# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2019ep010r1_1a
_database_code_depnum_ccdc_archive 'CCDC 2214498'
loop_
_audit_author_name
_audit_author_address
'James B. Orton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H24 O8'
_chemical_formula_sum            'C33 H24 O8'
_chemical_formula_weight         548.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H24 O8'
_chemical_oxdiff_usercomment     372
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'
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                   7.9080(6)
_cell_length_b                   9.8092(5)
_cell_length_c                   17.5752(9)
_cell_angle_alpha                86.930(4)
_cell_angle_beta                 78.372(5)
_cell_angle_gamma                69.784(6)
_cell_volume                     1252.89(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.3910
_cell_measurement_theta_min      4.7670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 -5 0.0161
1 3 5 0.0161
-5 0 -3 0.0368
5 0 3 0.0468
1 2 -5 0.0253
-1 -2 5 0.0253
0 3 5 0.0190
0 -3 -5 0.0190

_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.032
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
-1.0027 -2.9925 -5.0192 -0.0340 0.6247 -0.0652
1.0027 2.9925 5.0192 0.0340 -0.6247 0.0652
-4.9941 -0.0023 -2.9776 0.0038 -0.0096 -1.0383
4.9941 0.0023 2.9776 -0.0038 0.0096 1.0383
1.0028 2.0100 -4.9991 -0.5785 0.0544 0.0614
-1.0028 -2.0100 4.9991 0.5785 -0.0544 -0.0614
0.0038 2.9910 5.0245 0.0770 -0.6597 -0.1389
-0.0038 -2.9910 -5.0245 -0.0770 0.6597 0.1389

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18130
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.567
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    3.15    --    0.00   0.00-180.00  356
  2  ω    -89.00  89.00   0.50    3.15    --    0.00  59.00  30.00  356
  3  ω   -179.00  -1.00   0.50   12.62    --  -90.00  59.00  72.72  356
  4  ω   -179.00  -1.00   0.50   12.62    --  -90.00  59.00-167.89  356
  5  ω   -179.00  -1.00   0.50   12.62    --  -90.00  51.00 141.42  356
  6  ω   -179.00  -1.00   0.50   12.62    --  -90.00  57.00 -31.26  356
  7  ω   -179.00  -1.00   0.50   12.62    --  -90.00  10.00 120.00  356
  8  ω   -179.00  -1.00   0.50   12.62    --  -90.00  56.00  93.75  356
  9  ω   -178.00 -74.00   0.50   12.62    --  -90.00  30.00 -60.00  208
 10  ω   -179.00-122.00   0.50   12.62    --  -90.00  57.00  19.25  114
 11  ω    -90.00 -20.00   0.50   12.62    --  -90.00  57.00  19.25  140
 12  ω   -170.00-145.00   0.50   12.62    --  -90.00  57.00 -88.61   50
 13  ω    -71.00 -24.00   0.50   12.62    --  -90.00  57.00 -88.61   94
 14  ω    -63.00  -2.00   0.50   12.62    --  -90.00  10.00 120.00  122
 15  ω    -40.00 -12.00   0.50   12.62    --  -90.00  56.00  93.75   56
 16  ω   -179.00-153.00   0.50   12.62    --  -90.00  59.00 -37.28   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0425525000
_diffrn_orient_matrix_UB_12      -0.0920755000
_diffrn_orient_matrix_UB_13      0.0701700000
_diffrn_orient_matrix_UB_21      0.0349287000
_diffrn_orient_matrix_UB_22      -0.1277887000
_diffrn_orient_matrix_UB_23      -0.0552465000
_diffrn_orient_matrix_UB_31      0.2043942000
_diffrn_orient_matrix_UB_32      -0.0566665000
_diffrn_orient_matrix_UB_33      0.0059421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3563
_reflns_number_total             4549
_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 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.059
_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)+(0.0846P)²+0.5582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-H4 = O8-H8 = O6-H6 = O2-H2
 0.82 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C7(H7), C12(H12), C13(H13), C16(H16), C21(H21), C24(H24),
 C25(H25), C28(H28), C29(H29), C32(H32)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C19(H19A,H19B,H19C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
O1 O 0.3501(3) 0.01654(18) 0.12386(11) 0.0479(5) Uani 1 1 d . . . . .
O2 O 0.2348(3) 0.22324(19) 0.06240(11) 0.0498(5) Uani 1 1 d D . . . .
H2 H 0.243143 0.166105 0.026784 0.075 Uiso 1 1 calc DR U . . .
O3 O 0.3116(3) 0.8911(2) 0.53374(11) 0.0609(6) Uani 1 1 d . . . . .
O4 O 0.2132(3) 1.02737(19) 0.43482(11) 0.0504(5) Uani 1 1 d D . . . .
H4 H 0.196(5) 1.093(3) 0.4666(17) 0.076 Uiso 1 1 d D U . . .
O5 O 0.8269(3) -0.06755(17) 0.03714(11) 0.0485(5) Uani 1 1 d . . . . .
O6 O 0.6866(3) 0.14210(19) -0.01552(11) 0.0488(5) Uani 1 1 d D . . . .
H6 H 0.679(5) 0.090(3) -0.0511(16) 0.073 Uiso 1 1 d D U . . .
O7 O 0.8370(3) 0.7473(2) 0.47433(10) 0.0495(5) Uani 1 1 d . . . . .
O8 O 0.7344(3) 0.8901(2) 0.37849(11) 0.0585(5) Uani 1 1 d D . . . .
H8 H 0.731(5) 0.960(3) 0.4067(19) 0.088 Uiso 1 1 d D U . . .
C1 C 0.3059(3) 0.1499(2) 0.11810(15) 0.0383(5) Uani 1 1 d . . . . .
C2 C 0.3297(3) 0.2380(2) 0.17904(14) 0.0363(5) Uani 1 1 d . . . . .
C3 C 0.3639(3) 0.1768(2) 0.24967(14) 0.0391(5) Uani 1 1 d . . . . .
H3 H 0.378648 0.077116 0.257810 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3770(3) 0.2587(2) 0.30871(14) 0.0390(5) Uani 1 1 d . . . . .
H4A H 0.396660 0.217261 0.357660 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3605(3) 0.4034(2) 0.29439(13) 0.0331(5) Uani 1 1 d . . . . .
C6 C 0.3394(3) 0.4633(2) 0.22146(13) 0.0321(5) Uani 1 1 d . . . . .
C7 C 0.3182(3) 0.3829(2) 0.16410(13) 0.0341(5) Uani 1 1 d . . . . .
