# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1996700'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan Univeristy
China
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-01
_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         
'0.25(C24 H36 N4 O60 P20 Zn16), 0.25(H4 O2), 2(C6 H8 N)'
_chemical_formula_sum            'C18 H29 N3 O15.50 P5 Zn4'
_chemical_formula_weight         951.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72  H104  N12  O62  P20  Zn16  '
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   14.5880(5)
_cell_length_b                   10.6964(3)
_cell_length_c                   21.1110(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3294.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3545
_cell_measurement_temperature    296.31(10)
_cell_measurement_theta_max      71.6650
_cell_measurement_theta_min      4.2300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.245
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.3204
_exptl_crystal_size_mid          0.1597
_exptl_crystal_size_min          0.1387
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8722
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         5.127
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.31(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   63.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -19.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00  104.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega    5.00   31.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   44.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   52.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
  9 omega   52.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   76.00  106.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0829194000
_diffrn_orient_matrix_UB_12      -0.0496179000
_diffrn_orient_matrix_UB_13      -0.0375369000
_diffrn_orient_matrix_UB_21      -0.0590535000
_diffrn_orient_matrix_UB_22      0.0062102000
_diffrn_orient_matrix_UB_23      0.0604236000
_diffrn_orient_matrix_UB_31      -0.0277587000
_diffrn_orient_matrix_UB_32      0.1350660000
_diffrn_orient_matrix_UB_33      -0.0165631000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2620
_reflns_number_total             3011
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.398
_refine_diff_density_min         -2.135
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1826P)²+14.5140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2687
_refine_ls_wR_factor_ref         0.2789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All P(H) groups
2. Others
 Fixed Sof: OW1(0.25) HW1A(0.25) HW1B(0.25) H6A(0.5) H6B(0.5) H6C(0.5)
3.a Riding coordinates:
 P3(H3), OW1(HW1A,HW1B), C6(H6A,H6B,H6C)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2A), C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.23431(15) 0.6488(2) 0.2500 0.0858(8) Uani 1 2 d S T P . .
Zn2 Zn 0.10434(9) 0.94035(13) 0.2500 0.0491(5) Uani 1 2 d S T P . .
Zn3 Zn 0.40489(7) 0.90366(9) 0.44496(5) 0.0478(4) Uani 1 1 d . . . . .
P1 P 0.0205(2) 0.6803(3) 0.2500 0.0835(15) Uani 1 2 d S T P . .
P2 P 0.2373(3) 0.8360(3) 0.3580(2) 0.1169(17) Uani 1 1 d . . . . .
P3 P 0.47437(14) 0.85838(17) 0.58546(10) 0.0477(5) Uani 1 1 d . . . . .
H3 H 0.4344 0.8806 0.6364 0.072 Uiso 1 1 d R . . . .
O1 O 0.1070(7) 0.6270(12) 0.2500 0.137(8) Uani 1 2 d S T P . .
O2 O 0.0087(6) 0.8170(7) 0.2500 0.070(3) Uani 1 2 d S T P . .
O3 O -0.0613(6) 0.6098(8) 0.2500 0.098(5) Uani 1 2 d S T P . .
O4 O 0.2771(10) 0.7416(14) 0.3235(7) 0.166(7) Uani 1 1 d . . . . .
O5 O 0.1783(6) 0.9272(8) 0.3249(4) 0.096(3) Uani 1 1 d . . . . .
O6 O 0.2805(4) 0.8862(6) 0.4143(4) 0.0692(17) Uani 1 1 d . . . . .
O7 O 0.4065(4) 0.9021(5) 0.5371(3) 0.0567(14) Uani 1 1 d . . . . .
O8 O 0.5662(4) 0.9238(5) 0.5816(3) 0.0603(15) Uani 1 1 d . . . . .
O9 O 0.4907(4) 0.7190(5) 0.5858(3) 0.0588(14) Uani 1 1 d . . . . .
OW1 O 0.156(2) 0.7500 0.5000 0.138(12) Uani 0.5 2 d S T P . .
HW1A H 0.1942 0.7946 0.5202 0.207 Uiso 0.25 1 d R . . . .
HW1B H 0.1842 0.7043 0.4735 0.207 Uiso 0.25 1 d R . . . .
N1 N 0.2830(12) 0.4745(10) 0.2500 0.085(4) Uani 1 2 d S T P . .
N2 N 0.2812(6) 0.2286(7) 0.4151(4) 0.069(2) Uani 1 1 d . . . . .
