Cu1 O18A 172.74(15) . . ?
O16A Cu1 O18A 92.22(12) . . ?
O16B Cu1 O18B 94.06(12) . . ?
O16A Cu1 O18B 166.06(15) . . ?
O18A Cu1 O18B 87.92(13) . . ?
O16B Cu1 Na1 142.90(9) . 3_667 ?
O16A Cu1 Na1 127.04(9) . 3_667 ?
O18A Cu1 Na1 35.47(10) . 3_667 ?
O18B Cu1 Na1 56.02(10) . 3_667 ?
O1W Na3 O32B 143.7(2) . . ?
O1H Na3 O32B 145.5(2) . . ?
O1W Na3 O8A 119.1(2) . 4_675 ?
O32B Na3 O8A 94.86(13) . 4_675 ?
O1W Na3 O19A 83.8(2) . 1_654 ?
O32B Na3 O19A 94.93(13) . 1_654 ?
O8A Na3 O19A 112.84(15) 4_675 1_654 ?
O1W Na3 O1J 95.0(3) . . ?
O1H Na3 O1J 78.9(3) . . ?
O32B Na3 O1J 77.86(17) . . ?
O8A Na3 O1J 79.85(16) 4_675 . ?
O19A Na3 O1J 166.14(19) 1_654 . ?
O1W Na3 O32A 83.2(2) . . ?
O1H Na3 O32A 86.8(2) . . ?
O32B Na3 O32A 60.98(11) . . ?
O8A Na3 O32A 142.96(12) 4_675 . ?
O19A Na3 O32A 97.79(13) 1_654 . ?
O1J Na3 O32A 68.37(15) . . ?
O1W Na3 Cu2 114.5(2) . . ?
O1H Na3 Cu2 110.0(2) . . ?
O32B Na3 Cu2 36.14(7) . . ?
O8A Na3 Cu2 107.34(9) 4_675 . ?
O19A Na3 Cu2 118.31(11) 1_654 . ?
O1J Na3 Cu2 49.83(15) . . ?
O32A Na3 Cu2 36.70(6) . . ?
O1W Na3 Na1 70.1(2) . 3_766 ?
O32B Na3 Na1 79.49(11) . 3_766 ?
O8A Na3 Na1 165.56(12) 4_675 3_766 ?
O19A Na3 Na1 55.10(10) 1_654 3_766 ?
O1J Na3 Na1 111.49(15) . 3_766 ?
O32A Na3 Na1 44.22(7) . 3_766 ?
Cu2 Na3 Na1 75.88(6) . 3_766 ?
O1W Na3 Na2 120.9(2) . 1_655 ?
O32B Na3 Na2 59.37(8) . 1_655 ?
O8A Na3 Na2 99.34(11) 4_675 1_655 ?
O19A Na3 Na2 38.53(9) 1_654 1_655 ?
O1J Na3 Na2 137.10(16) . 1_655 ?
O32A Na3 Na2 91.76(9) . 1_655 ?
Cu2 Na3 Na2 91.36(6) . 1_655 ?
Na1 Na3 Na2 66.33(6) 3_766 1_655 ?
O31B Na2 O21A 105.62(14) 1_455 . ?
O31B Na2 O19A 109.81(15) 1_455 1_554 ?
O21A Na2 O19A 127.24(16) . 1_554 ?
O31B Na2 O1E 101.9(2) 1_455 . ?
O21A Na2 O1E 116.8(2) . . ?
O19A Na2 O1E 92.7(2) 1_554 . ?
O31B Na2 C30B 21.90(12) 1_455 1_455 ?
O21A Na2 C30B 124.75(14) . 1_455 ?
O19A Na2 C30B 100.13(13) 1_554 1_455 ?
O1E Na2 C30B 82.89(19) . 1_455 ?
O31B Na2 Na3 69.87(11) 1_455 1_455 ?
O21A Na2 Na3 152.76(16) . 1_455 ?
O19A Na2 Na3 41.49(9) 1_554 1_455 ?
O1E Na2 Na3 90.14(16) . 1_455 ?
C30B Na2 Na3 58.74(9) 1_455 1_455 ?
O31B Na2 Na1 110.38(10) 1_455 3_666 ?
O21A Na2 Na1 142.09(12) . 3_666 ?
O19A Na2 Na1 48.48(11) 1_554 3_666 ?
O1E Na2 Na1 44.31(16) . 3_666 ?
C30B Na2 Na1 89.16(9) 1_455 3_666 ?
Na3 Na2 Na1 56.56(5) 1_455 3_666 ?
O8B Na1 O18A 114.87(13) . 3_667 ?
O8B Na1 O31A 102.43(14) . 3_766 ?
O18A Na1 O31A 119.44(18) 3_667 3_766 ?
O8B Na1 O32A 113.35(14) . 3_766 ?
O18A Na1 O32A 131.47(15) 3_667 3_766 ?
O31A Na1 O32A 52.82(10) 3_766 3_766 ?
O8B Na1 O1E 74.09(16) . 3_666 ?
O18A Na1 O1E 98.15(18) 3_667 3_666 ?
O31A Na1 O1E 138.42(19) 3_766 3_666 ?
O32A Na1 O1E 89.68(17) 3_766 3_666 ?
O8B Na1 C30A 109.05(14) . 3_766 ?
O18A Na1 C30A 130.76(16) 3_667 3_766 ?
O31A Na1 C30A 25.91(11) 3_766 3_766 ?
O32A Na1 C30A 26.93(11) 3_766 3_766 ?
O1E Na1 C30A 114.66(18) 3_666 3_766 ?
O8B Na1 O19A 135.02(14) . 3_667 ?
O18A Na1 O19A 47.64(10) 3_667 3_667 ?
O31A Na1 O19A 122.36(14) 3_766 3_667 ?
O32A Na1 O19A 92.67(12) 3_766 3_667 ?
O1E Na1 O19A 69.87(15) 3_666 3_667 ?
C30A Na1 O19A 109.92(13) 3_766 3_667 ?
O8B Na1 O18B 77.78(12) . 3_667 ?
O18A Na1 O18B 59.48(12) 3_667 3_667 ?
O31A Na1 O18B 86.29(13) 3_766 3_667 ?
O32A Na1 O18B 138.65(14) 3_766 3_667 ?
O1E Na1 O18B 131.00(15) 3_666 3_667 ?
C30A Na1 O18B 112.11(14) 3_766 3_667 ?
O19A Na1 O18B 106.89(10) 3_667 3_667 ?
O8B Na1 C17A 126.58(13) . 3_667 ?
O18A Na1 C17A 23.21(11) 3_667 3_667 ?
O31A Na1 C17A 125.42(16) 3_766 3_667 ?
O32A Na1 C17A 114.07(14) 3_766 3_667 ?
O1E Na1 C17A 82.98(17) 3_666 3_667 ?
C30A Na1 C17A 124.37(14) 3_766 3_667 ?
O19A Na1 C17A 24.50(9) 3_667 3_667 ?
O18B Na1 C17A 82.67(11) 3_667 3_667 ?
O8B Na1 Na3 153.32(15) . 3_766 ?
O18A Na1 Na3 81.49(10) 3_667 3_766 ?
O31A Na1 Na3 85.45(11) 3_766 3_766 ?
O32A Na1 Na3 51.88(10) 3_766 3_766 ?
O1E Na1 Na3 83.10(13) 3_666 3_766 ?
C30A Na1 Na3 68.07(11) 3_766 3_766 ?
O19A Na1 Na3 42.19(8) 3_667 3_766 ?
O18B Na1 Na3 128.56(10) 3_667 3_766 ?
C17A Na1 Na3 62.20(9) 3_667 3_766 ?
O8B Na1 Cu1 91.52(10) . 3_667 ?
O18A Na1 Cu1 28.98(8) 3_667 3_667 ?
O31A Na1 Cu1 112.35(13) 3_766 3_667 ?
O32A Na1 Cu1 152.50(12) 3_766 3_667 ?
O1E Na1 Cu1 109.18(15) 3_666 3_667 ?
C30A Na1 Cu1 135.09(13) 3_766 3_667 ?
O19A Na1 Cu1 76.18(7) 3_667 3_667 ?
O18B Na1 Cu1 32.73(6) 3_667 3_667 ?
C17A Na1 Cu1 51.71(8) 3_667 3_667 ?
Na3 Na1 Cu1 109.21(6) 3_766 3_667 ?
O8B Na1 Na0A 84.85(11) . 3_766 ?
O18A Na1 Na0A 102.13(14) 3_667 3_766 ?
O31A Na1 Na0A 34.66(9) 3_766 3_766 ?
O32A Na1 Na0A 87.18(9) 3_766 3_766 ?
O1E Na1 Na0A 155.46(15) 3_666 3_766 ?
C30A Na1 Na0A 60.30(10) 3_766 3_766 ?
O19A Na1 Na0A 134.58(12) 3_667 3_766 ?
O18B Na1 Na0A 53.09(8) 3_667 3_766 ?
C17A Na1 Na0A 120.39(13) 3_667 3_766 ?
Na3 Na1 Na0A 113.35(8) 3_766 3_766 ?
Cu1 Na1 Na0A 83.39(7) 3_667 3_766 ?
C15B O16B Cu1 125.6(2) . . ?
C30B O32B Cu2 129.5(2) . . ?
C30B O32B Na3 125.3(3) . . ?
Cu2 O32B Na3 97.72(13) . . ?
C15A O16A Cu1 127.5(2) . . ?
C7B O8B Na1 141.0(3) . . ?
C30A O32A Cu2 127.9(2) . . ?
C30A O32A Na1 90.8(2) . 3_766 ?
Cu2 O32A Na1 140.37(15) . 3_766 ?
C30A O32A Na3 119.7(3) . . ?
Cu2 O32A Na3 83.06(13) . . ?
Na1 O32A Na3 83.90(10) 3_766 . ?
C7A O8A Na3 120.6(3) . 4_576 ?
C30A O31A Na0A 154.0(3) . . ?
C30A O31A Na1 96.6(3) . 3_766 ?
Na0A O31A Na1 107.19(14) . 3_766 ?
C17A O18A Cu1 130.6(3) . . ?
C17A O18A Na1 111.6(2) . 3_667 ?
Cu1 O18A Na1 115.54(16) . 3_667 ?
C28B O29B Cu2 124.9(2) . . ?
C17B O18B Cu1 129.0(2) . . ?
C17B O18B Na1 133.6(2) . 3_667 ?
Cu1 O18B Na1 91.24(13) . 3_667 ?
C28A O29A Cu2 122.9(3) . . ?
C20B O21B Na0A 128.4(4) . 1_556 ?
C7A N9A C10A 130.0(4) . . ?
C7A N9A H9A 115.0 . . ?
C10A N9A H9A 115.0 . . ?
C17A O19A Na2 122.9(3) . 1_556 ?
C17A O19A Na3 135.3(3) . 1_456 ?
Na2 O19A Na3 99.98(12) 1_556 1_456 ?
C17A O19A Na1 80.8(3) . 3_667 ?
Na2 O19A Na1 96.33(15) 1_556 3_667 ?
Na3 O19A Na1 82.72(12) 1_456 3_667 ?
C30B O31B Na2 115.8(3) . 1_655 ?
C20A O21A Na2 161.9(3) . . ?
C7B N9B C10B 130.3(4) . . ?
C7B N9B H9B 114.8 . . ?
C10B N9B H9B 114.8 . . ?
C17B O19B Na0A 117.9(3) . 1_456 ?
C20B N22B C23B 130.8(4) . . ?
C20B N22B H22B 114.6 . . ?
C23B N22B H22B 114.6 . . ?
C20A N22A C23A 131.1(4) . . ?
C20A N22A H22A 114.4 . . ?
C23A N22A H22A 114.4 . . ?
C11B C10B N9B 126.0(3) . . ?
C11B C10B C15B 121.8(3) . . ?
N9B C10B C15B 112.2(3) . . ?
O16B C15B C14B 126.6(3) . . ?
O16B C15B C10B 115.3(3) . . ?
C14B C15B C10B 118.1(4) . . ?
C28B C27B C26B 118.6(4) . . ?
C28B C27B C30B 124.4(4) . . ?
C26B C27B C30B 117.0(3) . . ?
C13A C14A C15A 118.7(4) . . ?
C13A C14A C17A 119.2(4) . . ?
C15A C14A C17A 122.1(4) . . ?
O29B C28B C27B 126.2(3) . . ?
O29B C28B C23B 115.6(3) . . ?
C27B C28B C23B 118.1(3) . . ?
O31A C30A O32A 119.7(4) . . ?
O31A C30A C27A 119.1(4) . . ?
O32A C30A C27A 121.2(3) . . ?
O31A C30A Na1 57.5(2) . 3_766 ?
O32A C30A Na1 62.2(2) . 3_766 ?
C27A C30A Na1 176.0(3) . 3_766 ?
O16A C15A C14A 125.8(4) . . ?
O16A C15A C10A 116.6(3) . . ?
C14A C15A C10A 117.7(4) . . ?
O8A C7A N9A 124.2(4) . . ?
O8A C7A C1A 120.9(3) . . ?
N9A C7A C1A 114.8(4) . . ?
C28A C27A C26A 118.6(4) . . ?
C28A C27A C30A 122.1(4) . . ?
C26A C27A C30A 119.3(3) . . ?
O8B C7B N9B 123.1(4) . . ?
O8B C7B C1B 121.3(3) . . ?
N9B C7B C1B 115.6(4) . . ?
C11A C10A N9A 125.8(4) . . ?
C11A C10A C15A 122.0(4) . . ?
N9A C10A C15A 112.2(3) . . ?
O19A C17A O18A 119.6(4) . . ?
O19A C17A C14A 119.0(4) . . ?
O18A C17A C14A 121.3(3) . . ?
O19A C17A Na1 74.7(3) . 3_667 ?
O18A C17A Na1 45.2(2) . 3_667 ?
C14A C17A Na1 164.8(3) . 3_667 ?
C24B C23B N22B 124.8(4) . . ?
C24B C23B C28B 122.3(4) . . ?
N22B C23B C28B 112.8(3) . . ?
C15B C14B C13B 118.8(4) . . ?
C15B C14B C17B 122.8(4) . . ?
C13B C14B C17B 118.4(3) . . ?
C6A C1A C2A 118.7(4) . . ?
C6A C1A C7A 122.9(3) . . ?
C2A C1A C7A 118.3(4) . . ?
C10B C11B C12B 119.1(4) . . ?
C10B C11B H11B 120.5 . . ?
C12B C11B H11B 120.5 . . ?
C6B C1B C2B 118.5(4) . . ?
C6B C1B C7B 117.9(4) . . ?
C2B C1B C7B 123.6(3) . . ?
C25A C26A C27A 122.4(4) . . ?
C25A C26A H26A 118.8 . . ?
C27A C26A H26A 118.8 . . ?
O19B C17B O18B 119.7(4) . . ?
O19B C17B C14B 119.6(4) . . ?
O18B C17B C14B 120.7(4) . . ?
O19B C17B Na0A 40.6(2) . 1_456 ?
O18B C17B Na0A 80.5(2) . 1_456 ?
C14B C17B Na0A 156.5(3) . 1_456 ?
O31B C30B O32B 120.2(4) . . ?
O31B C30B C27B 120.0(4) . . ?
O32B C30B C27B 119.7(3) . . ?
O31B C30B Na2 42.3(2) . 1_655 ?
O32B C30B Na2 84.3(2) . 1_655 ?
C27B C30B Na2 146.0(3) . 1_655 ?
C5B C4B C3B 118.5(4) . . ?
C5B C4B C20B 122.5(4) . . ?
C3B C4B C20B 118.9(4) . . ?
O21B C20B N22B 123.9(4) . . ?
O21B C20B C4B 120.6(4) . . ?
N22B C20B C4B 115.5(4) . . ?
C2B C3B C4B 120.5(4) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C3B C2B C1B 120.7(4) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2A C3A C4A 120.4(4) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A H3A 119.8 . . ?
C25B C26B C27B 122.5(4) . . ?
C25B C26B H26B 118.8 . . ?
C27B C26B H26B 118.8 . . ?
O29A C28A C27A 125.5(4) . . ?
O29A C28A C23A 116.0(3) . . ?
C27A C28A C23A 118.5(4) . . ?
C12B C13B C14B 121.5(4) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B H13B 119.3 . . ?
C13B C12B C11B 120.8(4) . . ?
C13B C12B H12B 119.6 . . ?
C11B C12B H12B 119.6 . . ?
C3A C4A C5A 119.0(4) . . ?
C3A C4A C20A 123.4(4) . . ?
C5A C4A C20A 117.5(4) . . ?
C3A C2A C1A 120.9(4) . . ?
C3A C2A H2A 119.5 . . ?
C1A C2A H2A 119.5 . . ?
C2E O1E Na2 131.8(7) . . ?
C2E O1E Na1 105.6(6) . 3_666 ?
Na2 O1E Na1 100.9(2) . 3_666 ?
C26A C25A C24A 119.6(4) . . ?
C26A C25A H25A 120.2 . . ?
C24A C25A H25A 120.2 . . ?
C24A C23A N22A 125.1(4) . . ?
C24A C23A C28A 122.2(4) . . ?
N22A C23A C28A 112.6(4) . . ?
C1A C6A C5A 120.9(4) . . ?
C1A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
O21A C20A N22A 123.5(4) . . ?
O21A C20A C4A 121.5(4) . . ?
N22A C20A C4A 115.0(4) . . ?
C5B C6B C1B 120.7(4) . . ?
C5B C6B H6B 119.7 . . ?
C1B C6B H6B 119.7 . . ?
C23A C24A C25A 118.7(4) . . ?
C23A C24A H24A 120.6 . . ?
C25A C24A H24A 120.6 . . ?
C23B C24B C25B 118.6(4) . . ?
C23B C24B H24B 120.7 . . ?
C25B C24B H24B 120.7 . . ?
C26B C25B C24B 119.8(4) . . ?
C26B C25B H25B 120.1 . . ?
C24B C25B H25B 120.1 . . ?
C10A C11A C12A 119.0(5) . . ?
C10A C11A H11A 120.5 . . ?
C12A C11A H11A 120.5 . . ?
C12A C13A C14A 122.1(4) . . ?
C12A C13A H13A 119.0 . . ?
C14A C13A H13A 119.0 . . ?
C6B C5B C4B 121.1(4) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C6A C5A C4A 120.0(4) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C13A C12A C11A 120.6(5) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
O1E C2E N3E 131.3(12) . . ?
O1E C2E H2E 114.4 . . ?
N3E C2E H2E 114.4 . . ?
C2E N3E C5E 123.3(13) . . ?
C2E N3E C4E 118.2(12) . . ?
C5E N3E C4E 118.1(11) . . ?
N3E C4E H4EA 109.5 . . ?
N3E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
N3E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
O19B Na0A O31A 125.00(18) 1_654 . ?
O19B Na0A O21B 95.39(16) 1_654 1_554 ?
O31A Na0A O21B 110.89(19) . 1_554 ?
O19B Na0A O1 110.9(2) 1_654 . ?
O31A Na0A O1 97.20(18) . . ?
O21B Na0A O1 119.34(19) 1_554 . ?
O19B Na0A C17B 21.48(13) 1_654 1_654 ?
O31A Na0A C17B 109.78(17) . 1_654 ?
O21B Na0A C17B 88.15(14) 1_554 1_654 ?
O1 Na0A C17B 131.46(19) . 1_654 ?
O19B Na0A Na1 87.60(14) 1_654 3_766 ?
