# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mof_17_lt_cu
_database_code_depnum_ccdc_archive 'CCDC 1559082'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        PTCA-Cu
_chemical_formula_moiety         'C16 H18 Cu N4 O4, 3(H2 O), C2 H6 O'
_chemical_formula_sum            'C18 H30 Cu N4 O8'
_chemical_formula_weight         494.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H120 Cu4 N16 O32'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.5798(2)
_cell_length_b                   11.2874(3)
_cell_length_c                   22.5286(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.823(2)
_cell_angle_gamma                90.00
_cell_volume                     2161.44(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4981
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.8080
_cell_measurement_theta_min      4.3840
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
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_crystal_colour            ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 1 0.0577
-5 0 -1 0.0577
0 7 -4 0.0596
0 -7 4 0.0476
-5 1 -1 0.0624
-1 2 14 0.0426
1 -2 -14 0.0180

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.061
loop_
_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
5.0023 0.0046 0.9903 -0.0006 0.1405 0.9079
-5.0023 -0.0046 -0.9903 0.0006 -0.1405 -0.9079
0.0050 6.9970 -4.0152 0.2457 0.9419 -0.2034
-0.0050 -6.9970 4.0152 -0.2457 -0.9419 0.2034
-5.0016 0.9953 -0.9924 -0.0029 -0.0057 -0.9287
-0.9983 2.0066 13.9979 -0.9648 0.2490 -0.0171
0.9983 -2.0066 -13.9979 0.9648 -0.2490 0.0171

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7105
_diffrn_reflns_theta_full        66.79
_diffrn_reflns_theta_max         66.79
_diffrn_reflns_theta_min         4.39
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  91.00   1.00    1.50    --   25.57  57.00 -30.00   99
  2  ω    113.00 144.00   1.00    5.00    --   66.78 111.00-120.00   31
  3  ω     99.00 178.00   1.00   10.00    --  108.00 138.00 -60.00   79
  4  ω    153.00 178.00   1.00   10.00    --  108.00 104.00 -30.00   25
  5  ω    102.00 141.00   1.00   10.00    --  108.00 104.00 -30.00   39
  6  ω     86.00 147.00   1.00    5.00    --   66.78 164.00 -76.00   61
  7  ω     61.00 131.00   1.00    5.00    --   66.78 178.00  90.00   70
  8  ω     63.00 162.00   1.00   10.00    --  108.00  43.00 120.00   99
  9  ω     72.00 167.00   1.00   10.00    --  108.00  21.00  90.00   95
 10  ω    102.00 144.00   1.00   10.00    --  108.00 -89.00-120.00   42
 11  ω     71.00 157.00   1.00   10.00    --  108.00 -89.00-150.00   86
 12  ω     62.00 112.00   1.00   10.00    --  108.00-104.00  30.00   50
 13  ω     30.00  68.00   1.00   10.00    --  108.00  21.00  90.00   38
 14  ω     31.00 136.00   1.00    5.00    --   66.78  63.00 -30.00  105
 15  ω     32.00  57.00   1.00   10.00    --  108.00 -89.00-150.00   25
 16  ω     22.00  79.00   1.00   10.00    --  108.00 -89.00-120.00   57
 17  ω     -7.00  90.00   1.00    5.00    --   66.78 -38.00-180.00   97
 18  ω    -10.00  82.00   1.00    1.50    --   25.57  57.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0132477000
_diffrn_orient_matrix_UB_12      -0.0036125000
_diffrn_orient_matrix_UB_13      -0.0674584000
_diffrn_orient_matrix_UB_21      0.0278769000
_diffrn_orient_matrix_UB_22      0.1348560000
_diffrn_orient_matrix_UB_23      0.0004468000
_diffrn_orient_matrix_UB_31      0.1786395000
_diffrn_orient_matrix_UB_32      -0.0208720000
_diffrn_orient_matrix_UB_33      0.0145123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3565
_reflns_number_total             3781
_reflns_odcompleteness_completeness 97.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0545P)²+4.0830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups, All O(H,H) groups
2. Restrained distances
 N4-H4A
 0.85 with sigma of 0.01
 N3-H3A
 0.85 with sigma of 0.01
 C4-H4A
 1.893758 with sigma of 0.02
 C3-H3A
 1.914016 with sigma of 0.02
3.a Free rotating group:
 O1(H1E,H1F), O6(H6A,H6B), O7(H7A,H7B)
3.b Rotating group:
 O8(H8)
3.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), C2(H2C,H2D), C1(H1C,H1D), C18(H18A,H18B)
3.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C15(H15), C16(H16), C3(H3), C4(H4)
3.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.76203(4) 1.05047(3) 0.705664(16) 0.01919(14) Uani 1 d . . .