H2A H 0.3272 0.1784 0.4148 0.083 Uiso 1 1 calc R . . . .
C1 C 0.2222(10) 0.3712(14) 0.2500 0.067(3) Uani 1 2 d S T P . .
H1 H 0.1589 0.3817 0.2500 0.081 Uiso 1 2 calc RS T P . .
C2 C 0.2617(9) 0.2553(11) 0.2500 0.060(3) Uani 1 2 d S T P . .
H2 H 0.2237 0.1855 0.2500 0.072 Uiso 1 2 calc RS T P . .
C3 C 0.3534(12) 0.238(2) 0.2500 0.085(5) Uani 1 2 d S T P . .
C4 C 0.4090(13) 0.3318(19) 0.2500 0.084(5) Uani 1 2 d S T P . .
H4 H 0.4722 0.3200 0.2500 0.101 Uiso 1 2 calc RS T P . .
C5 C 0.3745(9) 0.4411(15) 0.2500 0.072(4) Uani 1 2 d S T P . .
H5 H 0.4161 0.5069 0.2500 0.087 Uiso 1 2 calc RS T P . .
C6 C 0.393(2) 0.109(3) 0.2500 0.149(13) Uani 1 2 d S T P . .
H6A H 0.3678 0.0629 0.2851 0.224 Uiso 0.5 1 d R . . A -1
H6B H 0.4581 0.1128 0.2537 0.224 Uiso 0.5 1 d R . . A -1
H6C H 0.3765 0.0676 0.2112 0.224 Uiso 0.5 1 d R . . A -1
C7 C 0.2960(7) 0.3477(10) 0.4218(6) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.3554 0.3776 0.4266 0.087 Uiso 1 1 calc R . . . .
C8 C 0.2229(10) 0.4294(11) 0.4218(6) 0.086(3) Uani 1 1 d . . . . .
H8 H 0.2327 0.5149 0.4258 0.104 Uiso 1 1 calc R . . . .
C9 C 0.1363(8) 0.3840(12) 0.4158(6) 0.078(3) Uani 1 1 d . . . . .
C10 C 0.1269(8) 0.2596(13) 0.4083(7) 0.087(3) Uani 1 1 d . . . . .
H10 H 0.0687 0.2262 0.4024 0.105 Uiso 1 1 calc R . . . .
C11 C 0.1993(10) 0.1829(10) 0.4089(7) 0.090(4) Uani 1 1 d . . . . .
H11 H 0.1910 0.0971 0.4050 0.108 Uiso 1 1 calc R . . . .
C12 C 0.0527(12) 0.4672(19) 0.4157(10) 0.132(7) Uani 1 1 d . . . . .
H12A H 0.0354 0.4853 0.3727 0.199 Uiso 1 1 calc GR . . . .
H12B H 0.0664 0.5438 0.4374 0.199 Uiso 1 1 calc GR . . . .
H12C H 0.0030 0.4254 0.4367 0.199 Uiso 1 1 calc GR . . . .


_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
Zn1 O1 1.872(11) . ?
Zn1 O4 1.946(11) 6_556 ?
Zn1 O4 1.946(11) . ?
Zn1 N1 1.995(11) . ?
Zn2 O2 1.920(8) . ?
Zn2 O3 1.918(8) 3 ?
Zn2 O5 1.918(7) 6_556 ?
Zn2 O5 1.918(7) . ?
Zn3 O6 1.936(6) . ?
Zn3 O7 1.945(7) . ?
Zn3 O8 1.975(5) 5_676 ?
Zn3 O9 1.927(6) 4_566 ?
P1 O1 1.384(10) . ?
P1 O2 1.473(8) . ?
P1 O3 1.412(9) . ?
P2 O4 1.373(11) . ?
P2 O5 1.478(8) . ?
P2 O6 1.450(7) . ?
P3 H3 1.2472 . ?
P3 O7 1.497(7) . ?
P3 O8 1.513(6) . ?
P3 O9 1.509(6) . ?
O3 Zn2 1.918(8) 3_545 ?
O8 Zn3 1.975(5) 5_676 ?
O9 Zn3 1.927(6) 4_566 ?
OW1 HW1A 0.8497 . ?
OW1 HW1B 0.8499 . ?
N1 C1 1.42(2) . ?
N1 C5 1.38(2) . ?
N2 H2A 0.8600 . ?
N2 C7 1.300(14) . ?
N2 C11 1.297(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C3 C4 1.29(3) . ?