O31A Na0A Na1 38.15(10) . 3_766 ?
O21B Na0A Na1 112.31(14) 1_554 3_766 ?
O1 Na0A Na1 122.06(15) . 3_766 ?
C17B Na0A Na1 71.73(12) 1_654 3_766 ?
Na0A O1 H1A 108.5 . . ?
Na0A O1 H1B 123.1 . . ?
H1A O1 H1B 114.7 . . ?
N3E C5E H4A 109.5 . . ?
N3E C5E H4B 109.5 . . ?
H4A C5E H4B 109.5 . . ?
N3E C5E H4C 109.5 . . ?
H4A C5E H4C 109.5 . . ?
H4B C5E H4C 109.5 . . ?
C2J O1J Na3 162.3(3) . . ?
O1J C2J N3J 126.2 . . ?
O1J C2J H2J 116.9 . . ?
N3J C2J H2J 116.9 . . ?
C2J N3J C4J 121.9 . . ?
C2J N3J C5J 122.3 . . ?
C4J N3J C5J 115.8 . . ?
N3J C4J H4JA 109.5 . . ?
N3J C4J H4JB 109.5 . . ?
H4JA C4J H4JB 109.5 . . ?
N3J C4J H4JC 109.5 . . ?
H4JA C4J H4JC 109.5 . . ?
H4JB C4J H4JC 109.5 . . ?
N3J C5J H5JA 109.5 . . ?
N3J C5J H5JB 109.5 . . ?
H5JA C5J H5JB 109.5 . . ?
N3J C5J H5JC 109.5 . . ?
H5JA C5J H5JC 109.5 . . ?
H5JB C5J H5JC 109.5 . . ?
C2W O1W Na3 175.7(5) . . ?
O1W C2W N3W 126.2 . . ?
O1W C2W H2W 116.9 . . ?
N3W C2W H2W 116.9 . . ?
C2W N3W C4W 121.9 . . ?
C2W N3W C5W 122.3 . . ?
C4W N3W C5W 115.7 . . ?
N3W C4W H4W1 109.5 . . ?
N3W C4W H4W2 109.5 . . ?
H4W1 C4W H4W2 109.5 . . ?
N3W C4W H4W3 109.5 . . ?
H4W1 C4W H4W3 109.5 . . ?
H4W2 C4W H4W3 109.5 . . ?
N3W C5W H5W1 109.5 . . ?
N3W C5W H5W2 109.5 . . ?
H5W1 C5W H5W2 109.5 . . ?
N3W C5W H5W3 109.5 . . ?
H5W1 C5W H5W3 109.5 . . ?
H5W2 C5W H5W3 109.5 . . ?
C2H O1H Na3 136.1(4) . . ?
O1H C2H N3H 126.2 . . ?
O1H C2H H2H 116.9 . . ?
N3H C2H H2H 116.9 . . ?
C2H N3H C4H 122.0 . . ?
C2H N3H C5H 122.3 . . ?
C4H N3H C5H 115.8 . . ?
N3H C4H H4H1 109.5 . . ?
N3H C4H H4H2 109.5 . . ?
H4H1 C4H H4H2 109.5 . . ?
N3H C4H H4H3 109.5 . . ?
H4H1 C4H H4H3 109.5 . . ?
H4H2 C4H H4H3 109.5 . . ?
N3H C5H H5H1 109.5 . . ?
N3H C5H H5H2 109.5 . . ?
H5H1 C5H H5H2 109.5 . . ?
N3H C5H H5H3 109.5 . . ?
H5H1 C5H H5H3 109.5 . . ?
H5H2 C5H H5H3 109.5 . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.085





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeH2r
_database_code_depnum_ccdc_archive 'CCDC 2048186'
loop_
_audit_author_name
_audit_author_address
'Hatem Titi'
;McGill University
Canada
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_FeH2r               
;
PROBLEM: D-H Without Acceptor       O3T      --H3TB     .     Please Check 
RESPONSE:  no suitable acceptors were found around H-atom
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
"Na2(NBut4)4Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.DMF"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C266 H388 Fe4 N22 Na4 O57'
_chemical_formula_weight         5121.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   26.1720(7)
_cell_length_b                   17.3890(5)
_cell_length_c                   31.5009(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.918(2)
_cell_angle_gamma                90
_cell_volume                     14259.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19980
_cell_measurement_theta_min      2.316
_cell_measurement_theta_max      72.569

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             5484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.270
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158319
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         72.569
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             28059
_reflns_number_gt                19980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury 4.0 (Wood 2020)'
_computing_publication_material  'enCIFer 2020.2.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+40.7266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28059
_refine_ls_number_parameters     1779
_refine_ls_number_restraints     2857
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.2115
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.36148(2) 0.69928(4) 0.40479(2) 0.02277(16) Uani 1 1 d . U . . .
Fe2 Fe 0.63766(2) 0.73225(4) 0.10255(2) 0.02232(16) Uani 1 1 d . U . . .
Na3 Na 0.28925(7) 0.66974(12) 0.47920(6) 0.0404(5) Uani 1 1 d . U . . .
Na4 Na 0.70698(6) 0.72983(12) 0.02626(5) 0.0350(4) Uani 1 1 d . U . . .
O12 O 0.69910(15) 0.8164(3) -0.03043(12) 0.0764(16) Uani 1 1 d . U . . .
H03R H 0.674824 0.844634 -0.021631 0.115 Uiso 1 1 d R U . . .
H04R H 0.692672 0.815124 -0.058021 0.115 Uiso 1 1 d R U . . .
C1A C 0.42715(16) 0.5721(3) 0.23479(14) 0.0301(9) Uani 1 1 d . U . . .
C2A C 0.46349(16) 0.5641(3) 0.20544(14) 0.0317(10) Uani 1 1 d . U . . .
H2A H 0.487063 0.522367 0.208021 0.038 Uiso 1 1 calc R U . . .
C3A C 0.46511(15) 0.6169(3) 0.17259(14) 0.0300(10) Uani 1 1 d . U . . .
H3A H 0.490398 0.611713 0.153202 0.036 Uiso 1 1 calc R U . . .
C4A C 0.42991(15) 0.6777(3) 0.16768(14) 0.0297(10) Uani 1 1 d . U . . .
C5A C 0.39354(16) 0.6843(3) 0.19672(15) 0.0322(10) Uani 1 1 d . U . . .
H5A H 0.368939 0.724574 0.193532 0.039 Uiso 1 1 calc R U . . .
C6A C 0.39271(17) 0.6329(3) 0.23015(15) 0.0336(10) Uani 1 1 d . U . . .
H6A H 0.368276 0.639376 0.250174 0.040 Uiso 1 1 calc R U . . .
C7A C 0.42695(18) 0.5130(3) 0.26872(15) 0.0348(10) Uani 1 1 d . U . . .
O8A O 0.43957(18) 0.4465(2) 0.26265(13) 0.0618(12) Uani 1 1 d . U . . .
N9A N 0.41256(13) 0.5378(2) 0.30650(11) 0.0276(8) Uani 1 1 d . U . . .
H9A H 0.405685 0.587188 0.307786 0.033 Uiso 1 1 calc R U . . .
C10A C 0.40703(15) 0.4958(3) 0.34396(14) 0.0269(9) Uani 1 1 d . U . . .
C11A C 0.41250(16) 0.4170(3) 0.34829(16) 0.0326(10) Uani 1 1 d . U . . .
H11A H 0.421032 0.386281 0.325079 0.039 Uiso 1 1 calc R U . . .
C12A C 0.40521(16) 0.3835(3) 0.38745(17) 0.0372(11) Uani 1 1 d . U . . .
H12A H 0.409913 0.329650 0.391159 0.045 Uiso 1 1 calc R U . . .
C13A C 0.39148(17) 0.4268(3) 0.42045(16) 0.0359(10) Uani 1 1 d . U . . .
H13A H 0.386411 0.402352 0.446662 0.043 Uiso 1 1 calc R U . . .
C14A C 0.38465(15) 0.5064(3) 0.41665(14) 0.0269(9) Uani 1 1 d . U . . .
C15A C 0.39258(14) 0.5425(2) 0.37805(13) 0.0228(8) Uani 1 1 d . U . . .
O16A O 0.38613(11) 0.61655(17) 0.37002(9) 0.0271(6) Uani 1 1 d . U . . .
C17A C 0.36494(16) 0.5489(3) 0.45287(14) 0.0304(9) Uani 1 1 d . U . . .
O18A O 0.34744(19) 0.5124(3) 0.48183(12) 0.0700(13) Uani 1 1 d . U . . .
O19A O 0.36663(12) 0.62194(19) 0.45331(9) 0.0345(7) Uani 1 1 d . U . . .
C20A C 0.42821(15) 0.7358(3) 0.13257(14) 0.0298(10) Uani 1 1 d . U . . .
O21A O 0.38886(11) 0.7723(2) 0.12204(11) 0.0381(8) Uani 1 1 d . U . . .
N22A N 0.47177(13) 0.7450(2) 0.11400(12) 0.0299(8) Uani 1 1 d . U . . .
H22A H 0.497084 0.713930 0.123138 0.036 Uiso 1 1 calc R U . . .
C23A C 0.48274(15) 0.7973(3) 0.08195(14) 0.0299(10) Uani 1 1 d . U . . .
C24A C 0.44841(18) 0.8476(3) 0.06073(17) 0.0423(12) Uani 1 1 d . U . . .
H24A H 0.413627 0.848316 0.066847 0.051 Uiso 1 1 calc R U . . .
C25A C 0.46478(18) 0.8974(3) 0.03025(17) 0.0466(14) Uani 1 1 d . U . . .
H25A H 0.441247 0.932286 0.015595 0.056 Uiso 1 1 calc R U . . .
C26A C 0.51527(18) 0.8958(3) 0.02146(16) 0.0394(12) Uani 1 1 d . U . . .
H26A H 0.526179 0.930193 0.000766 0.047 Uiso 1 1 calc R U . . .
C27A C 0.55116(16) 0.8443(3) 0.04242(14) 0.0297(10) Uani 1 1 d . U . . .
C28A C 0.53490(15) 0.7934(3) 0.07273(13) 0.0252(9) Uani 1 1 d . U . . .
O29A O 0.56348(10) 0.74014(18) 0.09353(9) 0.0280(7) Uani 1 1 d . U . . .
C30A C 0.60477(16) 0.8444(3) 0.02999(14) 0.0321(10) Uani 1 1 d . U . . .
O31A O 0.63833(10) 0.80148(19) 0.05028(9) 0.0316(7) Uani 1 1 d . U . . .
O32A O 0.61506(13) 0.8860(2) -0.00010(12) 0.0515(10) Uani 1 1 d . U . . .
C1B C 0.56138(15) 0.7392(3) 0.33770(13) 0.0262(9) Uani 1 1 d . U . . .
C2B C 0.60015(16) 0.7497(3) 0.31099(14) 0.0300(10) Uani 1 1 d . U . . .
H2B H 0.620626 0.794916 0.313579 0.036 Uiso 1 1 calc R U . . .
C3B C 0.60909(16) 0.6946(3) 0.28059(14) 0.0307(10) Uani 1 1 d . U . . .
H3B H 0.634459 0.703440 0.261635 0.037 Uiso 1 1 calc R U . . .
C4B C 0.58098(16) 0.6267(3) 0.27790(13) 0.0282(9) Uani 1 1 d . U . . .
C5B C 0.54300(16) 0.6159(3) 0.30519(14) 0.0293(10) Uani 1 1 d . U . . .
H5B H 0.523752 0.569460 0.303692 0.035 Uiso 1 1 calc R U . . .
C6B C 0.53294(16) 0.6714(3) 0.33430(13) 0.0294(10) Uani 1 1 d . U . . .
H6B H 0.506383 0.663430 0.352235 0.035 Uiso 1 1 calc R U . . .
C7B C 0.55266(15) 0.8022(3) 0.36841(13) 0.0275(9) Uani 1 1 d . U . . .
O8B O 0.58421(11) 0.8540(2) 0.37642(10) 0.0391(8) Uani 1 1 d . U . . .
N9B N 0.50699(13) 0.7988(2) 0.38452(12) 0.0277(8) Uani 1 1 d . U . . .
H9B H 0.4896(19) 0.764(3) 0.3775(16) 0.033 Uiso 1 1 d . U . . .
C10B C 0.48431(16) 0.8489(3) 0.41180(13) 0.0255(9) Uani 1 1 d . U . . .
C11B C 0.50054(18) 0.9226(3) 0.42304(16) 0.0373(11) Uani 1 1 d . U . . .
H11B H 0.530739 0.943017 0.413023 0.045 Uiso 1 1 calc R U . . .
C12B C 0.47214(19) 0.9663(3) 0.44916(17) 0.0418(12) Uani 1 1 d . U . . .
H12B H 0.483369 1.016590 0.457416 0.050 Uiso 1 1 calc R U . . .
C13B C 0.42794(18) 0.9373(3) 0.46313(16) 0.0362(11) Uani 1 1 d . U . . .
H13B H 0.409086 0.968118 0.480947 0.043 Uiso 1 1 calc R U . . .
C14B C 0.40998(15) 0.8633(2) 0.45168(13) 0.0252(9) Uani 1 1 d . U . . .
C15B C 0.43912(15) 0.8180(2) 0.42624(13) 0.0226(8) Uani 1 1 d . U . . .
O16B O 0.42849(10) 0.74560(17) 0.41491(9) 0.0255(6) Uani 1 1 d . U . . .
C17B C 0.36175(16) 0.8347(3) 0.46747(13) 0.0256(9) Uani 1 1 d . U . . .
O18B O 0.34325(12) 0.86995(19) 0.49701(10) 0.0351(8) Uani 1 1 d . U . . .
O19B O 0.34051(11) 0.77434(17) 0.45050(9) 0.0277(6) Uani 1 1 d . U . . .
C20B C 0.58812(17) 0.5623(3) 0.24748(14) 0.0308(10) Uani 1 1 d . U . . .
O21B O 0.58052(15) 0.4953(2) 0.25773(11) 0.0442(9) Uani 1 1 d . U . . .
N22B N 0.60130(14) 0.5829(2) 0.20866(11) 0.0284(8) Uani 1 1 d . U . . .
H22B H 0.608613 0.631885 0.205600 0.034 Uiso 1 1 calc R U . . .
C23B C 0.60487(16) 0.5362(3) 0.17242(14) 0.0275(9) Uani 1 1 d . U . . .
C24B C 0.59086(19) 0.4600(3) 0.16882(15) 0.0371(11) Uani 1 1 d . U . . .
H24B H 0.578537 0.433849 0.192223 0.045 Uiso 1 1 calc R U . . .
C25B C 0.5949(2) 0.4216(3) 0.13062(17) 0.0426(12) Uani 1 1 d . U . . .
H25B H 0.584253 0.369487 0.127526 0.051 Uiso 1 1 calc R U . . .
C26B C 0.61432(19) 0.4587(3) 0.09739(16) 0.0403(12) Uani 1 1 d . U . . .
H26B H 0.618315 0.430979 0.071964 0.048 Uiso 1 1 calc R U . . .
C27B C 0.62844(16) 0.5366(3) 0.09991(14) 0.0285(9) Uani 1 1 d . U . . .
C28B C 0.62275(14) 0.5774(3) 0.13795(13) 0.0242(9) Uani 1 1 d . U . . .
O29B O 0.63420(10) 0.65075(17) 0.14435(9) 0.0252(6) Uani 1 1 d . U . . .
C30B C 0.65061(16) 0.5738(3) 0.06326(14) 0.0305(10) Uani 1 1 d . U . . .
O31B O 0.64924(11) 0.64725(19) 0.05970(9) 0.0319(7) Uani 1 1 d . U . . .
O32B O 0.67044(13) 0.5317(2) 0.03713(11) 0.0419(8) Uani 1 1 d . U . . .
C1C C 0.53732(15) 0.9034(2) 0.24348(13) 0.0247(9) Uani 1 1 d . U . . .
C2C C 0.50503(16) 0.8889(3) 0.20651(13) 0.0278(9) Uani 1 1 d . U . . .
H2C H 0.518696 0.888336 0.179722 0.033 Uiso 1 1 calc R U . . .
C3C C 0.45337(15) 0.8752(3) 0.20827(13) 0.0258(9) Uani 1 1 d . U . . .
H3C H 0.431604 0.866537 0.182682 0.031 Uiso 1 1 calc R U . . .
C4C C 0.43301(15) 0.8741(3) 0.24740(13) 0.0246(9) Uani 1 1 d . U . . .
C5C C 0.46512(16) 0.8898(3) 0.28438(13) 0.0266(9) Uani 1 1 d . U . . .
H5C H 0.451631 0.889473 0.311248 0.032 Uiso 1 1 calc R U . . .
C6C C 0.51607(16) 0.9057(3) 0.28230(13) 0.0276(9) Uani 1 1 d . U . . .
H6C H 0.537234 0.918449 0.307654 0.033 Uiso 1 1 calc R U . . .
C7C C 0.59382(16) 0.9177(3) 0.24462(14) 0.0271(9) Uani 1 1 d . U . . .
O8C O 0.61699(11) 0.9544(2) 0.27387(10) 0.0414(9) Uani 1 1 d . U . . .
N9C N 0.61683(12) 0.8866(2) 0.21232(11) 0.0283(8) Uani 1 1 d . U . . .
H9C H 0.596064 0.866114 0.191635 0.034 Uiso 1 1 calc R U . . .
C10C C 0.66981(15) 0.8825(3) 0.20715(13) 0.0287(10) Uani 1 1 d . U . . .
C11C C 0.70838(17) 0.9163(3) 0.23368(16) 0.0444(13) Uani 1 1 d . U . . .
H11C H 0.700142 0.947651 0.256698 0.053 Uiso 1 1 calc R U . . .
C12C C 0.75943(18) 0.9045(4) 0.22686(17) 0.0504(15) Uani 1 1 d . U . . .
H12C H 0.786266 0.926666 0.245544 0.060 Uiso 1 1 calc R U . . .
C13C C 0.77051(17) 0.8609(3) 0.19305(16) 0.0435(13) Uani 1 1 d . U . . .
H13C H 0.805491 0.853701 0.188436 0.052 Uiso 1 1 calc R U . . .
C14C C 0.73263(16) 0.8266(3) 0.16495(14) 0.0310(10) Uani 1 1 d . U . . .
C15C C 0.68059(15) 0.8380(3) 0.17137(13) 0.0243(9) Uani 1 1 d . U . . .
O16C O 0.64069(10) 0.81076(17) 0.14698(9) 0.0253(6) Uani 1 1 d . U . . .
C17C C 0.74890(15) 0.7803(3) 0.12873(13) 0.0284(10) Uani 1 1 d . U . . .
O18C O 0.79536(11) 0.7791(2) 0.12263(10) 0.0395(8) Uani 1 1 d . U . . .
O19C O 0.71536(10) 0.74298(18) 0.10457(9) 0.0284(7) Uani 1 1 d . U . . .
C20C C 0.37678(15) 0.8577(3) 0.24565(13) 0.0261(9) Uani 1 1 d . U . . .
O21C O 0.34816(11) 0.8717(2) 0.21330(10) 0.0376(8) Uani 1 1 d . U . . .
N22C N 0.35988(13) 0.8251(2) 0.28068(11) 0.0297(9) Uani 1 1 d . U . . .
H22C H 0.382770 0.819739 0.302982 0.036 Uiso 1 1 calc R U . . .
C23C C 0.30960(16) 0.7986(3) 0.28558(14) 0.0332(10) Uani 1 1 d . U . . .
