# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_20220304_cl_fe_0m
_database_code_depnum_ccdc_archive 'CCDC 2207237'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Fe H12 O6, 9(H2 O), 3(N5)'
_chemical_formula_sum            'Fe H30 N15 O15'
_chemical_formula_weight         536.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.8316(4)
_cell_length_b                   14.7115(4)
_cell_length_c                   20.1791(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.4000(10)
_cell_angle_gamma                90
_cell_volume                     4987.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.455
_cell_measurement_theta_min      2.680
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.9328.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56395
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6673
_reflns_number_total             11374
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11374
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+0.9100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Fe2-H11A \\sim Fe2-H11B
 with sigma of 0.02
 Fe2-H10A \\sim Fe2-H10B
 with sigma of 0.02
 Fe2-H9A \\sim Fe2-H9B
 with sigma of 0.02
 Fe1-H1A \\sim Fe1-H1B
 with sigma of 0.02
 Fe1-H5A \\sim Fe1-H5B
 with sigma of 0.02
 Fe1-H2A \\sim Fe1-H2B
 with sigma of 0.02
 Fe2-H8A \\sim Fe2-H8B
 with sigma of 0.02
 Fe2-H12A \\sim Fe2-H12B
 with sigma of 0.02
 Fe1-H4A \\sim Fe1-H4B
 with sigma of 0.02
 Fe1-H6A \\sim Fe1-H6B
 with sigma of 0.02
3.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B), O8(H8A,H8B),
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B),
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B),
  O19(H19A,H19B), O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B), O23(H23A,
 H23B), O24(H24A,H24B), O25(H25A,H25B), O26(H26A,H26B), O27(H27A,H27B),
 O28(H28A,H28B), O29(H29A,H29B), O30(H30A,H30B)
3.b Rotating group:
 O3(H3A,H3B), O7(H7A,H7B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.25562(2) 0.57203(3) 0.25106(2) 0.01518(13) Uani 1 1 d D . . . .
O1 O 0.14458(9) 0.56079(12) 0.27723(10) 0.0234(4) Uani 1 1 d G . . . .
H1A H 0.112943 0.607619 0.277532 0.035 Uiso 1 1 d DG U . . .
H1B H 0.112990 0.514900 0.268527 0.035 Uiso 1 1 d DG U . . .
O2 O 0.21794(10) 0.57325(14) 0.15613(9) 0.0238(5) Uani 1 1 d G . . . .
H2A H 0.168643 0.573713 0.140585 0.036 Uiso 1 1 d DG U . . .
H2B H 0.245633 0.577672 0.121303 0.036 Uiso 1 1 d DG U . . .
O3 O 0.36791(9) 0.58625(12) 0.22335(9) 0.0216(4) Uani 1 1 d . . . . .
H3A H 0.397616 0.543650 0.241688 0.032 Uiso 1 1 d R U . . .
H3B H 0.387989 0.636580 0.239834 0.032 Uiso 1 1 d R U . . .
O4 O 0.26878(11) 0.43786(11) 0.24599(7) 0.0236(3) Uani 1 1 d G . . . .
H4A H 0.269994 0.402480 0.280645 0.035 Uiso 1 1 d DG U . . .
H4B H 0.250059 0.403733 0.213544 0.035 Uiso 1 1 d DG U . . .
O5 O 0.29198(11) 0.57069(15) 0.34531(10) 0.0266(5) Uani 1 1 d G . . . .
H5A H 0.340350 0.568655 0.362853 0.040 Uiso 1 1 d DG U . . .
H5B H 0.262152 0.572620 0.379037 0.040 Uiso 1 1 d DG U . . .
O6 O 0.24313(8) 0.70617(16) 0.25386(7) 0.0215(5) Uani 1 1 d G . . . .
H6A H 0.231520 0.742688 0.220804 0.032 Uiso 1 1 d DG U . . .
H6B H 0.257529 0.742051 0.286754 0.032 Uiso 1 1 d DG U . . .
Fe2 Fe 0.74423(2) 0.67825(3) 0.25068(2) 0.01531(13) Uani 1 1 d D . . . .
O7 O 0.63161(9) 0.66421(12) 0.27847(9) 0.0219(4) Uani 1 1 d . . . . .
H7A H 0.601140 0.704426 0.257926 0.033 Uiso 1 1 d R U . . .
H7B H 0.612621 0.612076 0.264449 0.033 Uiso 1 1 d R U . . .
O8 O 0.75675(8) 0.54433(16) 0.24770(6) 0.0215(5) Uani 1 1 d G . . . .
H8A H 0.768685 0.508364 0.280967 0.032 Uiso 1 1 d DG U . . .
H8B H 0.743041 0.507836 0.214996 0.032 Uiso 1 1 d DG U . . .
O9 O 0.70785(11) 0.67949(15) 0.15646(9) 0.0258(5) Uani 1 1 d G . . . .
H9A H 0.659332 0.679987 0.138997 0.039 Uiso 1 1 d DG U . . .
H9B H 0.737453 0.677696 0.122520 0.039 Uiso 1 1 d DG U . . .
O10 O 0.73095(11) 0.81272(11) 0.25497(7) 0.0231(3) Uani 1 1 d G . . . .
H10A H 0.727781 0.848107 0.220410 0.035 Uiso 1 1 d DG U . . .
H10B H 0.750994 0.846805 0.286930 0.035 Uiso 1 1 d DG U . . .
O11 O 0.85569(9) 0.68940(12) 0.22485(10) 0.0237(4) Uani 1 1 d G . . . .
H11A H 0.887911 0.643203 0.222978 0.036 Uiso 1 1 d DG U . . .
H11B H 0.886712 0.735544 0.233549 0.036 Uiso 1 1 d DG U . . .
O12 O 0.78178(10) 0.67771(15) 0.34573(9) 0.0240(5) Uani 1 1 d G . . . .
H12A H 0.830610 0.679517 0.362354 0.036 Uiso 1 1 d DG U . . .
H12B H 0.753208 0.671321 0.380001 0.036 Uiso 1 1 d DG U . . .
O13 O -0.06768(12) 0.67849(14) 0.38555(11) 0.0316(5) Uani 1 1 d G . . . .
H13A H -0.049536 0.721268 0.411979 0.047 Uiso 1 1 d G U . . .
H13B H -0.052834 0.628307 0.405404 0.047 Uiso 1 1 d G U . . .
O14 O -0.06480(13) 0.54809(15) 0.19444(15) 0.0731(8) Uani 1 1 d G . . . .
H14A H -0.019279 0.555361 0.176906 0.110 Uiso 1 1 d G U . . .