H7 H 0.296180 0.424829 0.115475 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3399(3) 0.6186(2) 0.21904(12) 0.0315(5) Uani 1 1 d . . . . .
C9 C 0.1709(3) 0.7258(2) 0.19196(14) 0.0373(5) Uani 1 1 d . . . . .
H9A H 0.171681 0.700680 0.138626 0.056 Uiso 1 1 calc R U . . .
H9B H 0.173824 0.824594 0.193688 0.056 Uiso 1 1 calc R U . . .
H9C H 0.059141 0.720485 0.226241 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3334(3) 0.6462(2) 0.30400(13) 0.0319(5) Uani 1 1 d . . . . .
C11 C 0.3528(3) 0.5179(2) 0.34663(13) 0.0340(5) Uani 1 1 d . . . . .
C12 C 0.3513(4) 0.5157(3) 0.42570(14) 0.0416(6) Uani 1 1 d . . . . .
H12 H 0.365407 0.428468 0.453991 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3290(4) 0.6434(3) 0.46208(14) 0.0432(6) Uani 1 1 d . . . . .
H13 H 0.331445 0.643232 0.515905 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3029(3) 0.7727(3) 0.42167(14) 0.0388(5) Uani 1 1 d . . . . .
C15 C 0.2758(4) 0.9051(3) 0.46666(14) 0.0423(6) Uani 1 1 d . . . . .
C16 C 0.3038(3) 0.7748(2) 0.34199(13) 0.0356(5) Uani 1 1 d . . . . .
H16 H 0.284317 0.863060 0.314372 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5128(3) 0.6345(2) 0.16334(12) 0.0309(5) Uani 1 1 d . . . . .
H17A H 0.498908 0.621098 0.109783 0.037 Uiso 1 1 calc R U . . .
H17B H 0.504958 0.736748 0.168061 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7108(3) 0.5389(2) 0.16953(12) 0.0308(5) Uani 1 1 d . . . . .
C19 C 0.8405(3) 0.5909(2) 0.10675(13) 0.0370(5) Uani 1 1 d . . . . .
H19A H 0.818820 0.693752 0.116006 0.055 Uiso 1 1 calc R U . . .
H19B H 0.816777 0.578542 0.055386 0.055 Uiso 1 1 calc R U . . .
H19C H 0.968316 0.533515 0.108931 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7579(3) 0.3759(2) 0.15809(13) 0.0326(5) Uani 1 1 d . . . . .
C21 C 0.7411(3) 0.3034(2) 0.09645(13) 0.0342(5) Uani 1 1 d . . . . .
H21 H 0.694001 0.355041 0.053664 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7958(3) 0.1504(2) 0.09864(14) 0.0365(5) Uani 1 1 d . . . . .
C23 C 0.7693(3) 0.0680(2) 0.03610(14) 0.0384(5) Uani 1 1 d . . . . .
C24 C 0.8664(3) 0.0756(2) 0.16074(15) 0.0401(6) Uani 1 1 d . . . . .
H24 H 0.900246 -0.027263 0.161673 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8883(3) 0.1476(2) 0.22113(14) 0.0389(5) Uani 1 1 d . . . . .
H25 H 0.939367 0.095426 0.262968 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8338(3) 0.2986(2) 0.21957(13) 0.0327(5) Uani 1 1 d . . . . .
C27 C 0.8393(3) 0.4018(2) 0.27519(13) 0.0319(5) Uani 1 1 d . . . . .
C28 C 0.9066(3) 0.3791(3) 0.34377(13) 0.0367(5) Uani 1 1 d . . . . .
H28 H 0.959799 0.283476 0.361429 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8947(3) 0.4986(3) 0.38590(14) 0.0387(5) Uani 1 1 d . . . . .
H29 H 0.940841 0.484669 0.432678 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8158(3) 0.6388(3) 0.36043(13) 0.0359(5) Uani 1 1 d . . . . .
C31 C 0.7965(3) 0.7661(3) 0.40871(13) 0.0390(5) Uani 1 1 d . . . . .
C32 C 0.7509(3) 0.6615(2) 0.29073(13) 0.0337(5) Uani 1 1 d . . . . .
H32 H 0.698980 0.757275 0.272954 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7631(3) 0.5428(2) 0.24804(13) 0.0318(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.236(3) . ?
O2 H2 0.8400 . ?
O2 C1 1.288(3) . ?
O3 C15 1.257(3) . ?
O4 H4 0.833(18) . ?
O4 C15 1.276(3) . ?
O5 C23 1.248(3) . ?
O6 H6 0.854(18) . ?
O6 C23 1.272(3) . ?
O7 C31 1.246(3) . ?
O8 H8 0.858(19) . ?
O8 C31 1.275(3) . ?
C1 C2 1.491(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.407(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.394(3) . ?
C5 C6 1.398(3) . ?
C5 C11 1.466(3) . ?
C6 C7 1.382(3) . ?
C6 C8 1.523(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.533(3) . ?
C8 C10 1.519(3) . ?
C8 C17 1.563(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.407(3) . ?
C10 C16 1.383(3) . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 C15 1.485(3) . ?
C14 C16 1.398(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.545(3) . ?
C18 C19 1.541(3) . ?
C18 C20 1.526(3) . ?
C18 C33 1.524(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.379(3) . ?
C20 C26 1.401(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.412(3) . ?
C22 C23 1.486(3) . ?
C22 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(3) . ?
C26 C27 1.461(3) . ?
C27 C28 1.391(3) . ?
C27 C33 1.405(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 C31 1.494(3) . ?
C30 C32 1.400(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 H2 109.5 . . ?
C15 O4 H4 108(2) . . ?
C23 O6 H6 113(2) . . ?
C31 O8 H8 113(3) . . ?
O1 C1 O2 124.6(2) . . ?
O1 C1 C2 120.2(2) . . ?
O2 C1 C2 115.14(19) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C7 120.4(2) . . ?
C7 C2 C1 119.6(2) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4A 120.8 . . ?
C3 C4 C5 118.3(2) . . ?
C5 C4 H4A 120.8 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 C11 130.4(2) . . ?
C6 C5 C11 108.42(18) . . ?
C5 C6 C8 110.81(18) . . ?
C7 C6 C5 120.07(19) . . ?
C7 C6 C8 129.1(2) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 C2 118.8(2) . . ?
C6 C7 H7 120.6 . . ?
C6 C8 C9 112.26(18) . . ?
C6 C8 C17 112.51(17) . . ?
C9 C8 C17 106.97(17) . . ?
C10 C8 C6 101.08(17) . . ?
C10 C8 C9 110.66(18) . . ?
C10 C8 C17 113.44(17) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 110.69(18) . . ?