O4 O 0.5751(2) 0.72907(16) 0.66592(8) 0.0227(4) Uani 1 d . . .
O3 O 1.0877(2) 0.85967(16) 0.70539(8) 0.0242(4) Uani 1 d . . .
O2 O 0.8605(2) 0.89599(15) 0.64654(8) 0.0213(4) Uani 1 d . . .
O5 O 0.8096(2) 0.67820(16) 0.71588(7) 0.0221(4) Uani 1 d . . .
O1 O 0.6453(2) 1.23053(17) 0.75208(8) 0.0257(4) Uani 1 d . . .
H1E H 0.5819 1.2256 0.7778 0.039 Uiso 1 d . . G
H1F H 0.7256 1.2704 0.7665 0.039 Uiso 1 d . . G
O6 O 0.7179(2) 0.55696(18) 0.80891(9) 0.0318(5) Uani 1 d . . .
H6A H 0.6836 0.5554 0.8426 0.048 Uiso 1 d . . G
H6B H 0.7729 0.4954 0.8052 0.048 Uiso 1 d . . G
N4 N 0.9125(3) 1.1707(2) 0.67843(12) 0.0268(5) Uani 1 d . . D
H4A H 0.996(2) 1.138(3) 0.6700(11) 0.040 Uiso 1 d . . DR
N2 N 0.9054(2) 1.00244(19) 0.78004(9) 0.0211(4) Uani 1 d . . .
H2A H 0.9913 0.9662 0.7698 0.025 Uiso 1 calc . . R
H2B H 0.9370 1.0672 0.8017 0.025 Uiso 1 calc . . R
O7 O 0.5031(3) 0.1289(2) 0.43574(12) 0.0468(6) Uani 1 d . . .
H7A H 0.4709 0.1728 0.4060 0.070 Uiso 1 d . . G
H7B H 0.4332 0.1255 0.4591 0.070 Uiso 1 d . . G
N3 N 0.6177(3) 1.0996(2) 0.63233(12) 0.0306(5) Uani 1 d . . D
H3A H 0.533(2) 1.130(2) 0.6414(16) 0.046 Uiso 1 d . . DR
N1 N 0.6022(3) 0.95165(19) 0.73940(10) 0.0232(5) Uani 1 d . . .
H1A H 0.5060 0.9841 0.7306 0.028 Uiso 1 calc . . R
H1B H 0.5999 0.8782 0.7237 0.028 Uiso 1 calc . . R
C7 C 0.9122(3) 0.6523(2) 0.59358(10) 0.0147(5) Uani 1 d . . .
C6 C 1.0216(3) 0.7405(2) 0.61872(10) 0.0172(5) Uani 1 d . . .
C13 C 0.8917(3) 0.4132(2) 0.47147(10) 0.0156(5) Uani 1 d . . .
C5 C 0.9839(3) 0.8386(2) 0.66065(11) 0.0182(5) Uani 1 d . . .
C8 C 0.7610(3) 0.6360(2) 0.61236(10) 0.0168(5) Uani 1 d . . .
C12 C 0.8468(3) 0.4917(2) 0.51869(10) 0.0148(5) Uani 1 d . . .