H14B H -0.057642 0.501477 0.220708 0.110 Uiso 1 1 d G U . . .
O15 O 0.06239(13) 0.70083(15) 0.30442(16) 0.0811(9) Uani 1 1 d G . . . .
H15A H 0.058743 0.753040 0.284261 0.122 Uiso 1 1 d G U . . .
H15B H 0.015136 0.691342 0.318217 0.122 Uiso 1 1 d G U . . .
O16 O 0.06737(11) 0.57199(15) 0.11590(10) 0.0308(5) Uani 1 1 d G . . . .
H16A H 0.052328 0.619793 0.093064 0.046 Uiso 1 1 d G U . . .
H16B H 0.051500 0.526283 0.091285 0.046 Uiso 1 1 d G U . . .
O17 O 0.19711(11) 0.77462(15) 0.45381(11) 0.0292(5) Uani 1 1 d G . . . .
H17A H 0.186884 0.716688 0.454941 0.044 Uiso 1 1 d G U . . .
H17B H 0.150436 0.800349 0.450424 0.044 Uiso 1 1 d G U . . .
O18 O 0.20093(11) 0.58605(15) 0.44756(11) 0.0282(5) Uani 1 1 d G . . . .
H18A H 0.225323 0.562075 0.482520 0.042 Uiso 1 1 d G U . . .
H18B H 0.156041 0.556613 0.442922 0.042 Uiso 1 1 d G U . . .
O19 O 0.29912(11) 0.52622(16) 0.55217(11) 0.0298(5) Uani 1 1 d G . . . .
H19A H 0.311206 0.468743 0.552808 0.045 Uiso 1 1 d G U . . .
H19B H 0.344657 0.554013 0.551141 0.045 Uiso 1 1 d G U . . .
O20 O 0.30508(11) 0.33500(16) 0.55087(10) 0.0285(5) Uani 1 1 d G . . . .
H20A H 0.275051 0.312196 0.518470 0.043 Uiso 1 1 d G U . . .
H20B H 0.348494 0.302783 0.551437 0.043 Uiso 1 1 d G U . . .
O21 O 0.20745(11) 0.57103(14) 0.65445(10) 0.0248(5) Uani 1 1 d G . . . .
H21A H 0.159683 0.572395 0.635509 0.037 Uiso 1 1 d G U . . .
H21B H 0.238201 0.560304 0.622064 0.037 Uiso 1 1 d G U . . .
O22 O 0.20773(11) 0.82002(14) 0.15459(10) 0.0252(5) Uani 1 1 d G . . . .
H22A H 0.236707 0.811166 0.120916 0.038 Uiso 1 1 d G U . . .
H22B H 0.159346 0.824436 0.137173 0.038 Uiso 1 1 d G U . . .
O23 O 0.30471(11) 0.58568(15) 0.05265(10) 0.0268(5) Uani 1 1 d G . . . .
H23A H 0.278467 0.559834 0.019291 0.040 Uiso 1 1 d G U . . .
H23B H 0.348626 0.554826 0.057672 0.040 Uiso 1 1 d G U . . .
O24 O 0.29840(11) 0.77611(16) 0.05082(11) 0.0303(5) Uani 1 1 d G . . . .
H24A H 0.310901 0.718736 0.050120 0.045 Uiso 1 1 d G U . . .
H24B H 0.343868 0.804258 0.054596 0.045 Uiso 1 1 d G U . . .
O25 O 0.20098(11) 0.33618(16) -0.05464(10) 0.0286(5) Uani 1 1 d G . . . .
H25A H 0.230222 0.312145 -0.022136 0.043 Uiso 1 1 d G U . . .
H25B H 0.157352 0.304362 -0.056226 0.043 Uiso 1 1 d G U . . .
O26 O 0.19776(11) 0.52404(15) -0.04563(11) 0.0302(5) Uani 1 1 d G . . . .
H26A H 0.189967 0.465638 -0.047865 0.045 Uiso 1 1 d G U . . .
H26B H 0.150274 0.547272 -0.045559 0.045 Uiso 1 1 d G U . . .
O27 O 0.28363(11) 0.57109(14) -0.14998(10) 0.0246(5) Uani 1 1 d G . . . .
H27A H 0.253939 0.558745 -0.117274 0.037 Uiso 1 1 d G U . . .
H27B H 0.332040 0.569292 -0.132358 0.037 Uiso 1 1 d G U . . .
O28 O 0.43569(15) 0.57366(17) 0.38747(16) 0.0587(8) Uani 1 1 d G . . . .
H28A H 0.454018 0.619894 0.410504 0.088 Uiso 1 1 d G U . . .
H28B H 0.461014 0.527084 0.404879 0.088 Uiso 1 1 d G U . . .
O29 O 0.56404(15) 0.67770(17) 0.11496(14) 0.0521(8) Uani 1 1 d G . . . .
H29A H 0.546555 0.627133 0.097074 0.078 Uiso 1 1 d G U . . .
H29B H 0.541975 0.720064 0.090124 0.078 Uiso 1 1 d G U . . .
O30 O 0.28362(11) 0.82257(14) 0.35047(10) 0.0243(5) Uani 1 1 d G . . . .
H30A H 0.255612 0.809046 0.383994 0.036 Uiso 1 1 d G U . . .
H30B H 0.332270 0.826240 0.367342 0.036 Uiso 1 1 d G U . . .
N1 N -0.00904(14) 0.50072(18) 0.41534(13) 0.0299(6) Uani 1 1 d . . . . .
N2 N 0.06373(14) 0.47461(19) 0.43397(13) 0.0308(6) Uani 1 1 d . . . . .
N3 N 0.06352(15) 0.38608(19) 0.43967(14) 0.0334(7) Uani 1 1 d . . . . .
N4 N -0.00929(15) 0.3568(2) 0.42436(14) 0.0363(7) Uani 1 1 d . . . . .
N5 N -0.05396(14) 0.42783(19) 0.40931(14) 0.0328(7) Uani 1 1 d . . . . .
N6 N 0.49107(15) 0.39333(19) 0.42189(14) 0.0352(7) Uani 1 1 d . . . . .
N7 N 0.56387(15) 0.36347(19) 0.43662(13) 0.0329(7) Uani 1 1 d . . . . .
N8 N 0.56324(14) 0.27451(19) 0.43182(13) 0.0288(6) Uani 1 1 d . . . . .
N9 N 0.49019(14) 0.24862(18) 0.41416(13) 0.0297(6) Uani 1 1 d . . . . .
N10 N 0.44613(14) 0.32193(19) 0.40810(14) 0.0326(7) Uani 1 1 d . . . . .
