# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1000241'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;
_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C15 H14 O6'
_chemical_formula_sum            'C15 H14 O6'
_chemical_formula_weight         290.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   3.8397(19)
_cell_length_b                   16.676(8)
_cell_length_c                   20.455(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.894(10)
_cell_angle_gamma                90
_cell_volume                     1306.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.692868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.1102 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.6929.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         1.577
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1938
_reflns_number_total             2568
_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 v6.28A (Bruker, 2002)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2568
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.130
_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)+(0.0470P)²+1.1333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.8 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C12(H12), C15(H15)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O2 O 0.4923(8) 0.78412(15) 0.75960(13) 0.0354(7) Uani 1 1 d . . . . .
H2 H 0.5001 0.7695 0.7215 0.053 Uiso 1 1 calc GR . . . .
O4 O 0.7961(7) 0.50155(15) 1.11464(13) 0.0346(7) Uani 1 1 d . . . . .
C3 C 0.5460(9) 0.7395(2) 0.86800(18) 0.0216(8) Uani 1 1 d . . . . .
O6 O 0.0916(8) 0.90923(15) 1.02897(13) 0.0354(7) Uani 1 1 d . . . . .
O1 O 0.6998(8) 0.70960(16) 0.66632(13) 0.0364(7) Uani 1 1 d . . . . .
O3 O 0.8047(8) 0.56770(15) 1.00374(13) 0.0341(7) Uani 1 1 d . . . . .
H3 H 0.8275 0.5322 1.0315 0.051 Uiso 1 1 calc GR . . . .
O5 O 0.1621(9) 0.95555(16) 0.92938(15) 0.0413(8) Uani 1 1 d D . . . .
C8 C 0.7781(9) 0.6626(2) 0.77338(18) 0.0242(8) Uani 1 1 d . . . . .
H8 H 0.8670 0.6229 0.8018 0.029 Uiso 1 1 calc R . . . .
C9 C 0.3388(9) 0.8236(2) 0.95250(18) 0.0217(8) Uani 1 1 d . . . . .
C10 C 0.6201(9) 0.6808(2) 0.91437(18) 0.0221(8) Uani 1 1 d . . . . .
H10 H 0.7152 0.6324 0.9016 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4104(9) 0.7644(2) 0.99852(18) 0.0226(8) Uani 1 1 d . . . . .
H11 H 0.3616 0.7728 1.0419 0.027 Uiso 1 1 calc R . . . .
C12 C 0.4060(9) 0.8116(2) 0.88782(19) 0.0246(8) Uani 1 1 d . . . . .
H12 H 0.3573 0.8521 0.8573 0.030 Uiso 1 1 calc R . . . .
C13 C 0.6316(10) 0.5639(2) 1.13323(18) 0.0257(8) Uani 1 1 d . . . . .
C14 C 0.5558(9) 0.6922(2) 0.97993(18) 0.0234(8) Uani 1 1 d . . . . .
C15 C 0.5572(9) 0.6284(2) 1.09196(19) 0.0250(8) Uani 1 1 d . . . . .
H15 H 0.4472 0.6733 1.1079 0.030 Uiso 1 1 calc R . . . .
C16 C 0.6440(9) 0.6271(2) 1.02705(18) 0.0238(8) Uani 1 1 d . . . . .
C17 C 0.6064(9) 0.7284(2) 0.79780(18) 0.0231(8) Uani 1 1 d . . . . .
C18 C 0.1894(9) 0.9010(2) 0.97297(18) 0.0222(8) Uani 1 1 d . . . . .
C19 C 0.5254(11) 0.5633(2) 1.20185(19) 0.0324(9) Uani 1 1 d . . . . .
H19A H 0.7280 0.5699 1.2315 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.4148 0.5131 1.2105 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.3648 0.6064 1.2078 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.8169(9) 0.6561(2) 0.70679(18) 0.0257(9) Uani 1 1 d . . . . .
C21 C 0.9859(11) 0.5854(2) 0.67760(19) 0.0352(10) Uani 1 1 d . . . . .
H21A H 1.1125 0.6025 0.6412 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.8101 0.5474 0.6628 0.053 Uiso 1 1 calc GR . . . .
H21C H 1.1439 0.5608 0.7100 0.053 Uiso 1 1 calc GR . . . .
H5 H 0.094(17) 0.998(2) 0.944(3) 0.12(3) Uiso 1 1 d 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
O2 C17 1.273(4) . ?
O4 C13 1.288(4) . ?
C3 C10 1.379(5) . ?
C3 C12 1.389(5) . ?
C3 C17 1.482(5) . ?
O6 C18 1.237(4) . ?
O1 C20 1.277(4) . ?
O3 C16 1.276(4) . ?
O5 C18 1.272(4) . ?
C8 C17 1.390(5) . ?
C8 C20 1.385(5) . ?
C9 C11 1.378(5) . ?
C9 C12 1.380(5) . ?
C9 C18 1.485(5) . ?
C10 C14 1.393(5) . ?
C11 C14 1.391(5) . ?
C13 C15 1.384(5) . ?
C13 C19 1.488(5) . ?
C14 C16 1.476(5) . ?
C15 C16 1.391(5) . ?
C20 C21 1.490(5) . ?

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
C10 C3 C12 118.7(3) . . ?
C10 C3 C17 122.6(3) . . ?
C12 C3 C17 118.7(3) . . ?
C20 C8 C17 120.0(3) . . ?
C11 C9 C12 120.6(3) . . ?
C11 C9 C18 119.5(3) . . ?
C12 C9 C18 119.8(3) . . ?
C3 C10 C14 121.6(3) . . ?
C9 C11 C14 119.9(3) . . ?
C9 C12 C3 120.4(3) . . ?
O4 C13 C15 122.1(4) . . ?
O4 C13 C19 116.4(3) . . ?
C15 C13 C19 121.5(3) . . ?
C10 C14 C16 118.7(3) . . ?
C11 C14 C10 118.8(3) . . ?
C11 C14 C16 122.5(3) . . ?
C13 C15 C16 121.2(3) . . ?
O3 C16 C14 115.0(3) . . ?
O3 C16 C15 121.5(3) . . ?
C15 C16 C14 123.5(3) . . ?
O2 C17 C3 115.7(3) . . ?
O2 C17 C8 120.5(3) . . ?
C8 C17 C3 123.8(3) . . ?
O6 C18 O5 123.7(3) . . ?
O6 C18 C9 120.3(3) . . ?
O5 C18 C9 116.0(3) . . ?
O1 C20 C8 121.8(3) . . ?
O1 C20 C21 115.9(3) . . ?
C8 C20 C21 122.3(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_p1_sq
_database_code_depnum_ccdc_archive 'CCDC 1000242'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;
_audit_creation_date             2016-07-09
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.05.11 svn.r3296 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 Fe2 O18, 4(H2 O), 4(C4 H8 O), C5 H5 N'
_chemical_formula_sum            'C65 H81 Fe2 N O26 '
_chemical_formula_weight         1416.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2812(2)
_cell_length_b                   16.2445(2)
_cell_length_c                   18.4229(3)
_cell_angle_alpha                111.6570(10)
_cell_angle_beta                 101.8720(10)
_cell_angle_gamma                108.4520(10)
_cell_volume                     3506.82(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.547
_cell_measurement_theta_min      3.587
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.33698
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.808
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12783
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        58.783
_diffrn_reflns_theta_max         58.783
_diffrn_reflns_theta_min         3.587
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6851
_reflns_number_total             8084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     615
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+2.4208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 O008, C00Z
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O00D, C01D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C00M, C013
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Free rotating group:
 O00H(H00A,H00B), O018(H01Z,H)
4.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W), C013(H013),
 C019(H019), C01A(H01A), C01C(H01C), C01F(H01F), C01G(H01G), C01I(H01I),
 C01J(H01J), C01K(H01K), C01N(H01N)
4.c Idealised Me refined as rotating group:
 C01L(H01B,H01D,H01E), C01R(H01H,H01L,H01M), C01S(H01O,H01P,H01Q), C01T(H01R,
 H01S,H01T), C01U(H01U,H01V,H01W), C01V(H01X,H01Y,HA)
4.d Idealised tetrahedral OH refined as rotating group:
 O00F(H00F), O00L(H00L), O00N(H00N)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.47143(4) 0.22391(4) 0.61529(3) 0.03782(16) Uani 1 1 d . U . . .