C24C C 0.26776(18) 0.8052(4) 0.25558(17) 0.0512(15) Uani 1 1 d . U . . .
H24C H 0.271363 0.829310 0.228991 0.061 Uiso 1 1 calc R U . . .
C25C C 0.2203(2) 0.7768(4) 0.26403(18) 0.0633(19) Uani 1 1 d . U . . .
H25C H 0.191489 0.781362 0.243217 0.076 Uiso 1 1 calc R U . . .
C26C C 0.21496(18) 0.7422(4) 0.30235(17) 0.0485(14) Uani 1 1 d . U . . .
H26C H 0.182230 0.723365 0.307932 0.058 Uiso 1 1 calc R U . . .
C27C C 0.25686(16) 0.7340(3) 0.33354(14) 0.0322(10) Uani 1 1 d . U . . .
C28C C 0.30533(15) 0.7632(3) 0.32617(13) 0.0270(9) Uani 1 1 d . U . . .
O29C O 0.34634(10) 0.76266(18) 0.35356(9) 0.0267(6) Uani 1 1 d . U . . .
C30C C 0.24710(16) 0.6980(3) 0.37510(15) 0.0310(10) Uani 1 1 d . U . . .
O31C O 0.20195(11) 0.6926(2) 0.38358(11) 0.0434(9) Uani 1 1 d . U . . .
O32C O 0.28507(11) 0.67213(18) 0.40032(9) 0.0312(7) Uani 1 1 d . U . . .
N1D N 0.42398(13) 0.5834(2) 0.60364(12) 0.0332(9) Uani 1 1 d . U . . .
C2D C 0.42417(17) 0.6494(3) 0.57259(16) 0.0387(12) Uani 1 1 d . U . . .
H2DA H 0.410460 0.630560 0.544005 0.046 Uiso 1 1 calc R U . . .
H2DB H 0.400218 0.689265 0.581112 0.046 Uiso 1 1 calc R U . . .
C3D C 0.47541(17) 0.6869(3) 0.56876(15) 0.0344(11) Uani 1 1 d . U . . .
H3DA H 0.500759 0.647383 0.562367 0.041 Uiso 1 1 calc R U . . .
H3DB H 0.487933 0.711771 0.596138 0.041 Uiso 1 1 calc R U . . .
C4D C 0.4702(2) 0.7472(3) 0.53308(17) 0.0441(13) Uani 1 1 d . U . . .
H4DA H 0.460481 0.721226 0.505434 0.053 Uiso 1 1 calc R U . . .
H4DB H 0.442297 0.783470 0.538175 0.053 Uiso 1 1 calc R U . . .
C5D C 0.5195(2) 0.7916(3) 0.53059(18) 0.0499(14) Uani 1 1 d . U . . .
H5DA H 0.513884 0.831844 0.508815 0.075 Uiso 1 1 calc R U . . .
H5DB H 0.546424 0.756540 0.522994 0.075 Uiso 1 1 calc R U . . .
H5DC H 0.530146 0.815249 0.558337 0.075 Uiso 1 1 calc R U . . .
C6D C 0.45807(18) 0.5176(3) 0.59109(17) 0.0415(12) Uani 1 1 d . U . . .
H6DA H 0.494365 0.533708 0.597203 0.050 Uiso 1 1 calc R U . . .
H6DB H 0.452725 0.472975 0.609646 0.050 Uiso 1 1 calc R U . . .
C7D C 0.4498(3) 0.4914(4) 0.54538(19) 0.0601(16) Uani 1 1 d . U . . .
H7DA H 0.468206 0.526276 0.527331 0.072 Uiso 1 1 calc R U . . .
H7DB H 0.412734 0.493691 0.535324 0.072 Uiso 1 1 calc R U . . .
C8D C 0.4697(3) 0.4071(4) 0.5407(2) 0.073(2) Uani 1 1 d . U . . .
H8DA H 0.478501 0.398837 0.511246 0.087 Uiso 1 1 calc R U . . .
H8DB H 0.501243 0.399195 0.560489 0.087 Uiso 1 1 calc R U . . .
C9D C 0.4290(3) 0.3499(4) 0.5507(2) 0.079(2) Uani 1 1 d . U . . .
H9DA H 0.441704 0.297527 0.547171 0.119 Uiso 1 1 calc R U . . .
H9DB H 0.397819 0.358118 0.531290 0.119 Uiso 1 1 calc R U . . .
H9DC H 0.421260 0.357105 0.580260 0.119 Uiso 1 1 calc R U . . .
C10D C 0.36835(16) 0.5576(3) 0.60164(16) 0.0376(11) Uani 1 1 d . U . . .
H10A H 0.347231 0.602771 0.607702 0.045 Uiso 1 1 calc R U . . .
H10B H 0.357302 0.541126 0.572028 0.045 Uiso 1 1 calc R U . . .
C11D C 0.35628(18) 0.4934(3) 0.63135(17) 0.0410(12) Uani 1 1 d . U . . .
H11D H 0.365469 0.509290 0.661345 0.049 Uiso 1 1 calc R U . . .
H11E H 0.376657 0.447192 0.625778 0.049 Uiso 1 1 calc R U . . .
C12D C 0.29923(19) 0.4748(4) 0.62416(19) 0.0511(14) Uani 1 1 d . U . . .
H12D H 0.279313 0.521862 0.628962 0.061 Uiso 1 1 calc R U . . .
H12E H 0.290586 0.458885 0.594101 0.061 Uiso 1 1 calc R U . . .
C13D C 0.2835(3) 0.4119(4) 0.6531(2) 0.078(2) Uani 1 1 d . U . . .
H13D H 0.246923 0.400356 0.646074 0.117 Uiso 1 1 calc R U . . .
H13E H 0.289415 0.428912 0.682870 0.117 Uiso 1 1 calc R U . . .
H13F H 0.303813 0.365626 0.649191 0.117 Uiso 1 1 calc R U . . .
C14D C 0.44506(17) 0.6061(3) 0.64850(15) 0.0343(10) Uani 1 1 d . U . . .
H14A H 0.448474 0.558968 0.666179 0.041 Uiso 1 1 calc R U . . .
H14B H 0.480018 0.627232 0.647342 0.041 Uiso 1 1 calc R U . . .
C15D C 0.41434(18) 0.6637(4) 0.67072(19) 0.0491(14) Uani 1 1 d . U . . .
H15A H 0.380068 0.642126 0.674436 0.059 Uiso 1 1 calc R U . . .
H15B H 0.409434 0.710893 0.653217 0.059 Uiso 1 1 calc R U . . .
C16D C 0.4428(2) 0.6834(3) 0.71470(18) 0.0482(13) Uani 1 1 d . U . . .
H16A H 0.457555 0.635722 0.728032 0.058 Uiso 1 1 calc R U . . .
H16B H 0.471646 0.718651 0.710608 0.058 Uiso 1 1 calc R U . . .
C17D C 0.4089(3) 0.7203(5) 0.7442(2) 0.078(2) Uani 1 1 d . U . . .
H17A H 0.429489 0.734868 0.770775 0.117 Uiso 1 1 calc R U . . .
H17B H 0.382186 0.683853 0.750607 0.117 Uiso 1 1 calc R U . . .
H17C H 0.392895 0.766228 0.730671 0.117 Uiso 1 1 calc R U . . .
N1E N 0.80854(13) 0.5045(2) 0.11637(12) 0.0305(8) Uani 1 1 d . U . . .
C2E C 0.86522(16) 0.5258(3) 0.12746(15) 0.0333(10) Uani 1 1 d . U . . .
H2EA H 0.872665 0.526118 0.158921 0.040 Uiso 1 1 calc R U . . .
H2EB H 0.886620 0.485054 0.116292 0.040 Uiso 1 1 calc R U . . .
C3E C 0.88144(18) 0.6024(3) 0.11052(16) 0.0394(11) Uani 1 1 d . U . . .
H3EA H 0.861529 0.644375 0.122192 0.047 Uiso 1 1 calc R U . . .
H3EB H 0.874740 0.603284 0.079016 0.047 Uiso 1 1 calc R U . . .
C4E C 0.9384(2) 0.6137(4) 0.1238(2) 0.0568(15) Uani 1 1 d . U . . .
H4EA H 0.949464 0.662713 0.111632 0.068 Uiso 1 1 calc R U . . .
H4EB H 0.957725 0.571608 0.111571 0.068 Uiso 1 1 calc R U . . .
C5E C 0.9521(3) 0.6152(4) 0.1722(2) 0.083(2) Uani 1 1 d . U . . .
H5EA H 0.988312 0.629207 0.178719 0.125 Uiso 1 1 calc R U . . .
H5EB H 0.946182 0.564175 0.184059 0.125 Uiso 1 1 calc R U . . .
H5EC H 0.930509 0.653071 0.184971 0.125 Uiso 1 1 calc R U . . .
C6E C 0.77372(18) 0.5648(3) 0.13260(16) 0.0374(11) Uani 1 1 d . U . . .
H6EA H 0.737900 0.545775 0.128611 0.045 Uiso 1 1 calc R U . . .
H6EB H 0.775461 0.611826 0.115086 0.045 Uiso 1 1 calc R U . . .
C7E C 0.7870(3) 0.5863(5) 0.1799(2) 0.082(2) Uani 1 1 d D U . . .
H7EA H 0.796906 0.538590 0.195890 0.098 Uiso 1 1 calc R U . . .
H7EB H 0.817592 0.620136 0.182050 0.098 Uiso 1 1 calc R U . . .
C8E C 0.7474(3) 0.6242(5) 0.2010(2) 0.087(2) Uani 1 1 d D U . . .
H8E1 H 0.718903 0.587312 0.202952 0.105 Uiso 1 1 calc R U . . .
H8E2 H 0.733754 0.667467 0.182810 0.105 Uiso 1 1 calc R U . . .
C9E C 0.7634(3) 0.6542(4) 0.24418(19) 0.0686(19) Uani 1 1 d . U . . .
H9EA H 0.732937 0.668375 0.258063 0.103 Uiso 1 1 calc R U . . .
H9EB H 0.785184 0.699589 0.242052 0.103 Uiso 1 1 calc R U . . .
H9EC H 0.782752 0.614496 0.261091 0.103 Uiso 1 1 calc R U . . .
C10E C 0.79626(17) 0.4974(3) 0.06856(14) 0.0337(10) Uani 1 1 d . U . . .
H10C H 0.759194 0.485899 0.062442 0.040 Uiso 1 1 calc R U . . .
H10D H 0.802472 0.547978 0.055553 0.040 Uiso 1 1 calc R U . . .
C11E C 0.8260(2) 0.4374(4) 0.04696(17) 0.0514(14) Uani 1 1 d . U . . .
H11F H 0.863178 0.449180 0.051965 0.062 Uiso 1 1 calc R U . . .
H11G H 0.820310 0.386478 0.059707 0.062 Uiso 1 1 calc R U . . .
C12E C 0.8103(2) 0.4341(4) -0.00024(17) 0.0514(14) Uani 1 1 d . U . . .
H12F H 0.815125 0.485467 -0.012750 0.062 Uiso 1 1 calc R U . . .
H12G H 0.773366 0.421083 -0.005136 0.062 Uiso 1 1 calc R U . . .
C13E C 0.8410(3) 0.3751(4) -0.0230(2) 0.079(2) Uani 1 1 d . U . . .
H13G H 0.828600 0.374256 -0.053421 0.118 Uiso 1 1 calc R U . . .
H13H H 0.836510 0.324076 -0.010662 0.118 Uiso 1 1 calc R U . . .
H13I H 0.877421 0.389049 -0.019465 0.118 Uiso 1 1 calc R U . . .
C14E C 0.80149(17) 0.4272(3) 0.13838(15) 0.0340(10) Uani 1 1 d . U . . .
H14C H 0.825784 0.389870 0.127819 0.041 Uiso 1 1 calc R U . . .
H14D H 0.811329 0.433918 0.169358 0.041 Uiso 1 1 calc R U . . .
C15E C 0.74828(19) 0.3925(3) 0.13244(19) 0.0457(13) Uani 1 1 d . U . . .
H15C H 0.736944 0.386850 0.101634 0.055 Uiso 1 1 calc R U . . .
H15D H 0.723671 0.426595 0.145149 0.055 Uiso 1 1 calc R U . . .
C16E C 0.7495(2) 0.3144(3) 0.1540(2) 0.0500(14) Uani 1 1 d . U . . .
H16C H 0.773541 0.280483 0.140470 0.060 Uiso 1 1 calc R U . . .
H16D H 0.762693 0.320480 0.184381 0.060 Uiso 1 1 calc R U . . .
C17E C 0.6972(3) 0.2761(4) 0.1513(3) 0.072(2) Uani 1 1 d . U . . .
H17D H 0.700769 0.224060 0.163127 0.107 Uiso 1 1 calc R U . . .
H17E H 0.682711 0.273302 0.121339 0.107 Uiso 1 1 calc R U . . .
H17F H 0.674277 0.306219 0.167544 0.107 Uiso 1 1 calc R U . . .
N1F N 0.6166(2) 0.5950(3) -0.10852(17) 0.0665(14) Uani 1 1 d . U . . .
C2F C 0.5864(3) 0.6168(5) -0.1513(2) 0.079(2) Uani 1 1 d . U . . .
H2FA H 0.602826 0.591533 -0.174504 0.094 Uiso 1 1 calc R U . . .
H2FB H 0.551224 0.595558 -0.151690 0.094 Uiso 1 1 calc R U . . .
C3F C 0.5821(3) 0.7000(5) -0.1609(3) 0.087(2) Uani 1 1 d . U . . .
H3FA H 0.616883 0.723137 -0.158136 0.104 Uiso 1 1 calc R U . . .
H3FB H 0.562060 0.725268 -0.139799 0.104 Uiso 1 1 calc R U . . .
C4F C 0.5567(4) 0.7143(5) -0.2048(3) 0.099(3) Uani 1 1 d . U . . .
H4FA H 0.523134 0.687416 -0.207868 0.119 Uiso 1 1 calc R U . . .
H4FB H 0.578066 0.691175 -0.225628 0.119 Uiso 1 1 calc R U . . .
C5F C 0.5477(4) 0.7978(5) -0.2162(3) 0.118(3) Uani 1 1 d . U . . .
H5FA H 0.528520 0.801529 -0.244564 0.176 Uiso 1 1 calc R U . . .
H5FB H 0.580869 0.823944 -0.216495 0.176 Uiso 1 1 calc R U . . .
H5FC H 0.528017 0.822132 -0.195096 0.176 Uiso 1 1 calc R U . . .
C6F C 0.6732(3) 0.6108(5) -0.1104(2) 0.0714(15) Uani 1 1 d . U . . .
H6F1 H 0.692153 0.607342 -0.081603 0.086 Uiso 1 1 calc R U . A 1
H6F2 H 0.678361 0.662799 -0.122081 0.086 Uiso 1 1 calc R U . A 1
C10F C 0.6071(3) 0.5104(4) -0.1006(2) 0.0721(18) Uani 1 1 d . U . . .
H10E H 0.570113 0.503346 -0.097749 0.087 Uiso 1 1 calc R U . . .
H10F H 0.615031 0.481164 -0.126129 0.087 Uiso 1 1 calc R U . . .
C11F C 0.6374(3) 0.4760(4) -0.0620(2) 0.077(2) Uani 1 1 d . U . . .
H11H H 0.628719 0.502479 -0.035870 0.093 Uiso 1 1 calc R U . . .
H11I H 0.674649 0.482573 -0.064082 0.093 Uiso 1 1 calc R U . . .
C12F C 0.6247(3) 0.3909(5) -0.0595(2) 0.080(2) Uani 1 1 d . U . . .
H12H H 0.587284 0.385161 -0.057800 0.096 Uiso 1 1 calc R U . . .
H12I H 0.632993 0.365333 -0.085997 0.096 Uiso 1 1 calc R U . . .
C13F C 0.6534(3) 0.3510(5) -0.0215(3) 0.086(2) Uani 1 1 d . U . . .
H13J H 0.644606 0.296186 -0.022149 0.129 Uiso 1 1 calc R U . . .
H13K H 0.643829 0.374002 0.004901 0.129 Uiso 1 1 calc R U . . .
H13L H 0.690480 0.356882 -0.022809 0.129 Uiso 1 1 calc R U . . .
C14F C 0.6006(3) 0.6438(5) -0.0727(2) 0.074(2) Uani 1 1 d . U . . .
H14E H 0.608689 0.698162 -0.078447 0.089 Uiso 1 1 calc R U . . .
H14F H 0.621269 0.628649 -0.045884 0.089 Uiso 1 1 calc R U . . .
C15F C 0.5440(3) 0.6379(5) -0.0660(3) 0.095(2) Uani 1 1 d . U . . .
H15E H 0.535846 0.584753 -0.057740 0.114 Uiso 1 1 calc R U . . .
H15F H 0.522676 0.650456 -0.092932 0.114 Uiso 1 1 calc R U . . .
C16F C 0.5322(3) 0.6937(6) -0.0311(3) 0.103(3) Uani 1 1 d . U . . .
H16E H 0.541170 0.746537 -0.039373 0.123 Uiso 1 1 calc R U . . .
H16F H 0.553508 0.680588 -0.004323 0.123 Uiso 1 1 calc R U . . .
C17F C 0.4754(4) 0.6909(7) -0.0236(3) 0.129(4) Uani 1 1 d . U . . .
H17G H 0.468019 0.732389 -0.004018 0.193 Uiso 1 1 calc R U . . .
H17H H 0.467745 0.641227 -0.011003 0.193 Uiso 1 1 calc R U . . .
H17I H 0.454132 0.697450 -0.050784 0.193 Uiso 1 1 calc R U . . .
O1L O 0.4389(4) 0.2225(5) 0.3488(3) 0.190(4) Uani 1 1 d . U . . .
C2L C 0.4095(5) 0.1897(8) 0.3208(5) 0.159(5) Uani 1 1 d . U . . .
H2L H 0.393496 0.220162 0.298150 0.191 Uiso 1 1 calc R U . . .
N3L N 0.3985(3) 0.1117(6) 0.3205(3) 0.132(3) Uani 1 1 d . U . . .
C4L C 0.4189(5) 0.0637(9) 0.3562(4) 0.187(6) Uani 1 1 d . U . . .
H4LA H 0.396863 0.018451 0.357973 0.281 Uiso 1 1 calc R U . . .
H4LB H 0.419652 0.093205 0.382803 0.281 Uiso 1 1 calc R U . . .
H4LC H 0.453755 0.047180 0.351943 0.281 Uiso 1 1 calc R U . . .
C5L C 0.3717(6) 0.0763(9) 0.2843(5) 0.213(8) Uani 1 1 d . U . . .
H5LA H 0.342773 0.046627 0.293168 0.319 Uiso 1 1 calc R U . . .
H5LB H 0.394992 0.041846 0.270963 0.319 Uiso 1 1 calc R U . . .
H5LC H 0.358804 0.115880 0.263817 0.319 Uiso 1 1 calc R U . . .
O5T O 0.29824(12) 0.7475(2) 0.53835(10) 0.0394(8) Uani 1 1 d . U . . .
H1A H 0.319343 0.788017 0.530788 0.059 Uiso 1 1 d R U . . .
H1 H 0.294146 0.748023 0.567796 0.059 Uiso 1 1 d R U . . .
O4T O 0.72889(13) 0.6207(2) -0.01121(11) 0.0457(9) Uani 1 1 d . U . . .