C3 C6 1.49(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.27(2) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9598 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.379(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(19) . ?
C9 C10 1.348(18) . ?
C9 C12 1.510(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.337(18) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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 Zn1 O4 112.5(5) . 6_556 ?
O1 Zn1 O4 112.5(5) . . ?
O1 Zn1 N1 103.7(6) . . ?
O4 Zn1 O4 105.9(12) 6_556 . ?
O4 Zn1 N1 111.3(4) 6_556 . ?
O4 Zn1 N1 111.3(4) . . ?
O3 Zn2 O2 114.3(4) 3 . ?
O3 Zn2 O5 104.7(3) 3 6_556 ?
O3 Zn2 O5 104.6(3) 3 . ?
O5 Zn2 O2 111.0(3) 6_556 . ?
O5 Zn2 O2 111.0(3) . . ?
O5 Zn2 O5 110.9(6) . 6_556 ?
O6 Zn3 O7 110.2(3) . . ?
O6 Zn3 O8 101.3(3) . 5_676 ?
O7 Zn3 O8 106.8(3) . 5_676 ?
O9 Zn3 O6 115.5(3) 4_566 . ?
O9 Zn3 O7 108.8(3) 4_566 . ?
O9 Zn3 O8 113.7(3) 4_566 5_676 ?
O1 P1 O2 121.0(7) . . ?
O1 P1 O3 123.4(7) . . ?
O3 P1 O2 115.5(6) . . ?
O4 P2 O5 118.8(7) . . ?
O4 P2 O6 121.5(6) . . ?
O6 P2 O5 113.4(4) . . ?
O7 P3 H3 102.7 . . ?
O7 P3 O8 113.8(4) . . ?
O7 P3 O9 114.6(3) . . ?
O8 P3 H3 111.9 . . ?
O9 P3 H3 104.9 . . ?
O9 P3 O8 108.5(3) . . ?
P1 O1 Zn1 148.5(9) . . ?
P1 O2 Zn2 126.7(5) . . ?
P1 O3 Zn2 141.3(7) . 3_545 ?
P2 O4 Zn1 131.4(7) . . ?
P2 O5 Zn2 140.0(5) . . ?
P2 O6 Zn3 135.9(5) . . ?
P3 O7 Zn3 133.9(4) . . ?
P3 O8 Zn3 129.6(4) . 5_676 ?
P3 O9 Zn3 124.6(4) . 4_566 ?
HW1A OW1 HW1B 109.5 . . ?
C1 N1 Zn1 120.4(12) . . ?
C5 N1 Zn1 125.8(12) . . ?
C5 N1 C1 113.8(11) . . ?
C7 N2 H2A 118.9 . . ?
C11 N2 H2A 118.9 . . ?
C11 N2 C7 122.2(9) . . ?
N1 C1 H1 121.8 . . ?
C2 C1 N1 116.3(13) . . ?
C2 C1 H1 121.8 . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.0(15) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C6 121(2) . . ?
C4 C3 C2 120.8(18) . . ?
C4 C3 C6 119(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(18) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 H5 115.9 . . ?
C4 C5 N1 128.3(15) . . ?
C4 C5 H5 115.9 . . ?
C3 C6 H6A 109.2 . . ?
C3 C6 H6B 109.9 . . ?
C3 C6 H6C 109.3 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 120.3 . . ?
N2 C7 C8 119.5(11) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(11) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C12 122.8(14) . . ?
C10 C9 C8 117.2(11) . . ?
C10 C9 C12 120.0(14) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(12) . . ?
C11 C10 H10 119.2 . . ?
N2 C11 C10 119.8(10) . . ?
N2 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
N2 H2A O8 0.86 1.90 2.761(10) 175.5 5_666

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
Zn1 N1 C1 C2 180.0 . . . . ?
Zn1 N1 C5 C4 180.0 . . . . ?
O1 P1 O2 Zn2 0.0 . . . . ?
O1 P1 O3 Zn2 0.0 . . . 3_545 ?
O2 P1 O1 Zn1 0.0 . . . . ?
O2 P1 O3 Zn2 180.0 . . . 3_545 ?
O3 P1 O1 Zn1 180.0 . . . . ?
O3 P1 O2 Zn2 180.0 . . . . ?
O4 Zn1 O1 P1 59.7(5) . . . . ?
O4 Zn1 O1 P1 -59.7(5) 6_556 . . . ?