Fe02 Fe 1.03207(4) 0.32954(4) 0.79272(3) 0.03921(17) Uani 1 1 d . U . . .
O003 O 0.52517(16) 0.16704(16) 0.68425(14) 0.0389(5) Uani 1 1 d . U . . .
O004 O 0.35694(17) 0.10599(18) 0.51381(16) 0.0475(6) Uani 1 1 d . U . . .
O005 O 0.59347(18) 0.35124(17) 0.70051(15) 0.0450(6) Uani 1 1 d . U . . .
O006 O 0.97909(18) 0.42938(17) 0.79364(16) 0.0445(6) Uani 1 1 d . U . . .
O007 O 0.93266(17) 0.24518(17) 0.67415(15) 0.0457(6) Uani 1 1 d . U . . .
O008 O 0.36806(18) 0.22896(19) 0.67420(16) 0.0482(6) Uani 1 1 d . U . . .
O009 O 1.07811(18) 0.23280(19) 0.81206(16) 0.0501(6) Uani 1 1 d . U . . .
O00A O 0.56971(18) 0.20083(18) 0.55710(15) 0.0471(6) Uani 1 1 d . U . . .
O00B O 1.14397(17) 0.36608(19) 0.74549(16) 0.0502(6) Uani 1 1 d . U . . .
O00C O 0.91084(17) 0.27601(17) 0.82591(15) 0.0446(6) Uani 1 1 d . U . . .
O00D O 0.42299(19) 0.30281(18) 0.56733(16) 0.0513(6) Uani 1 1 d . U . . .
O00E O 1.13829(19) 0.4316(2) 0.90668(17) 0.0526(6) Uani 1 1 d . U . . .
O00F O 0.6761(2) 0.0204(2) 0.23635(17) 0.0649(8) Uani 1 1 d . U . . .
H00F H 0.6884 0.0000 0.1920 0.097 Uiso 1 1 calc GR . . . .
O00G O 0.6809(2) 0.0281(2) 0.98944(19) 0.0659(8) Uani 1 1 d . U . . .
O00H O 0.3206(3) 0.0697(3) 0.91151(18) 0.0758(9) Uani 1 1 d . U . . .
H00A H 0.3405 0.0472 0.9451 0.114 Uiso 1 1 d G . . . .
H00B H 0.3323 0.1303 0.9409 0.114 Uiso 1 1 d G . . . .
O00I O 0.9784(2) 0.84244(19) 0.9533(2) 0.0762(9) Uani 1 1 d . U . . .
C00J C 0.6016(2) 0.1646(2) 0.8086(2) 0.0353(8) Uani 1 1 d . U . . .
C00K C 0.7793(2) 0.1770(2) 0.8525(2) 0.0361(8) Uani 1 1 d . U . . .
O00L O 0.5325(2) 0.0459(3) 0.9635(2) 0.0910(12) Uani 1 1 d . U . . .
H00L H 0.5301 0.0387 1.0060 0.137 Uiso 1 1 calc GR . . . .
C00M C 0.8861(2) 0.2074(2) 0.8460(2) 0.0364(8) Uani 1 1 d . U . . .
O00N O 0.8063(2) 0.8030(2) 0.9031(3) 0.0878(11) Uani 1 1 d . U . . .
H00N H 0.8266 0.8631 0.9343 0.132 Uiso 1 1 calc GR . . . .
C00O C 0.5226(2) 0.1824(2) 0.7570(2) 0.0367(8) Uani 1 1 d . U . . .
C00P C 0.7021(2) 0.1901(2) 0.8047(2) 0.0345(8) Uani 1 1 d . U . . .
H00P H 0.7184 0.2171 0.7686 0.041 Uiso 1 1 calc R . . . .
C00Q C 0.6531(3) 0.1075(3) 0.9071(2) 0.0427(9) Uani 1 1 d . U . . .
C00R C 0.5786(3) 0.1246(3) 0.8608(2) 0.0424(9) Uani 1 1 d . U . . .
H00R H 0.5106 0.1085 0.8650 0.051 Uiso 1 1 calc R . . . .
C00S C 0.5546(3) 0.1293(3) 0.4888(2) 0.0410(8) Uani 1 1 d . U . . .
C00T C 0.7482(3) 0.1835(3) 0.5411(2) 0.0451(9) Uani 1 1 d . U . . .
H00T H 0.7475 0.2155 0.5956 0.054 Uiso 1 1 calc R . . . .
C00U C 0.6534(3) 0.1314(3) 0.4730(2) 0.0431(8) Uani 1 1 d . U . . .
C00V C 0.7537(3) 0.1341(3) 0.9029(2) 0.0429(9) Uani 1 1 d . U . . .
H00V H 0.8053 0.1230 0.9347 0.052 Uiso 1 1 calc R . . . .
C00W C 0.8084(3) 0.4782(3) 0.7837(2) 0.0464(9) Uani 1 1 d . U . . .
H00W H 0.7915 0.4103 0.7546 0.056 Uiso 1 1 calc R . . . .
C00X C 0.8445(3) 0.1905(3) 0.5322(2) 0.0474(9) Uani 1 1 d . U . . .
C00Y C 0.6234(3) 0.4366(3) 0.7046(2) 0.0442(9) Uani 1 1 d . U . . .
C00Z C 0.3790(3) 0.2338(3) 0.7461(2) 0.0471(9) Uani 1 1 d . U . . .
C010 C 0.9894(3) 0.5040(3) 0.8578(3) 0.0456(9) Uani 1 1 d . U . . .
C011 C 0.9105(3) 0.5432(3) 0.8415(2) 0.0473(9) Uani 1 1 d . U . . .
C012 C 1.0421(3) 0.1759(3) 0.8415(2) 0.0462(9) Uani 1 1 d . U . . .
C013 C 0.9487(3) 0.1608(3) 0.8577(2) 0.0489(10) Uani 1 1 d . U . . .
H013 H 0.9267 0.1150 0.8782 0.059 Uiso 1 1 calc R . . . .
C014 C 0.3614(3) 0.0495(3) 0.4453(2) 0.0424(8) Uani 1 1 d . U . . .
C015 C 0.9433(3) 0.2465(3) 0.6073(2) 0.0451(9) Uani 1 1 d . U . . .
C016 C 0.7307(3) 0.5097(3) 0.7674(2) 0.0466(9) Uani 1 1 d . U . . .
C017 C 1.1342(3) 0.3512(3) 0.6710(3) 0.0526(10) Uani 1 1 d . U . . .
O018 O 0.8476(3) -0.0168(2) 0.9712(3) 0.1148(16) Uani 1 1 d . U . . .
H01Z H 0.7982 -0.0002 0.9830 0.172 Uiso 1 1 d G . . . .
H H 0.9094 0.0325 1.0030 0.172 Uiso 1 1 d G . . . .
C019 C 0.4558(3) 0.0559(3) 0.4328(2) 0.0521(10) Uani 1 1 d . U . . .
H019 H 0.4521 0.0067 0.3826 0.063 Uiso 1 1 calc R . . . .
C01A C 0.4556(3) 0.2156(3) 0.7896(2) 0.0476(9) Uani 1 1 d . U . . .
H01A H 0.4619 0.2268 0.8452 0.057 Uiso 1 1 calc R . . . .
C01B C 0.7496(3) 0.0902(3) 0.3824(2) 0.0524(10) Uani 1 1 d . U . . .
C01C C 1.0650(3) 0.5453(3) 0.9366(3) 0.0583(10) Uani 1 1 d . U . . .
H01C H 1.0676 0.6016 0.9799 0.070 Uiso 1 1 calc R . . . .
C01D C 0.4664(3) 0.3933(3) 0.5886(2) 0.0482(9) Uani 1 1 d . U . . .