H4TA H 0.764743 0.624670 -0.002962 0.068 Uiso 1 1 d R U . . .
H4TB H 0.711976 0.580206 -0.000265 0.068 Uiso 1 1 d R U . . .
O3T O 0.2710(3) 0.5640(4) 0.5170(2) 0.0444(17) Uani 0.5 1 d . U P . .
H3TA H 0.284576 0.526708 0.499160 0.067 Uiso 0.5 1 d R U P . .
H3TB H 0.292672 0.573678 0.542521 0.067 Uiso 0.5 1 d R U P . .
C27F C 0.6933(6) 0.5432(11) -0.1426(5) 0.075(4) Uani 0.474(8) 1 d . U P B 1
H27A H 0.689131 0.491716 -0.129942 0.090 Uiso 0.474(8) 1 calc R U P B 1
H27B H 0.672236 0.544902 -0.170561 0.090 Uiso 0.474(8) 1 calc R U P B 1
C18F C 0.7503(6) 0.5565(10) -0.1490(5) 0.0714(15) Uani 0.474(8) 1 d . U P B 1
H18A H 0.746813 0.552571 -0.180510 0.086 Uiso 0.474(8) 1 calc R U P B 1
H18B H 0.751079 0.612642 -0.143703 0.086 Uiso 0.474(8) 1 calc R U P B 1
C19F C 0.7995(5) 0.5446(8) -0.1427(5) 0.066(4) Uani 0.474(8) 1 d . U P B 1
H19A H 0.812593 0.563798 -0.114439 0.099 Uiso 0.474(8) 1 calc R U P B 1
H19B H 0.816543 0.571631 -0.164613 0.099 Uiso 0.474(8) 1 calc R U P B 1
H19C H 0.806335 0.489330 -0.144375 0.099 Uiso 0.474(8) 1 calc R U P B 1
C27V C 0.7104(4) 0.5751(10) -0.1352(5) 0.0714(15) Uani 0.526(8) 1 d D U P B 2
H27C H 0.707313 0.598379 -0.164051 0.086 Uiso 0.526(8) 1 calc R U P B 2
H27D H 0.702141 0.519716 -0.138580 0.086 Uiso 0.526(8) 1 calc R U P B 2
C18V C 0.7851(8) 0.5168(9) -0.1038(7) 0.132(6) Uani 0.526(8) 1 d D U P B 2
H18C H 0.773578 0.477455 -0.124951 0.197 Uiso 0.526(8) 1 calc R U P B 2
H18D H 0.774240 0.502520 -0.076015 0.197 Uiso 0.526(8) 1 calc R U P B 2
H18E H 0.822664 0.520567 -0.101536 0.197 Uiso 0.526(8) 1 calc R U P B 2
C20V C 0.7650(4) 0.5831(8) -0.1157(4) 0.0714(15) Uani 0.526(8) 1 d D U P B 2
H20A H 0.785715 0.606976 -0.136730 0.086 Uiso 0.526(8) 1 calc R U P B 2
H20B H 0.765983 0.617591 -0.090644 0.086 Uiso 0.526(8) 1 calc R U P B 2
N1P N 0.2699(3) 0.9121(6) 0.1067(3) 0.0262(19) Uani 0.524(5) 1 d . U P C 1
C1P C 0.2459(3) 0.9088(6) 0.0608(2) 0.032(2) Uani 0.524(5) 1 d . U P C 1
H1PA H 0.208815 0.897411 0.060865 0.038 Uiso 0.524(5) 1 calc R U P C 1
H1PB H 0.248869 0.960258 0.047835 0.038 Uiso 0.524(5) 1 calc R U P C 1
C2P C 0.2692(4) 0.8499(6) 0.0331(3) 0.044(3) Uani 0.524(5) 1 d . U P C 1
H2PA H 0.273336 0.800138 0.048321 0.053 Uiso 0.524(5) 1 calc R U P C 1
H2PB H 0.303510 0.867415 0.026473 0.053 Uiso 0.524(5) 1 calc R U P C 1
C3P C 0.2320(5) 0.8399(6) -0.0099(3) 0.050(3) Uani 0.524(5) 1 d . U P C 1
H3PA H 0.197309 0.825636 -0.002647 0.060 Uiso 0.524(5) 1 calc R U P C 1
H3PB H 0.229082 0.889755 -0.025137 0.060 Uiso 0.524(5) 1 calc R U P C 1
C4P C 0.2496(6) 0.7816(8) -0.0384(4) 0.071(4) Uani 0.524(5) 1 d . U P C 1
H4PA H 0.223373 0.773519 -0.062453 0.107 Uiso 0.524(5) 1 calc R U P C 1
H4PB H 0.255851 0.733240 -0.022709 0.107 Uiso 0.524(5) 1 calc R U P C 1
H4PC H 0.281582 0.798892 -0.049059 0.107 Uiso 0.524(5) 1 calc R U P C 1
C5P C 0.2698(5) 0.8346(8) 0.1290(4) 0.032(3) Uani 0.524(5) 1 d . U P C 1
H5PA H 0.294033 0.800180 0.116101 0.038 Uiso 0.524(5) 1 calc R U P C 1
H5PB H 0.283067 0.841956 0.159339 0.038 Uiso 0.524(5) 1 calc R U P C 1
C6P C 0.2196(5) 0.7954(8) 0.1275(6) 0.049(3) Uani 0.524(5) 1 d . U P C 1
H6PA H 0.204879 0.790187 0.097456 0.059 Uiso 0.524(5) 1 calc R U P C 1
H6PB H 0.195805 0.826970 0.142683 0.059 Uiso 0.524(5) 1 calc R U P C 1
C7P C 0.2247(6) 0.7164(8) 0.1479(5) 0.058(3) Uani 0.524(5) 1 d . U P C 1
H7P1 H 0.190466 0.691901 0.146621 0.070 Uiso 0.524(5) 1 calc R U P C 1
H7P2 H 0.238200 0.721641 0.178306 0.070 Uiso 0.524(5) 1 calc R U P C 1
C8P C 0.2626(7) 0.6629(11) 0.1239(7) 0.084(5) Uani 0.524(5) 1 d . U P C 1
H8P1 H 0.252027 0.663466 0.093177 0.126 Uiso 0.524(5) 1 calc R U P C 1
H8P2 H 0.261229 0.610128 0.134661 0.126 Uiso 0.524(5) 1 calc R U P C 1
H8P3 H 0.297841 0.682443 0.129315 0.126 Uiso 0.524(5) 1 calc R U P C 1
C9P C 0.2379(5) 0.9694(9) 0.1294(5) 0.033(3) Uani 0.524(5) 1 d . U P C 1
H9PA H 0.204229 0.945786 0.133191 0.039 Uiso 0.524(5) 1 calc R U P C 1
H9PB H 0.231438 1.015427 0.111157 0.039 Uiso 0.524(5) 1 calc R U P C 1
C10P C 0.2642(11) 0.9953(19) 0.1743(10) 0.042(5) Uani 0.524(5) 1 d . U P C 1
H10G H 0.284306 0.952463 0.188414 0.050 Uiso 0.524(5) 1 calc R U P C 1
H10H H 0.287491 1.039358 0.171276 0.050 Uiso 0.524(5) 1 calc R U P C 1
C11P C 0.2210(11) 1.0179(16) 0.1996(8) 0.036(4) Uani 0.524(5) 1 d . U P C 1
H11J H 0.199073 0.972525 0.203508 0.043 Uiso 0.524(5) 1 calc R U P C 1
H11K H 0.199491 1.057481 0.183777 0.043 Uiso 0.524(5) 1 calc R U P C 1
C12P C 0.2428(19) 1.050(4) 0.2445(12) 0.076(8) Uani 0.524(5) 1 d . U P C 1
H12J H 0.263285 1.010685 0.260352 0.114 Uiso 0.524(5) 1 calc R U P C 1
H12K H 0.214295 1.065731 0.260457 0.114 Uiso 0.524(5) 1 calc R U P C 1
H12Z H 0.264556 1.095279 0.240481 0.114 Uiso 0.524(5) 1 calc R U P C 1
C13P C 0.3253(5) 0.9370(8) 0.1082(4) 0.031(2) Uani 0.524(5) 1 d . U P C 1
H13M H 0.339825 0.939614 0.138510 0.038 Uiso 0.524(5) 1 calc R U P C 1
H13N H 0.344567 0.896891 0.094240 0.038 Uiso 0.524(5) 1 calc R U P C 1
C14P C 0.3344(5) 1.0126(7) 0.0876(4) 0.045(3) Uani 0.524(5) 1 d . U P C 1
H14G H 0.310424 1.051555 0.097179 0.054 Uiso 0.524(5) 1 calc R U P C 1
H14H H 0.327694 1.007586 0.056251 0.054 Uiso 0.524(5) 1 calc R U P C 1
C15P C 0.3894(6) 1.0385(11) 0.0995(6) 0.057(4) Uani 0.524(5) 1 d . U P C 1
H15G H 0.412724 0.995857 0.093615 0.068 Uiso 0.524(5) 1 calc R U P C 1
H15H H 0.396770 1.082120 0.080834 0.068 Uiso 0.524(5) 1 calc R U P C 1
C16P C 0.4010(5) 1.0623(8) 0.1441(4) 0.065(3) Uani 0.524(5) 1 d . U P C 1
H16G H 0.435606 1.084577 0.148177 0.097 Uiso 0.524(5) 1 calc R U P C 1
H16H H 0.399408 1.017480 0.162802 0.097 Uiso 0.524(5) 1 calc R U P C 1
H16I H 0.375903 1.100743 0.151247 0.097 Uiso 0.524(5) 1 calc R U P C 1
N1G N 0.2898(7) 0.9388(10) 0.1037(5) 0.072(4) Uani 0.476(5) 1 d . U P C 2
C1G C 0.3457(7) 0.9537(11) 0.1178(5) 0.058(4) Uani 0.476(5) 1 d . U P C 2
H1GA H 0.366164 0.910159 0.108387 0.069 Uiso 0.476(5) 1 calc R U P C 2
H1GB H 0.350543 0.955172 0.149336 0.069 Uiso 0.476(5) 1 calc R U P C 2
C2G C 0.3664(10) 1.0275(13) 0.1008(7) 0.079(5) Uani 0.476(5) 1 d . U P C 2
H2GA H 0.345220 1.071589 0.108526 0.095 Uiso 0.476(5) 1 calc R U P C 2
H2GB H 0.364906 1.025163 0.069293 0.095 Uiso 0.476(5) 1 calc R U P C 2
C3G C 0.4230(9) 1.0386(10) 0.1204(6) 0.085(4) Uani 0.476(5) 1 d . U P C 2
H3GA H 0.424527 1.041403 0.151930 0.101 Uiso 0.476(5) 1 calc R U P C 2
H3GB H 0.444210 0.994539 0.112802 0.101 Uiso 0.476(5) 1 calc R U P C 2
C4G C 0.4429(9) 1.1121(10) 0.1030(5) 0.107(6) Uani 0.476(5) 1 d . U P C 2
H4GA H 0.476551 1.124227 0.118100 0.160 Uiso 0.476(5) 1 calc R U P C 2
H4GB H 0.418864 1.154019 0.107011 0.160 Uiso 0.476(5) 1 calc R U P C 2
H4GC H 0.446269 1.105826 0.072477 0.160 Uiso 0.476(5) 1 calc R U P C 2
C5G C 0.2550(7) 0.9924(12) 0.1249(6) 0.065(5) Uani 0.476(5) 1 d . U P C 2
H5GA H 0.260240 1.044732 0.113767 0.078 Uiso 0.476(5) 1 calc R U P C 2
H5GB H 0.219163 0.977544 0.115303 0.078 Uiso 0.476(5) 1 calc R U P C 2
C6G C 0.2599(14) 0.997(2) 0.1714(13) 0.067(8) Uani 0.476(5) 1 d . U P C 2
H6GA H 0.293747 1.020670 0.180126 0.080 Uiso 0.476(5) 1 calc R U P C 2
H6GB H 0.261612 0.943585 0.182100 0.080 Uiso 0.476(5) 1 calc R U P C 2
C7G C 0.2221(16) 1.0378(19) 0.1952(11) 0.050(7) Uani 0.476(5) 1 d . U P C 2
H7GA H 0.221008 1.092343 0.186158 0.060 Uiso 0.476(5) 1 calc R U P C 2
H7GB H 0.187770 1.015537 0.186861 0.060 Uiso 0.476(5) 1 calc R U P C 2
C8G C 0.231(2) 1.036(4) 0.2404(13) 0.076(8) Uani 0.476(5) 1 d . U P C 2
H8GA H 0.218328 1.082877 0.252332 0.114 Uiso 0.476(5) 1 calc R U P C 2
H8GB H 0.268351 1.031320 0.248744 0.114 Uiso 0.476(5) 1 calc R U P C 2
H8GC H 0.213732 0.991113 0.251201 0.114 Uiso 0.476(5) 1 calc R U P C 2
C9G C 0.2810(7) 0.8538(13) 0.1178(6) 0.065(4) Uani 0.476(5) 1 d . U P C 2
H9GA H 0.306194 0.820570 0.105253 0.077 Uiso 0.476(5) 1 calc R U P C 2
H9GB H 0.288450 0.850826 0.149237 0.077 Uiso 0.476(5) 1 calc R U P C 2
C10G C 0.2288(6) 0.8215(13) 0.1060(7) 0.091(5) Uani 0.476(5) 1 d . U P C 2
H10I H 0.203056 0.862167 0.109366 0.109 Uiso 0.476(5) 1 calc R U P C 2
H10J H 0.225769 0.806680 0.075500 0.109 Uiso 0.476(5) 1 calc R U P C 2
C11G C 0.2172(9) 0.7587(16) 0.1297(11) 0.114(7) Uani 0.476(5) 1 d D U P C 2
H11L H 0.183491 0.740143 0.116537 0.137 Uiso 0.476(5) 1 calc R U P C 2
H11M H 0.211270 0.779140 0.158066 0.137 Uiso 0.476(5) 1 calc R U P C 2
C12G C 0.2483(11) 0.6903(15) 0.1380(10) 0.132(9) Uani 0.476(5) 1 d D U P C 2
H12L H 0.274075 0.699637 0.162334 0.198 Uiso 0.476(5) 1 calc R U P C 2
H12M H 0.265588 0.677620 0.112780 0.198 Uiso 0.476(5) 1 calc R U P C 2
H12N H 0.226261 0.647266 0.144680 0.198 Uiso 0.476(5) 1 calc R U P C 2
C13G C 0.2828(7) 0.9469(12) 0.0506(5) 0.100(4) Uani 0.476(5) 1 d D U P C 2
H13O H 0.248824 0.921964 0.044308 0.120 Uiso 0.476(5) 1 calc R U P C 2
H13P H 0.275180 1.002565 0.047957 0.120 Uiso 0.476(5) 1 calc R U P C 2
C14G C 0.3035(9) 0.9341(12) 0.0102(5) 0.135(5) Uani 0.476(5) 1 d D U P C 2
H14I H 0.281390 0.892016 -0.002419 0.162 Uiso 0.476(5) 1 calc R U P C 2
H14J H 0.336831 0.909116 0.019370 0.162 Uiso 0.476(5) 1 calc R U P C 2
C15G C 0.3151(5) 0.9761(8) -0.0275(4) 0.060(3) Uani 0.476(5) 1 d D U P C 2
H15I H 0.280192 0.995499 -0.036723 0.072 Uiso 0.476(5) 1 calc R U P C 2
H15J H 0.332717 1.020810 -0.013063 0.072 Uiso 0.476(5) 1 calc R U P C 2
C16G C 0.3365(6) 0.9821(12) -0.0681(4) 0.101(5) Uani 0.476(5) 1 d D U P C 2
H16J H 0.326123 1.031193 -0.081642 0.151 Uiso 0.476(5) 1 calc R U P C 2
H16K H 0.323700 0.939646 -0.086655 0.151 Uiso 0.476(5) 1 calc R U P C 2
H16L H 0.374042 0.979637 -0.063297 0.151 Uiso 0.476(5) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O16B 1.926(3) . ?
Fe1 O16A 1.957(3) . ?
Fe1 O29C 1.961(3) . ?
Fe1 O19A 2.030(3) . ?
Fe1 O32C 2.046(3) . ?
Fe1 O19B 2.059(3) . ?
Fe1 Na3 3.2009(18) . ?
Fe2 O29A 1.938(3) . ?
Fe2 O29B 1.943(3) . ?
Fe2 O16C 1.951(3) . ?
Fe2 O19C 2.036(3) . ?
Fe2 O31A 2.041(3) . ?
Fe2 O31B 2.045(3) . ?
Fe2 Na4 3.1573(17) . ?
Na3 O3T 2.267(7) . ?
Na3 O5T 2.295(4) . ?
Na3 O12 2.360(5) 4_576 ?
Na3 O19A 2.408(4) . ?
Na3 O32C 2.476(3) . ?
Na3 O19B 2.485(3) . ?
Na3 C17A 3.061(5) . ?
Na3 Na4 3.247(3) 4_576 ?
Na3 H3TA 2.5713 . ?
Na3 H3TB 2.5961 . ?
Na4 O12 2.329(4) . ?
Na4 O4T 2.338(4) . ?
Na4 O31A 2.374(3) . ?
Na4 O31B 2.405(4) . ?
Na4 O5T 2.412(4) 4_675 ?
Na4 O19C 2.465(3) . ?
Na4 H03R 2.5899 . ?
Na4 H4TA 2.6007 . ?
O12 H03R 0.8700 . ?
O12 H04R 0.8684 . ?
C1A C6A 1.388(6) . ?
C1A C2A 1.400(6) . ?
C1A C7A 1.484(7) . ?
C2A C3A 1.387(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.401(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.391(6) . ?
C4A C20A 1.495(7) . ?
C5A C6A 1.382(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A O8A 1.222(6) . ?
C7A N9A 1.355(5) . ?
N9A C10A 1.407(5) . ?
N9A H9A 0.8800 . ?
C10A C11A 1.384(6) . ?
C10A C15A 1.428(6) . ?
C11A C12A 1.395(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.361(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.400(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.403(6) . ?
C14A C17A 1.495(6) . ?
C15A O16A 1.319(5) . ?
C17A O18A 1.237(5) . ?
C17A O19A 1.271(6) . ?
C20A O21A 1.226(5) . ?
C20A N22A 1.344(5) . ?
N22A C23A 1.411(6) . ?
N22A H22A 0.8800 . ?
C23A C24A 1.376(6) . ?
C23A C28A 1.427(5) . ?
C24A C25A 1.393(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.378(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.411(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.400(6) . ?
C27A C30A 1.495(6) . ?
C28A O29A 1.321(5) . ?
C30A O32A 1.243(5) . ?
C30A O31A 1.274(5) . ?
C1B C6B 1.392(6) . ?
C1B C2B 1.395(5) . ?
C1B C7B 1.494(6) . ?
C2B C3B 1.392(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.390(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.392(6) . ?
C4B C20B 1.498(6) . ?
C5B C6B 1.376(6) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B O8B 1.231(5) . ?
C7B N9B 1.347(5) . ?
N9B C10B 1.398(5) . ?
N9B H9B 0.78(5) . ?
C10B C11B 1.385(6) . ?
C10B C15B 1.416(5) . ?
C11B C12B 1.391(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.375(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.405(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.404(6) . ?
C14B C17B 1.489(6) . ?
C15B O16B 1.330(5) . ?
C17B O18B 1.252(5) . ?
C17B O19B 1.279(5) . ?
C20B O21B 1.230(6) . ?