N11 N 0.56066(10) 0.49569(13) 0.26711(10) 0.0281(4) Uani 1 1 d . . . . .
N12 N 0.60816(10) 0.42539(13) 0.27766(10) 0.0310(4) Uani 1 1 d . . . . .
N13 N 0.56576(10) 0.35108(13) 0.26656(10) 0.0300(4) Uani 1 1 d . . . . .
N14 N 0.49205(15) 0.3751(2) 0.24853(15) 0.0272(4) Uani 1 1 d . . . . .
N15 N 0.48871(10) 0.46378(12) 0.24885(9) 0.0263(4) Uani 1 1 d . . . . .
N16 N 0.51115(14) 0.49772(18) 0.08668(13) 0.0308(7) Uani 1 1 d . . . . .
N17 N 0.55914(14) 0.42749(18) 0.09045(14) 0.0322(7) Uani 1 1 d . . . . .
N18 N 0.51739(15) 0.3552(2) 0.07305(14) 0.0356(7) Uani 1 1 d . . . . .
N19 N 0.44332(15) 0.3808(2) 0.05899(14) 0.0351(7) Uani 1 1 d . . . . .
N20 N 0.43941(15) 0.4685(2) 0.06758(13) 0.0327(7) Uani 1 1 d . . . . .
N21 N 0.48204(15) 0.89645(19) 0.42937(14) 0.0345(6) Uani 1 1 d . . . . .
N22 N 0.55638(15) 0.87064(19) 0.44386(14) 0.0342(7) Uani 1 1 d . . . . .
N23 N 0.56047(14) 0.78226(19) 0.43442(13) 0.0298(6) Uani 1 1 d . . . . .
N24 N 0.48918(14) 0.75313(18) 0.41385(13) 0.0313(7) Uani 1 1 d . . . . .
N25 N 0.44138(14) 0.82363(18) 0.41087(14) 0.0317(7) Uani 1 1 d . . . . .
N26 N 0.43455(10) 0.89915(13) 0.23259(10) 0.0304(4) Uani 1 1 d . . . . .
N27 N 0.50828(14) 0.8750(2) 0.25107(15) 0.0271(4) Uani 1 1 d . . . . .
N28 N 0.51110(10) 0.78634(13) 0.25160(9) 0.0273(4) Uani 1 1 d . . . . .
N29 N 0.43923(10) 0.75504(13) 0.23348(10) 0.0290(4) Uani 1 1 d . . . . .
N30 N 0.39201(10) 0.82472(13) 0.22159(10) 0.0315(5) Uani 1 1 d . . . . .


_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 O1 1.9791(16) . ?
Fe1 O2 1.9817(19) . ?
Fe1 O3 2.0134(15) . ?
Fe1 O4 1.9896(18) . ?
Fe1 O5 1.9632(19) . ?
Fe1 O6 1.986(2) . ?
O1 H1A 0.8709 . ?
O1 H1B 0.8708 . ?
O2 H2A 0.8696 . ?
O2 H2B 0.8685 . ?
O3 H3A 0.8705 . ?
O3 H3B 0.8716 . ?
O4 H4A 0.8709 . ?
O4 H4B 0.8693 . ?
O5 H5A 0.8689 . ?
O5 H5B 0.8699 . ?
O6 H6A 0.8696 . ?
O6 H6B 0.8712 . ?
Fe2 O7 2.0190(15) . ?
Fe2 O8 1.983(2) . ?
Fe2 O9 1.9626(19) . ?
Fe2 O10 1.9932(17) . ?
Fe2 O11 1.9836(16) . ?
Fe2 O12 1.9837(19) . ?
O7 H7A 0.8716 . ?
O7 H7B 0.8716 . ?
O8 H8A 0.8688 . ?
O8 H8B 0.8712 . ?
O9 H9A 0.8701 . ?
O9 H9B 0.8709 . ?
O10 H10A 0.8694 . ?
O10 H10B 0.8691 . ?
O11 H11A 0.8717 . ?
O11 H11B 0.8679 . ?
O12 H12A 0.8695 . ?
O12 H12B 0.8705 . ?
O13 H13A 0.8686 . ?
O13 H13B 0.8694 . ?
O14 H14A 0.8694 . ?
O14 H14B 0.8707 . ?
O15 H15A 0.8696 . ?
O15 H15B 0.8694 . ?
O16 H16A 0.8702 . ?
O16 H16B 0.8687 . ?
O17 H17A 0.8700 . ?
O17 H17B 0.8710 . ?
O18 H18A 0.8697 . ?
O18 H18B 0.8711 . ?
O19 H19A 0.8697 . ?
O19 H19B 0.8701 . ?
O20 H20A 0.8696 . ?
O20 H20B 0.8704 . ?
O21 H21A 0.8698 . ?
O21 H21B 0.8717 . ?
O22 H22A 0.8695 . ?
O22 H22B 0.8700 . ?
O23 H23A 0.8705 . ?
O23 H23B 0.8682 . ?
O24 H24A 0.8701 . ?
O24 H24B 0.8696 . ?
O25 H25A 0.8712 . ?
O25 H25B 0.8699 . ?
O26 H26A 0.8699 . ?
O26 H26B 0.8694 . ?
O27 H27A 0.8703 . ?
O27 H27B 0.8699 . ?
O28 H28A 0.8700 . ?
O28 H28B 0.8700 . ?
O29 H29A 0.8705 . ?
O29 H29B 0.8692 . ?
O30 H30A 0.8702 . ?
O30 H30B 0.8696 . ?
N1 N2 1.317(3) . ?
N1 N5 1.313(3) . ?
N2 N3 1.308(4) . ?
N3 N4 1.318(3) . ?
N4 N5 1.312(3) . ?
N6 N7 1.319(3) . ?
N6 N10 1.315(3) . ?
N7 N8 1.312(4) . ?
N8 N9 1.316(3) . ?
N9 N10 1.310(3) . ?
N11 N12 1.317(2) . ?
N11 N15 1.330(2) . ?
N12 N13 1.318(2) . ?
N13 N14 1.320(3) . ?
N14 N15 1.306(3) . ?
N16 N17 1.311(3) . ?
N16 N20 1.318(3) . ?
N17 N18 1.311(3) . ?
N18 N19 1.317(3) . ?
N19 N20 1.305(4) . ?
N21 N22 1.324(3) . ?
N21 N25 1.314(3) . ?
N22 N23 1.316(4) . ?
N23 N24 1.318(3) . ?
N24 N25 1.312(3) . ?
N26 N27 1.323(3) . ?
N26 N30 1.320(3) . ?
N27 N28 1.305(3) . ?