O01E O 0.8279(3) 0.0203(4) 0.2908(2) 0.1356(19) Uani 1 1 d . U . . .
C01F C 0.6551(3) 0.0848(3) 0.3930(2) 0.0480(9) Uani 1 1 d . U . . .
H01F H 0.5909 0.0492 0.3454 0.058 Uiso 1 1 calc R . . . .
C01G C 0.9344(3) 0.6420(3) 0.8835(3) 0.0533(10) Uani 1 1 d . U . . .
H01G H 1.0035 0.6874 0.9237 0.064 Uiso 1 1 calc R . . . .
C01H C 0.8580(3) 0.6754(3) 0.8671(3) 0.0534(10) Uani 1 1 d . U . . .
C01I C 0.7565(3) 0.6095(3) 0.8089(3) 0.0538(10) Uani 1 1 d . U . . .
H01I H 0.7046 0.6324 0.7973 0.065 Uiso 1 1 calc R . . . .
C01J C 1.0391(3) 0.2968(3) 0.6038(3) 0.0606(11) Uani 1 1 d . U . . .
H01J H 1.0394 0.2935 0.5513 0.073 Uiso 1 1 calc R . . . .
C01K C 0.5626(3) 0.4603(3) 0.6539(3) 0.0577(10) Uani 1 1 d . U . . .
H01K H 0.5884 0.5268 0.6646 0.069 Uiso 1 1 calc R . . . .
C01L C 0.2578(3) -0.0236(3) 0.3767(3) 0.0619(11) Uani 1 1 d . U . . .
H01B H 0.2068 -0.0480 0.4005 0.093 Uiso 1 1 calc GR . . . .
H01D H 0.2670 -0.0785 0.3382 0.093 Uiso 1 1 calc GR . . . .
H01E H 0.2314 0.0075 0.3460 0.093 Uiso 1 1 calc GR . . . .
C01M C 0.7555(3) 0.0405(4) 0.2989(3) 0.0663(12) Uani 1 1 d . U . . .
C01N C 0.8445(3) 0.1438(3) 0.4517(3) 0.0561(10) Uani 1 1 d . U . . .
H01N H 0.9094 0.1484 0.4440 0.067 Uiso 1 1 calc R . . . .
C01O C 0.6230(3) 0.0572(3) 0.9582(3) 0.0526(10) Uani 1 1 d . U . . .
C01P C 0.8877(3) 0.7819(3) 0.9117(3) 0.0600(11) Uani 1 1 d . U . . .
C01Q C 1.1379(3) 0.5095(3) 0.9567(3) 0.0519(10) Uani 1 1 d . U . . .
C01R C 0.3043(4) 0.2608(4) 0.7857(3) 0.0806(15) Uani 1 1 d . U . . .
H01H H 0.3111 0.3253 0.7920 0.121 Uiso 1 1 calc GR . . . .
H01L H 0.3215 0.2633 0.8410 0.121 Uiso 1 1 calc GR . . . .
H01M H 0.2313 0.2115 0.7500 0.121 Uiso 1 1 calc GR . . . .
C01S C 0.4087(3) 0.4269(3) 0.5363(3) 0.0691(13) Uani 1 1 d . U . . .
H01O H 0.4126 0.4009 0.4804 0.104 Uiso 1 1 calc GR . . . .
H01P H 0.4415 0.4988 0.5632 0.104 Uiso 1 1 calc GR . . . .
H01Q H 0.3342 0.4029 0.5312 0.104 Uiso 1 1 calc GR . . . .
C01T C 1.1058(4) 0.1235(4) 0.8588(3) 0.0790(15) Uani 1 1 d . U . . .
H01R H 1.1207 0.0912 0.8089 0.118 Uiso 1 1 calc GR . . . .
H01S H 1.0658 0.0741 0.8728 0.118 Uiso 1 1 calc GR . . . .
H01T H 1.1728 0.1707 0.9060 0.118 Uiso 1 1 calc GR . . . .
C01U C 1.2356(3) 0.3988(4) 0.6590(3) 0.0853(16) Uani 1 1 d . U . . .
H01U H 1.2901 0.4502 0.7135 0.128 Uiso 1 1 calc GR . . . .
H01V H 1.2222 0.4277 0.6221 0.128 Uiso 1 1 calc GR . . . .
H01W H 1.2601 0.3491 0.6336 0.128 Uiso 1 1 calc GR . . . .
C01V C 1.2221(4) 0.5644(4) 1.0434(3) 0.0806(14) Uani 1 1 d . U . . .
H01X H 1.2361 0.5175 1.0601 0.121 Uiso 1 1 calc GR . . . .
H01Y H 1.1977 0.6031 1.0832 0.121 Uiso 1 1 calc GR . . . .
HA H 1.2874 0.6083 1.0432 0.121 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
Fe01 O003 1.993(2) . ?
Fe01 O004 1.989(2) . ?
Fe01 O005 1.994(2) . ?
Fe01 O008 2.008(2) . ?
Fe01 O00A 1.979(2) . ?
Fe01 O00D 2.012(2) . ?
Fe02 O006 1.991(2) . ?
Fe02 O007 1.987(2) . ?
Fe02 O009 2.000(2) . ?
Fe02 O00B 2.004(2) . ?
Fe02 O00C 2.001(2) . ?
Fe02 O00E 1.997(3) . ?
O003 C00O 1.279(4) . ?
O004 C014 1.286(4) . ?
O005 C00Y 1.282(4) . ?
O006 C010 1.282(4) . ?
O007 C015 1.278(4) . ?
O008 C00Z 1.271(4) . ?
O009 C012 1.264(4) . ?
O00A C00S 1.276(4) . ?
O00B C017 1.271(4) . ?
O00C C00M 1.269(4) . ?
O00D C01D 1.264(4) . ?
O00E C01Q 1.263(5) . ?
O00F H00F 0.8400 . ?
O00F C01M 1.293(5) . ?
O00G C01O 1.221(4) . ?
O00H H00A 0.8702 . ?
O00H H00B 0.8698 . ?
O00I C01P 1.209(5) . ?
C00J C00O 1.494(5) . ?
C00J C00P 1.388(4) . ?
C00J C00R 1.381(4) . ?
C00K C00M 1.492(4) . ?
C00K C00P 1.386(4) . ?
C00K C00V 1.392(4) . ?
O00L H00L 0.8400 . ?
O00L C01O 1.276(4) . ?
C00M C013 1.375(5) . ?
O00N H00N 0.8400 . ?
O00N C01P 1.308(5) . ?
C00O C01A 1.376(5) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.388(5) . ?
C00Q C00V 1.392(4) . ?
C00Q C01O 1.500(5) . ?
C00R H00R 0.9500 . ?
C00S C00U 1.492(5) . ?
C00S C019 1.380(5) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.384(5) . ?
C00T C00X 1.392(5) . ?
C00U C01F 1.396(5) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C011 1.389(5) . ?
C00W C016 1.386(5) . ?
C00X C015 1.480(5) . ?
C00X C01N 1.395(5) . ?
C00Y C016 1.483(5) . ?
C00Y C01K 1.386(5) . ?
C00Z C01A 1.395(5) . ?
C00Z C01R 1.498(5) . ?
C010 C011 1.491(5) . ?
C010 C01C 1.379(5) . ?
C011 C01G 1.386(5) . ?
C012 C013 1.391(5) . ?
C012 C01T 1.493(5) . ?
C013 H013 0.9500 . ?
C014 C019 1.392(5) . ?
C014 C01L 1.486(5) . ?
C015 C01J 1.383(5) . ?
C016 C01I 1.392(5) . ?
C017 C01J 1.378(5) . ?
C017 C01U 1.514(5) . ?
O018 H01Z 0.8702 . ?
O018 H 0.8699 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B C01F 1.383(5) . ?
C01B C01M 1.484(6) . ?
C01B C01N 1.395(5) . ?
C01C H01C 0.9500 . ?
C01C C01Q 1.394(6) . ?