C20B N22B 1.353(5) . ?
N22B C23B 1.412(5) . ?
N22B H22B 0.8800 . ?
C23B C24B 1.378(7) . ?
C23B C28B 1.420(6) . ?
C24B C25B 1.390(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.371(7) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.404(7) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.413(6) . ?
C27B C30B 1.492(6) . ?
C28B O29B 1.321(5) . ?
C30B O32B 1.253(5) . ?
C30B O31B 1.283(6) . ?
C1C C2C 1.389(6) . ?
C1C C6C 1.395(6) . ?
C1C C7C 1.496(5) . ?
C2C C3C 1.379(6) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.393(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.392(6) . ?
C4C C20C 1.494(5) . ?
C5C C6C 1.370(6) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C O8C 1.228(5) . ?
C7C N9C 1.348(5) . ?
N9C C10C 1.415(5) . ?
N9C H9C 0.8800 . ?
C10C C11C 1.374(6) . ?
C10C C15C 1.419(6) . ?
C11C C12C 1.390(6) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.363(7) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.394(6) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.412(5) . ?
C14C C17C 1.494(6) . ?
C15C O16C 1.319(5) . ?
C17C O18C 1.251(5) . ?
C17C O19C 1.278(5) . ?
C20C O21C 1.225(5) . ?
C20C N22C 1.355(5) . ?
N22C C23C 1.418(5) . ?
N22C H22C 0.8800 . ?
C23C C24C 1.375(6) . ?
C23C C28C 1.433(6) . ?
C24C C25C 1.388(7) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.369(7) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.402(7) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.408(5) . ?
C27C C30C 1.496(6) . ?
C28C O29C 1.306(5) . ?
C30C O31C 1.242(5) . ?
C30C O32C 1.288(5) . ?
N1D C2D 1.509(6) . ?
N1D C14D 1.516(6) . ?
N1D C10D 1.518(5) . ?
N1D C6D 1.527(6) . ?
C2D C3D 1.507(6) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.533(7) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D C5D 1.514(7) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D C7D 1.505(8) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C8D 1.567(9) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D C9D 1.514(10) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C10D C11D 1.511(7) . ?
C10D H10A 0.9900 . ?
C10D H10B 0.9900 . ?
C11D C12D 1.522(7) . ?
C11D H11D 0.9900 . ?
C11D H11E 0.9900 . ?
C12D C13D 1.509(8) . ?
C12D H12D 0.9900 . ?
C12D H12E 0.9900 . ?
C13D H13D 0.9800 . ?
C13D H13E 0.9800 . ?
C13D H13F 0.9800 . ?
C14D C15D 1.501(7) . ?
C14D H14A 0.9900 . ?
C14D H14B 0.9900 . ?
C15D C16D 1.543(8) . ?
C15D H15A 0.9900 . ?
C15D H15B 0.9900 . ?
C16D C17D 1.494(8) . ?
C16D H16A 0.9900 . ?
C16D H16B 0.9900 . ?
C17D H17A 0.9800 . ?
C17D H17B 0.9800 . ?
C17D H17C 0.9800 . ?
N1E C10E 1.512(6) . ?
N1E C6E 1.513(6) . ?
N1E C14E 1.532(6) . ?
N1E C2E 1.534(6) . ?
C2E C3E 1.511(7) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.519(7) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E C5E 1.532(9) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C5E H5EA 0.9800 . ?
C5E H5EB 0.9800 . ?
C5E H5EC 0.9800 . ?
C6E C7E 1.541(8) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C7E C8E 1.446(2) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E C9E 1.478(9) . ?
C8E H8E1 0.9900 . ?
C8E H8E2 0.9900 . ?
C9E H9EA 0.9800 . ?
C9E H9EB 0.9800 . ?
C9E H9EC 0.9800 . ?
C10E C11E 1.507(7) . ?
C10E H10C 0.9900 . ?
C10E H10D 0.9900 . ?
C11E C12E 1.502(7) . ?
C11E H11F 0.9900 . ?
C11E H11G 0.9900 . ?
C12E C13E 1.525(9) . ?
C12E H12F 0.9900 . ?
C12E H12G 0.9900 . ?
C13E H13G 0.9800 . ?
C13E H13H 0.9800 . ?
C13E H13I 0.9800 . ?
C14E C15E 1.512(7) . ?
C14E H14C 0.9900 . ?
C14E H14D 0.9900 . ?
C15E C16E 1.517(7) . ?
C15E H15C 0.9900 . ?
C15E H15D 0.9900 . ?
C16E C17E 1.516(8) . ?
C16E H16C 0.9900 . ?
C16E H16D 0.9900 . ?
C17E H17D 0.9800 . ?
C17E H17E 0.9800 . ?
C17E H17F 0.9800 . ?
N1F C14F 1.506(8) . ?
N1F C6F 1.513(8) . ?
N1F C10F 1.516(9) . ?
N1F C2F 1.538(9) . ?
C2F C3F 1.479(11) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.495(11) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F C5F 1.508(12) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C5F H5FA 0.9800 . ?
C5F H5FB 0.9800 . ?
C5F H5FC 0.9800 . ?
C6F C27V 1.451(16) . ?
C6F C27F 1.674(18) . ?
C6F H6F1 0.9900 . ?
C6F H6F2 0.9900 . ?
C10F C11F 1.507(10) . ?
C10F H10E 0.9900 . ?
C10F H10F 0.9900 . ?
C11F C12F 1.520(10) . ?
C11F H11H 0.9900 . ?
C11F H11I 0.9900 . ?
C12F C13F 1.514(11) . ?
C12F H12H 0.9900 . ?
C12F H12I 0.9900 . ?
C13F H13J 0.9800 . ?
C13F H13K 0.9800 . ?
C13F H13L 0.9800 . ?
C14F C15F 1.520(10) . ?
C14F H14E 0.9900 . ?
C14F H14F 0.9900 . ?
C15F C16F 1.521(10) . ?
C15F H15E 0.9900 . ?
C15F H15F 0.9900 . ?
C16F C17F 1.529(11) . ?
C16F H16E 0.9900 . ?
C16F H16F 0.9900 . ?
C17F H17G 0.9800 . ?
C17F H17H 0.9800 . ?
C17F H17I 0.9800 . ?
O1L C2L 1.246(14) . ?
C2L N3L 1.385(16) . ?
C2L H2L 0.9500 . ?
N3L C5L 1.417(14) . ?
N3L C4L 1.457(14) . ?
C4L H4LA 0.9800 . ?
C4L H4LB 0.9800 . ?
C4L H4LC 0.9800 . ?
C5L H5LA 0.9800 . ?
C5L H5LB 0.9800 . ?
C5L H5LC 0.9800 . ?
O5T H1A 0.9407 . ?
O5T H1 0.9448 . ?
O4T H4TA 0.9500 . ?
O4T H4TB 0.9172 . ?
O3T H3TA 0.9499 . ?
O3T H3TB 0.9500 . ?
C27F C18F 1.54(2) . ?
C27F H27A 0.9900 . ?
C27F H27B 0.9900 . ?
C18F C19F 1.297(19) . ?
C18F H18A 0.9900 . ?
C18F H18B 0.9900 . ?
C19F H19A 0.9800 . ?
C19F H19B 0.9800 . ?
C19F H19C 0.9800 . ?
C27V C20V 1.501(2) . ?
C27V H27C 0.9900 . ?
C27V H27D 0.9900 . ?
C18V C20V 1.307(2) . ?
C18V H18C 0.9800 . ?
C18V H18D 0.9800 . ?
C18V H18E 0.9800 . ?
C20V H20A 0.9900 . ?
C20V H20B 0.9900 . ?
N1P C13P 1.509(12) . ?
N1P C1P 1.517(12) . ?
N1P C5P 1.520(15) . ?
N1P C9P 1.527(15) . ?
C1P C2P 1.516(11) . ?
C1P H1PA 0.9900 . ?
C1P H1PB 0.9900 . ?
C2P C3P 1.596(14) . ?
C2P H2PA 0.9900 . ?
C2P H2PB 0.9900 . ?
C3P C4P 1.459(15) . ?
C3P H3PA 0.9900 . ?
C3P H3PB 0.9900 . ?
C4P H4PA 0.9800 . ?
C4P H4PB 0.9800 . ?
C4P H4PC 0.9800 . ?
C5P C6P 1.475(17) . ?
C5P H5PA 0.9900 . ?
C5P H5PB 0.9900 . ?
C6P C7P 1.516(19) . ?
C6P H6PA 0.9900 . ?
C6P H6PB 0.9900 . ?
C7P C8P 1.605(18) . ?
C7P H7P1 0.9900 . ?
C7P H7P2 0.9900 . ?
C8P H8P1 0.9800 . ?
C8P H8P2 0.9800 . ?
C8P H8P3 0.9800 . ?
C9P C10P 1.57(3) . ?
C9P H9PA 0.9900 . ?
C9P H9PB 0.9900 . ?
C10P C11P 1.50(4) . ?
C10P H10G 0.9900 . ?
C10P H10H 0.9900 . ?
C11P C12P 1.58(4) . ?
C11P H11J 0.9900 . ?
C11P H11K 0.9900 . ?
C12P H12J 0.9800 . ?
C12P H12K 0.9800 . ?
C12P H12Z 0.9800 . ?
C13P C14P 1.496(16) . ?
C13P H13M 0.9900 . ?
C13P H13N 0.9900 . ?
C14P C15P 1.519(17) . ?
C14P H14G 0.9900 . ?
C14P H14H 0.9900 . ?
C15P C16P 1.47(2) . ?
C15P H15G 0.9900 . ?
C15P H15H 0.9900 . ?
C16P H16G 0.9800 . ?
C16P H16H 0.9800 . ?
C16P H16I 0.9800 . ?
N1G C5G 1.51(2) . ?
N1G C1G 1.51(2) . ?
N1G C9G 1.57(2) . ?
N1G C13G 1.67(2) . ?
C1G C2G 1.51(3) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G C3G 1.56(3) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G C4G 1.51(2) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C5G C6G 1.46(5) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G C7G 1.48(5) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C7G C8G 1.42(5) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C9G C10G 1.49(2) . ?
C9G H9GA 0.9900 . ?
C9G H9GB 0.9900 . ?
C10G C11G 1.37(3) . ?
C10G H10I 0.9900 . ?
C10G H10J 0.9900 . ?
C11G C12G 1.450(2) . ?
C11G H11L 0.9900 . ?
C11G H11M 0.9900 . ?
C12G H12L 0.9800 . ?
C12G H12M 0.9800 . ?
C12G H12N 0.9800 . ?
C13G C14G 1.452(2) . ?
C13G H13O 0.9900 . ?
C13G H13P 0.9900 . ?
C14G C15G 1.453(2) . ?
C14G H14I 0.9900 . ?
C14G H14J 0.9900 . ?
C15G C16G 1.449(2) . ?
C15G H15I 0.9900 . ?
C15G H15J 0.9900 . ?
C16G H16J 0.9800 . ?
C16G H16K 0.9800 . ?
C16G H16L 0.9800 . ?

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
O16B Fe1 O16A 93.04(12) . . ?
O16B Fe1 O29C 90.26(12) . . ?
O16A Fe1 O29C 90.16(12) . . ?
O16B Fe1 O19A 99.43(13) . . ?
O16A Fe1 O19A 86.23(12) . . ?
O29C Fe1 O19A 169.81(13) . . ?
O16B Fe1 O32C 167.12(13) . . ?
O16A Fe1 O32C 99.68(12) . . ?
O29C Fe1 O32C 87.69(12) . . ?
O19A Fe1 O32C 83.53(13) . . ?
O16B Fe1 O19B 85.58(12) . . ?
O16A Fe1 O19B 169.76(13) . . ?
O29C Fe1 O19B 99.99(13) . . ?
O19A Fe1 O19B 83.99(12) . . ?
O32C Fe1 O19B 82.26(12) . . ?
O16B Fe1 Na3 122.83(9) . . ?
O16A Fe1 Na3 123.05(9) . . ?
O29C Fe1 Na3 127.48(9) . . ?
O19A Fe1 Na3 48.74(10) . . ?
O32C Fe1 Na3 50.68(9) . . ?
O19B Fe1 Na3 50.92(9) . . ?
O29A Fe2 O29B 92.01(12) . . ?
O29A Fe2 O16C 91.24(12) . . ?
O29B Fe2 O16C 91.47(12) . . ?
O29A Fe2 O19C 168.56(13) . . ?
O29B Fe2 O19C 99.32(12) . . ?
O16C Fe2 O19C 86.96(12) . . ?
O29A Fe2 O31A 86.08(12) . . ?
O29B Fe2 O31A 169.03(13) . . ?
O16C Fe2 O31A 99.37(13) . . ?
O19C Fe2 O31A 83.08(12) . . ?
O29A Fe2 O31B 99.71(13) . . ?
O29B Fe2 O31B 86.60(12) . . ?
O16C Fe2 O31B 168.93(12) . . ?
O19C Fe2 O31B 82.61(12) . . ?
O31A Fe2 O31B 83.08(13) . . ?
O29A Fe2 Na4 122.33(9) . . ?
O29B Fe2 Na4 125.22(9) . . ?
O16C Fe2 Na4 124.84(9) . . ?
O19C Fe2 Na4 51.29(9) . . ?
O31A Fe2 Na4 48.74(9) . . ?
O31B Fe2 Na4 49.61(10) . . ?
O3T Na3 O5T 93.5(2) . . ?
O3T Na3 O12 83.6(2) . 4_576 ?
O5T Na3 O12 93.54(14) . 4_576 ?
O3T Na3 O19A 97.3(2) . . ?
O5T Na3 O19A 117.33(13) . . ?
O12 Na3 O19A 148.90(14) 4_576 . ?
O3T Na3 O32C 123.4(2) . . ?
O5T Na3 O32C 142.66(15) . . ?
O12 Na3 O32C 85.93(13) 4_576 . ?
O19A Na3 O32C 67.52(11) . . ?
O3T Na3 O19B 159.2(2) . . ?
O5T Na3 O19B 81.37(12) . . ?
O12 Na3 O19B 116.67(17) 4_576 . ?
O19A Na3 O19B 67.98(11) . . ?
O32C Na3 O19B 65.94(11) . . ?
O3T Na3 C17A 76.3(2) . . ?
O5T Na3 C17A 127.57(14) . . ?
O12 Na3 C17A 134.54(15) 4_576 . ?
O19A Na3 C17A 23.18(11) . . ?
O32C Na3 C17A 72.69(12) . . ?
O19B Na3 C17A 90.88(12) . . ?
O3T Na3 Fe1 133.35(19) . . ?
O5T Na3 Fe1 118.76(10) . . ?
O12 Na3 Fe1 123.21(12) 4_576 . ?
O19A Na3 Fe1 39.33(8) . . ?
O32C Na3 Fe1 39.72(7) . . ?
O19B Na3 Fe1 40.04(7) . . ?
C17A Na3 Fe1 57.60(9) . . ?
O3T Na3 Na4 90.65(19) . 4_576 ?
O5T Na3 Na4 47.90(9) . 4_576 ?
O12 Na3 Na4 45.78(10) 4_576 4_576 ?
O19A Na3 Na4 163.91(11) . 4_576 ?
O32C Na3 Na4 119.09(11) . 4_576 ?
O19B Na3 Na4 100.41(10) . 4_576 ?
C17A Na3 Na4 166.24(11) . 4_576 ?
Fe1 Na3 Na4 135.85(8) . 4_576 ?
O3T Na3 H3TA 21.5 . . ?
O5T Na3 H3TA 112.0 . . ?
O12 Na3 H3TA 93.3 4_576 . ?
O19A Na3 H3TA 79.2 . . ?
O32C Na3 H3TA 105.3 . . ?
O19B Na3 H3TA 146.9 . . ?
C17A Na3 H3TA 56.7 . . ?
Fe1 Na3 H3TA 112.4 . . ?
Na4 Na3 H3TA 111.0 4_576 . ?
O3T Na3 H3TB 21.2 . . ?
O5T Na3 H3TB 76.3 . . ?
O12 Na3 H3TB 96.8 4_576 . ?
O19A Na3 H3TB 94.3 . . ?
O32C Na3 H3TB 140.9 . . ?
O19B Na3 H3TB 140.7 . . ?
C17A Na3 H3TB 78.1 . . ?
Fe1 Na3 H3TB 133.6 . . ?
Na4 Na3 H3TB 88.1 4_576 . ?
H3TA Na3 H3TB 35.8 . . ?
O12 Na4 O4T 98.34(16) . . ?
O12 Na4 O31A 83.96(13) . . ?
O4T Na4 O31A 145.13(14) . . ?
O12 Na4 O31B 135.40(15) . . ?
O4T Na4 O31B 86.23(13) . . ?
O31A Na4 O31B 69.10(12) . . ?
O12 Na4 O5T 91.34(15) . 4_675 ?
O4T Na4 O5T 85.52(13) . 4_675 ?
O31A Na4 O5T 129.33(14) . 4_675 ?
O31B Na4 O5T 133.25(13) . 4_675 ?
O12 Na4 O19C 134.36(17) . . ?
O4T Na4 O19C 125.42(13) . . ?
O31A Na4 O19C 67.93(10) . . ?
O31B Na4 O19C 67.17(11) . . ?
O5T Na4 O19C 80.93(11) 4_675 . ?
O12 Na4 Fe2 124.24(11) . . ?
O4T Na4 Fe2 125.82(11) . . ?
O31A Na4 Fe2 40.27(8) . . ?
O31B Na4 Fe2 40.38(8) . . ?
O5T Na4 Fe2 121.00(10) 4_675 . ?
O19C Na4 Fe2 40.15(7) . . ?
O12 Na4 Na3 46.57(11) . 4_675 ?
O4T Na4 Na3 89.86(11) . 4_675 ?
O31A Na4 Na3 115.00(11) . 4_675 ?
O31B Na4 Na3 175.87(11) . 4_675 ?
O5T Na4 Na3 44.90(9) 4_675 4_675 ?
O19C Na4 Na3 114.35(10) . 4_675 ?
Fe2 Na4 Na3 143.18(8) . 4_675 ?
O12 Na4 H03R 19.5 . . ?
O4T Na4 H03R 114.4 . . ?
O31A Na4 H03R 64.5 . . ?
O31B Na4 H03R 122.3 . . ?
O5T Na4 H03R 102.9 4_675 . ?
O19C Na4 H03R 120.1 . . ?
Fe2 Na4 H03R 104.8 . . ?
Na3 Na4 H03R 60.7 4_675 . ?
O12 Na4 H4TA 101.1 . . ?
O4T Na4 H4TA 21.3 . . ?
O31A Na4 H4TA 165.6 . . ?
O31B Na4 H4TA 98.6 . . ?
O5T Na4 H4TA 64.4 4_675 . ?
O19C Na4 H4TA 115.1 . . ?
Fe2 Na4 H4TA 132.8 . . ?
Na3 Na4 H4TA 77.3 4_675 . ?
H03R Na4 H4TA 120.1 . . ?
Na4 O12 Na3 87.64(14) . 4_675 ?
Na4 O12 H03R 97.5 . . ?
Na3 O12 H03R 130.9 4_675 . ?
Na4 O12 H04R 138.0 . . ?
Na3 O12 H04R 102.7 4_675 . ?
H03R O12 H04R 105.2 . . ?
C6A C1A C2A 119.0(4) . . ?
C6A C1A C7A 123.6(4) . . ?
C2A C1A C7A 117.4(4) . . ?