C16 C10 C8 129.6(2) . . ?
C16 C10 C11 119.6(2) . . ?
C10 C11 C5 108.27(19) . . ?
C12 C11 C5 130.2(2) . . ?
C12 C11 C10 121.4(2) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 117.2(2) . . ?
C13 C14 C16 120.3(2) . . ?
C16 C14 C15 122.5(2) . . ?
O3 C15 O4 123.8(2) . . ?
O3 C15 C14 118.9(2) . . ?
O4 C15 C14 117.3(2) . . ?
C10 C16 C14 119.0(2) . . ?
C10 C16 H16 120.5 . . ?
C14 C16 H16 120.5 . . ?
C8 C17 H17A 106.7 . . ?
C8 C17 H17B 106.7 . . ?
H17A C17 H17B 106.6 . . ?
C18 C17 C8 122.58(17) . . ?
C18 C17 H17A 106.7 . . ?
C18 C17 H17B 106.7 . . ?
C19 C18 C17 106.69(17) . . ?
C20 C18 C17 115.66(18) . . ?
C20 C18 C19 108.56(17) . . ?
C33 C18 C17 115.78(17) . . ?
C33 C18 C19 108.96(18) . . ?
C33 C18 C20 100.92(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C18 128.6(2) . . ?
C21 C20 C26 120.5(2) . . ?
C26 C20 C18 110.87(19) . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.2(2) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 C23 120.2(2) . . ?
C24 C22 C21 120.6(2) . . ?
C24 C22 C23 119.1(2) . . ?
O5 C23 O6 123.9(2) . . ?
O5 C23 C22 119.1(2) . . ?
O6 C23 C22 116.9(2) . . ?
C22 C24 H24 119.4 . . ?
C25 C24 C22 121.1(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(2) . . ?
C26 C25 H25 120.7 . . ?
C20 C26 C27 108.82(18) . . ?
C25 C26 C20 120.9(2) . . ?
C25 C26 C27 130.3(2) . . ?
C28 C27 C26 130.8(2) . . ?
C28 C27 C33 120.9(2) . . ?
C33 C27 C26 108.21(19) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 C32 120.5(2) . . ?
C32 C30 C31 119.8(2) . . ?
O7 C31 O8 124.4(2) . . ?
O7 C31 C30 120.2(2) . . ?
O8 C31 C30 115.5(2) . . ?
C30 C32 H32 120.4 . . ?
C33 C32 C30 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C27 C33 C18 111.09(18) . . ?
C32 C33 C18 129.0(2) . . ?
C32 C33 C27 119.8(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O5 0.84 1.80 2.603(2) 159.3 2_655 yes
O4 H4 O7 0.833(18) 1.839(19) 2.666(2) 172(4) 2_676 yes
O6 H6 O1 0.854(18) 1.790(19) 2.643(2) 177(3) 2_655 yes
O8 H8 O3 0.858(19) 1.74(2) 2.590(2) 171(4) 2_676 yes

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
O1 C1 C2 C3 -13.7(4) . . . . ?
O1 C1 C2 C7 165.9(2) . . . . ?
O2 C1 C2 C3 165.1(2) . . . . ?
O2 C1 C2 C7 -15.3(3) . . . . ?
C1 C2 C3 C4 -176.6(2) . . . . ?
C1 C2 C7 C6 179.6(2) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
C3 C4 C5 C6 -2.8(4) . . . . ?
C3 C4 C5 C11 174.2(2) . . . . ?
C4 C5 C6 C7 5.8(3) . . . . ?
C4 C5 C6 C8 -175.5(2) . . . . ?
C4 C5 C11 C10 -179.3(2) . . . . ?
C4 C5 C11 C12 -3.3(4) . . . . ?
C5 C6 C7 C2 -3.9(3) . . . . ?
C5 C6 C8 C9 -126.6(2) . . . . ?
C5 C6 C8 C10 -8.6(2) . . . . ?
C5 C6 C8 C17 112.7(2) . . . . ?
C5 C11 C12 C13 -175.1(2) . . . . ?
C6 C5 C11 C10 -2.0(3) . . . . ?
C6 C5 C11 C12 173.9(2) . . . . ?
C6 C8 C10 C11 7.3(2) . . . . ?
C6 C8 C10 C16 -169.4(2) . . . . ?
C6 C8 C17 C18 -53.4(3) . . . . ?
C7 C2 C3 C4 3.8(4) . . . . ?
C7 C6 C8 C9 52.0(3) . . . . ?
C7 C6 C8 C10 170.0(2) . . . . ?
C7 C6 C8 C17 -68.7(3) . . . . ?
C8 C6 C7 C2 177.6(2) . . . . ?
C8 C10 C11 C5 -3.7(3) . . . . ?
C8 C10 C11 C12 179.9(2) . . . . ?
C8 C10 C16 C14 179.6(2) . . . . ?
C8 C17 C18 C19 -178.28(18) . . . . ?
C8 C17 C18 C20 60.9(3) . . . . ?
C8 C17 C18 C33 -56.9(3) . . . . ?
C9 C8 C10 C11 126.4(2) . . . . ?
C9 C8 C10 C16 -50.2(3) . . . . ?
C9 C8 C17 C18 -177.10(18) . . . . ?
C10 C8 C17 C18 60.6(2) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C5 C6 C7 -171.8(2) . . . . ?
C11 C5 C6 C8 7.0(3) . . . . ?
C11 C10 C16 C14 3.2(3) . . . . ?
C11 C12 C13 C14 1.9(4) . . . . ?
C12 C13 C14 C15 178.6(2) . . . . ?
C12 C13 C14 C16 -1.7(4) . . . . ?
C13 C14 C15 O3 13.3(4) . . . . ?
C13 C14 C15 O4 -165.3(2) . . . . ?
C13 C14 C16 C10 -0.9(4) . . . . ?
C15 C14 C16 C10 178.8(2) . . . . ?
C16 C10 C11 C5 173.4(2) . . . . ?
C16 C10 C11 C12 -3.1(3) . . . . ?
C16 C14 C15 O3 -166.4(2) . . . . ?
C16 C14 C15 O4 15.0(4) . . . . ?
C17 C8 C10 C11 -113.4(2) . . . . ?
C17 C8 C10 C16 70.0(3) . . . . ?
C17 C18 C20 C21 54.6(3) . . . . ?
C17 C18 C20 C26 -128.2(2) . . . . ?
C17 C18 C33 C27 128.8(2) . . . . ?
C17 C18 C33 C32 -53.8(3) . . . . ?
C18 C20 C21 C22 179.4(2) . . . . ?