C01D C01K 1.389(5) . ?
C01D C01S 1.500(5) . ?
O01E C01M 1.199(5) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01H 1.391(5) . ?
C01H C01I 1.389(5) . ?
C01H C01P 1.480(5) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01B 0.9800 . ?
C01L H01D 0.9800 . ?
C01L H01E 0.9800 . ?
C01N H01N 0.9500 . ?
C01Q C01V 1.507(6) . ?
C01R H01H 0.9800 . ?
C01R H01L 0.9800 . ?
C01R H01M 0.9800 . ?
C01S H01O 0.9800 . ?
C01S H01P 0.9800 . ?
C01S H01Q 0.9800 . ?
C01T H01R 0.9800 . ?
C01T H01S 0.9800 . ?
C01T H01T 0.9800 . ?
C01U H01U 0.9800 . ?
C01U H01V 0.9800 . ?
C01U H01W 0.9800 . ?
C01V H01X 0.9800 . ?
C01V H01Y 0.9800 . ?
C01V HA 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Fe01 O005 85.81(9) . . ?
O003 Fe01 O008 86.21(9) . . ?
O003 Fe01 O00D 168.83(10) . . ?
O004 Fe01 O003 102.98(10) . . ?
O004 Fe01 O005 168.42(10) . . ?
O004 Fe01 O008 90.06(10) . . ?
O004 Fe01 O00D 86.15(10) . . ?
O005 Fe01 O008 98.13(10) . . ?
O005 Fe01 O00D 86.05(10) . . ?
O008 Fe01 O00D 87.39(10) . . ?
O00A Fe01 O003 87.45(10) . . ?
O00A Fe01 O004 86.40(10) . . ?
O00A Fe01 O005 86.48(10) . . ?
O00A Fe01 O008 171.86(10) . . ?
O00A Fe01 O00D 99.66(10) . . ?
O006 Fe02 O009 168.65(10) . . ?
O006 Fe02 O00B 98.11(10) . . ?
O006 Fe02 O00C 85.24(9) . . ?
O006 Fe02 O00E 86.39(11) . . ?
O007 Fe02 O006 87.16(10) . . ?
O007 Fe02 O009 99.65(11) . . ?
O007 Fe02 O00B 85.95(10) . . ?
O007 Fe02 O00C 87.40(10) . . ?
O007 Fe02 O00E 170.74(10) . . ?
O009 Fe02 O00B 91.47(10) . . ?
O009 Fe02 O00C 86.01(9) . . ?
O00C Fe02 O00B 172.39(11) . . ?
O00E Fe02 O009 87.80(11) . . ?
O00E Fe02 O00B 88.40(11) . . ?
O00E Fe02 O00C 98.67(10) . . ?
C00O O003 Fe01 126.3(2) . . ?
C014 O004 Fe01 130.2(2) . . ?
C00Y O005 Fe01 130.5(2) . . ?
C010 O006 Fe02 127.6(2) . . ?
C015 O007 Fe02 129.7(2) . . ?
C00Z O008 Fe01 127.2(2) . . ?
C012 O009 Fe02 130.6(2) . . ?
C00S O00A Fe01 130.9(2) . . ?
C017 O00B Fe02 129.6(2) . . ?
C00M O00C Fe02 130.4(2) . . ?
C01D O00D Fe01 130.3(2) . . ?
C01Q O00E Fe02 129.1(3) . . ?
C01M O00F H00F 109.5 . . ?
H00A O00H H00B 109.5 . . ?
C00P C00J C00O 118.7(3) . . ?
C00R C00J C00O 122.4(3) . . ?
C00R C00J C00P 118.9(3) . . ?
C00P C00K C00M 118.4(3) . . ?
C00P C00K C00V 118.9(3) . . ?
C00V C00K C00M 122.7(3) . . ?
C01O O00L H00L 109.5 . . ?
O00C C00M C00K 114.4(3) . . ?
O00C C00M C013 124.1(3) . . ?
C013 C00M C00K 121.5(3) . . ?
C01P O00N H00N 109.5 . . ?
O003 C00O C00J 115.5(3) . . ?
O003 C00O C01A 124.7(3) . . ?
C01A C00O C00J 119.8(3) . . ?
C00J C00P H00P 119.3 . . ?
C00K C00P C00J 121.3(3) . . ?
C00K C00P H00P 119.3 . . ?
C00R C00Q C00V 119.2(3) . . ?
C00R C00Q C01O 119.8(3) . . ?
C00V C00Q C01O 121.0(3) . . ?
C00J C00R C00Q 121.1(3) . . ?
C00J C00R H00R 119.4 . . ?
C00Q C00R H00R 119.4 . . ?
O00A C00S C00U 114.4(3) . . ?
O00A C00S C019 123.9(3) . . ?
C019 C00S C00U 121.7(3) . . ?
C00U C00T H00T 118.9 . . ?
C00U C00T C00X 122.1(3) . . ?
C00X C00T H00T 118.9 . . ?
C00T C00U C00S 118.1(3) . . ?
C00T C00U C01F 118.6(3) . . ?
C01F C00U C00S 123.3(3) . . ?
C00K C00V H00V 119.8 . . ?
C00Q C00V C00K 120.5(3) . . ?
C00Q C00V H00V 119.8 . . ?
C011 C00W H00W 119.1 . . ?
C016 C00W H00W 119.1 . . ?
C016 C00W C011 121.8(3) . . ?
C00T C00X C015 119.8(3) . . ?
C00T C00X C01N 118.3(3) . . ?
C01N C00X C015 121.8(3) . . ?
O005 C00Y C016 115.1(3) . . ?
O005 C00Y C01K 123.6(3) . . ?
C01K C00Y C016 121.3(3) . . ?
O008 C00Z C01A 124.1(3) . . ?
O008 C00Z C01R 117.2(3) . . ?
C01A C00Z C01R 118.6(4) . . ?
O006 C010 C011 114.5(3) . . ?
O006 C010 C01C 124.2(4) . . ?
C01C C010 C011 121.3(4) . . ?
C00W C011 C010 119.0(3) . . ?
C01G C011 C00W 118.6(3) . . ?
C01G C011 C010 122.4(3) . . ?
O009 C012 C013 123.7(3) . . ?
O009 C012 C01T 116.1(3) . . ?
C013 C012 C01T 120.2(3) . . ?
C00M C013 C012 124.6(3) . . ?
C00M C013 H013 117.7 . . ?
C012 C013 H013 117.7 . . ?
O004 C014 C019 123.7(3) . . ?
O004 C014 C01L 116.0(3) . . ?
C019 C014 C01L 120.3(3) . . ?
O007 C015 C00X 115.2(3) . . ?
O007 C015 C01J 123.6(4) . . ?
C01J C015 C00X 121.2(3) . . ?
C00W C016 C00Y 119.1(3) . . ?
C00W C016 C01I 118.9(3) . . ?
C01I C016 C00Y 122.0(3) . . ?
O00B C017 C01J 124.1(3) . . ?
O00B C017 C01U 115.7(4) . . ?
C01J C017 C01U 120.2(4) . . ?
H01Z O018 H 109.5 . . ?
C00S C019 C014 124.0(3) . . ?
C00S C019 H019 118.0 . . ?
C014 C019 H019 118.0 . . ?
C00O C01A C00Z 123.9(3) . . ?
C00O C01A H01A 118.0 . . ?
C00Z C01A H01A 118.0 . . ?
C01F C01B C01M 122.7(4) . . ?
C01F C01B C01N 120.1(3) . . ?
C01N C01B C01M 117.2(3) . . ?
C010 C01C H01C 118.0 . . ?
C010 C01C C01Q 124.0(4) . . ?
C01Q C01C H01C 118.0 . . ?
O00D C01D C01K 124.6(3) . . ?
O00D C01D C01S 115.8(4) . . ?
C01K C01D C01S 119.7(3) . . ?
C00U C01F H01F 119.8 . . ?
C01B C01F C00U 120.5(3) . . ?
C01B C01F H01F 119.8 . . ?
C011 C01G H01G 119.7 . . ?