C3A C2A C1A 120.1(4) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.8(4) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 118.4(4) . . ?
C5A C4A C20A 117.5(4) . . ?
C3A C4A C20A 124.1(4) . . ?
C6A C5A C4A 120.9(4) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C5A C6A C1A 120.8(4) . . ?
C5A C6A H6A 119.6 . . ?
C1A C6A H6A 119.6 . . ?
O8A C7A N9A 122.8(5) . . ?
O8A C7A C1A 121.4(4) . . ?
N9A C7A C1A 115.7(4) . . ?
C7A N9A C10A 129.3(4) . . ?
C7A N9A H9A 115.3 . . ?
C10A N9A H9A 115.3 . . ?
C11A C10A N9A 125.2(4) . . ?
C11A C10A C15A 121.5(4) . . ?
N9A C10A C15A 113.2(4) . . ?
C10A C11A C12A 118.6(5) . . ?
C10A C11A H11A 120.7 . . ?
C12A C11A H11A 120.7 . . ?
C13A C12A C11A 121.0(5) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C12A C13A C14A 121.5(5) . . ?
C12A C13A H13A 119.2 . . ?
C14A C13A H13A 119.2 . . ?
C13A C14A C15A 119.2(4) . . ?
C13A C14A C17A 118.3(4) . . ?
C15A C14A C17A 122.3(4) . . ?
O16A C15A C14A 125.1(4) . . ?
O16A C15A C10A 116.7(4) . . ?
C14A C15A C10A 118.1(4) . . ?
C15A O16A Fe1 130.8(3) . . ?
O18A C17A O19A 121.3(5) . . ?
O18A C17A C14A 119.5(5) . . ?
O19A C17A C14A 119.2(4) . . ?
O18A C17A Na3 81.6(3) . . ?
O19A C17A Na3 48.2(2) . . ?
C14A C17A Na3 146.1(3) . . ?
C17A O19A Fe1 130.9(3) . . ?
C17A O19A Na3 108.6(3) . . ?
Fe1 O19A Na3 91.92(13) . . ?
O21A C20A N22A 123.2(4) . . ?
O21A C20A C4A 120.7(4) . . ?
N22A C20A C4A 116.2(4) . . ?
C20A N22A C23A 129.3(4) . . ?
C20A N22A H22A 115.4 . . ?
C23A N22A H22A 115.4 . . ?
C24A C23A N22A 125.9(4) . . ?
C24A C23A C28A 121.5(4) . . ?
N22A C23A C28A 112.6(4) . . ?
C23A C24A C25A 119.9(4) . . ?
C23A C24A H24A 120.1 . . ?
C25A C24A H24A 120.1 . . ?
C26A C25A C24A 119.7(5) . . ?
C26A C25A H25A 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C25A C26A C27A 121.6(5) . . ?
C25A C26A H26A 119.2 . . ?
C27A C26A H26A 119.2 . . ?
C28A C27A C26A 119.1(4) . . ?
C28A C27A C30A 122.6(4) . . ?
C26A C27A C30A 118.3(4) . . ?
O29A C28A C27A 125.8(4) . . ?
O29A C28A C23A 115.9(4) . . ?
C27A C28A C23A 118.2(4) . . ?
C28A O29A Fe2 129.0(3) . . ?
O32A C30A O31A 122.1(4) . . ?
O32A C30A C27A 118.9(4) . . ?
O31A C30A C27A 119.0(4) . . ?
C30A O31A Fe2 133.5(3) . . ?
C30A O31A Na4 130.8(3) . . ?
Fe2 O31A Na4 90.99(12) . . ?
C6B C1B C2B 118.7(4) . . ?
C6B C1B C7B 123.7(4) . . ?
C2B C1B C7B 117.6(4) . . ?
C3B C2B C1B 120.6(4) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C4B C3B C2B 120.1(4) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C3B C4B C5B 119.0(4) . . ?
C3B C4B C20B 125.0(4) . . ?
C5B C4B C20B 116.0(4) . . ?
C6B C5B C4B 121.0(4) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C5B C6B C1B 120.5(4) . . ?
C5B C6B H6B 119.7 . . ?
C1B C6B H6B 119.7 . . ?
O8B C7B N9B 123.9(4) . . ?
O8B C7B C1B 121.7(4) . . ?
N9B C7B C1B 114.4(4) . . ?
C7B N9B C10B 130.8(4) . . ?
C7B N9B H9B 116(4) . . ?
C10B N9B H9B 113(4) . . ?
C11B C10B N9B 126.5(4) . . ?
C11B C10B C15B 120.9(4) . . ?
N9B C10B C15B 112.5(4) . . ?
C10B C11B C12B 119.3(4) . . ?
C10B C11B H11B 120.4 . . ?
C12B C11B H11B 120.4 . . ?
C13B C12B C11B 120.5(5) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
C12B C13B C14B 121.6(4) . . ?
C12B C13B H13B 119.2 . . ?
C14B C13B H13B 119.2 . . ?
C15B C14B C13B 118.3(4) . . ?
C15B C14B C17B 122.2(4) . . ?
C13B C14B C17B 119.5(4) . . ?
O16B C15B C14B 125.0(4) . . ?
O16B C15B C10B 115.5(4) . . ?
C14B C15B C10B 119.5(4) . . ?
C15B O16B Fe1 127.0(2) . . ?
O18B C17B O19B 121.8(4) . . ?
O18B C17B C14B 119.4(4) . . ?
O19B C17B C14B 118.7(3) . . ?
C17B O19B Fe1 132.6(2) . . ?
C17B O19B Na3 132.6(3) . . ?
Fe1 O19B Na3 89.04(12) . . ?
O21B C20B N22B 123.5(4) . . ?
O21B C20B C4B 120.4(4) . . ?
N22B C20B C4B 116.1(4) . . ?
C20B N22B C23B 128.5(4) . . ?
C20B N22B H22B 115.8 . . ?
C23B N22B H22B 115.8 . . ?
C24B C23B N22B 125.5(4) . . ?
C24B C23B C28B 121.9(4) . . ?
N22B C23B C28B 112.5(4) . . ?
C23B C24B C25B 119.3(5) . . ?
C23B C24B H24B 120.3 . . ?
C25B C24B H24B 120.3 . . ?
C26B C25B C24B 120.2(5) . . ?
C26B C25B H25B 119.9 . . ?
C24B C25B H25B 119.9 . . ?
C25B C26B C27B 121.8(5) . . ?
C25B C26B H26B 119.1 . . ?
C27B C26B H26B 119.1 . . ?
C26B C27B C28B 118.8(4) . . ?
C26B C27B C30B 119.7(4) . . ?
C28B C27B C30B 121.5(4) . . ?
O29B C28B C27B 124.9(4) . . ?
O29B C28B C23B 117.2(4) . . ?
C27B C28B C23B 117.9(4) . . ?
C28B O29B Fe2 128.8(3) . . ?
O32B C30B O31B 122.3(4) . . ?
O32B C30B C27B 118.4(4) . . ?
O31B C30B C27B 119.3(4) . . ?
C30B O31B Fe2 131.8(3) . . ?
C30B O31B Na4 128.3(3) . . ?
Fe2 O31B Na4 90.01(13) . . ?
C2C C1C C6C 118.5(4) . . ?
C2C C1C C7C 124.4(4) . . ?
C6C C1C C7C 117.1(4) . . ?
C3C C2C C1C 120.8(4) . . ?
C3C C2C H2C 119.6 . . ?
C1C C2C H2C 119.6 . . ?
C2C C3C C4C 120.3(4) . . ?
C2C C3C H3C 119.9 . . ?
C4C C3C H3C 119.9 . . ?
C5C C4C C3C 119.0(4) . . ?
C5C C4C C20C 125.2(4) . . ?
C3C C4C C20C 115.8(4) . . ?
C6C C5C C4C 120.4(4) . . ?
C6C C5C H5C 119.8 . . ?
C4C C5C H5C 119.8 . . ?
C5C C6C C1C 120.9(4) . . ?
C5C C6C H6C 119.5 . . ?
C1C C6C H6C 119.5 . . ?
O8C C7C N9C 123.4(4) . . ?
O8C C7C C1C 121.0(4) . . ?
N9C C7C C1C 115.6(4) . . ?
C7C N9C C10C 128.8(4) . . ?
C7C N9C H9C 115.6 . . ?
C10C N9C H9C 115.6 . . ?
C11C C10C N9C 125.1(4) . . ?
C11C C10C C15C 121.5(4) . . ?
N9C C10C C15C 113.4(4) . . ?
C10C C11C C12C 120.1(5) . . ?
C10C C11C H11C 120.0 . . ?
C12C C11C H11C 120.0 . . ?
C13C C12C C11C 119.2(5) . . ?
C13C C12C H12C 120.4 . . ?
C11C C12C H12C 120.4 . . ?
C12C C13C C14C 122.7(4) . . ?
C12C C13C H13C 118.7 . . ?
C14C C13C H13C 118.7 . . ?
C13C C14C C15C 118.8(4) . . ?
C13C C14C C17C 118.4(4) . . ?
C15C C14C C17C 122.7(4) . . ?
O16C C15C C14C 125.7(4) . . ?
O16C C15C C10C 116.6(3) . . ?
C14C C15C C10C 117.7(4) . . ?
C15C O16C Fe2 129.8(3) . . ?
O18C C17C O19C 121.3(4) . . ?
O18C C17C C14C 119.0(4) . . ?
O19C C17C C14C 119.7(3) . . ?
C17C O19C Fe2 133.4(3) . . ?
C17C O19C Na4 128.9(3) . . ?
Fe2 O19C Na4 88.56(11) . . ?
O21C C20C N22C 122.5(4) . . ?
O21C C20C C4C 120.5(4) . . ?
N22C C20C C4C 116.9(4) . . ?
C20C N22C C23C 127.6(4) . . ?
C20C N22C H22C 116.2 . . ?
C23C N22C H22C 116.2 . . ?
C24C C23C N22C 125.4(4) . . ?
C24C C23C C28C 121.3(4) . . ?
N22C C23C C28C 113.3(4) . . ?
C23C C24C C25C 120.2(5) . . ?
C23C C24C H24C 119.9 . . ?
C25C C24C H24C 119.9 . . ?
C26C C25C C24C 120.0(5) . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C26C C27C 121.3(4) . . ?
C25C C26C H26C 119.4 . . ?
C27C C26C H26C 119.4 . . ?
C26C C27C C28C 120.0(4) . . ?
C26C C27C C30C 117.6(4) . . ?
C28C C27C C30C 122.2(4) . . ?
O29C C28C C27C 125.6(4) . . ?
O29C C28C C23C 117.3(4) . . ?
C27C C28C C23C 117.2(4) . . ?
C28C O29C Fe1 129.1(3) . . ?
O31C C30C O32C 122.1(4) . . ?
O31C C30C C27C 118.2(4) . . ?
O32C C30C C27C 119.7(4) . . ?
C30C O32C Fe1 130.4(3) . . ?
C30C O32C Na3 125.2(3) . . ?
Fe1 O32C Na3 89.60(12) . . ?
C2D N1D C14D 112.4(4) . . ?
C2D N1D C10D 105.4(3) . . ?
C14D N1D C10D 111.8(3) . . ?
C2D N1D C6D 111.2(4) . . ?
C14D N1D C6D 105.7(3) . . ?
C10D N1D C6D 110.6(4) . . ?
C3D C2D N1D 116.3(4) . . ?
C3D C2D H2DA 108.2 . . ?
N1D C2D H2DA 108.2 . . ?
C3D C2D H2DB 108.2 . . ?
N1D C2D H2DB 108.2 . . ?
H2DA C2D H2DB 107.4 . . ?
C2D C3D C4D 109.9(4) . . ?
C2D C3D H3DA 109.7 . . ?
C4D C3D H3DA 109.7 . . ?
C2D C3D H3DB 109.7 . . ?
C4D C3D H3DB 109.7 . . ?
H3DA C3D H3DB 108.2 . . ?
C5D C4D C3D 112.0(4) . . ?
C5D C4D H4DA 109.2 . . ?
C3D C4D H4DA 109.2 . . ?
C5D C4D H4DB 109.2 . . ?
C3D C4D H4DB 109.2 . . ?
H4DA C4D H4DB 107.9 . . ?
C4D C5D H5DA 109.5 . . ?
C4D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
C4D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C7D C6D N1D 116.4(4) . . ?
C7D C6D H6DA 108.2 . . ?
N1D C6D H6DA 108.2 . . ?
C7D C6D H6DB 108.2 . . ?
N1D C6D H6DB 108.2 . . ?
H6DA C6D H6DB 107.3 . . ?
C6D C7D C8D 110.9(5) . . ?
C6D C7D H7DA 109.5 . . ?
C8D C7D H7DA 109.5 . . ?
C6D C7D H7DB 109.5 . . ?
C8D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 108.1 . . ?
C9D C8D C7D 110.3(6) . . ?
C9D C8D H8DA 109.6 . . ?
C7D C8D H8DA 109.6 . . ?
C9D C8D H8DB 109.6 . . ?
C7D C8D H8DB 109.6 . . ?
H8DA C8D H8DB 108.1 . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C11D C10D N1D 116.9(4) . . ?
C11D C10D H10A 108.1 . . ?
N1D C10D H10A 108.1 . . ?
C11D C10D H10B 108.1 . . ?
N1D C10D H10B 108.1 . . ?
H10A C10D H10B 107.3 . . ?
C10D C11D C12D 109.2(4) . . ?
C10D C11D H11D 109.8 . . ?
C12D C11D H11D 109.8 . . ?
C10D C11D H11E 109.8 . . ?
C12D C11D H11E 109.8 . . ?
H11D C11D H11E 108.3 . . ?
C13D C12D C11D 112.9(5) . . ?
C13D C12D H12D 109.0 . . ?
C11D C12D H12D 109.0 . . ?
C13D C12D H12E 109.0 . . ?
C11D C12D H12E 109.0 . . ?
H12D C12D H12E 107.8 . . ?
C12D C13D H13D 109.5 . . ?
C12D C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
C12D C13D H13F 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C15D C14D N1D 116.6(4) . . ?
C15D C14D H14A 108.1 . . ?
N1D C14D H14A 108.1 . . ?
C15D C14D H14B 108.1 . . ?
N1D C14D H14B 108.1 . . ?
H14A C14D H14B 107.3 . . ?
C14D C15D C16D 109.5(4) . . ?
C14D C15D H15A 109.8 . . ?
C16D C15D H15A 109.8 . . ?
C14D C15D H15B 109.8 . . ?
C16D C15D H15B 109.8 . . ?
H15A C15D H15B 108.2 . . ?
C17D C16D C15D 113.0(5) . . ?
C17D C16D H16A 109.0 . . ?
C15D C16D H16A 109.0 . . ?
C17D C16D H16B 109.0 . . ?
C15D C16D H16B 109.0 . . ?
H16A C16D H16B 107.8 . . ?
C16D C17D H17A 109.5 . . ?
C16D C17D H17B 109.5 . . ?
H17A C17D H17B 109.5 . . ?
C16D C17D H17C 109.5 . . ?
H17A C17D H17C 109.5 . . ?
H17B C17D H17C 109.5 . . ?
C10E N1E C6E 108.6(3) . . ?
C10E N1E C14E 110.9(4) . . ?
C6E N1E C14E 110.5(3) . . ?
C10E N1E C2E 110.3(3) . . ?
C6E N1E C2E 110.9(4) . . ?
C14E N1E C2E 105.5(3) . . ?
C3E C2E N1E 115.6(4) . . ?
C3E C2E H2EA 108.4 . . ?
N1E C2E H2EA 108.4 . . ?
C3E C2E H2EB 108.4 . . ?
N1E C2E H2EB 108.4 . . ?
H2EA C2E H2EB 107.4 . . ?
C2E C3E C4E 108.7(4) . . ?
C2E C3E H3EA 110.0 . . ?
C4E C3E H3EA 109.9 . . ?
C2E C3E H3EB 109.9 . . ?
C4E C3E H3EB 110.0 . . ?
H3EA C3E H3EB 108.3 . . ?
C3E C4E C5E 113.5(5) . . ?
C3E C4E H4EA 108.9 . . ?
C5E C4E H4EA 108.9 . . ?
C3E C4E H4EB 108.9 . . ?
C5E C4E H4EB 108.9 . . ?
H4EA C4E H4EB 107.7 . . ?
C4E C5E H5EA 109.5 . . ?
C4E C5E H5EB 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
C4E C5E H5EC 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
N1E C6E C7E 114.2(4) . . ?
N1E C6E H6EA 108.7 . . ?
C7E C6E H6EA 108.7 . . ?
N1E C6E H6EB 108.7 . . ?
C7E C6E H6EB 108.7 . . ?
H6EA C6E H6EB 107.6 . . ?
C8E C7E C6E 116.9(6) . . ?
C8E C7E H7EA 108.1 . . ?
C6E C7E H7EA 108.1 . . ?
C8E C7E H7EB 108.1 . . ?
C6E C7E H7EB 108.1 . . ?
H7EA C7E H7EB 107.3 . . ?
C7E C8E C9E 115.8(6) . . ?
C7E C8E H8E1 108.3 . . ?
C9E C8E H8E1 108.3 . . ?
C7E C8E H8E2 108.3 . . ?
C9E C8E H8E2 108.3 . . ?
H8E1 C8E H8E2 107.4 . . ?
C8E C9E H9EA 109.5 . . ?
C8E C9E H9EB 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
C8E C9E H9EC 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
C11E C10E N1E 116.0(4) . . ?
C11E C10E H10C 108.3 . . ?
N1E C10E H10C 108.3 . . ?
C11E C10E H10D 108.3 . . ?
N1E C10E H10D 108.3 . . ?
H10C C10E H10D 107.4 . . ?
C12E C11E C10E 111.9(5) . . ?
C12E C11E H11F 109.2 . . ?
C10E C11E H11F 109.2 . . ?
C12E C11E H11G 109.2 . . ?
C10E C11E H11G 109.2 . . ?
H11F C11E H11G 107.9 . . ?
C11E C12E C13E 112.8(5) . . ?
C11E C12E H12F 109.0 . . ?
C13E C12E H12F 109.0 . . ?
C11E C12E H12G 109.0 . . ?
C13E C12E H12G 109.0 . . ?
H12F C12E H12G 107.8 . . ?
C12E C13E H13G 109.5 . . ?
C12E C13E H13H 109.5 . . ?
H13G C13E H13H 109.5 . . ?
C12E C13E H13I 109.5 . . ?
H13G C13E H13I 109.5 . . ?
H13H C13E H13I 109.5 . . ?
C15E C14E N1E 116.5(4) . . ?
C15E C14E H14C 108.2 . . ?
N1E C14E H14C 108.2 . . ?
C15E C14E H14D 108.2 . . ?
N1E C14E H14D 108.2 . . ?
H14C C14E H14D 107.3 . . ?
C14E C15E C16E 109.0(4) . . ?
C14E C15E H15C 109.9 . . ?
C16E C15E H15C 109.9 . . ?
C14E C15E H15D 109.9 . . ?
C16E C15E H15D 109.9 . . ?
H15C C15E H15D 108.3 . . ?
C17E C16E C15E 113.0(5) . . ?
C17E C16E H16C 109.0 . . ?
C15E C16E H16C 109.0 . . ?
C17E C16E H16D 109.0 . . ?
C15E C16E H16D 109.0 . . ?
H16C C16E H16D 107.8 . . ?
C16E C17E H17D 109.5 . . ?
C16E C17E H17E 109.5 . . ?
H17D C17E H17E 109.5 . . ?