C18 C20 C26 C25 -179.7(2) . . . . ?
C18 C20 C26 C27 1.0(3) . . . . ?
C19 C18 C20 C21 -65.2(3) . . . . ?
C19 C18 C20 C26 112.0(2) . . . . ?
C19 C18 C33 C27 -111.0(2) . . . . ?
C19 C18 C33 C32 66.4(3) . . . . ?
C20 C18 C33 C27 3.1(2) . . . . ?
C20 C18 C33 C32 -179.5(2) . . . . ?
C20 C21 C22 C23 176.1(2) . . . . ?
C20 C21 C22 C24 -0.8(3) . . . . ?
C20 C26 C27 C28 -177.8(2) . . . . ?
C20 C26 C27 C33 1.1(3) . . . . ?
C21 C20 C26 C25 -2.2(3) . . . . ?
C21 C20 C26 C27 178.5(2) . . . . ?
C21 C22 C23 O5 176.5(2) . . . . ?
C21 C22 C23 O6 -4.0(3) . . . . ?
C21 C22 C24 C25 -1.2(4) . . . . ?
C22 C24 C25 C26 1.5(4) . . . . ?
C23 C22 C24 C25 -178.1(2) . . . . ?
C24 C22 C23 O5 -6.6(3) . . . . ?
C24 C22 C23 O6 172.9(2) . . . . ?
C24 C25 C26 C20 0.2(4) . . . . ?
C24 C25 C26 C27 179.4(2) . . . . ?
C25 C26 C27 C28 2.9(4) . . . . ?
C25 C26 C27 C33 -178.2(2) . . . . ?
C26 C20 C21 C22 2.4(3) . . . . ?
C26 C27 C28 C29 179.8(2) . . . . ?
C26 C27 C33 C18 -2.7(3) . . . . ?
C26 C27 C33 C32 179.6(2) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C27 C33 C18 176.3(2) . . . . ?
C28 C27 C33 C32 -1.4(3) . . . . ?
C28 C29 C30 C31 177.1(2) . . . . ?
C28 C29 C30 C32 -1.5(4) . . . . ?
C29 C30 C31 O7 -5.8(4) . . . . ?
C29 C30 C31 O8 175.4(2) . . . . ?
C29 C30 C32 C33 1.1(3) . . . . ?
C30 C32 C33 C18 -176.9(2) . . . . ?
C30 C32 C33 C27 0.3(3) . . . . ?
C31 C30 C32 C33 -177.5(2) . . . . ?
C32 C30 C31 O7 172.9(2) . . . . ?
C32 C30 C31 O8 -6.0(3) . . . . ?
C33 C18 C20 C21 -179.7(2) . . . . ?
C33 C18 C20 C26 -2.4(2) . . . . ?
C33 C27 C28 C29 1.0(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_2020ep008_1a
_database_code_depnum_ccdc_archive 'CCDC 2214501'
loop_
_audit_author_name
_audit_author_address
'James B. Orton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_2020ep008_1a        
;
PROBLEM: D-H Bond Without Acceptor  O13      --H13      .     Please Check
RESPONSE: H13 is pointing towards the MOF's channel where water molecules have been masked out through SQUEEZE.
;
# Added during the CSD deposition process: Friday 21 October 2022 09:18 AM
# end Validation Reply Form

_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H26 Cd2 O11'
_chemical_formula_sum            'C33 H26 Cd2 O11'
_chemical_formula_weight         823.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H24 O8 Cd2'
_chemical_oxdiff_usercomment     374
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'
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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   27.4335(7)
_cell_length_b                   18.9368(6)
_cell_length_c                   12.7660(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6632.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6985
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.4600
_cell_measurement_theta_min      2.9310
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    10.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29109
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         2.835
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -41.00   0.50    6.00    --    0.00  42.00-113.00   52
  2  ω    -24.00   1.00   0.50    6.00    --    0.00  42.00-113.00   50
  3  ω   -178.00 -19.00   0.50   42.00    --  -90.00  42.00-113.00  318
  4  ω    -89.00  69.00   0.50    6.00    --    0.00  39.00 -60.00  316
  5  ω    -19.00   6.00   0.50   42.00    --    5.00  42.00-113.00   50
  6  ω   -115.00 -82.00   0.50   42.00    --  -90.00  39.00   0.00   66
  7  ω   -166.00-121.00   0.50   42.00    --  -90.00  20.00 -30.00   90
  8  ω    -90.00 -64.00   0.50   42.00    --  -90.00  20.00 -30.00   52
  9  ω   -179.00  -1.00   0.50   42.00    --  -90.00  49.00 120.00  356
 10  ω   -113.00  -1.00   0.50   42.00    --  -90.00  49.00-180.00  224
 11  ω   -164.00-118.00   0.50   42.00    --  -90.00  49.00-180.00   92
 12  ω    -44.00  -4.00   0.50   42.00    --  -90.00  39.00   0.00   80
 13  ω   -160.00 -74.00   0.50   42.00    --  -90.00  39.00  30.00  172
 14  ω   -156.00-107.00   0.50   42.00    --  -90.00  10.00-150.00   98
 15  ω    -41.00 -15.00   0.50   42.00    --  -90.00  10.00-150.00   52
 16  ω   -142.00 -96.00   0.50   42.00    --  -90.00  20.00-120.00   92
 17  ω   -129.00 -93.00   0.50   42.00    --  -90.00  30.00  30.00   72
 18  ω   -177.00-151.00   0.50   42.00    --  -90.00  39.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0038274000
_diffrn_orient_matrix_UB_12      -0.0635989000
_diffrn_orient_matrix_UB_13      -0.0748546000
_diffrn_orient_matrix_UB_21      -0.0536680000
_diffrn_orient_matrix_UB_22      -0.0103798000
_diffrn_orient_matrix_UB_23      0.0321183000
_diffrn_orient_matrix_UB_31      -0.0161111000
_diffrn_orient_matrix_UB_32      0.0496858000
_diffrn_orient_matrix_UB_33      -0.0889789000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                4540
_reflns_number_total             6102
_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       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Flack x determined using 1644 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.044
_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)+(0.1069P)²+15.8982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 H10-O2_$3
 1.9 with sigma of 0.05
 H10_$2-H10
 1.35 with sigma of 0.04
 H9-O5_$4
 1.9 with sigma of 0.05
 H9_$5-H9_$6
 1.35 with sigma of 0.04
 H13-O13
 0.85 with sigma of 0.01
 H13_$1-H13
 1.35 with sigma of 0.04
3. Others
 Fixed Sof: H12A(0.5) H12B(0.5)
4.a Rotating group:
 O9(H9), O11(H11A,H11B)
4.b Secondary CH2 refined with riding coordinates:
 O12(H12A,H12B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10A), C13(H13A), C14(H14), C20(H20), C23(H23),
 C24(H24), C27(H27), C28(H28), C31(H31)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C33(H33A,H33B,H33C)
;
_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
Cd1 Cd 1.000000 0.74287(7) 0.58856(16) 0.0464(4) Uani 1 2 d S T P . .