O4 P2 O5 Zn2 24.4(17) . . . . ?
O4 P2 O6 Zn3 27.9(14) . . . . ?
O5 P2 O4 Zn1 -34(2) . . . . ?
O5 P2 O6 Zn3 -123.9(7) . . . . ?
O6 P2 O4 Zn1 176.0(11) . . . . ?
O6 P2 O5 Zn2 177.0(9) . . . . ?
O7 P3 O8 Zn3 31.5(7) . . . 5_676 ?
O7 P3 O9 Zn3 -24.0(6) . . . 4_566 ?
O8 P3 O7 Zn3 60.3(6) . . . . ?
O8 P3 O9 Zn3 -152.4(5) . . . 4_566 ?
O9 P3 O7 Zn3 -65.4(6) . . . . ?
O9 P3 O8 Zn3 160.4(5) . . . 5_676 ?
N1 Zn1 O1 P1 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N2 C7 C8 C9 1(2) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C6 C3 C4 C5 180.0 . . . . ?
C7 N2 C11 C10 1(2) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C7 C8 C9 C12 179.7(14) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 N2 -2(2) . . . . ?
C11 N2 C7 C8 -0.7(18) . . . . ?
C12 C9 C10 C11 -179.2(15) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 0 -9 0.0324 7.0000 -0.0000 -9.0000 -0.2426 -0.9572 -0.0452
3 -6 3 0.1293 3.0000 -6.0000 3.0000 -0.0637 -0.0332 -0.9434
-3 7 -3 0.1026 -3.0000 7.0000 -3.0000 0.0140 0.0394 1.0784
-9 0 0 0.0839 -9.0000 0.0000 0.0000 0.7463 0.5315 0.2498
9 0 0 0.0567 9.0000 -0.0000 -0.0000 -0.7463 -0.5315 -0.2498
-5 0 -12 0.0709 -5.0000 0.0000 -12.0000 0.8650 -0.4298 0.3376
5 0 12 0.0775 5.0000 -0.0000 12.0000 -0.8650 0.4298 -0.3376
-2 0 14 0.0812 -2.0000 -0.0000 14.0000 -0.3597 0.9640 -0.1764

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1996701'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan Univeristy
China
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2019-04-05
_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         'F2 Fe2 H6 O8 P2, C4 H7 N2'
_chemical_formula_sum            'C4 H13 F2 Fe2 N2 O8 P2'
_chemical_formula_weight         428.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H26 F4 Fe4 N4 O16 P4'
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.06676(18)
_cell_length_b                   18.5492(6)
_cell_length_c                   7.3779(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.713(4)
_cell_angle_gamma                90
_cell_volume                     652.77(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    294.05(10)
_cell_measurement_theta_max      72.2620
_cell_measurement_theta_min      4.7700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.804
_exptl_absorpt_correction_T_max  0.216
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.4847
_exptl_crystal_size_mid          0.1715
_exptl_crystal_size_min          0.1204
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4763
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.768
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   90.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000   60.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   90.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  175.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  109.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  109.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00  109.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega   10.00   96.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
 11 omega  -11.00   26.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.6671  -57.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   85.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.6671   57.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega   61.00   87.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   50.00   79.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega  123.00  164.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 16 omega  135.00  161.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega  -31.00   53.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.6671  -57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 18 omega   10.00  104.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.6671   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
 19 omega  -31.00   53.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.6671  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 20 omega  -32.00    6.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.6671  -38.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 21 omega   20.00  104.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.6671   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 22 omega   69.00   96.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       36.6671   57.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   42.00   98.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
 24 omega   45.00   88.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
 25 omega   63.00   89.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega  100.00  144.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 27 omega  147.00  178.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 28 omega   47.00   78.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 29 omega   82.00  107.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   80.00  142.00   1.0000    5.8900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.2535103000
_diffrn_orient_matrix_UB_12      0.0462875000
_diffrn_orient_matrix_UB_13      0.1154220000
_diffrn_orient_matrix_UB_21      0.1790684000
_diffrn_orient_matrix_UB_22      -0.0686624000
_diffrn_orient_matrix_UB_23      0.0611480000
_diffrn_orient_matrix_UB_31      0.0894035000
_diffrn_orient_matrix_UB_32      0.0063565000
_diffrn_orient_matrix_UB_33      -0.1792840000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1095
_reflns_number_total             1199
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.548
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.102
_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)+(0.0809P)²+0.4602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All P(H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5)
3.a Riding coordinates:
 P1(H1)
3.b Rotating group:
 O4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1A), C1(H1B)
3.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.0000 0.5000 0.5000 0.0153(3) Uani 1 2 d S T P . .