C011 C01G C01H 120.6(4) . . ?
C01H C01G H01G 119.7 . . ?
C01G C01H C01P 118.8(4) . . ?
C01I C01H C01G 120.0(3) . . ?
C01I C01H C01P 121.2(4) . . ?
C016 C01I H01I 120.0 . . ?
C01H C01I C016 120.1(4) . . ?
C01H C01I H01I 120.0 . . ?
C015 C01J H01J 117.7 . . ?
C017 C01J C015 124.7(4) . . ?
C017 C01J H01J 117.7 . . ?
C00Y C01K C01D 124.3(3) . . ?
C00Y C01K H01K 117.9 . . ?
C01D C01K H01K 117.9 . . ?
C014 C01L H01B 109.5 . . ?
C014 C01L H01D 109.5 . . ?
C014 C01L H01E 109.5 . . ?
H01B C01L H01D 109.5 . . ?
H01B C01L H01E 109.5 . . ?
H01D C01L H01E 109.5 . . ?
O00F C01M C01B 114.3(4) . . ?
O01E C01M O00F 123.3(4) . . ?
O01E C01M C01B 122.5(4) . . ?
C00X C01N C01B 120.3(3) . . ?
C00X C01N H01N 119.9 . . ?
C01B C01N H01N 119.9 . . ?
O00G C01O O00L 124.3(3) . . ?
O00G C01O C00Q 121.2(3) . . ?
O00L C01O C00Q 114.4(3) . . ?
O00I C01P O00N 123.9(4) . . ?
O00I C01P C01H 122.7(4) . . ?
O00N C01P C01H 113.4(4) . . ?
O00E C01Q C01C 124.2(4) . . ?
O00E C01Q C01V 116.2(4) . . ?
C01C C01Q C01V 119.7(4) . . ?
C00Z C01R H01H 109.5 . . ?
C00Z C01R H01L 109.5 . . ?
C00Z C01R H01M 109.5 . . ?
H01H C01R H01L 109.5 . . ?
H01H C01R H01M 109.5 . . ?
H01L C01R H01M 109.5 . . ?
C01D C01S H01O 109.5 . . ?
C01D C01S H01P 109.5 . . ?
C01D C01S H01Q 109.5 . . ?
H01O C01S H01P 109.5 . . ?
H01O C01S H01Q 109.5 . . ?
H01P C01S H01Q 109.5 . . ?
C012 C01T H01R 109.5 . . ?
C012 C01T H01S 109.5 . . ?
C012 C01T H01T 109.5 . . ?
H01R C01T H01S 109.5 . . ?
H01R C01T H01T 109.5 . . ?
H01S C01T H01T 109.5 . . ?
C017 C01U H01U 109.5 . . ?
C017 C01U H01V 109.5 . . ?
C017 C01U H01W 109.5 . . ?
H01U C01U H01V 109.5 . . ?
H01U C01U H01W 109.5 . . ?
H01V C01U H01W 109.5 . . ?
C01Q C01V H01X 109.5 . . ?
C01Q C01V H01Y 109.5 . . ?
C01Q C01V HA 109.5 . . ?
H01X C01V H01Y 109.5 . . ?
H01X C01V HA 109.5 . . ?
H01Y C01V HA 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (Version = 150616)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.125 0.243 0.477 1595 333 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
SQUEEZE removed 4 disordered tetrahyfrofuran, 
2 disordered water molecules and 0ne pyridine molecule per formula unit.
;

# start Validation Reply Form
_vrf_THETM01_p1_sq               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This is the practical limit of diffraction from these crystals
;
_vrf_PLAT029_p1_sq               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low
RESPONSE: This is the practical limit of diffraction from these crystals
;
_vrf_CHEMW03_p1_sq               
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: This is because 4 disordered tetrahyfrofuran, 
2 disordered water molecules and 0ne pyridine molecule were squeezed.
;
_vrf_PLAT417_p1_sq               
;
PROBLEM: Short Inter D-H..H-D       H00L   ..  H00L    ..       1.18 Ang.  
RESPONSE: This is because the disorder of the molecule.
;
_vrf_PLAT420_p1_sq               
;
PROBLEM: D-H Without Acceptor       O00H   --  H00B   ...     Please Check
RESPONSE: This is because the disorder of the water molecules.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_jd091_0m
_database_code_depnum_ccdc_archive 'CCDC 1000243'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;
_audit_creation_date             2016-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H41 Cd N3 O12, H2O'
_chemical_formula_sum            'C45 H43 Cd N3 O13'
_chemical_formula_weight         960.21
_chemical_melting_point          ?
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'
Cd Cd 0.1185 4.6533 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6126(2)
_cell_length_b                   13.5051(2)
_cell_length_c                   14.6564(3)
_cell_angle_alpha                73.5850(10)
_cell_angle_beta                 87.9210(10)
_cell_angle_gamma                71.4450(10)
_cell_volume                     2266.30(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7175
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.52
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.555
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33698
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9224
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        58.741
_diffrn_reflns_theta_max         58.741
_diffrn_reflns_theta_min         3.149
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5567
_reflns_number_total             5819
_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         1.045
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.091
_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)+(0.0729P)²+0.6065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O015(0.5) O01D(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00I(H00I), C00N(H00N), C00Q(H00Q), C00S(H00S),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C016(H016), C018(H018),
 C019(H019), C01B(H01D), C01G(H01K), C01H(H01L), C01I(H01M), C01J(H01N),
 C01K(H01O), C01M(H01S), C01N(H01T), C01O(H01U), C01P(H01V), C01Q(H01W),
 C01R(H01X)
3.b Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01E(H01E,H01F,H01G), C01F(H01H,H01I,H01J), C01L(H01P,
 H01Q,H01R)
3.c Idealised tetrahedral OH refined as rotating group:
 O006(H006), O008(H008), O009(H009), O00F(H00F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cd01 Cd 0.29261(2) 0.33794(2) 0.21313(2) 0.05487(12) Uani 1 1 d . . . . .
O002 O 0.2711(2) 0.1698(2) 0.2989(2) 0.0760(7) Uani 1 1 d . . . . .
O003 O 0.1712(3) 0.2449(2) 0.1635(2) 0.0807(8) Uani 1 1 d . . . . .
O004 O 0.4042(3) 0.4669(3) 0.2229(2) 0.0824(8) Uani 1 1 d . . . . .
O005 O 0.4164(2) 0.3163(3) 0.3354(2) 0.0791(7) Uani 1 1 d . . . . .
O006 O 0.7372(3) 0.3276(3) 0.6517(2) 0.0884(8) Uani 1 1 d . . . . .
H006 H 0.7432 0.2933 0.7082 0.133 Uiso 1 1 calc GR . . . .
N007 N 0.1415(2) 0.4290(2) 0.2936(2) 0.0615(7) Uani 1 1 d . . . . .
O008 O 0.0436(3) -0.1875(3) 0.5030(2) 0.1086(12) Uani 1 1 d . . . . .
H008 H 0.0592 -0.2299 0.5568 0.163 Uiso 1 1 calc GR . . . .
O009 O -0.0809(3) 0.0617(3) 0.0788(3) 0.0964(10) Uani 1 1 d . . . . .
H009 H -0.1243 0.0491 0.0468 0.145 Uiso 1 1 calc GR . . . .
O00A O 0.7191(3) 0.1920(3) 0.8001(2) 0.1024(10) Uani 1 1 d . . . . .
N00B N 0.4406(3) 0.2668(3) 0.1233(3) 0.0811(9) Uani 1 1 d . . . . .
C00C C 0.5617(3) 0.3530(3) 0.4504(3) 0.0612(9) Uani 1 1 d . . . . .
H00C H 0.5391 0.2917 0.4726 0.073 Uiso 1 1 calc R . . . .
N00D N 0.2104(3) 0.4782(3) 0.0759(2) 0.0710(8) Uani 1 1 d . . . . .
C00E C 0.1421(3) 0.0873(3) 0.2672(3) 0.0586(8) Uani 1 1 d . . . . .