Cd2 Cd 0.500000 0.41471(11) 0.79751(17) 0.0617(5) Uani 1 2 d S T P . .
Cd3 Cd 0.500000 0.58692(9) 0.6931(2) 0.0748(7) Uani 1 2 d S T P . .
Cd4 Cd 1.000000 0.73096(13) 0.28406(19) 0.0743(6) Uani 1 2 d S T P . .
O1 O 0.5566(4) 0.6861(6) 0.7068(12) 0.063(3) Uani 1 1 d . . . . .
O2 O 0.5602(4) 0.6181(8) 0.5687(12) 0.076(4) Uani 1 1 d . . . . .
O3 O 0.5530(3) 0.4951(6) 0.7350(10) 0.055(3) Uani 1 1 d . . . . .
O4 O 0.5844(4) 0.4330(6) 0.6003(14) 0.075(4) Uani 1 1 d . . . . .
O5 O 0.9488(4) 0.7740(8) 0.4425(13) 0.075(4) Uani 1 1 d . . . . .
O6 O 0.9272(4) 0.6844(7) 0.3400(11) 0.061(3) Uani 1 1 d . . . . .
O7 O 0.9339(4) 0.7387(6) 0.7153(13) 0.065(4) Uani 1 1 d . . . . .
O8 O 0.9413(4) 0.6546(6) 0.5968(14) 0.065(3) Uani 1 1 d . . . . .
O9 O 0.500000 0.6051(10) 0.8738(18) 0.074(6) Uani 1 2 d S T P . .
H9 H 0.524359 0.636424 0.890721 0.111 Uiso 1 1 d DR U . . .
O10 O 0.500000 0.465(2) 0.949(3) 0.149(15) Uani 1 2 d DS T P . .
H10 H 0.4756(11) 0.448(13) 0.981(16) 0.223 Uiso 1 1 d D U . . .
O11 O 0.4356(5) 0.3499(11) 0.8457(12) 0.098(6) Uani 1 1 d . . . . .
H11A H 0.424868 0.324329 0.793152 0.147 Uiso 1 1 d R U . . .
H11B H 0.443734 0.317919 0.892458 0.147 Uiso 1 1 d R U . . .
O12 O 1.000000 0.8643(8) 0.6241(16) 0.064(6) Uani 1 2 d S T P . .
H12A H 0.975195 0.881233 0.593042 0.096 Uiso 0.5 1 calc R U P . .
H12B H 1.024805 0.881233 0.593042 0.096 Uiso 0.5 1 calc R U P . .
O13 O 1.000000 0.663(2) 0.127(3) 0.130(11) Uani 1 2 d DS T P . .
H13 H 1.0242(11) 0.66(2) 0.086(8) 0.195 Uiso 1 1 d D U . . .
C1 C 0.5783(6) 0.6647(10) 0.6242(18) 0.061(6) Uani 1 1 d . . . . .
C2 C 0.6283(5) 0.6905(7) 0.5995(13) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.6565(5) 0.6527(7) 0.5306(11) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.643034 0.614321 0.492561 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7050(5) 0.6714(7) 0.5174(12) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.7224(5) 0.7318(7) 0.5654(12) 0.039(3) Uani 1 1 d . . . . .
C6 C 0.6944(6) 0.7711(7) 0.6321(11) 0.040(4) Uani 1 1 d . . . . .
H6 H 0.706694 0.812357 0.665090 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6470(6) 0.7478(8) 0.6492(11) 0.040(4) Uani 1 1 d . . . . .
H7 H 0.627068 0.772851 0.697313 0.048 Uiso 1 1 calc R U . . .
C8 C 0.7433(4) 0.6386(6) 0.4418(11) 0.032(3) Uani 1 1 d . . . . .
C9 C 0.7851(5) 0.6891(7) 0.4611(11) 0.042(4) Uani 1 1 d . . . . .
C10 C 0.8314(5) 0.6865(8) 0.4181(15) 0.049(4) Uani 1 1 d . . . . .
H10A H 0.839213 0.650227 0.369540 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8666(5) 0.7360(8) 0.4445(18) 0.055(4) Uani 1 1 d . . . . .
C12 C 0.9172(5) 0.7311(12) 0.4071(18) 0.070(7) Uani 1 1 d . . . . .
C13 C 0.8537(6) 0.7889(7) 0.5179(13) 0.048(4) Uani 1 1 d . . . . .
H13A H 0.877530 0.822788 0.537755 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8081(6) 0.7928(7) 0.5613(13) 0.048(4) Uani 1 1 d . . . . .
H14 H 0.800165 0.828483 0.610766 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7731(5) 0.7419(7) 0.5301(11) 0.038(3) Uani 1 1 d . . . . .
C16 C 0.7252(6) 0.6390(10) 0.3295(15) 0.057(4) Uani 1 1 d . . . . .
H16A H 0.693335 0.615783 0.326030 0.086 Uiso 1 1 calc R U . . .
H16B H 0.748431 0.613592 0.284968 0.086 Uiso 1 1 calc R U . . .
H16C H 0.722199 0.687849 0.305072 0.086 Uiso 1 1 calc R U . . .
C17 C 0.7562(6) 0.5603(7) 0.4730(14) 0.050(4) Uani 1 1 d . . . . .
H17A H 0.729367 0.530414 0.446127 0.060 Uiso 1 1 calc R U . . .
H17B H 0.785635 0.547345 0.432376 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7657(4) 0.5362(6) 0.5871(14) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.7200(6) 0.5356(7) 0.6521(12) 0.039(3) Uani 1 1 d . . . . .
C20 C 0.6759(5) 0.5004(7) 0.6317(12) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.672449 0.471075 0.571746 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6370(5) 0.5097(7) 0.7017(15) 0.047(4) Uani 1 1 d . . . . .
C22 C 0.5885(5) 0.4764(9) 0.6767(18) 0.057(5) Uani 1 1 d . . . . .
C23 C 0.6430(5) 0.5534(7) 0.7874(13) 0.041(3) Uani 1 1 d . . . . .