Fe2 Fe 1.0000 0.5000 1.0000 0.0178(3) Uani 1 2 d S T P . .
P1 P 0.57235(16) 0.59749(4) 0.65291(11) 0.0155(3) Uani 1 1 d . . . . .
H1 H 0.5770 0.6706 0.6288 0.023 Uiso 1 1 d R . . . .
F1 F -0.0520(5) 0.54014(12) 0.2478(3) 0.0253(5) Uani 1 1 d . . . . .
O1 O 0.2694(5) 0.57838(15) 0.6168(4) 0.0273(6) Uani 1 1 d . . . . .
O2 O 0.7518(6) 0.58347(14) 0.8594(4) 0.0277(6) Uani 1 1 d . . . . .
O3 O 0.6882(5) 0.56595(13) 0.5058(4) 0.0217(6) Uani 1 1 d . . . . .
O4 O 1.3613(5) 0.57417(14) 1.0793(4) 0.0280(6) Uani 1 1 d . . . . .
H4A H 1.4585 0.5692 1.0020 0.042 Uiso 1 1 d GR . . . .
H4B H 1.4819 0.5627 1.1919 0.042 Uiso 1 1 d GR . . . .
N1 N 0.0310(10) 0.6933(2) 0.1779(7) 0.0487(10) Uani 1 1 d . . . . .
H1A H 0.0536 0.6493 0.1501 0.058 Uiso 1 1 calc R . . . .
C1 C -0.0624(11) 0.7142(3) 0.3206(8) 0.0465(12) Uani 1 1 d . . . . .
H1B H -0.1164 0.6843 0.4030 0.056 Uiso 1 1 calc R . . . .
C2 C 0.0830(13) 0.7500 0.0866(10) 0.0365(13) Uani 1 2 d S T P . .
C3 C 0.1880(18) 0.7500 -0.0786(11) 0.0570(19) Uani 1 2 d S T P . .
H3A H 0.3754 0.7312 -0.0378 0.085 Uiso 0.5 1 calc GR . . A -1
H3B H 0.1880 0.7984 -0.1247 0.085 Uiso 0.5 1 calc GR . . A -1
H3C H 0.0685 0.7204 -0.1800 0.085 Uiso 0.5 1 calc GR . . A -1


_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 F1 1.9376(19) 3_566 ?
Fe1 F1 1.9376(19) . ?
Fe1 O1 1.981(3) . ?
Fe1 O1 1.981(3) 3_566 ?
Fe1 O3 2.010(2) 1_455 ?
Fe1 O3 2.010(2) 3_666 ?
Fe2 F1 2.0718(19) 3_666 ?
Fe2 F1 2.0718(19) 1_656 ?
Fe2 O2 2.043(3) . ?
Fe2 O2 2.043(3) 3_767 ?
Fe2 O4 2.205(3) 3_767 ?
Fe2 O4 2.205(3) . ?
P1 H1 1.3686 . ?
P1 O1 1.509(3) . ?
P1 O2 1.510(3) . ?
P1 O3 1.515(3) . ?
F1 Fe2 2.0718(19) 1_454 ?
O3 Fe1 2.010(2) 1_655 ?
O4 H4A 0.8754 . ?
O4 H4B 0.8748 . ?
N1 H1A 0.8600 . ?
N1 C1 1.348(7) . ?
N1 C2 1.322(6) . ?
C1 C1 1.329(10) 4_575 ?
C1 H1B 0.9300 . ?
C2 N1 1.322(6) 4_575 ?
C2 C3 1.485(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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
F1 Fe1 F1 180.0 3_566 . ?
F1 Fe1 O1 89.21(11) . . ?
F1 Fe1 O1 90.79(11) 3_566 . ?
F1 Fe1 O1 90.79(11) . 3_566 ?
F1 Fe1 O1 89.22(11) 3_566 3_566 ?
F1 Fe1 O3 93.83(10) . 3_666 ?
F1 Fe1 O3 86.18(10) 3_566 3_666 ?
F1 Fe1 O3 93.82(10) 3_566 1_455 ?
F1 Fe1 O3 86.17(10) . 1_455 ?
O1 Fe1 O1 180.0 3_566 . ?
O1 Fe1 O3 88.58(10) . 1_455 ?