N28 N29 1.325(2) . ?
N29 N30 1.311(2) . ?

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
O1 Fe1 O2 90.32(8) . . ?
O1 Fe1 O3 178.65(8) . . ?
O1 Fe1 O4 92.32(8) . . ?
O1 Fe1 O6 88.41(7) . . ?
O2 Fe1 O3 89.00(7) . . ?
O2 Fe1 O4 89.40(7) . . ?
O2 Fe1 O6 89.44(7) . . ?
O4 Fe1 O3 88.83(8) . . ?
O5 Fe1 O1 89.18(8) . . ?
O5 Fe1 O2 179.50(6) . . ?
O5 Fe1 O3 91.50(8) . . ?
O5 Fe1 O4 90.60(8) . . ?
O5 Fe1 O6 90.57(8) . . ?
O6 Fe1 O3 90.42(7) . . ?
O6 Fe1 O4 178.63(6) . . ?
Fe1 O1 H1A 121.5 . . ?
Fe1 O1 H1B 125.9 . . ?
H1A O1 H1B 104.4 . . ?
Fe1 O2 H2A 126.3 . . ?
Fe1 O2 H2B 128.8 . . ?
H2A O2 H2B 104.7 . . ?
Fe1 O3 H3A 109.4 . . ?
Fe1 O3 H3B 109.4 . . ?
H3A O3 H3B 104.4 . . ?
Fe1 O4 H4A 123.3 . . ?
Fe1 O4 H4B 125.1 . . ?
H4A O4 H4B 104.5 . . ?
Fe1 O5 H5A 128.7 . . ?
Fe1 O5 H5B 126.6 . . ?
H5A O5 H5B 104.6 . . ?
Fe1 O6 H6A 127.7 . . ?
Fe1 O6 H6B 126.8 . . ?
H6A O6 H6B 104.5 . . ?
O8 Fe2 O7 90.57(7) . . ?
O8 Fe2 O10 179.15(7) . . ?
O8 Fe2 O11 88.30(7) . . ?
O8 Fe2 O12 89.82(7) . . ?
O9 Fe2 O7 91.49(7) . . ?
O9 Fe2 O8 90.43(7) . . ?
O9 Fe2 O10 90.21(8) . . ?
O9 Fe2 O11 89.44(8) . . ?
O9 Fe2 O12 179.50(9) . . ?
O10 Fe2 O7 88.85(7) . . ?
O11 Fe2 O7 178.54(7) . . ?
O11 Fe2 O10 92.27(7) . . ?
O11 Fe2 O12 90.13(8) . . ?
O12 Fe2 O7 88.95(7) . . ?
O12 Fe2 O10 89.55(7) . . ?
Fe2 O7 H7A 109.5 . . ?
Fe2 O7 H7B 109.4 . . ?
H7A O7 H7B 104.4 . . ?
Fe2 O8 H8A 127.0 . . ?
Fe2 O8 H8B 127.7 . . ?
H8A O8 H8B 104.4 . . ?
Fe2 O9 H9A 128.6 . . ?
Fe2 O9 H9B 127.0 . . ?
H9A O9 H9B 104.4 . . ?
Fe2 O10 H10A 124.1 . . ?
Fe2 O10 H10B 124.4 . . ?
H10A O10 H10B 104.6 . . ?
Fe2 O11 H11A 123.2 . . ?
Fe2 O11 H11B 125.3 . . ?
H11A O11 H11B 104.5 . . ?
Fe2 O12 H12A 127.8 . . ?
Fe2 O12 H12B 127.5 . . ?
H12A O12 H12B 104.5 . . ?
H13A O13 H13B 104.6 . . ?
H14A O14 H14B 104.5 . . ?
H15A O15 H15B 104.5 . . ?
H16A O16 H16B 104.6 . . ?
H17A O17 H17B 104.4 . . ?
H18A O18 H18B 104.5 . . ?
H19A O19 H19B 104.6 . . ?
H20A O20 H20B 104.5 . . ?
H21A O21 H21B 104.4 . . ?
H22A O22 H22B 104.5 . . ?
H23A O23 H23B 104.6 . . ?
H24A O24 H24B 104.5 . . ?
H25A O25 H25B 104.3 . . ?
H26A O26 H26B 104.6 . . ?
H27A O27 H27B 104.5 . . ?
H28A O28 H28B 104.5 . . ?
H29A O29 H29B 104.5 . . ?
H30A O30 H30B 104.5 . . ?
N5 N1 N2 108.0(3) . . ?
N3 N2 N1 108.0(2) . . ?
N2 N3 N4 108.2(3) . . ?
N5 N4 N3 107.8(3) . . ?
N4 N5 N1 108.1(2) . . ?
N10 N6 N7 107.3(3) . . ?
N8 N7 N6 108.2(2) . . ?
N7 N8 N9 108.2(2) . . ?
N10 N9 N8 107.5(3) . . ?
N9 N10 N6 108.8(2) . . ?
N12 N11 N15 107.55(18) . . ?
N11 N12 N13 107.86(17) . . ?
N12 N13 N14 108.4(2) . . ?
N15 N14 N13 107.8(2) . . ?
N14 N15 N11 108.38(19) . . ?
N17 N16 N20 108.1(3) . . ?
N16 N17 N18 107.8(2) . . ?
N17 N18 N19 108.2(3) . . ?
N20 N19 N18 108.0(3) . . ?
N19 N20 N16 108.0(3) . . ?
N25 N21 N22 107.4(3) . . ?
N23 N22 N21 108.0(3) . . ?
N22 N23 N24 108.2(2) . . ?
N25 N24 N23 107.6(3) . . ?
N24 N25 N21 108.9(2) . . ?
N30 N26 N27 108.4(2) . . ?
N28 N27 N26 107.7(2) . . ?
N27 N28 N29 108.22(19) . . ?
N30 N29 N28 108.21(18) . . ?
N29 N30 N26 107.52(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 N3 N4 0.2(3) . . . . ?
N2 N1 N5 N4 0.2(3) . . . . ?
N2 N3 N4 N5 -0.1(4) . . . . ?
N3 N4 N5 N1 -0.1(4) . . . . ?
N5 N1 N2 N3 -0.3(3) . . . . ?
N6 N7 N8 N9 0.0(3) . . . . ?
N7 N6 N10 N9 0.0(4) . . . . ?
N7 N8 N9 N10 0.1(3) . . . . ?
N8 N9 N10 N6 -0.1(3) . . . . ?
N10 N6 N7 N8 0.0(3) . . . . ?
N11 N12 N13 N14 0.6(3) . . . . ?