C9 C 0.7132(3) 0.6881(2) 0.66912(11) 0.0179(5) Uani 1 d . . .
C11 C 0.6978(3) 0.4862(2) 0.53581(11) 0.0186(5) Uani 1 d . . .
H11 H 0.6235 0.4348 0.5160 0.022 Uiso 1 calc . . R
C14 C 1.0443(3) 0.4234(2) 0.45289(10) 0.0149(5) Uani 1 d . . .
C10 C 0.6573(3) 0.5569(2) 0.58244(11) 0.0193(5) Uani 1 d . . .
H10 H 0.5570 0.5501 0.5934 0.023 Uiso 1 calc . . R
C15 C 0.7894(3) 0.3284(2) 0.44447(11) 0.0207(5) Uani 1 d . . .
H15 H 0.6897 0.3212 0.4560 0.025 Uiso 1 calc . . R
C16 C 0.8329(3) 0.2533(2) 0.40017(11) 0.0210(5) Uani 1 d . . .
H16 H 0.7610 0.1974 0.3829 0.025 Uiso 1 calc . . R
O8 O 0.7077(5) 0.9688(3) 0.49548(16) 0.0807(11) Uani 1 d . . .
H8 H 0.6519 1.0093 0.4667 0.097 Uiso 1 d . . GR
C3 C 0.6951(7) 1.1889(4) 0.60051(19) 0.089(2) Uani 1 d . . D
H3 H 0.6499 1.2164 0.5632 0.107 Uiso 1 calc . . R
C2 C 0.6473(4) 0.9466(3) 0.80486(13) 0.0313(6) Uani 1 d . . .
H2C H 0.5893 0.8845 0.8220 0.038 Uiso 1 calc . . R
H2D H 0.6244 1.0215 0.8230 0.038 Uiso 1 calc . . R
C1 C 0.8214(4) 0.9214(3) 0.81613(13) 0.0312(6) Uani 1 d . . .
H1C H 0.8597 0.9320 0.8583 0.037 Uiso 1 calc . . R
H1D H 0.8409 0.8400 0.8055 0.037 Uiso 1 calc . . R
C17 C 0.7753(6) 0.7890(4) 0.4471(2) 0.0699(13) Uani 1 d . . .
H17A H 0.7174 0.8027 0.4082 0.105 Uiso 1 calc . . GR
H17B H 0.7088 0.7499 0.4720 0.105 Uiso 1 calc . . GR
H17C H 0.8650 0.7401 0.4434 0.105 Uiso 1 calc . . GR
C18 C 0.8294(5) 0.9051(4) 0.4749(2) 0.0633(11) Uani 1 d . . .
H18A H 0.9115 0.8906 0.5081 0.076 Uiso 1 calc . . R
H18B H 0.8742 0.9525 0.4455 0.076 Uiso 1 calc . . R
C4 C 0.8343(5) 1.2308(7) 0.6267(3) 0.131(3) Uani 1 d . . D
H4 H 0.8790 1.2975 0.6116 0.157 Uiso 1 calc . . R
H3B H 0.591(6) 1.051(4) 0.612(2) 0.061(15) Uiso 1 d . . .
H4B H 0.930(6) 1.221(5) 0.705(2) 0.079(17) Uiso 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
Cu1 O2 2.4156(17) . ?
Cu1 N4 2.025(2) . ?
Cu1 N2 2.014(2) . ?
Cu1 N3 2.003(2) . ?
Cu1 N1 1.997(2) . ?
O4 C9 1.265(3) . ?
O3 C5 1.273(3) . ?
O2 C5 1.245(3) . ?
O5 C9 1.253(3) . ?
N4 C4 1.434(5) . ?
N2 C1 1.476(4) . ?
N3 C3 1.450(5) . ?
N1 C2 1.474(4) . ?
C7 C6 1.431(3) . ?
C7 C8 1.430(3) . ?