H23 H 0.616176 0.560293 0.833377 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6859(5) 0.5870(7) 0.8087(14) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.689296 0.615323 0.869670 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7240(5) 0.5791(7) 0.7406(12) 0.037(3) Uani 1 1 d . . . . .
C26 C 0.7745(5) 0.6104(7) 0.7375(13) 0.042(4) Uani 1 1 d . . . . .
C27 C 0.7954(5) 0.6560(8) 0.8060(14) 0.043(3) Uani 1 1 d . . . . .
H27 H 0.778329 0.671350 0.866684 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8433(6) 0.6803(9) 0.7845(15) 0.054(4) Uani 1 1 d . . . . .
H28 H 0.858520 0.713199 0.830270 0.064 Uiso 1 1 calc R U . . .
C29 C 0.8677(5) 0.6562(7) 0.6972(16) 0.045(4) Uani 1 1 d . . . . .
C30 C 0.9187(6) 0.6858(8) 0.6703(17) 0.058(5) Uani 1 1 d . . . . .
C31 C 0.8454(6) 0.6074(8) 0.6316(12) 0.043(4) Uani 1 1 d . . . . .
H31 H 0.862406 0.589564 0.572432 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7982(6) 0.5845(7) 0.6525(12) 0.039(3) Uani 1 1 d . . . . .
C33 C 0.7883(5) 0.4625(7) 0.5793(18) 0.053(4) Uani 1 1 d . . . . .
H33A H 0.801560 0.448794 0.647578 0.079 Uiso 1 1 calc R U . . .
H33B H 0.814552 0.463002 0.527199 0.079 Uiso 1 1 calc R U . . .
H33C H 0.763256 0.428507 0.557948 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.408(14) 4_755 ?
Cd1 O5 2.408(14) . ?
Cd1 O7 2.431(14) . ?
Cd1 O7 2.431(14) 4_755 ?
Cd1 O8 2.323(10) 4_755 ?
Cd1 O8 2.323(10) . ?
Cd1 O12 2.344(14) . ?
Cd2 O3 2.253(11) 4_655 ?
Cd2 O3 2.253(11) . ?
Cd2 O10 2.15(4) . ?
Cd2 O11 2.236(14) 4_655 ?
Cd2 O11 2.236(14) . ?
Cd2 O12 2.411(19) 5_445 ?
Cd3 O1 2.443(11) . ?
Cd3 O1 2.443(11) 4_655 ?
Cd3 O2 2.365(15) 4_655 ?
Cd3 O2 2.365(15) . ?
Cd3 O3 2.329(12) . ?
Cd3 O3 2.329(12) 4_655 ?
Cd3 O9 2.33(2) . ?
Cd4 O1 2.420(12) 7_564 ?
Cd4 O1 2.420(12) 6_664 ?
Cd4 O5 2.594(17) 4_755 ?
Cd4 O5 2.594(17) . ?
Cd4 O6 2.296(12) . ?
Cd4 O6 2.296(12) 4_755 ?
Cd4 O13 2.39(3) . ?
O1 C1 1.28(2) . ?
O2 C1 1.24(2) . ?
O3 C22 1.274(19) . ?
O4 C22 1.28(2) . ?
O5 C12 1.27(2) . ?
O6 C12 1.26(3) . ?
O7 C30 1.23(2) . ?
O8 C30 1.27(3) . ?
O9 H9 0.9194 . ?
O10 H10 0.851(15) . ?
O10 H10 0.851(15) 4_655 ?
O11 H11A 0.8791 . ?
O11 H11B 0.8787 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?
O13 H13 0.851(15) . ?
O13 H13 0.851(15) . ?
O13 H13 0.851(15) 4_755 ?
C1 C2 1.49(2) . ?
C2 C3 1.37(2) . ?
C2 C7 1.36(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(18) . ?
C4 C5 1.384(18) . ?
C4 C8 1.557(19) . ?
C5 C6 1.37(2) . ?
C5 C15 1.474(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.39(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.513(17) . ?
C8 C16 1.52(2) . ?
C8 C17 1.576(19) . ?
C9 C10 1.38(2) . ?
C9 C15 1.37(2) . ?
C10 H10A 0.9500 . ?
C10 C11 1.39(2) . ?
C11 C12 1.47(2) . ?
C11 C13 1.42(3) . ?
C13 H13A 0.9500 . ?
C13 C14 1.37(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.417(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.55(3) . ?
C18 C19 1.50(2) . ?
C18 C32 1.53(2) . ?
C18 C33 1.530(17) . ?
C19 C20 1.41(2) . ?
C19 C25 1.40(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.40(2) . ?
C21 C22 1.51(2) . ?
C21 C23 1.38(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.37(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C25 C26 1.51(2) . ?
C26 C27 1.36(2) . ?
C26 C32 1.36(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.42(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.38(3) . ?
C29 C30 1.54(2) . ?
C29 C31 1.39(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.39(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
O5 Cd1 O5 71.4(6) . 4_755 ?
O5 Cd1 O7 95.1(5) 4_755 4_755 ?
O5 Cd1 O7 95.1(5) . . ?
O5 Cd1 O7 163.4(4) . 4_755 ?
O5 Cd1 O7 163.4(4) 4_755 . ?
O7 Cd1 O7 96.5(6) 4_755 . ?
O8 Cd1 O5 128.0(6) . 4_755 ?
O8 Cd1 O5 128.0(6) 4_755 . ?
O8 Cd1 O5 78.9(5) 4_755 4_755 ?
O8 Cd1 O5 78.9(5) . . ?
O8 Cd1 O7 117.6(5) 4_755 . ?
O8 Cd1 O7 117.6(5) . 4_755 ?
O8 Cd1 O7 55.2(5) . . ?
O8 Cd1 O7 55.2(5) 4_755 4_755 ?
O8 Cd1 O8 87.8(5) . 4_755 ?
O8 Cd1 O12 134.2(3) . . ?
O8 Cd1 O12 134.2(3) 4_755 . ?
O12 Cd1 O5 84.8(5) . . ?
O12 Cd1 O5 84.8(6) . 4_755 ?
O12 Cd1 O7 84.4(4) . 4_755 ?
O12 Cd1 O7 84.4(4) . . ?
O3 Cd2 O3 80.5(6) 4_655 . ?
O3 Cd2 O12 86.7(4) 4_655 5_445 ?
O3 Cd2 O12 86.7(4) . 5_445 ?
O10 Cd2 O3 91.1(6) . 4_655 ?
O10 Cd2 O3 91.1(6) . . ?
O10 Cd2 O11 89.8(6) . 4_655 ?
O10 Cd2 O11 89.8(6) . . ?