C16E C17E H17F 109.5 . . ?
H17D C17E H17F 109.5 . . ?
H17E C17E H17F 109.5 . . ?
C14F N1F C6F 106.0(5) . . ?
C14F N1F C10F 111.2(6) . . ?
C6F N1F C10F 111.2(6) . . ?
C14F N1F C2F 111.0(6) . . ?
C6F N1F C2F 109.8(5) . . ?
C10F N1F C2F 107.7(5) . . ?
C3F C2F N1F 116.2(6) . . ?
C3F C2F H2FA 108.2 . . ?
N1F C2F H2FA 108.2 . . ?
C3F C2F H2FB 108.2 . . ?
N1F C2F H2FB 108.2 . . ?
H2FA C2F H2FB 107.4 . . ?
C2F C3F C4F 111.6(6) . . ?
C2F C3F H3FA 109.3 . . ?
C4F C3F H3FA 109.3 . . ?
C2F C3F H3FB 109.3 . . ?
C4F C3F H3FB 109.3 . . ?
H3FA C3F H3FB 108.0 . . ?
C3F C4F C5F 115.1(7) . . ?
C3F C4F H4FA 108.5 . . ?
C5F C4F H4FA 108.5 . . ?
C3F C4F H4FB 108.5 . . ?
C5F C4F H4FB 108.5 . . ?
H4FA C4F H4FB 107.5 . . ?
C4F C5F H5FA 109.5 . . ?
C4F C5F H5FB 109.5 . . ?
H5FA C5F H5FB 109.5 . . ?
C4F C5F H5FC 109.5 . . ?
H5FA C5F H5FC 109.5 . . ?
H5FB C5F H5FC 109.5 . . ?
C27V C6F N1F 131.1(8) . . ?
N1F C6F C27F 105.4(7) . . ?
N1F C6F H6F1 110.7 . . ?
C27F C6F H6F1 110.7 . . ?
N1F C6F H6F2 110.7 . . ?
C27F C6F H6F2 110.7 . . ?
H6F1 C6F H6F2 108.8 . . ?
C11F C10F N1F 115.9(5) . . ?
C11F C10F H10E 108.3 . . ?
N1F C10F H10E 108.3 . . ?
C11F C10F H10F 108.3 . . ?
N1F C10F H10F 108.3 . . ?
H10E C10F H10F 107.4 . . ?
C10F C11F C12F 109.2(6) . . ?
C10F C11F H11H 109.8 . . ?
C12F C11F H11H 109.8 . . ?
C10F C11F H11I 109.8 . . ?
C12F C11F H11I 109.8 . . ?
H11H C11F H11I 108.3 . . ?
C13F C12F C11F 113.1(6) . . ?
C13F C12F H12H 109.0 . . ?
C11F C12F H12H 109.0 . . ?
C13F C12F H12I 109.0 . . ?
C11F C12F H12I 109.0 . . ?
H12H C12F H12I 107.8 . . ?
C12F C13F H13J 109.5 . . ?
C12F C13F H13K 109.5 . . ?
H13J C13F H13K 109.5 . . ?
C12F C13F H13L 109.5 . . ?
H13J C13F H13L 109.5 . . ?
H13K C13F H13L 109.5 . . ?
N1F C14F C15F 114.6(5) . . ?
N1F C14F H14E 108.6 . . ?
C15F C14F H14E 108.6 . . ?
N1F C14F H14F 108.6 . . ?
C15F C14F H14F 108.6 . . ?
H14E C14F H14F 107.6 . . ?
C14F C15F C16F 109.3(6) . . ?
C14F C15F H15E 109.8 . . ?
C16F C15F H15E 109.8 . . ?
C14F C15F H15F 109.8 . . ?
C16F C15F H15F 109.8 . . ?
H15E C15F H15F 108.3 . . ?
C15F C16F C17F 111.5(7) . . ?
C15F C16F H16E 109.3 . . ?
C17F C16F H16E 109.3 . . ?
C15F C16F H16F 109.3 . . ?
C17F C16F H16F 109.3 . . ?
H16E C16F H16F 108.0 . . ?
C16F C17F H17G 109.5 . . ?
C16F C17F H17H 109.5 . . ?
H17G C17F H17H 109.5 . . ?
C16F C17F H17I 109.5 . . ?
H17G C17F H17I 109.5 . . ?
H17H C17F H17I 109.5 . . ?
O1L C2L N3L 124.3(14) . . ?
O1L C2L H2L 117.8 . . ?
N3L C2L H2L 117.8 . . ?
C2L N3L C5L 121.0(12) . . ?
C2L N3L C4L 119.8(11) . . ?
C5L N3L C4L 118.9(12) . . ?
N3L C4L H4LA 109.5 . . ?
N3L C4L H4LB 109.5 . . ?
H4LA C4L H4LB 109.5 . . ?
N3L C4L H4LC 109.5 . . ?
H4LA C4L H4LC 109.5 . . ?
H4LB C4L H4LC 109.5 . . ?
N3L C5L H5LA 109.5 . . ?
N3L C5L H5LB 109.5 . . ?
H5LA C5L H5LB 109.5 . . ?
N3L C5L H5LC 109.5 . . ?
H5LA C5L H5LC 109.5 . . ?
H5LB C5L H5LC 109.5 . . ?
Na3 O5T Na4 87.20(12) . 4_576 ?
Na3 O5T H1A 104.4 . . ?
Na4 O5T H1A 115.8 4_576 . ?
Na3 O5T H1 142.2 . . ?
Na4 O5T H1 86.7 4_576 . ?
H1A O5T H1 111.7 . . ?
Na4 O4T H4TA 95.1 . . ?
Na4 O4T H4TB 106.3 . . ?
H4TA O4T H4TB 117.1 . . ?
Na3 O3T H3TA 97.6 . . ?
Na3 O3T H3TB 99.3 . . ?
H3TA O3T H3TB 113.3 . . ?
C18F C27F C6F 110.0(12) . . ?
C18F C27F H27A 109.7 . . ?
C6F C27F H27A 109.7 . . ?
C18F C27F H27B 109.7 . . ?
C6F C27F H27B 109.7 . . ?
H27A C27F H27B 108.2 . . ?
C19F C18F C27F 155.8(16) . . ?
C19F C18F H18A 97.4 . . ?
C27F C18F H18A 97.4 . . ?
C19F C18F H18B 97.4 . . ?
C27F C18F H18B 97.4 . . ?
H18A C18F H18B 103.6 . . ?
C18F C19F H19A 109.5 . . ?
C18F C19F H19B 109.5 . . ?
H19A C19F H19B 109.5 . . ?
C18F C19F H19C 109.5 . . ?
H19A C19F H19C 109.5 . . ?
H19B C19F H19C 109.5 . . ?
C6F C27V C20V 113.7(12) . . ?
C6F C27V H27C 108.8 . . ?
C20V C27V H27C 108.8 . . ?
C6F C27V H27D 108.8 . . ?
C20V C27V H27D 108.8 . . ?
H27C C27V H27D 107.7 . . ?
C20V C18V H18C 109.5 . . ?
C20V C18V H18D 109.5 . . ?
H18C C18V H18D 109.5 . . ?
C20V C18V H18E 109.5 . . ?
H18C C18V H18E 109.5 . . ?
H18D C18V H18E 109.5 . . ?
C18V C20V C27V 112.0(14) . . ?
C18V C20V H20A 109.2 . . ?
C27V C20V H20A 109.2 . . ?
C18V C20V H20B 109.2 . . ?
C27V C20V H20B 109.2 . . ?
H20A C20V H20B 107.9 . . ?
C13P N1P C1P 110.1(9) . . ?
C13P N1P C5P 106.7(8) . . ?
C1P N1P C5P 112.7(9) . . ?
C13P N1P C9P 111.8(9) . . ?
C1P N1P C9P 106.0(9) . . ?
C5P N1P C9P 109.5(9) . . ?
C2P C1P N1P 115.0(8) . . ?
C2P C1P H1PA 108.5 . . ?
N1P C1P H1PA 108.5 . . ?
C2P C1P H1PB 108.5 . . ?
N1P C1P H1PB 108.5 . . ?
H1PA C1P H1PB 107.5 . . ?
C1P C2P C3P 108.5(8) . . ?
C1P C2P H2PA 110.0 . . ?
C3P C2P H2PA 110.0 . . ?
C1P C2P H2PB 110.0 . . ?
C3P C2P H2PB 110.0 . . ?
H2PA C2P H2PB 108.4 . . ?
C4P C3P C2P 113.2(10) . . ?
C4P C3P H3PA 108.9 . . ?
C2P C3P H3PA 108.9 . . ?
C4P C3P H3PB 108.9 . . ?
C2P C3P H3PB 108.9 . . ?
H3PA C3P H3PB 107.8 . . ?
C3P C4P H4PA 109.5 . . ?
C3P C4P H4PB 109.5 . . ?
H4PA C4P H4PB 109.5 . . ?
C3P C4P H4PC 109.5 . . ?
H4PA C4P H4PC 109.5 . . ?
H4PB C4P H4PC 109.5 . . ?
C6P C5P N1P 116.1(11) . . ?
C6P C5P H5PA 108.3 . . ?
N1P C5P H5PA 108.3 . . ?
C6P C5P H5PB 108.3 . . ?
N1P C5P H5PB 108.3 . . ?
H5PA C5P H5PB 107.4 . . ?
C5P C6P C7P 111.5(12) . . ?
C5P C6P H6PA 109.3 . . ?
C7P C6P H6PA 109.3 . . ?
C5P C6P H6PB 109.3 . . ?
C7P C6P H6PB 109.3 . . ?
H6PA C6P H6PB 108.0 . . ?
C6P C7P C8P 111.0(14) . . ?
C6P C7P H7P1 109.4 . . ?
C8P C7P H7P1 109.4 . . ?
C6P C7P H7P2 109.4 . . ?
C8P C7P H7P2 109.4 . . ?
H7P1 C7P H7P2 108.0 . . ?
C7P C8P H8P1 109.5 . . ?
C7P C8P H8P2 109.5 . . ?
H8P1 C8P H8P2 109.5 . . ?
C7P C8P H8P3 109.5 . . ?
H8P1 C8P H8P3 109.5 . . ?
H8P2 C8P H8P3 109.5 . . ?
N1P C9P C10P 113.3(16) . . ?
N1P C9P H9PA 108.9 . . ?
C10P C9P H9PA 108.9 . . ?
N1P C9P H9PB 108.9 . . ?
C10P C9P H9PB 108.9 . . ?
H9PA C9P H9PB 107.7 . . ?
C11P C10P C9P 105(2) . . ?
C11P C10P H10G 110.6 . . ?
C9P C10P H10G 110.6 . . ?
C11P C10P H10H 110.6 . . ?
C9P C10P H10H 110.6 . . ?
H10G C10P H10H 108.8 . . ?
C10P C11P C12P 110(3) . . ?
C10P C11P H11J 109.6 . . ?
C12P C11P H11J 109.6 . . ?
C10P C11P H11K 109.6 . . ?
C12P C11P H11K 109.6 . . ?
H11J C11P H11K 108.1 . . ?
C11P C12P H12J 109.5 . . ?
C11P C12P H12K 109.5 . . ?
H12J C12P H12K 109.5 . . ?
C11P C12P H12Z 109.5 . . ?
H12J C12P H12Z 109.5 . . ?
H12K C12P H12Z 109.5 . . ?
C14P C13P N1P 115.6(11) . . ?
C14P C13P H13M 108.4 . . ?
N1P C13P H13M 108.4 . . ?
C14P C13P H13N 108.4 . . ?
N1P C13P H13N 108.4 . . ?
H13M C13P H13N 107.4 . . ?
C13P C14P C15P 110.0(12) . . ?
C13P C14P H14G 109.7 . . ?
C15P C14P H14G 109.7 . . ?
C13P C14P H14H 109.7 . . ?
C15P C14P H14H 109.7 . . ?
H14G C14P H14H 108.2 . . ?
C16P C15P C14P 114.6(14) . . ?
C16P C15P H15G 108.6 . . ?
C14P C15P H15G 108.6 . . ?
C16P C15P H15H 108.6 . . ?
C14P C15P H15H 108.6 . . ?
H15G C15P H15H 107.6 . . ?
C15P C16P H16G 109.5 . . ?
C15P C16P H16H 109.5 . . ?
H16G C16P H16H 109.5 . . ?
C15P C16P H16I 109.5 . . ?
H16G C16P H16I 109.5 . . ?
H16H C16P H16I 109.5 . . ?
C5G N1G C1G 112.1(15) . . ?
C5G N1G C9G 110.2(16) . . ?
C1G N1G C9G 104.3(12) . . ?
C5G N1G C13G 112.5(13) . . ?
C1G N1G C13G 106.4(14) . . ?
C9G N1G C13G 111.1(15) . . ?
N1G C1G C2G 114.5(15) . . ?
N1G C1G H1GA 108.6 . . ?
C2G C1G H1GA 108.6 . . ?
N1G C1G H1GB 108.6 . . ?
C2G C1G H1GB 108.6 . . ?
H1GA C1G H1GB 107.6 . . ?
C1G C2G C3G 108.9(16) . . ?
C1G C2G H2GA 109.9 . . ?
C3G C2G H2GA 109.9 . . ?
C1G C2G H2GB 109.9 . . ?
C3G C2G H2GB 109.9 . . ?
H2GA C2G H2GB 108.3 . . ?
C4G C3G C2G 108.1(17) . . ?
C4G C3G H3GA 110.1 . . ?
C2G C3G H3GA 110.1 . . ?
C4G C3G H3GB 110.1 . . ?
C2G C3G H3GB 110.1 . . ?
H3GA C3G H3GB 108.4 . . ?
C3G C4G H4GA 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
C3G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
C6G C5G N1G 119(2) . . ?
C6G C5G H5GA 107.6 . . ?
N1G C5G H5GA 107.6 . . ?
C6G C5G H5GB 107.6 . . ?
N1G C5G H5GB 107.6 . . ?
H5GA C5G H5GB 107.0 . . ?
C5G C6G C7G 123(3) . . ?
C5G C6G H6GA 106.6 . . ?
C7G C6G H6GA 106.6 . . ?
C5G C6G H6GB 106.6 . . ?
C7G C6G H6GB 106.6 . . ?
H6GA C6G H6GB 106.6 . . ?
C8G C7G C6G 116(4) . . ?
C8G C7G H7GA 108.2 . . ?
C6G C7G H7GA 108.2 . . ?
C8G C7G H7GB 108.2 . . ?
C6G C7G H7GB 108.2 . . ?
H7GA C7G H7GB 107.4 . . ?
C7G C8G H8GA 109.5 . . ?
C7G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
C7G C8G H8GC 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C10G C9G N1G 116.3(17) . . ?
C10G C9G H9GA 108.2 . . ?
N1G C9G H9GA 108.2 . . ?
C10G C9G H9GB 108.2 . . ?
N1G C9G H9GB 108.2 . . ?
H9GA C9G H9GB 107.4 . . ?
C11G C10G C9G 114.3(19) . . ?
C11G C10G H10I 108.7 . . ?
C9G C10G H10I 108.7 . . ?
C11G C10G H10J 108.7 . . ?
C9G C10G H10J 108.7 . . ?
H10I C10G H10J 107.6 . . ?
C10G C11G C12G 127(3) . . ?
C10G C11G H11L 105.6 . . ?
C12G C11G H11L 105.6 . . ?
C10G C11G H11M 105.6 . . ?
C12G C11G H11M 105.6 . . ?
H11L C11G H11M 106.1 . . ?
C11G C12G H12L 109.5 . . ?
C11G C12G H12M 109.5 . . ?
H12L C12G H12M 109.5 . . ?
C11G C12G H12N 109.5 . . ?
H12L C12G H12N 109.5 . . ?
H12M C12G H12N 109.5 . . ?
C14G C13G N1G 148.5(17) . . ?
C14G C13G H13O 99.6 . . ?
N1G C13G H13O 99.6 . . ?
C14G C13G H13P 99.6 . . ?
N1G C13G H13P 99.6 . . ?
H13O C13G H13P 104.1 . . ?
C13G C14G C15G 140.2(18) . . ?
C13G C14G H14I 102.0 . . ?
C15G C14G H14I 102.0 . . ?
C13G C14G H14J 102.0 . . ?
C15G C14G H14J 102.0 . . ?
H14I C14G H14J 104.8 . . ?
C16G C15G C14G 152.7(15) . . ?
C16G C15G H15I 98.4 . . ?
C14G C15G H15I 98.4 . . ?
C16G C15G H15J 98.4 . . ?
C14G C15G H15J 98.4 . . ?
H15I C15G H15J 103.8 . . ?
C15G C16G H16J 109.5 . . ?
C15G C16G H16K 109.5 . . ?
H16J C16G H16K 109.5 . . ?
C15G C16G H16L 109.5 . . ?
H16J C16G H16L 109.5 . . ?
H16K C16G H16L 109.5 . . ?

_refine_diff_density_max         1.503
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.078






####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeH3r
_database_code_depnum_ccdc_archive 'CCDC 2048187'
loop_
_audit_author_name
_audit_author_address
'Hatem Titi'
;McGill University
Canada
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
"(H2TMEDA)3Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.DMF"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H86 Fe2 N12 O26'
_chemical_formula_weight         1791.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.0817(5)
_cell_length_b                   23.3506(5)
_cell_length_c                   10.0089(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5394.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7312
_cell_measurement_theta_min      2.692
_cell_measurement_theta_max      72.397

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    2.728
_shelx_estimated_absorpt_T_min   0.387
_shelx_estimated_absorpt_T_max   0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81953
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.692
_diffrn_reflns_theta_max         72.397
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10327
_reflns_number_gt                7319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury 4.0 (Wood 2020)'
_computing_publication_material  'enCIFer 2020.2.0'
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+0.2294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.218(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10327
_refine_ls_number_parameters     566
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Fe01 Fe 0.73565(3) 0.37066(3) 0.57304(10) 0.0572(2) Uani 1 1 d . . . . .
C2D C 0.6357(8) 0.2393(6) 0.2655(18) 0.211(7) Uani 1 1 d . U . . .
H2DA H 0.644939 0.271808 0.323534 0.316 Uiso 1 1 calc R U . . .
H2DB H 0.669979 0.214783 0.256216 0.316 Uiso 1 1 calc R U . . .
H2DC H 0.603966 0.217106 0.304805 0.316 Uiso 1 1 calc R U . . .
C3D C 0.6662(7) 0.2695(6) 0.0422(16) 0.193(6) Uani 1 1 d . U . . .
H3DA H 0.656842 0.248894 -0.040307 0.290 Uiso 1 1 calc R U . . .
H3DB H 0.703519 0.256030 0.076745 0.290 Uiso 1 1 calc R U . . .
H3DC H 0.668514 0.310638 0.023658 0.290 Uiso 1 1 calc R U . . .
O25 O 0.27429(15) 0.54821(15) 0.6065(4) 0.0648(10) Uani 1 1 d . . . . .
O13A O 0.67175(17) 0.34847(14) 0.6830(4) 0.0637(9) Uani 1 1 d . . . . .
O32 O 0.68614(16) 0.37602(16) 0.4147(4) 0.0648(9) Uani 1 1 d . . . . .
O31 O 0.80476(19) 0.37986(19) 0.4361(5) 0.0752(11) Uani 1 1 d . . . . .
O14A O 0.75301(15) 0.28602(16) 0.5568(5) 0.0717(10) Uani 1 1 d . . . . .