N12 N11 N15 N14 0.3(3) . . . . ?
N12 N13 N14 N15 -0.4(3) . . . . ?
N13 N14 N15 N11 0.0(3) . . . . ?
N15 N11 N12 N13 -0.5(2) . . . . ?
N16 N17 N18 N19 -0.5(4) . . . . ?
N17 N16 N20 N19 -0.6(3) . . . . ?
N17 N18 N19 N20 0.1(4) . . . . ?
N18 N19 N20 N16 0.3(4) . . . . ?
N20 N16 N17 N18 0.7(3) . . . . ?
N21 N22 N23 N24 0.3(3) . . . . ?
N22 N21 N25 N24 0.2(4) . . . . ?
N22 N23 N24 N25 -0.2(3) . . . . ?
N23 N24 N25 N21 0.0(3) . . . . ?
N25 N21 N22 N23 -0.3(3) . . . . ?
N26 N27 N28 N29 0.0(3) . . . . ?
N27 N26 N30 N29 0.2(3) . . . . ?
N27 N28 N29 N30 0.1(3) . . . . ?
N28 N29 N30 N26 -0.2(3) . . . . ?
N30 N26 N27 N28 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_0416_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2207238'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al H12 O6, 9(H2 O), 3(N5)'
_chemical_formula_sum            'Al H30 N15 O15'
_chemical_formula_weight         507.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.7321(8)
_cell_length_b                   14.5671(6)
_cell_length_c                   20.0005(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.771(2)
_cell_angle_gamma                90
_cell_volume                     4869.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9325
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0112
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.4058.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75466
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5349
_reflns_number_total             8507
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+4.8260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB), O30W(H30A,H30B), O7W(H7WA,H7WB), O8W(H8WA,H8WB),
 O9W(H9WA,H9WB), O10W(H10A,H10B), O11W(H11A,H11B), O12W(H12A,H12B), O13W(H13A,
 H13B), O14W(H14A,H14B), O15W(H15A,H15B), O16W(H16A,H16B), O17W(H17A,H17B),
 O18W(H18A,H18B), O19W(H19A,H19B), O28W(H28A,H28B), O20W(H20A,H20B), O29W(H29A,
 H29B), O21W(H21A,H21B), O22W(H22A,H22B), O23W(H23A,H23B), O24W(H24A,H24B),
 O25W(H25A,H25B), O26W(H26A,H26B), O27W(H27A,H27B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Al1 Al -0.24327(5) -0.32194(6) 0.24937(4) 0.0222(2) Uani 1 1 d . . . . .
O1W O -0.34968(12) -0.31100(13) 0.27417(10) 0.0275(5) Uani 1 1 d . . . . .
H1WA H -0.3681 -0.2561 0.2675 0.041 Uiso 1 1 d R . . . .
H1WB H -0.3762 -0.3576 0.2870 0.041 Uiso 1 1 d R . . . .
O2W O -0.23224(12) -0.19355(13) 0.24550(9) 0.0256(4) Uani 1 1 d . . . . .
H2WA H -0.2154 -0.1657 0.2821 0.038 Uiso 1 1 d R . . . .
H2WB H -0.2438 -0.1685 0.2066 0.038 Uiso 1 1 d R . . . .
O3W O -0.20923(14) -0.32014(13) 0.33907(11) 0.0297(5) Uani 1 1 d . . . . .
H3WA H -0.2421 -0.3365 0.3689 0.045 Uiso 1 1 d R . . . .
H3WB H -0.1600 -0.3330 0.3493 0.045 Uiso 1 1 d R . . . .
O4W O -0.13632(12) -0.33459(12) 0.22301(10) 0.0254(5) Uani 1 1 d . . . . .
H4WA H -0.1185 -0.3876 0.2269 0.038 Uiso 1 1 d R . . . .
H4WB H -0.0987 -0.2970 0.2278 0.038 Uiso 1 1 d R . . . .
O5W O -0.25434(10) -0.45035(14) 0.25218(8) 0.0241(5) Uani 1 1 d . . . . .
H5WA H -0.2390 -0.4820 0.2868 0.036 Uiso 1 1 d R . . . .
H5WB H -0.2667 -0.4813 0.2162 0.036 Uiso 1 1 d R . . . .
O6W O -0.27798(13) -0.32254(13) 0.15902(11) 0.0281(5) Uani 1 1 d . . . . .
H6WA H -0.2458 -0.3392 0.1283 0.042 Uiso 1 1 d R . . . .
H6WB H -0.3272 -0.3259 0.1461 0.042 Uiso 1 1 d R . . . .
O30W O -0.43342(16) -0.45115(16) 0.30572(15) 0.0662(9) Uani 1 1 d . . . . .
H30A H -0.4414 -0.5060 0.2899 0.099 Uiso 1 1 d R . . . .
H30B H -0.4792 -0.4413 0.3249 0.099 Uiso 1 1 d R . . . .
N6 N -0.50794(17) -0.12666(18) 0.24860(16) 0.0321(5) Uani 1 1 d . . . . .
N7 N -0.51130(14) -0.03572(15) 0.24907(12) 0.0296(5) Uani 1 1 d . . . . .
N8 N -0.43958(14) -0.00400(15) 0.26666(13) 0.0312(6) Uani 1 1 d . . . . .
N9 N -0.39111(15) -0.07384(16) 0.27749(13) 0.0340(6) Uani 1 1 d . . . . .
N10 N -0.43303(14) -0.14951(16) 0.26638(13) 0.0320(6) Uani 1 1 d . . . . .
Al2 Al -0.74340(5) 0.07103(6) 0.25100(4) 0.0233(2) Uani 1 1 d . . . . .
O7W O -0.63653(12) 0.08405(13) 0.22464(10) 0.0261(5) Uani 1 1 d . . . . .
H7WA H -0.6176 0.1384 0.2273 0.039 Uiso 1 1 d R . . . .
H7WB H -0.5985 0.0455 0.2359 0.039 Uiso 1 1 d R . . . .
O8W O -0.75464(10) 0.19915(16) 0.25375(9) 0.0284(5) Uani 1 1 d . . . . .
H8WA H -0.7655 0.2364 0.2233 0.043 Uiso 1 1 d R . . . .
H8WB H -0.7370 0.2367 0.2826 0.043 Uiso 1 1 d R . . . .
O9W O -0.77876(13) 0.07251(13) 0.16100(11) 0.0280(5) Uani 1 1 d . . . . .
H9WA H -0.7469 0.0763 0.1267 0.042 Uiso 1 1 d R . . . .
H9WB H -0.8265 0.0770 0.1466 0.042 Uiso 1 1 d R . . . .