O10 Cd2 O12 177.0(8) . 5_445 ?
O11 Cd2 O3 168.1(6) 4_655 4_655 ?
O11 Cd2 O3 168.1(6) . . ?
O11 Cd2 O3 87.6(6) . 4_655 ?
O11 Cd2 O3 87.6(6) 4_655 . ?
O11 Cd2 O11 104.3(10) 4_655 . ?
O11 Cd2 O12 92.0(5) 4_655 5_445 ?
O11 Cd2 O12 92.0(5) . 5_445 ?
O1 Cd3 O1 79.0(5) . 4_655 ?
O2 Cd3 O1 54.0(4) . . ?
O2 Cd3 O1 54.0(4) 4_655 4_655 ?
O2 Cd3 O1 107.4(5) 4_655 . ?
O2 Cd3 O1 107.4(5) . 4_655 ?
O2 Cd3 O2 88.5(7) 4_655 . ?
O3 Cd3 O1 162.6(5) . 4_655 ?
O3 Cd3 O1 99.2(4) 4_655 4_655 ?
O3 Cd3 O1 162.6(5) 4_655 . ?
O3 Cd3 O1 99.2(4) . . ?
O3 Cd3 O2 84.5(4) . . ?
O3 Cd3 O2 140.9(4) 4_655 . ?
O3 Cd3 O2 84.5(4) 4_655 4_655 ?
O3 Cd3 O2 140.9(4) . 4_655 ?
O3 Cd3 O3 77.3(5) . 4_655 ?
O3 Cd3 O9 83.3(5) . . ?
O3 Cd3 O9 83.3(5) 4_655 . ?
O9 Cd3 O1 79.4(5) . 4_655 ?
O9 Cd3 O1 79.4(5) . . ?
O9 Cd3 O2 128.8(4) . 4_655 ?
O9 Cd3 O2 128.8(4) . . ?
O1 Cd4 O1 79.9(5) 7_564 6_664 ?
O1 Cd4 O5 76.5(5) 7_564 4_755 ?
O1 Cd4 O5 76.5(5) 6_664 . ?
O1 Cd4 O5 117.5(4) 7_564 . ?
O1 Cd4 O5 117.5(4) 6_664 4_755 ?
O5 Cd4 O5 65.6(5) . 4_755 ?
O6 Cd4 O1 79.5(4) 4_755 7_564 ?
O6 Cd4 O1 159.1(4) 4_755 6_664 ?
O6 Cd4 O1 159.1(4) . 7_564 ?
O6 Cd4 O1 79.5(4) . 6_664 ?
O6 Cd4 O5 53.7(4) . . ?
O6 Cd4 O5 110.4(4) . 4_755 ?
O6 Cd4 O5 53.7(4) 4_755 4_755 ?
O6 Cd4 O5 110.4(4) 4_755 . ?
O6 Cd4 O6 120.8(6) 4_755 . ?
O6 Cd4 O13 93.1(6) 4_755 . ?
O6 Cd4 O13 93.1(6) . . ?
O13 Cd4 O1 90.5(8) . 6_664 ?
O13 Cd4 O1 90.5(9) . 7_564 ?
O13 Cd4 O5 145.7(4) . 4_755 ?
O13 Cd4 O5 145.7(4) . . ?
Cd4 O1 Cd3 96.9(4) 6_665 . ?
C1 O1 Cd3 89.6(10) . . ?
C1 O1 Cd4 147.3(12) . 6_665 ?
C1 O2 Cd3 94.2(13) . . ?
Cd2 O3 Cd3 100.5(4) . . ?
C22 O3 Cd2 120.7(10) . . ?
C22 O3 Cd3 123.4(12) . . ?
Cd1 O5 Cd4 102.2(4) . . ?
C12 O5 Cd1 121.1(11) . . ?
C12 O5 Cd4 83.8(14) . . ?
C12 O6 Cd4 97.6(10) . . ?
C30 O7 Cd1 88.2(13) . . ?
C30 O8 Cd1 92.2(10) . . ?
Cd3 O9 H9 109.1 . . ?
Cd2 O10 H10 106(10) . . ?
Cd2 O10 H10 106(10) . 4_655 ?
H10 O10 H10 104(7) . 4_655 ?
Cd2 O11 H11A 111.0 . . ?
Cd2 O11 H11B 111.5 . . ?
H11A O11 H11B 102.9 . . ?
Cd1 O12 Cd2 124.5(8) . 5 ?
Cd1 O12 H12A 106.2 . . ?
Cd1 O12 H12B 106.2 . . ?
Cd2 O12 H12A 106.2 5 . ?
Cd2 O12 H12B 106.2 5 . ?
H12A O12 H12B 106.4 . . ?
Cd4 O13 H13 126(10) . 4_755 ?
Cd4 O13 H13 126(10) . . ?
H13 O13 Cd4 126(10) . . ?
H13 O13 H13 103(7) . 4_755 ?
O1 C1 C2 120.0(16) . . ?
O2 C1 O1 120.9(17) . . ?
O2 C1 C2 118.9(18) . . ?
C3 C2 C1 119.0(14) . . ?
C7 C2 C1 120.8(15) . . ?
C7 C2 C3 120.1(14) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(12) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C8 128.5(12) . . ?
C5 C4 C3 119.3(13) . . ?
C5 C4 C8 111.7(11) . . ?
C4 C5 C15 107.4(12) . . ?
C6 C5 C4 122.0(13) . . ?
C6 C5 C15 130.6(12) . . ?
C5 C6 H6 121.6 . . ?
C5 C6 C7 116.8(13) . . ?
C7 C6 H6 121.6 . . ?
C2 C7 C6 122.3(14) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C4 C8 C17 111.8(11) . . ?
C9 C8 C4 99.2(10) . . ?
C9 C8 C16 113.5(12) . . ?
C9 C8 C17 112.6(11) . . ?
C16 C8 C4 111.2(12) . . ?
C16 C8 C17 108.5(12) . . ?
C10 C9 C8 127.5(13) . . ?
C15 C9 C8 112.5(12) . . ?
C15 C9 C10 120.0(13) . . ?
C9 C10 H10A 119.4 . . ?
C9 C10 C11 121.3(16) . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C12 122.4(19) . . ?
C10 C11 C13 117.7(15) . . ?
C13 C11 C12 119.6(16) . . ?
O5 C12 C11 119(2) . . ?
O6 C12 O5 122.6(17) . . ?
O6 C12 C11 118.1(17) . . ?
C11 C13 H13A 118.9 . . ?
C14 C13 C11 122.2(13) . . ?
C14 C13 H13A 118.9 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.9(15) . . ?