O1 Fe1 O3 91.42(11) 3_566 1_455 ?
O1 Fe1 O3 88.58(10) 3_566 3_666 ?
O1 Fe1 O3 91.42(11) . 3_666 ?
O3 Fe1 O3 180.00(14) 3_666 1_455 ?
F1 Fe2 F1 180.0 3_666 1_656 ?
F1 Fe2 O4 96.74(10) 1_656 3_767 ?
F1 Fe2 O4 83.26(10) 1_656 . ?
F1 Fe2 O4 83.26(10) 3_666 3_767 ?
F1 Fe2 O4 96.74(10) 3_666 . ?
O2 Fe2 F1 86.33(10) . 1_656 ?
O2 Fe2 F1 86.33(10) 3_767 3_666 ?
O2 Fe2 F1 93.67(10) 3_767 1_656 ?
O2 Fe2 F1 93.67(10) . 3_666 ?
O2 Fe2 O2 180.00(15) . 3_767 ?
O2 Fe2 O4 91.39(11) 3_767 . ?
O2 Fe2 O4 91.39(11) . 3_767 ?
O2 Fe2 O4 88.61(11) . . ?
O2 Fe2 O4 88.60(11) 3_767 3_767 ?
O4 Fe2 O4 180.0 . 3_767 ?
O1 P1 H1 105.7 . . ?
O1 P1 O2 111.58(17) . . ?
O1 P1 O3 113.57(14) . . ?
O2 P1 H1 105.7 . . ?
O2 P1 O3 114.17(15) . . ?
O3 P1 H1 105.2 . . ?
Fe1 F1 Fe2 133.85(11) . 1_454 ?
P1 O1 Fe1 139.43(17) . . ?
P1 O2 Fe2 134.47(16) . . ?
P1 O3 Fe1 138.39(15) . 1_655 ?
Fe2 O4 H4A 111.1 . . ?
Fe2 O4 H4B 110.6 . . ?
H4A O4 H4B 103.1 . . ?
C1 N1 H1A 124.7 . . ?
C2 N1 H1A 124.7 . . ?
C2 N1 C1 110.6(4) . . ?
N1 C1 H1B 126.7 . . ?
C1 C1 N1 106.7(3) 4_575 . ?
C1 C1 H1B 126.7 4_575 . ?
N1 C2 N1 105.3(6) 4_575 . ?
N1 C2 C3 127.3(3) 4_575 . ?
N1 C2 C3 127.3(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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
O4 H4A O2 0.88 2.11 2.957(4) 163.5 1_655
O4 H4B F1 0.87 2.29 2.879(3) 124.2 1_756
O4 H4B O3 0.87 2.20 3.025(4) 157.7 1_656
N1 H1A F1 0.86 2.27 2.944(4) 135.0 .
N1 H1A O2 0.86 2.49 3.072(5) 125.3 1_454
N1 H1A O4 0.86 2.28 3.006(5) 142.4 1_454

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 -8 0 0.1043 2.0002 -8.0056 -0.0016 0.1363 0.9078 0.1282
-2 8 0 0.0478 -2.0001 8.0067 -0.4982 -0.1939 -0.9384 -0.0386
-1 -4 4 0.2600 -1.0010 -4.0103 4.4982 0.0798 0.3712 -0.9214
0 6 -4 0.1465 0.0008 6.0112 -3.9979 -0.1830 -0.6571 0.7550
3 1 0 0.0950 2.9997 0.9969 -0.0003 0.8066 0.4687 0.2746
-3 -1 0 0.0765 -2.9997 -0.9969 0.0003 -0.8066 -0.4687 -0.2746
0 0 -4 0.1709 0.0012 0.0099 -4.4987 -0.5185 -0.2755 0.8067
-1 0 5 0.2634 -1.0013 -0.0098 4.9987 0.3227 0.1270 -0.9858
2 8 0 0.0668 1.9995 8.0009 0.0010 0.8773 -0.1913 0.2294
-2 -8 -1 0.0899 -1.9994 -7.9998 -0.5008 -0.9350 0.1606 -0.1398
0 12 0 0.0363 -0.0005 12.0049 0.0019 0.5558 -0.8243 0.0759
0 -12 0 0.0841 0.0005 -12.0049 -0.0019 -0.5558 0.8243 -0.0759
0 -11 -2 0.1263 0.0009 -11.0012 -1.5013 -0.6823 0.6637 0.1993

_olex2_submission_special_instructions 'No special instructions were received'