O10W O -0.73194(12) -0.05786(13) 0.24644(9) 0.0267(4) Uani 1 1 d . . . . .
H10A H -0.7457 -0.0897 0.2101 0.040 Uiso 1 1 d R . . . .
H10B H -0.7256 -0.0913 0.2839 0.040 Uiso 1 1 d R . . . .
O11W O -0.70926(13) 0.06964(13) 0.34040(11) 0.0283(5) Uani 1 1 d . . . . .
H11A H -0.7389 0.0758 0.3755 0.043 Uiso 1 1 d R . . . .
H11B H -0.6590 0.0739 0.3541 0.043 Uiso 1 1 d R . . . .
O12W O -0.84978(12) 0.06035(12) 0.27576(10) 0.0257(5) Uani 1 1 d . . . . .
H12A H -0.8764 0.0100 0.2781 0.039 Uiso 1 1 d R . . . .
H12B H -0.8776 0.1059 0.2897 0.039 Uiso 1 1 d R . . . .
O13W O -0.20108(14) -0.08293(14) 0.55368(11) 0.0345(5) Uani 1 1 d . . . . .
H13A H -0.1557 -0.0562 0.5596 0.052 Uiso 1 1 d R . . . .
H13B H -0.2294 -0.0611 0.5208 0.052 Uiso 1 1 d R . . . .
O14W O -0.56566(16) 0.07505(16) 0.38457(15) 0.0559(8) Uani 1 1 d . . . . .
H14A H -0.5507 0.1276 0.3992 0.084 Uiso 1 1 d R . . . .
H14B H -0.5447 0.0256 0.4044 0.084 Uiso 1 1 d R . . . .
O15W O -0.06564(16) -0.32574(16) 0.38206(15) 0.0510(7) Uani 1 1 d . . . . .
H15A H -0.0468 -0.3786 0.3963 0.076 Uiso 1 1 d R . . . .
H15B H -0.0368 -0.2834 0.4013 0.076 Uiso 1 1 d R . . . .
O16W O -0.19529(13) -0.27182(15) 0.54416(11) 0.0334(5) Uani 1 1 d . . . . .
H16A H -0.1914 -0.2121 0.5479 0.050 Uiso 1 1 d R . . . .
H16B H -0.1487 -0.2967 0.5497 0.050 Uiso 1 1 d R . . . .
O17W O -0.28014(14) -0.32219(13) 0.65046(11) 0.0300(5) Uani 1 1 d . . . . .
H17A H -0.3304 -0.3262 0.6357 0.045 Uiso 1 1 d R . . . .
H17B H -0.2513 -0.3026 0.6178 0.045 Uiso 1 1 d R . . . .
N26 N -0.55161(18) -0.37437(18) 0.55375(15) 0.0389(7) Uani 1 1 d . . . . .
N27 N -0.47787(17) -0.3986(2) 0.56893(15) 0.0385(7) Uani 1 1 d . . . . .
N28 N -0.43760(18) -0.32520(18) 0.58911(15) 0.0386(7) Uani 1 1 d . . . . .
N29 N -0.48798(16) -0.25508(17) 0.58612(14) 0.0329(6) Uani 1 1 d . . . . .
N30 N -0.55873(16) -0.28570(18) 0.56464(14) 0.0327(6) Uani 1 1 d . . . . .
O18W O -0.20842(13) -0.07116(13) 0.34416(11) 0.0297(5) Uani 1 1 d . . . . .
H18A H -0.1585 -0.0734 0.3597 0.045 Uiso 1 1 d R . . . .
H18B H -0.2439 -0.0635 0.3731 0.045 Uiso 1 1 d R . . . .
N16 N -0.05566(17) -0.07669(17) 0.40952(15) 0.0349(7) Uani 1 1 d . . . . .
N17 N -0.01135(17) -0.0018(2) 0.41460(15) 0.0377(7) Uani 1 1 d . . . . .
N18 N 0.06128(18) -0.02703(19) 0.43422(15) 0.0384(7) Uani 1 1 d . . . . .
N19 N 0.06207(16) -0.11754(18) 0.44104(15) 0.0350(7) Uani 1 1 d . . . . .
N20 N -0.01118(17) -0.14773(19) 0.42585(16) 0.0395(7) Uani 1 1 d . . . . .
O19W O -0.30313(13) -0.52193(15) 0.45689(11) 0.0340(5) Uani 1 1 d . . . . .
H19A H -0.3500 -0.5460 0.4553 0.051 Uiso 1 1 d R . . . .
H19B H -0.3117 -0.4651 0.4531 0.051 Uiso 1 1 d R . . . .
O28W O -0.19410(14) -0.58196(14) 0.55378(11) 0.0338(5) Uani 1 1 d . . . . .
H28A H -0.1503 -0.5498 0.5575 0.051 Uiso 1 1 d R . . . .
H28B H -0.2264 -0.5613 0.5237 0.051 Uiso 1 1 d R . . . .
O20W O -0.29841(14) -0.33391(14) 0.44411(11) 0.0325(5) Uani 1 1 d . . . . .
H20A H -0.2672 -0.3148 0.4765 0.049 Uiso 1 1 d R . . . .
H20B H -0.3414 -0.3019 0.4415 0.049 Uiso 1 1 d R . . . .
O29W O -0.70882(14) -0.18082(13) 0.34384(11) 0.0303(5) Uani 1 1 d . . . . .
H29A H -0.6583 -0.1773 0.3568 0.045 Uiso 1 1 d R . . . .
H29B H -0.7447 -0.1968 0.3716 0.045 Uiso 1 1 d R . . . .
N1 N -0.43740(15) -0.22447(18) 0.43189(14) 0.0312(6) Uani 1 1 d . . . . .
N2 N -0.51045(16) -0.25053(17) 0.41349(14) 0.0311(6) Uani 1 1 d . . . . .
N3 N -0.55567(19) -0.17746(18) 0.40771(15) 0.0384(7) Uani 1 1 d . . . . .
N4 N -0.51097(17) -0.1054(2) 0.42290(15) 0.0398(7) Uani 1 1 d . . . . .
N5 N -0.43796(18) -0.13471(18) 0.43801(15) 0.0393(7) Uani 1 1 d . . . . .
O21W O -0.57041(13) -0.42662(14) 0.38105(12) 0.0331(5) Uani 1 1 d . . . . .
H21A H -0.5634 -0.4735 0.4073 0.050 Uiso 1 1 d R . . . .
H21B H -0.5616 -0.3726 0.3957 0.050 Uiso 1 1 d R . . . .
O22W O -0.56425(16) -0.29976(17) 0.19591(16) 0.0705(9) Uani 1 1 d . . . . .