O28 O 0.1299(2) 0.59777(19) 0.8369(6) 0.0920(14) Uani 1 1 d . . . . .
O9 O 0.5308(2) 0.4228(3) 0.1138(5) 0.1085(18) Uani 1 1 d . . . . .
O8A O 0.47516(18) 0.34573(17) 0.8311(5) 0.0796(11) Uani 1 1 d . . . . .
O27 O 0.2022(2) 0.62710(16) 0.7123(5) 0.0718(11) Uani 1 1 d . . . . .
N7 N 0.5939(2) 0.4010(2) 0.2799(5) 0.0737(13) Uani 1 1 d . . . . .
H7 H 0.595325 0.390659 0.364407 0.088 Uiso 1 1 calc R U . . .
O17 O 0.3332(2) 0.35147(18) 0.6425(6) 0.1008(17) Uani 1 1 d . . . . .
N7A N 0.5664(2) 0.35867(17) 0.7573(5) 0.0684(12) Uani 1 1 d . . . . .
H7A H 0.593833 0.384788 0.752235 0.082 Uiso 1 1 calc R U . . .
N18 N 0.3145(2) 0.44525(18) 0.6107(5) 0.0710(13) Uani 1 1 d . . . . .
H18 H 0.327727 0.475755 0.569130 0.085 Uiso 1 1 calc R U . . .
O16A O 0.7433(2) 0.19352(17) 0.5590(9) 0.1126(19) Uani 1 1 d . . . . .
C1A C 0.6414(2) 0.3001(2) 0.6748(6) 0.0576(12) Uani 1 1 d . . . . .
C24 C 0.2445(2) 0.5118(2) 0.6844(6) 0.0593(12) Uani 1 1 d . . . . .
N2B N 0.3720(3) 0.2114(3) 0.3797(7) 0.1040(19) Uani 1 1 d . . . . .
H2B H 0.366157 0.173249 0.336139 0.125 Uiso 1 1 calc R U . . .
O30 O 0.8524(2) 0.3901(3) 0.2480(6) 0.1002(15) Uani 1 1 d . . . . .
C8 C 0.5396(3) 0.4103(3) 0.2274(6) 0.0717(14) Uani 1 1 d . . . . .
C6A C 0.5825(2) 0.3029(2) 0.7168(6) 0.0635(13) Uani 1 1 d . . . . .
C9A C 0.5151(2) 0.3771(2) 0.8025(6) 0.0604(12) Uani 1 1 d . . . . .
C10A C 0.5093(2) 0.4405(2) 0.8095(5) 0.0578(11) Uani 1 1 d . . . . .
N1D N 0.6197(4) 0.2586(4) 0.1445(10) 0.129(3) Uani 1 1 d . U . . .
C12A C 0.5472(2) 0.5369(2) 0.8106(6) 0.0666(14) Uani 1 1 d . . . . .
H12A H 0.579505 0.562100 0.811962 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2654(3) 0.4552(2) 0.6886(7) 0.0713(15) Uani 1 1 d . . . . .
N5B N 0.3594(2) 0.2876(3) 0.0439(7) 0.0925(17) Uani 1 1 d . . . . .
H5B H 0.316248 0.288969 0.053333 0.111 Uiso 1 1 calc R U . . .
C23 C 0.1958(2) 0.5268(2) 0.7600(6) 0.0644(13) Uani 1 1 d . . . . .
C12 C 0.4422(3) 0.3669(2) 0.5175(6) 0.0671(14) Uani 1 1 d . . . . .
H12 H 0.441653 0.340523 0.589733 0.080 Uiso 1 1 calc R U . . .
C11A C 0.5559(2) 0.4787(2) 0.8098(6) 0.0692(14) Uani 1 1 d . . . . .
H11A H 0.594380 0.464127 0.809466 0.083 Uiso 1 1 calc R U . . .
C2A C 0.6628(3) 0.2478(2) 0.6268(6) 0.0673(14) Uani 1 1 d . . . . .
C1 C 0.6953(3) 0.3936(2) 0.2931(6) 0.0638(12) Uani 1 1 d . . . . .
C5A C 0.5479(3) 0.2549(2) 0.7162(8) 0.087(2) Uani 1 1 d . . . . .
H5A H 0.508940 0.257359 0.746456 0.104 Uiso 1 1 calc R U . . .
C11 C 0.4903(3) 0.3695(2) 0.4337(6) 0.0670(13) Uani 1 1 d . . . . .
H11 H 0.522853 0.345857 0.451308 0.080 Uiso 1 1 calc R U . . .
C3A C 0.6257(3) 0.2002(2) 0.6270(8) 0.086(2) Uani 1 1 d . . . . .
H3A H 0.639943 0.164600 0.594839 0.103 Uiso 1 1 calc R U . . .
C6 C 0.6473(3) 0.4063(3) 0.2141(6) 0.0757(16) Uani 1 1 d . . . . .
C29 C 0.8031(3) 0.3891(3) 0.3149(7) 0.0721(14) Uani 1 1 d . . . . .
C2 C 0.7520(3) 0.3986(3) 0.2364(7) 0.0748(15) Uani 1 1 d . . . . .
C13 C 0.3950(3) 0.4026(2) 0.4963(6) 0.0675(13) Uani 1 1 d . . . . .
C4A C 0.5697(3) 0.2033(3) 0.6718(9) 0.091(2) Uani 1 1 d . . . . .
H4A H 0.545956 0.170003 0.672337 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4440(3) 0.4409(3) 0.3049(7) 0.0770(16) Uani 1 1 d . . . . .
H15 H 0.443848 0.466078 0.230387 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4911(2) 0.4062(2) 0.3250(6) 0.0646(13) Uani 1 1 d . . . . .
C15A C 0.7224(2) 0.2421(2) 0.5772(8) 0.0744(15) Uani 1 1 d . . . . .
C26 C 0.1748(3) 0.5869(2) 0.7678(6) 0.0652(13) Uani 1 1 d . . . . .
C14 C 0.3971(3) 0.4403(3) 0.3891(7) 0.0754(16) Uani 1 1 d . . . . .
H14 H 0.365788 0.465959 0.373905 0.091 Uiso 1 1 calc R U . . .
C20 C 0.2373(4) 0.4147(3) 0.7652(9) 0.098(2) Uani 1 1 d . . . . .
H20 H 0.251117 0.376343 0.767140 0.118 Uiso 1 1 calc R U . . .
C16 C 0.3451(2) 0.3973(2) 0.5881(7) 0.0720(15) Uani 1 1 d . . . . .
C3B C 0.3570(4) 0.2565(4) 0.2814(10) 0.118(3) Uani 1 1 d . . . . .
H3BA H 0.371823 0.293881 0.313247 0.142 Uiso 1 1 calc R U . . .
H3BB H 0.314316 0.259402 0.273686 0.142 Uiso 1 1 calc R U . . .
O5D O 0.5243(4) 0.2624(4) 0.1911(11) 0.177(3) Uani 1 1 d D . . . .
C3 C 0.7568(4) 0.4172(4) 0.1031(8) 0.112(3) Uani 1 1 d . . . . .
H3 H 0.794087 0.421728 0.064170 0.134 Uiso 1 1 calc R U . . .
C7B C 0.3725(4) 0.2659(4) -0.0905(10) 0.116(3) Uani 1 1 d . . . . .
H7BA H 0.344359 0.236307 -0.114754 0.173 Uiso 1 1 calc R U . . .
H7BB H 0.411621 0.249571 -0.091357 0.173 Uiso 1 1 calc R U . . .
H7BC H 0.370378 0.297458 -0.154898 0.173 Uiso 1 1 calc R U . . .
C22 C 0.1694(3) 0.4844(3) 0.8359(8) 0.089(2) Uani 1 1 d . . . . .
H22 H 0.136345 0.494041 0.887596 0.107 Uiso 1 1 calc R U . . .
C21 C 0.1891(4) 0.4297(3) 0.8390(10) 0.108(3) Uani 1 1 d . . . . .
H21 H 0.169795 0.401818 0.891812 0.129 Uiso 1 1 calc R U . . .
C6B C 0.3818(4) 0.3474(4) 0.0621(12) 0.137(4) Uani 1 1 d . . . . .
H6BA H 0.372140 0.360912 0.152017 0.206 Uiso 1 1 calc R U . . .
H6BB H 0.363938 0.372638 -0.004377 0.206 Uiso 1 1 calc R U . . .
H6BC H 0.423940 0.347576 0.050393 0.206 Uiso 1 1 calc R U . . .
C4D C 0.5660(5) 0.2704(6) 0.1076(14) 0.173(5) Uani 1 1 d D . . . .
H4D H 0.558305 0.284576 0.020394 0.207 Uiso 1 1 calc R U . . .
C1B C 0.4324(5) 0.2145(4) 0.4276(14) 0.157(5) Uani 1 1 d . . . . .
H1BA H 0.439064 0.184360 0.493912 0.235 Uiso 1 1 calc R U . . .
H1BB H 0.439229 0.252030 0.468581 0.235 Uiso 1 1 calc R U . . .
H1BC H 0.458896 0.209269 0.352149 0.235 Uiso 1 1 calc R U . . .
C4B C 0.3826(4) 0.2434(4) 0.1461(9) 0.104(2) Uani 1 1 d . . . . .
H4BA H 0.371517 0.204176 0.118172 0.124 Uiso 1 1 calc R U . . .
H4BB H 0.425353 0.245435 0.150453 0.124 Uiso 1 1 calc R U . . .
C5 C 0.6540(4) 0.4240(4) 0.0844(10) 0.121(3) Uani 1 1 d . U . . .
H5 H 0.620669 0.433012 0.032837 0.145 Uiso 1 1 calc R U . . .
C4 C 0.7076(5) 0.4289(6) 0.0279(9) 0.149(4) Uani 1 1 d . . . . .
H4 H 0.711265 0.440370 -0.062828 0.178 Uiso 1 1 calc R U . . .
C8B C 0.3302(6) 0.2166(5) 0.4902(12) 0.161(5) Uani 1 1 d . . . . .
H8B1 H 0.333318 0.254773 0.530014 0.241 Uiso 1 1 calc R U . . .
H8B2 H 0.338744 0.187516 0.558093 0.241 Uiso 1 1 calc R U . . .
H8B3 H 0.290876 0.210831 0.456013 0.241 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe01 O13A 1.912(4) . ?
Fe01 O25 1.937(4) 2_665 ?
Fe01 O32 1.958(4) . ?
Fe01 O27 2.002(5) 2_665 ?
Fe01 O14A 2.023(4) . ?
Fe01 O31 2.114(5) . ?
C2D N1D 1.345(17) . ?
C3D N1D 1.505(16) . ?
O25 C24 1.342(7) . ?
O13A C1A 1.332(6) . ?
O32 C1 1.302(7) . ?
O31 C29 1.233(8) . ?
O14A C15A 1.263(7) . ?
O28 C26 1.271(7) . ?
O9 C8 1.192(7) . ?
O8A C9A 1.212(7) . ?
O27 C26 1.261(7) . ?
N7 C8 1.376(8) . ?
N7 C6 1.402(8) . ?
O17 C16 1.232(7) . ?
N7A C9A 1.338(7) . ?
N7A C6A 1.413(6) . ?
N18 C16 1.342(6) . ?
N18 C19 1.395(7) . ?
O16A C15A 1.246(6) . ?
C1A C2A 1.402(7) . ?
C1A C6A 1.425(7) . ?
C24 C23 1.399(8) . ?
C24 C19 1.409(7) . ?
N2B C8B 1.472(13) . ?
N2B C1B 1.476(13) . ?
N2B C3B 1.482(11) . ?
O30 C29 1.320(7) . ?
C8 C10 1.489(9) . ?
C6A C5A 1.377(8) . ?
C9A C10A 1.488(7) . ?
C10A C11A 1.399(8) . ?
C10A C12A 1.405(7) 2_665 ?
N1D C4D 1.321(15) . ?
C12A C11A 1.376(8) . ?
C19 C20 1.379(9) . ?
N5B C7B 1.469(11) . ?
N5B C6B 1.499(9) . ?
N5B C4B 1.549(11) . ?
C23 C22 1.389(8) . ?
C23 C26 1.487(8) . ?
C12 C13 1.387(8) . ?
C12 C11 1.393(9) . ?
C2A C3A 1.402(8) . ?
C2A C15A 1.468(8) . ?
C1 C6 1.393(8) . ?
C1 C2 1.432(8) . ?
C5A C4A 1.381(9) . ?
C11 C10 1.384(8) . ?
C3A C4A 1.372(10) . ?
C6 C5 1.371(11) . ?
C29 C2 1.434(10) . ?
C2 C3 1.407(10) . ?
C13 C14 1.389(8) . ?
C13 C16 1.480(9) . ?
C15 C10 1.371(8) . ?
C15 C14 1.372(9) . ?
C20 C21 1.381(10) . ?
C3B C4B 1.509(13) . ?
O5D C4D 1.289(11) . ?
C3 C4 1.391(13) . ?
C22 C21 1.355(9) . ?
C5 C4 1.365(12) . ?

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
O13A Fe01 O25 94.26(16) . 2_665 ?
O13A Fe01 O32 91.88(17) . . ?
O25 Fe01 O32 90.47(16) 2_665 . ?
O13A Fe01 O27 99.18(19) . 2_665 ?
O25 Fe01 O27 86.51(15) 2_665 2_665 ?
O32 Fe01 O27 168.71(18) . 2_665 ?
O13A Fe01 O14A 86.23(15) . . ?
O25 Fe01 O14A 173.01(18) 2_665 . ?
O32 Fe01 O14A 96.49(18) . . ?
O27 Fe01 O14A 86.53(18) 2_665 . ?
O13A Fe01 O31 169.37(17) . . ?
O25 Fe01 O31 95.85(17) 2_665 . ?
O32 Fe01 O31 84.79(18) . . ?
O27 Fe01 O31 84.71(16) 2_665 . ?
O14A Fe01 O31 84.13(17) . . ?
C24 O25 Fe01 131.2(3) . 2_665 ?
C1A O13A Fe01 126.9(3) . . ?
C1 O32 Fe01 133.0(4) . . ?
C29 O31 Fe01 129.3(4) . . ?
C15A O14A Fe01 132.0(3) . . ?
C26 O27 Fe01 133.3(4) . 2_665 ?
C8 N7 C6 127.4(5) . . ?
C9A N7A C6A 128.7(5) . . ?
C16 N18 C19 131.3(5) . . ?
O13A C1A C2A 125.1(5) . . ?
O13A C1A C6A 116.3(4) . . ?
C2A C1A C6A 118.5(5) . . ?
O25 C24 C23 124.6(5) . . ?
O25 C24 C19 115.9(5) . . ?
C23 C24 C19 119.5(5) . . ?
C8B N2B C1B 111.7(9) . . ?
C8B N2B C3B 106.7(8) . . ?
C1B N2B C3B 113.6(7) . . ?
O9 C8 N7 124.0(6) . . ?
O9 C8 C10 120.9(6) . . ?
N7 C8 C10 115.1(5) . . ?
C5A C6A N7A 126.8(5) . . ?
C5A C6A C1A 121.0(5) . . ?
N7A C6A C1A 112.2(4) . . ?
O8A C9A N7A 124.1(5) . . ?
O8A C9A C10A 121.3(5) . . ?
N7A C9A C10A 114.6(5) . . ?
C11A C10A C12A 118.3(5) . 2_665 ?
C11A C10A C9A 124.4(5) . . ?
C12A C10A C9A 117.3(5) 2_665 . ?
C4D N1D C2D 125.5(14) . . ?
C4D N1D C3D 116.3(12) . . ?
C2D N1D C3D 118.2(13) . . ?
C11A C12A C10A 120.5(5) . 2_665 ?
C20 C19 N18 125.3(5) . . ?
C20 C19 C24 120.0(6) . . ?
N18 C19 C24 114.6(5) . . ?
C7B N5B C6B 111.1(6) . . ?
C7B N5B C4B 107.6(7) . . ?
C6B N5B C4B 114.9(7) . . ?
C22 C23 C24 118.0(5) . . ?
C22 C23 C26 120.0(5) . . ?
C24 C23 C26 121.8(5) . . ?
C13 C12 C11 120.4(5) . . ?
C12A C11A C10A 121.2(5) . . ?
C3A C2A C1A 118.4(5) . . ?
C3A C2A C15A 120.0(5) . . ?
C1A C2A C15A 121.6(5) . . ?
O32 C1 C6 117.9(5) . . ?
O32 C1 C2 123.0(6) . . ?
C6 C1 C2 119.0(6) . . ?
C6A C5A C4A 120.1(6) . . ?
C10 C11 C12 120.8(5) . . ?
C4A C3A C2A 122.4(6) . . ?
C5 C6 C1 120.8(6) . . ?
C5 C6 N7 124.8(6) . . ?
C1 C6 N7 114.4(5) . . ?
O31 C29 O30 118.4(6) . . ?
O31 C29 C2 126.2(6) . . ?
O30 C29 C2 115.3(6) . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 C29 120.1(6) . . ?
C1 C2 C29 121.5(6) . . ?
C12 C13 C14 118.2(6) . . ?
C12 C13 C16 117.8(5) . . ?
C14 C13 C16 124.0(5) . . ?
C3A C4A C5A 119.6(6) . . ?
C10 C15 C14 122.0(6) . . ?
C15 C10 C11 118.0(6) . . ?
C15 C10 C8 117.5(5) . . ?
C11 C10 C8 124.5(5) . . ?
O16A C15A O14A 119.9(5) . . ?
O16A C15A C2A 119.7(5) . . ?
O14A C15A C2A 120.4(4) . . ?
O27 C26 O28 120.0(5) . . ?
O27 C26 C23 121.0(5) . . ?
O28 C26 C23 118.9(5) . . ?
C15 C14 C13 120.5(6) . . ?
C19 C20 C21 120.1(6) . . ?
O17 C16 N18 122.2(6) . . ?
O17 C16 C13 121.3(5) . . ?
N18 C16 C13 116.4(5) . . ?
N2B C3B C4B 111.0(8) . . ?
C4 C3 C2 120.7(7) . . ?
C21 C22 C23 122.5(6) . . ?
C22 C21 C20 119.8(7) . . ?
N1D C4D O5D 119.3(13) . . ?
C3B C4B N5B 108.7(7) . . ?
C4 C5 C6 121.3(8) . . ?
C5 C4 C3 120.0(8) . . ?

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
N7A H7A O13A 0.88 2.11 2.553(6) 110.7 . yes
N18 H18 O25 0.88 2.13 2.577(5) 111.1 . yes
N2B H2B O28 1.00 1.76 2.687(7) 151.7 4_544 yes
N2B H2B O27 1.00 2.28 3.099(8) 138.7 4_544 yes
N5B H5B O14A 1.00 2.28 3.000(6) 127.9 3_454 yes
N5B H5B O16A 1.00 1.73 2.719(7) 167.7 3_454 yes
C5A H5A O8A 0.95 2.36 2.938(8) 118.6 . yes
C20 H20 O17 0.95 2.34 2.930(9) 119.6 . yes
C7B H7BC O17 0.98 2.54 3.458(12) 156.4 1_554 yes
C6B H6BC O8A 0.98 2.49 3.161(11) 125.1 1_554 yes
C1B H1BC O5D 0.98 2.53 3.370(18) 143.3 . yes
C4B H4BB O5D 0.99 2.35 3.332(12) 169.8 . yes
C5 H5 O9 0.95 2.24 2.859(10) 122.0 . yes

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.037