O00F O 0.6557(4) 0.6773(3) 0.2601(3) 0.1015(10) Uani 1 1 d . . . . .
H00F H 0.6822 0.7274 0.2477 0.152 Uiso 1 1 calc GR . . . .
C00G C 0.0790(3) 0.0728(3) 0.1997(3) 0.0629(8) Uani 1 1 d . . . . .
H00G H 0.0712 0.1169 0.1372 0.075 Uiso 1 1 calc R . . . .
C00H C 0.0989(3) -0.0567(3) 0.3870(3) 0.0582(8) Uani 1 1 d . . . . .
C00I C 0.6622(3) 0.4661(3) 0.4744(3) 0.0610(8) Uani 1 1 d . . . . .
H00I H 0.7078 0.4815 0.5132 0.073 Uiso 1 1 calc R . . . .
C00J C 0.6311(3) 0.3736(3) 0.5088(3) 0.0585(8) Uani 1 1 d . . . . .
O00K O 0.1211(4) -0.2574(3) 0.6712(3) 0.1159(12) Uani 1 1 d . . . . .
C00L C 0.0271(3) -0.0070(3) 0.2242(3) 0.0619(9) Uani 1 1 d . . . . .
O00M O 0.7131(4) 0.8268(3) 0.2892(4) 0.1237(13) Uani 1 1 d . . . . .
C00N C 0.0377(3) -0.0710(3) 0.3175(3) 0.0632(9) Uani 1 1 d . . . . .
H00N H 0.0033 -0.1246 0.3341 0.076 Uiso 1 1 calc R . . . .
C00O C 0.1076(3) -0.1261(3) 0.4866(3) 0.0672(9) Uani 1 1 d . . . . .
C00P C 0.5251(3) 0.4223(3) 0.3594(3) 0.0607(8) Uani 1 1 d . . . . .
C00Q C 0.1520(3) 0.0223(3) 0.3606(3) 0.0606(8) Uani 1 1 d . . . . .
H00Q H 0.1946 0.0316 0.4061 0.073 Uiso 1 1 calc R . . . .
C00R C 0.6276(3) 0.5364(3) 0.3838(3) 0.0620(9) Uani 1 1 d . . . . .
C00S C 0.5586(3) 0.5125(3) 0.3262(3) 0.0635(9) Uani 1 1 d . . . . .
H00S H 0.5353 0.5582 0.2649 0.076 Uiso 1 1 calc R . . . .
O00T O -0.1661(3) -0.0502(4) 0.0148(3) 0.1113(12) Uani 1 1 d . . . . .
C00U C 0.1992(3) 0.1729(3) 0.2409(3) 0.0625(9) Uani 1 1 d . . . . .
C00V C 0.6669(3) 0.3044(3) 0.6078(3) 0.0640(9) Uani 1 1 d . . . . .
C00W C 0.1756(3) -0.1278(3) 0.5567(3) 0.0699(9) Uani 1 1 d . . . . .
H00W H 0.2198 -0.0826 0.5432 0.084 Uiso 1 1 calc R . . . .
C00X C 0.6249(3) 0.2223(3) 0.6551(3) 0.0706(10) Uani 1 1 d . . . . .
H00X H 0.5780 0.2021 0.6216 0.085 Uiso 1 1 calc R . . . .
C00Y C 0.6834(3) 0.6888(3) 0.4122(3) 0.0716(10) Uani 1 1 d . . . . .
H00Y H 0.6816 0.6588 0.4775 0.086 Uiso 1 1 calc R . . . .
C00Z C -0.0388(3) -0.0220(3) 0.1499(3) 0.0702(10) Uani 1 1 d . . . . .
C010 C 0.1491(3) 0.5108(3) 0.3224(3) 0.0728(10) Uani 1 1 d . . . . .
H010 H 0.2156 0.5275 0.3142 0.087 Uiso 1 1 calc R . . . .
C011 C 0.4440(3) 0.4008(4) 0.3006(3) 0.0675(10) Uani 1 1 d . . . . .
C012 C 0.6513(4) 0.1687(4) 0.7521(4) 0.0814(12) Uani 1 1 d . . . . .
C013 C 0.1807(4) -0.1965(4) 0.6495(3) 0.0818(11) Uani 1 1 d . . . . .
C014 C 0.6577(3) 0.6376(3) 0.3506(3) 0.0700(10) Uani 1 1 d . . . . .
O015 O 0.5609(5) 0.1058(4) 0.4236(4) 0.0817(15) Uani 0.5 1 d . . P . .
C016 C -0.0530(4) -0.1207(4) 0.1560(3) 0.0866(12) Uani 1 1 d . . . . .
H016 H -0.0185 -0.1810 0.2069 0.104 Uiso 1 1 calc R . . . .
C017 C 0.2555(5) -0.1973(5) 0.7269(3) 0.1037(15) Uani 1 1 d . . . . .
H01A H 0.2107 -0.1661 0.7724 0.156 Uiso 1 1 calc GR . . . .
H01B H 0.3036 -0.1553 0.6998 0.156 Uiso 1 1 calc GR . . . .
H01C H 0.3002 -0.2710 0.7580 0.156 Uiso 1 1 calc GR . . . .
C018 C 0.5032(4) 0.1625(4) 0.1507(4) 0.0967(14) Uani 1 1 d . . . . .
H018 H 0.4854 0.1179 0.2059 0.116 Uiso 1 1 calc R . . . .
C019 C 0.0460(3) 0.4072(4) 0.3056(3) 0.0796(11) Uani 1 1 d . . . . .
H019 H 0.0387 0.3502 0.2853 0.096 Uiso 1 1 calc R . . . .
C01A C 0.7116(4) 0.7836(4) 0.3795(4) 0.0904(14) Uani 1 1 d . . . . .
C01B C 0.0642(4) 0.5724(4) 0.3638(4) 0.0870(12) Uani 1 1 d . . . . .
H01D H 0.0728 0.6297 0.3829 0.104 Uiso 1 1 calc R . . . .
C01C C -0.1183(5) -0.1316(5) 0.0868(4) 0.0945(15) Uani 1 1 d . . . . .
O01D O 0.4486(5) -0.0194(4) 0.3884(4) 0.0800(14) Uani 0.5 1 d . . P . .
C01E C 0.7419(5) 0.8385(5) 0.4434(5) 0.1165(19) Uani 1 1 d . . . . .
H01E H 0.8197 0.8325 0.4389 0.175 Uiso 1 1 calc GR . . . .
H01F H 0.7287 0.8046 0.5079 0.175 Uiso 1 1 calc GR . . . .
H01G H 0.6971 0.9140 0.4252 0.175 Uiso 1 1 calc GR . . . .
C01F C 0.6018(5) 0.0840(5) 0.8057(4) 0.1104(17) Uani 1 1 d . . . . .
H01H H 0.6594 0.0235 0.8457 0.166 Uiso 1 1 calc GR . . . .
H01I H 0.5695 0.0596 0.7615 0.166 Uiso 1 1 calc GR . . . .
H01J H 0.5448 0.1145 0.8443 0.166 Uiso 1 1 calc GR . . . .
C01G C 0.2002(5) 0.5804(4) 0.0635(4) 0.0990(15) Uani 1 1 d . . . . .
H01K H 0.2275 0.5992 0.1120 0.119 Uiso 1 1 calc R . . . .
C01H C -0.0324(4) 0.5480(5) 0.3764(4) 0.1011(16) Uani 1 1 d . . . . .
H01L H -0.0912 0.5875 0.4051 0.121 Uiso 1 1 calc R . . . .
C01I C 0.1123(5) 0.6378(5) -0.0886(4) 0.119(2) Uani 1 1 d . . . . .
H01M H 0.0803 0.6909 -0.1449 0.142 Uiso 1 1 calc R . . . .
C01J C -0.0420(4) 0.4645(5) 0.3462(4) 0.1031(16) Uani 1 1 d . . . . .
H01N H -0.1079 0.4469 0.3533 0.124 Uiso 1 1 calc R . . . .