H22A H -0.5172 -0.3122 0.1776 0.106 Uiso 1 1 d R . . . .
H22B H -0.5632 -0.2427 0.2113 0.106 Uiso 1 1 d R . . . .
O23W O -0.42855(14) -0.32486(14) 0.11743(12) 0.0352(6) Uani 1 1 d . . . . .
H23A H -0.4474 -0.3761 0.1007 0.053 Uiso 1 1 d R . . . .
H23B H -0.4472 -0.2778 0.0965 0.053 Uiso 1 1 d R . . . .
O24W O -0.28012(14) -0.07183(13) 0.15059(11) 0.0301(5) Uani 1 1 d . . . . .
H24A H -0.2531 -0.0642 0.1162 0.045 Uiso 1 1 d R . . . .
H24B H -0.3292 -0.0708 0.1351 0.045 Uiso 1 1 d R . . . .
N11 N -0.55362(17) -0.12463(18) 0.05681(15) 0.0373(7) Uani 1 1 d . . . . .
N12 N -0.55694(18) -0.03519(19) 0.06664(15) 0.0380(7) Uani 1 1 d . . . . .
N13 N -0.48609(17) -0.0060(2) 0.08732(14) 0.0367(7) Uani 1 1 d . . . . .
N14 N -0.43783(17) -0.07692(17) 0.09016(15) 0.0338(7) Uani 1 1 d . . . . .
N15 N -0.47862(17) -0.15067(19) 0.07119(15) 0.0377(7) Uani 1 1 d . . . . .
O25W O -0.29929(13) -0.02375(15) 0.44902(11) 0.0345(5) Uani 1 1 d . . . . .
H25A H -0.3126 0.0325 0.4489 0.052 Uiso 1 1 d R . . . .
H25B H -0.3452 -0.0497 0.4458 0.052 Uiso 1 1 d R . . . .
O26W O -0.19414(14) -0.33169(14) 0.05198(11) 0.0330(5) Uani 1 1 d . . . . .
H26A H -0.2244 -0.3131 0.0188 0.050 Uiso 1 1 d R . . . .
H26B H -0.1518 -0.2995 0.0549 0.050 Uiso 1 1 d R . . . .
O27W O -0.29911(13) -0.27353(15) -0.04952(11) 0.0351(5) Uani 1 1 d . . . . .
H27A H -0.3416 -0.3043 -0.0537 0.053 Uiso 1 1 d R . . . .
H27B H -0.3079 -0.2161 -0.0483 0.053 Uiso 1 1 d R . . . .
N21 N -0.01120(14) -0.21429(15) 0.24852(12) 0.0294(5) Uani 1 1 d . . . . .
N22 N -0.00776(17) -0.12487(18) 0.24908(16) 0.0320(5) Uani 1 1 d . . . . .
N23 N 0.06639(15) -0.10086(16) 0.26739(13) 0.0343(6) Uani 1 1 d . . . . .
N24 N 0.10870(15) -0.17626(16) 0.27808(13) 0.0333(6) Uani 1 1 d . . . . .
N25 N 0.06082(14) -0.24620(16) 0.26612(13) 0.0318(6) Uani 1 1 d . . . . .


_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
Al1 O1W 1.878(2) . ?
Al1 O2W 1.881(2) . ?
Al1 O3W 1.856(2) . ?
Al1 O4W 1.899(2) . ?
Al1 O5W 1.881(2) . ?
Al1 O6W 1.871(2) . ?
O1W H1WA 0.8653 . ?
O1W H1WB 0.8570 . ?
O2W H2WA 0.8714 . ?
O2W H2WB 0.8735 . ?
O3W H3WA 0.8650 . ?
O3W H3WB 0.8604 . ?
O4W H4WA 0.8306 . ?
O4W H4WB 0.8364 . ?
O5W H5WA 0.8601 . ?
O5W H5WB 0.8651 . ?
O6W H6WA 0.8707 . ?
O6W H6WB 0.8526 . ?
O30W H30A 0.8672 . ?
O30W H30B 0.8849 . ?
N6 N7 1.326(3) . ?
N6 N10 1.329(4) . ?
N7 N8 1.318(3) . ?
N8 N9 1.313(3) . ?
N9 N10 1.319(3) . ?
Al2 O7W 1.898(2) . ?
Al2 O8W 1.877(2) . ?
Al2 O9W 1.867(2) . ?
Al2 O10W 1.890(2) . ?
Al2 O11W 1.851(2) . ?
Al2 O12W 1.877(2) . ?
O7W H7WA 0.8537 . ?
O7W H7WB 0.8701 . ?
O8W H8WA 0.8305 . ?
O8W H8WB 0.8379 . ?
O9W H9WA 0.8906 . ?
O9W H9WB 0.8391 . ?
O10W H10A 0.8834 . ?
O10W H10B 0.8956 . ?
O11W H11A 0.8835 . ?
O11W H11B 0.8733 . ?
O12W H12A 0.8608 . ?
O12W H12B 0.8639 . ?
O13W H13A 0.8557 . ?
O13W H13B 0.8529 . ?
O14W H14A 0.8529 . ?
O14W H14B 0.8863 . ?
O15W H15A 0.8740 . ?
O15W H15B 0.8618 . ?
O16W H16A 0.8749 . ?
O16W H16B 0.8620 . ?
O17W H17A 0.8793 . ?
O17W H17B 0.8782 . ?
N26 N27 1.305(4) . ?
N26 N30 1.316(4) . ?
N27 N28 1.316(4) . ?
N28 N29 1.324(4) . ?
N29 N30 1.317(4) . ?
O18W H18A 0.8774 . ?
O18W H18B 0.8567 . ?
N16 N17 1.320(4) . ?
N16 N20 1.307(4) . ?
N17 N18 1.311(4) . ?
N18 N19 1.325(4) . ?
N19 N20 1.324(4) . ?
O19W H19A 0.8575 . ?
O19W H19B 0.8433 . ?
O28W H28A 0.8702 . ?
O28W H28B 0.8447 . ?
O20W H20A 0.8586 . ?
O20W H20B 0.8560 . ?
O29W H29A 0.8738 . ?
O29W H29B 0.8680 . ?
N1 N2 1.315(4) . ?
N1 N5 1.313(4) . ?
N2 N3 1.308(4) . ?
N3 N4 1.316(4) . ?
N4 N5 1.315(4) . ?
O21W H21A 0.8665 . ?
O21W H21B 0.8502 . ?
O22W H22A 0.9020 . ?
O22W H22B 0.8862 . ?
O23W H23A 0.8713 . ?