C7 C14 1.439(3) 3_766 ?
C6 C5 1.519(3) . ?
C6 C16 1.374(4) 3_766 ?
C13 C12 1.475(3) . ?
C13 C14 1.433(3) . ?
C13 C15 1.383(4) . ?
C8 C9 1.514(3) . ?
C8 C10 1.371(4) . ?
C12 C11 1.386(3) . ?
C12 C14 1.428(3) 3_766 ?
C11 C10 1.400(3) . ?
C14 C7 1.439(3) 3_766 ?
C14 C12 1.428(3) 3_766 ?
C15 C16 1.398(4) . ?
C16 C6 1.374(4) 3_766 ?
O8 C18 1.398(5) . ?
C3 C4 1.344(7) . ?
C2 C1 1.508(4) . ?
C17 C18 1.497(7) . ?

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
N4 Cu1 O2 91.81(9) . . ?
N2 Cu1 O2 92.55(7) . . ?
N2 Cu1 N4 95.16(9) . . ?
N3 Cu1 O2 88.17(9) . . ?
N3 Cu1 N4 85.00(11) . . ?
N3 Cu1 N2 179.25(10) . . ?
N1 Cu1 O2 96.69(8) . . ?
N1 Cu1 N4 171.50(10) . . ?
N1 Cu1 N2 84.63(9) . . ?
N1 Cu1 N3 95.10(10) . . ?
C5 O2 Cu1 125.71(15) . . ?
C4 N4 Cu1 108.4(2) . . ?
C1 N2 Cu1 109.66(16) . . ?
C3 N3 Cu1 109.1(2) . . ?
C2 N1 Cu1 107.57(17) . . ?
C6 C7 C14 118.7(2) . 3_766 ?
C8 C7 C6 123.0(2) . . ?
C8 C7 C14 118.3(2) . 3_766 ?
C7 C6 C5 124.7(2) . . ?
C16 C6 C7 119.1(2) 3_766 . ?
C16 C6 C5 115.8(2) 3_766 . ?
C14 C13 C12 120.1(2) . . ?
C15 C13 C12 121.4(2) . . ?
C15 C13 C14 118.6(2) . . ?
O3 C5 C6 116.3(2) . . ?
O2 C5 O3 125.7(2) . . ?
O2 C5 C6 117.8(2) . . ?
C7 C8 C9 124.1(2) . . ?
C10 C8 C7 119.5(2) . . ?
C10 C8 C9 115.8(2) . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 C14 118.5(2) . 3_766 ?
C14 C12 C13 120.5(2) 3_766 . ?
O4 C9 C8 117.0(2) . . ?
O5 C9 O4 125.9(2) . . ?
O5 C9 C8 116.9(2) . . ?
C12 C11 C10 121.1(2) . . ?
C13 C14 C7 120.1(2) . 3_766 ?
C12 C14 C7 120.4(2) 3_766 3_766 ?
C12 C14 C13 119.4(2) 3_766 . ?
C8 C10 C11 121.9(2) . . ?
C13 C15 C16 121.2(2) . . ?
C6 C16 C15 122.2(2) 3_766 . ?
C4 C3 N3 117.8(3) . . ?
N1 C2 C1 107.2(2) . . ?
N2 C1 C2 109.7(2) . . ?
O8 C18 C17 112.7(4) . . ?
C3 C4 N4 118.7(4) . . ?

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
O1 H1E O4 0.85 1.97 2.818(2) 174.2 2_656
O1 H1F O3 0.85 1.93 2.774(3) 176.4 2_756
O6 H6B O3 0.85 1.98 2.827(3) 175.9 2_746
O7 H7A O4 0.85 1.96 2.801(3) 172.2 3_666
O7 H7B O8 0.85 1.99 2.766(4) 150.4 3_666
O8 H8 O7 0.88 1.92 2.742(4) 154.1 1_565

_olex2_date_sample_data_collection 2014-06-26
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.779