C01K C 0.1504(6) 0.6628(4) -0.0190(5) 0.120(2) Uani 1 1 d . . . . .
H01O H 0.1442 0.7348 -0.0245 0.145 Uiso 1 1 calc R . . . .
C01L C -0.1367(7) -0.2367(6) 0.0915(5) 0.140(3) Uani 1 1 d . . . . .
H01P H -0.2156 -0.2255 0.0869 0.211 Uiso 1 1 calc GR . . . .
H01Q H -0.1044 -0.2895 0.1508 0.211 Uiso 1 1 calc GR . . . .
H01R H -0.1019 -0.2627 0.0396 0.211 Uiso 1 1 calc GR . . . .
C01M C 0.5917(6) 0.1163(6) 0.1037(6) 0.131(2) Uani 1 1 d . . . . .
H01S H 0.6332 0.0427 0.1257 0.157 Uiso 1 1 calc R . . . .
C01N C 0.4730(5) 0.3321(6) 0.0495(5) 0.126(2) Uani 1 1 d . . . . .
H01T H 0.4359 0.4068 0.0340 0.151 Uiso 1 1 calc R . . . .
C01O C 0.1686(7) 0.4592(5) 0.0054(4) 0.142(3) Uani 1 1 d . . . . .
H01U H 0.1719 0.3877 0.0120 0.170 Uiso 1 1 calc R . . . .
C01P C 0.6174(6) 0.1834(7) 0.0216(5) 0.139(3) Uani 1 1 d . . . . .
H01V H 0.6733 0.1544 -0.0155 0.166 Uiso 1 1 calc R . . . .
C01Q C 0.5591(6) 0.2940(8) -0.0048(5) 0.150(3) Uani 1 1 d . . . . .
H01W H 0.5777 0.3412 -0.0577 0.180 Uiso 1 1 calc R . . . .
C01R C 0.1210(9) 0.5346(7) -0.0760(6) 0.180(4) Uani 1 1 d . . . . .
H01X H 0.0940 0.5143 -0.1237 0.216 Uiso 1 1 calc R . . . .


_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
Cd01 O002 2.359(3) . ?
Cd01 O003 2.505(3) . ?
Cd01 O004 2.598(3) . ?
Cd01 O005 2.313(3) . ?
Cd01 N007 2.388(3) . ?
Cd01 N00B 2.353(3) . ?
Cd01 N00D 2.337(3) . ?
O002 C00U 1.248(5) . ?
O003 C00U 1.242(5) . ?
O004 C011 1.235(5) . ?
O005 C011 1.263(5) . ?
O006 H006 0.8200 . ?
O006 C00V 1.277(4) . ?
N007 C010 1.320(5) . ?
N007 C019 1.322(5) . ?
O008 H008 0.8200 . ?
O008 C00O 1.303(5) . ?
O009 H009 0.8200 . ?
O009 C00Z 1.279(5) . ?
O00A C012 1.291(6) . ?
N00B C018 1.328(6) . ?
N00B C01N 1.332(7) . ?
C00C H00C 0.9300 . ?
C00C C00J 1.386(5) . ?
C00C C00P 1.389(5) . ?
N00D C01G 1.304(6) . ?
N00D C01O 1.298(6) . ?
C00E C00G 1.384(5) . ?
C00E C00Q 1.388(5) . ?
C00E C00U 1.505(5) . ?
O00F H00F 0.8200 . ?
O00F C014 1.281(5) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.389(5) . ?
C00H C00N 1.391(5) . ?
C00H C00O 1.481(6) . ?
C00H C00Q 1.392(5) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.382(5) . ?
C00I C00R 1.385(5) . ?
C00J C00V 1.482(5) . ?
O00K C013 1.253(6) . ?
C00L C00N 1.381(5) . ?
C00L C00Z 1.489(6) . ?
O00M C01A 1.290(7) . ?
C00N H00N 0.9300 . ?
C00O C00W 1.352(6) . ?
C00P C00S 1.371(5) . ?
C00P C011 1.507(5) . ?
C00Q H00Q 0.9300 . ?
C00R C00S 1.401(5) . ?
C00R C014 1.480(6) . ?
C00S H00S 0.9300 . ?
O00T C01C 1.286(7) . ?
C00V C00X 1.379(6) . ?
C00W H00W 0.9300 . ?
C00W C013 1.403(6) . ?
C00X H00X 0.9300 . ?
C00X C012 1.399(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.383(6) . ?
C00Y C01A 1.388(6) . ?
C00Z C016 1.379(6) . ?
C010 H010 0.9300 . ?
C010 C01B 1.371(6) . ?
C012 C01F 1.491(7) . ?
C013 C017 1.496(7) . ?
C016 H016 0.9300 . ?
C016 C01C 1.396(7) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C018 H018 0.9300 . ?
C018 C01M 1.362(8) . ?
C019 H019 0.9300 . ?
C019 C01J 1.361(7) . ?
C01A C01E 1.472(7) . ?
C01B H01D 0.9300 . ?
C01B C01H 1.353(7) . ?
C01C C01L 1.492(7) . ?
C01E H01E 0.9600 . ?
C01E H01F 0.9600 . ?
C01E H01G 0.9600 . ?
C01F H01H 0.9600 . ?
C01F H01I 0.9600 . ?
C01F H01J 0.9600 . ?
C01G H01K 0.9300 . ?
C01G C01K 1.394(7) . ?
C01H H01L 0.9300 . ?
C01H C01J 1.361(7) . ?
C01I H01M 0.9300 . ?
C01I C01K 1.311(9) . ?
C01I C01R 1.322(9) . ?
C01J H01N 0.9300 . ?
C01K H01O 0.9300 . ?
C01L H01P 0.9600 . ?
C01L H01Q 0.9600 . ?
C01L H01R 0.9600 . ?
C01M H01S 0.9300 . ?
C01M C01P 1.383(10) . ?
C01N H01T 0.9300 . ?
C01N C01Q 1.374(9) . ?
C01O H01U 0.9300 . ?
C01O C01R 1.340(8) . ?
C01P H01V 0.9300 . ?
C01P C01Q 1.385(11) . ?
C01Q H01W 0.9300 . ?
C01R H01X 0.9300 . ?

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
O002 Cd01 O003 53.35(9) . . ?
O002 Cd01 O004 140.57(10) . . ?
O002 Cd01 N007 89.38(10) . . ?
O003 Cd01 O004 165.96(10) . . ?
O005 Cd01 O002 87.99(10) . . ?
O005 Cd01 O003 141.34(10) . . ?
O005 Cd01 O004 52.61(10) . . ?
O005 Cd01 N007 89.64(10) . . ?
O005 Cd01 N00B 91.56(12) . . ?
O005 Cd01 N00D 134.62(11) . . ?
N007 Cd01 O003 90.05(10) . . ?
N007 Cd01 O004 91.83(10) . . ?
N00B Cd01 O002 96.68(12) . . ?
N00B Cd01 O003 92.76(12) . . ?
N00B Cd01 O004 84.14(12) . . ?
N00B Cd01 N007 173.86(11) . . ?
N00D Cd01 O002 136.95(10) . . ?
N00D Cd01 O003 83.87(10) . . ?
N00D Cd01 O004 82.39(10) . . ?
N00D Cd01 N007 85.82(11) . . ?
N00D Cd01 N00B 89.06(13) . . ?
C00U O002 Cd01 95.0(2) . . ?
C00U O003 Cd01 88.4(2) . . ?
C011 O004 Cd01 86.0(2) . . ?
C011 O005 Cd01 98.7(2) . . ?
C00V O006 H006 109.5 . . ?
C010 N007 Cd01 119.0(2) . . ?
C010 N007 C019 117.2(3) . . ?
C019 N007 Cd01 123.6(3) . . ?
C00O O008 H008 109.5 . . ?
C00Z O009 H009 109.5 . . ?
C018 N00B Cd01 121.3(3) . . ?
C018 N00B C01N 117.2(4) . . ?
C01N N00B Cd01 120.9(4) . . ?
C00J C00C H00C 119.4 . . ?