O23W H23B 0.8550 . ?
O24W H24A 0.8486 . ?
O24W H24B 0.8643 . ?
N11 N12 1.319(4) . ?
N11 N15 1.329(4) . ?
N12 N13 1.307(4) . ?
N13 N14 1.310(4) . ?
N14 N15 1.319(4) . ?
O25W H25A 0.8494 . ?
O25W H25B 0.8563 . ?
O26W H26A 0.8587 . ?
O26W H26B 0.8500 . ?
O27W H27A 0.8404 . ?
O27W H27B 0.8499 . ?
N21 N22 1.304(3) . ?
N21 N25 1.323(3) . ?
N22 N23 1.324(4) . ?
N23 N24 1.318(3) . ?
N24 N25 1.311(3) . ?

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
O1W Al1 O2W 91.29(9) . . ?
O1W Al1 O4W 178.92(9) . . ?
O1W Al1 O5W 88.88(8) . . ?
O2W Al1 O4W 89.39(9) . . ?
O3W Al1 O1W 89.65(10) . . ?
O3W Al1 O2W 89.97(9) . . ?
O3W Al1 O4W 91.18(10) . . ?
O3W Al1 O5W 90.64(8) . . ?
O3W Al1 O6W 179.41(11) . . ?
O5W Al1 O2W 179.36(9) . . ?
O5W Al1 O4W 90.42(8) . . ?
O6W Al1 O1W 90.08(10) . . ?
O6W Al1 O2W 89.51(9) . . ?
O6W Al1 O4W 89.09(10) . . ?
O6W Al1 O5W 89.88(8) . . ?
Al1 O1W H1WA 111.9 . . ?
Al1 O1W H1WB 121.5 . . ?
H1WA O1W H1WB 126.4 . . ?
Al1 O2W H2WA 117.1 . . ?
Al1 O2W H2WB 115.8 . . ?
H2WA O2W H2WB 127.1 . . ?
Al1 O3W H3WA 119.2 . . ?
Al1 O3W H3WB 118.2 . . ?
H3WA O3W H3WB 114.2 . . ?
Al1 O4W H4WA 113.7 . . ?
Al1 O4W H4WB 128.2 . . ?
H4WA O4W H4WB 109.6 . . ?
Al1 O5W H5WA 122.1 . . ?
Al1 O5W H5WB 120.9 . . ?
H5WA O5W H5WB 116.0 . . ?
Al1 O6W H6WA 120.5 . . ?
Al1 O6W H6WB 122.9 . . ?
H6WA O6W H6WB 113.1 . . ?
H30A O30W H30B 100.8 . . ?
N7 N6 N10 106.7(2) . . ?
N8 N7 N6 108.3(2) . . ?
N9 N8 N7 108.6(2) . . ?
N8 N9 N10 107.5(2) . . ?
N9 N10 N6 108.8(2) . . ?
O8W Al2 O7W 90.34(8) . . ?
O8W Al2 O10W 178.91(9) . . ?
O8W Al2 O12W 88.68(8) . . ?
O9W Al2 O7W 89.43(10) . . ?
O9W Al2 O8W 89.39(9) . . ?
O9W Al2 O10W 89.60(9) . . ?
O9W Al2 O12W 89.71(10) . . ?
O10W Al2 O7W 89.24(9) . . ?
O11W Al2 O7W 91.06(10) . . ?
O11W Al2 O8W 90.53(9) . . ?
O11W Al2 O9W 179.50(9) . . ?
O11W Al2 O10W 90.48(9) . . ?
O11W Al2 O12W 89.80(10) . . ?
O12W Al2 O7W 178.70(10) . . ?
O12W Al2 O10W 91.72(9) . . ?
Al2 O7W H7WA 115.3 . . ?
Al2 O7W H7WB 123.5 . . ?
H7WA O7W H7WB 108.4 . . ?
Al2 O8W H8WA 130.4 . . ?
Al2 O8W H8WB 129.5 . . ?
H8WA O8W H8WB 97.8 . . ?
Al2 O9W H9WA 124.7 . . ?
Al2 O9W H9WB 125.8 . . ?
H9WA O9W H9WB 109.0 . . ?
Al2 O10W H10A 122.6 . . ?
Al2 O10W H10B 120.6 . . ?
H10A O10W H10B 114.7 . . ?
Al2 O11W H11A 127.4 . . ?
Al2 O11W H11B 123.3 . . ?
H11A O11W H11B 108.2 . . ?
Al2 O12W H12A 125.7 . . ?
Al2 O12W H12B 123.6 . . ?
H12A O12W H12B 110.4 . . ?
H13A O13W H13B 113.1 . . ?
H14A O14W H14B 118.2 . . ?
H15A O15W H15B 107.4 . . ?
H16A O16W H16B 110.1 . . ?
H17A O17W H17B 108.9 . . ?
N27 N26 N30 108.6(3) . . ?
N26 N27 N28 108.4(3) . . ?
N27 N28 N29 107.3(3) . . ?
N30 N29 N28 108.3(3) . . ?
N26 N30 N29 107.4(3) . . ?
H18A O18W H18B 116.3 . . ?
N20 N16 N17 108.9(3) . . ?
N18 N17 N16 107.5(3) . . ?
N17 N18 N19 108.3(3) . . ?
N20 N19 N18 107.6(3) . . ?
N16 N20 N19 107.7(3) . . ?
H19A O19W H19B 104.3 . . ?
H28A O28W H28B 112.1 . . ?
H20A O20W H20B 110.4 . . ?
H29A O29W H29B 120.9 . . ?
N5 N1 N2 107.6(2) . . ?
N3 N2 N1 108.4(2) . . ?
N2 N3 N4 108.0(3) . . ?
N5 N4 N3 107.8(3) . . ?
N1 N5 N4 108.2(3) . . ?
H21A O21W H21B 120.2 . . ?
H22A O22W H22B 109.0 . . ?
H23A O23W H23B 112.5 . . ?
H24A O24W H24B 103.9 . . ?
N12 N11 N15 107.2(3) . . ?
N13 N12 N11 108.9(3) . . ?
N12 N13 N14 107.8(3) . . ?
N13 N14 N15 108.7(3) . . ?
N14 N15 N11 107.4(3) . . ?
H25A O25W H25B 101.0 . . ?
H26A O26W H26B 109.8 . . ?
H27A O27W H27B 112.4 . . ?
N22 N21 N25 108.0(2) . . ?
N21 N22 N23 107.9(2) . . ?
N24 N23 N22 108.3(2) . . ?
N25 N24 N23 107.4(2) . . ?
N24 N25 N21 108.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