C00J C00C C00P 121.3(3) . . ?
C00P C00C H00C 119.4 . . ?
C01G N00D Cd01 124.2(3) . . ?
C01O N00D Cd01 121.2(3) . . ?
C01O N00D C01G 114.5(4) . . ?
C00G C00E C00Q 119.4(3) . . ?
C00G C00E C00U 121.0(3) . . ?
C00Q C00E C00U 119.5(3) . . ?
C014 O00F H00F 109.5 . . ?
C00E C00G H00G 119.6 . . ?
C00E C00G C00L 120.8(4) . . ?
C00L C00G H00G 119.6 . . ?
C00N C00H C00O 119.8(3) . . ?
C00N C00H C00Q 118.8(3) . . ?
C00Q C00H C00O 121.5(3) . . ?
C00J C00I H00I 119.0 . . ?
C00J C00I C00R 122.1(3) . . ?
C00R C00I H00I 119.0 . . ?
C00C C00J C00V 122.6(3) . . ?
C00I C00J C00C 118.0(4) . . ?
C00I C00J C00V 119.3(3) . . ?
C00G C00L C00Z 119.7(4) . . ?
C00N C00L C00G 119.2(3) . . ?
C00N C00L C00Z 121.1(3) . . ?
C00H C00N H00N 119.4 . . ?
C00L C00N C00H 121.2(3) . . ?
C00L C00N H00N 119.4 . . ?
O008 C00O C00H 114.6(3) . . ?
O008 C00O C00W 121.1(4) . . ?
C00W C00O C00H 124.3(3) . . ?
C00C C00P C011 119.6(3) . . ?
C00S C00P C00C 119.6(3) . . ?
C00S C00P C011 120.7(4) . . ?
C00E C00Q C00H 120.7(3) . . ?
C00E C00Q H00Q 119.7 . . ?
C00H C00Q H00Q 119.7 . . ?
C00I C00R C00S 118.5(3) . . ?
C00I C00R C014 120.8(3) . . ?
C00S C00R C014 120.6(4) . . ?
C00P C00S C00R 120.5(4) . . ?
C00P C00S H00S 119.8 . . ?
C00R C00S H00S 119.8 . . ?
O002 C00U C00E 118.4(4) . . ?
O003 C00U O002 122.9(3) . . ?
O003 C00U C00E 118.7(3) . . ?
O006 C00V C00J 116.3(3) . . ?
O006 C00V C00X 119.5(4) . . ?
C00X C00V C00J 124.1(3) . . ?
C00O C00W H00W 119.3 . . ?
C00O C00W C013 121.4(4) . . ?
C013 C00W H00W 119.3 . . ?
C00V C00X H00X 119.2 . . ?
C00V C00X C012 121.6(4) . . ?
C012 C00X H00X 119.2 . . ?
C014 C00Y H00Y 119.0 . . ?
C014 C00Y C01A 122.0(5) . . ?
C01A C00Y H00Y 119.0 . . ?
O009 C00Z C00L 116.3(3) . . ?
O009 C00Z C016 121.4(4) . . ?
C016 C00Z C00L 122.3(4) . . ?
N007 C010 H010 118.3 . . ?
N007 C010 C01B 123.4(4) . . ?
C01B C010 H010 118.3 . . ?
O004 C011 O005 122.6(3) . . ?
O004 C011 C00P 119.8(4) . . ?
O005 C011 C00P 117.5(4) . . ?
O00A C012 C00X 121.0(4) . . ?
O00A C012 C01F 116.6(5) . . ?
C00X C012 C01F 122.4(5) . . ?
O00K C013 C00W 121.3(4) . . ?
O00K C013 C017 117.6(5) . . ?
C00W C013 C017 121.1(4) . . ?
O00F C014 C00R 115.6(4) . . ?
O00F C014 C00Y 121.5(4) . . ?
C00Y C014 C00R 122.9(4) . . ?
C00Z C016 H016 119.5 . . ?
C00Z C016 C01C 121.1(5) . . ?
C01C C016 H016 119.5 . . ?
C013 C017 H01A 109.5 . . ?
C013 C017 H01B 109.5 . . ?
C013 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
N00B C018 H018 117.7 . . ?
N00B C018 C01M 124.6(6) . . ?
C01M C018 H018 117.7 . . ?
N007 C019 H019 118.6 . . ?
N007 C019 C01J 122.8(4) . . ?
C01J C019 H019 118.6 . . ?
O00M C01A C00Y 119.6(5) . . ?
O00M C01A C01E 117.1(5) . . ?
C00Y C01A C01E 123.2(5) . . ?
C010 C01B H01D 120.8 . . ?
C01H C01B C010 118.5(4) . . ?
C01H C01B H01D 120.8 . . ?
O00T C01C C016 121.1(5) . . ?
O00T C01C C01L 116.3(5) . . ?
C016 C01C C01L 122.6(6) . . ?
C01A C01E H01E 109.5 . . ?
C01A C01E H01F 109.5 . . ?
C01A C01E H01G 109.5 . . ?
H01E C01E H01F 109.5 . . ?
H01E C01E H01G 109.5 . . ?
H01F C01E H01G 109.5 . . ?
C012 C01F H01H 109.5 . . ?
C012 C01F H01I 109.5 . . ?
C012 C01F H01J 109.5 . . ?
H01H C01F H01I 109.5 . . ?
H01H C01F H01J 109.5 . . ?
H01I C01F H01J 109.5 . . ?
N00D C01G H01K 118.4 . . ?
N00D C01G C01K 123.2(5) . . ?
C01K C01G H01K 118.4 . . ?
C01B C01H H01L 120.6 . . ?
C01B C01H C01J 118.8(4) . . ?
C01J C01H H01L 120.6 . . ?
C01K C01I H01M 121.1 . . ?
C01K C01I C01R 117.8(6) . . ?
C01R C01I H01M 121.1 . . ?
C019 C01J H01N 120.4 . . ?
C01H C01J C019 119.3(4) . . ?
C01H C01J H01N 120.4 . . ?
C01G C01K H01O 120.4 . . ?
C01I C01K C01G 119.3(5) . . ?
C01I C01K H01O 120.4 . . ?
C01C C01L H01P 109.5 . . ?
C01C C01L H01Q 109.5 . . ?
C01C C01L H01R 109.5 . . ?
H01P C01L H01Q 109.5 . . ?
H01P C01L H01R 109.5 . . ?
H01Q C01L H01R 109.5 . . ?
C018 C01M H01S 121.4 . . ?
C018 C01M C01P 117.1(6) . . ?
C01P C01M H01S 121.4 . . ?
N00B C01N H01T 118.6 . . ?
N00B C01N C01Q 122.8(7) . . ?
C01Q C01N H01T 118.6 . . ?
N00D C01O H01U 117.5 . . ?
N00D C01O C01R 125.0(6) . . ?
C01R C01O H01U 117.5 . . ?
C01M C01P H01V 120.2 . . ?
C01M C01P C01Q 119.6(6) . . ?
C01Q C01P H01V 120.2 . . ?
C01N C01Q C01P 118.1(7) . . ?
C01N C01Q H01W 121.0 . . ?
C01P C01Q H01W 121.0 . . ?
C01I C01R C01O 120.1(6) . . ?
C01I C01R H01X 119.9 . . ?
C01O C01R H01X 119.9 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_jd091_0m            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This is the practical limit of diffraction from these crystals
;
_vrf_PLAT029_jd091_0m            
; 
PROBLEM: _diffrn_measured_fraction_theta_full value Low 
RESPONSE: This is the practical limit of diffraction from these crystals
;
_vrf_PLAT043_jd091_0m            
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      15.99 Check  
RESPONSE: The calculated weight including the H atoms which did not added geometrically in the structure.
Forceing add H atoms with limit resolution of the data would cause alert A problem.
;
_vrf_PLAT430_jd091_0m            
;
PROBLEM: Short Inter D...A Contact  
RESPONSE: The short contacts between the atom because of the water molecules maybe are disordered. 
;
# end Validation Reply Form