C15 C14 H14 121.1 . . ?
C9 C15 C5 109.2(12) . . ?
C9 C15 C14 120.9(14) . . ?
C14 C15 C5 129.8(13) . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 106.4 . . ?
C8 C17 H17B 106.4 . . ?
H17A C17 H17B 106.5 . . ?
C18 C17 C8 123.5(12) . . ?
C18 C17 H17A 106.4 . . ?
C18 C17 H17B 106.4 . . ?
C19 C18 C17 112.4(11) . . ?
C19 C18 C32 100.9(13) . . ?
C19 C18 C33 111.6(11) . . ?
C32 C18 C17 115.9(11) . . ?
C32 C18 C33 110.3(12) . . ?
C33 C18 C17 106.0(14) . . ?
C20 C19 C18 128.2(14) . . ?
C25 C19 C18 112.1(13) . . ?
C25 C19 C20 119.6(14) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.5(14) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C22 119.0(16) . . ?
C23 C21 C20 119.3(13) . . ?
C23 C21 C22 121.5(14) . . ?
O3 C22 O4 123.8(14) . . ?
O3 C22 C21 115.7(16) . . ?
O4 C22 C21 120.5(14) . . ?
C21 C23 H23 118.7 . . ?
C24 C23 C21 122.6(14) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(15) . . ?
C25 C24 H24 120.6 . . ?
C19 C25 C26 106.3(13) . . ?
C24 C25 C19 121.2(14) . . ?
C24 C25 C26 132.5(15) . . ?
C27 C26 C25 128.4(15) . . ?
C27 C26 C32 123.0(14) . . ?
C32 C26 C25 108.6(14) . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.2(16) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(15) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.9(15) . . ?
C28 C29 C31 119.6(13) . . ?
C31 C29 C30 120.5(16) . . ?
O7 C30 O8 123.9(17) . . ?
O7 C30 C29 120.0(18) . . ?
O8 C30 C29 116.0(15) . . ?
C29 C31 H31 119.9 . . ?
C29 C31 C32 120.2(15) . . ?
C32 C31 H31 119.9 . . ?
C26 C32 C18 112.0(13) . . ?
C26 C32 C31 119.1(15) . . ?
C31 C32 C18 128.7(14) . . ?
C18 C33 H33A 109.5 . . ?
C18 C33 H33B 109.5 . . ?
C18 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
Cd1 O5 C12 O6 -86(2) . . . . ?
Cd1 O5 C12 C11 94.7(18) . . . . ?
Cd1 O7 C30 O8 6.7(17) . . . . ?
Cd1 O7 C30 C29 -169.0(13) . . . . ?
Cd1 O8 C30 O7 -7.0(18) . . . . ?
Cd1 O8 C30 C29 168.9(12) . . . . ?
Cd2 O3 C22 O4 45(3) . . . . ?
Cd2 O3 C22 C21 -135.9(11) . . . . ?
Cd3 O1 C1 O2 11.4(19) . . . . ?
Cd3 O1 C1 C2 -162.4(14) . . . . ?
Cd3 O2 C1 O1 -11.8(19) . . . . ?
Cd3 O2 C1 C2 162.1(14) . . . . ?
Cd3 O3 C22 O4 -85(2) . . . . ?
Cd3 O3 C22 C21 93.8(17) . . . . ?
Cd4 O1 C1 O2 -91(3) 6_665 . . . ?
Cd4 O1 C1 C2 95(2) 6_665 . . . ?
Cd4 O5 C12 O6 14.6(17) . . . . ?
Cd4 O5 C12 C11 -164.8(16) . . . . ?
Cd4 O6 C12 O5 -16.6(19) . . . . ?
Cd4 O6 C12 C11 162.8(14) . . . . ?
O1 C1 C2 C3 160.7(16) . . . . ?
O1 C1 C2 C7 -15(2) . . . . ?
O2 C1 C2 C3 -13(2) . . . . ?
O2 C1 C2 C7 171.1(17) . . . . ?
C1 C2 C3 C4 -172.0(15) . . . . ?
C1 C2 C7 C6 176.6(15) . . . . ?
C2 C3 C4 C5 -7(2) . . . . ?
C2 C3 C4 C8 -177.7(13) . . . . ?
C3 C2 C7 C6 1(2) . . . . ?
C3 C4 C5 C6 5(2) . . . . ?
C3 C4 C5 C15 -174.9(13) . . . . ?
C3 C4 C8 C9 174.3(14) . . . . ?
C3 C4 C8 C16 54.6(19) . . . . ?
C3 C4 C8 C17 -66.8(19) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C4 C5 C15 C9 1.0(17) . . . . ?
C4 C5 C15 C14 -175.3(15) . . . . ?
C4 C8 C9 C10 177.8(15) . . . . ?
C4 C8 C9 C15 -2.0(15) . . . . ?
C4 C8 C17 C18 -44.1(16) . . . . ?
C5 C4 C8 C9 2.6(15) . . . . ?
C5 C4 C8 C16 -117.1(13) . . . . ?
C5 C4 C8 C17 121.6(13) . . . . ?
C5 C6 C7 C2 -3(2) . . . . ?
C6 C5 C15 C9 -178.8(15) . . . . ?
C6 C5 C15 C14 5(3) . . . . ?
C7 C2 C3 C4 4(2) . . . . ?
C8 C4 C5 C6 177.5(13) . . . . ?
C8 C4 C5 C15 -2.4(17) . . . . ?
C8 C9 C10 C11 -178.8(15) . . . . ?
C8 C9 C15 C5 0.8(16) . . . . ?
C8 C9 C15 C14 177.5(13) . . . . ?
C8 C17 C18 C19 71.0(16) . . . . ?
C8 C17 C18 C32 -44.4(17) . . . . ?
C8 C17 C18 C33 -167.0(12) . . . . ?
C9 C8 C17 C18 66.6(17) . . . . ?
C9 C10 C11 C12 174.7(16) . . . . ?
C9 C10 C11 C13 1(3) . . . . ?
C10 C9 C15 C5 -179.0(14) . . . . ?
C10 C9 C15 C14 -2(2) . . . . ?
C10 C11 C12 O5 -173.0(18) . . . . ?
C10 C11 C12 O6 8(3) . . . . ?
C10 C11 C13 C14 -1(3) . . . . ?
C11 C13 C14 C15 0(2) . . . . ?
C12 C11 C13 C14 -175.2(16) . . . . ?
C13 C11 C12 O5 1(3) . . . . ?
C13 C11 C12 O6 -178.4(16) . . . . ?
C13 C14 C15 C5 177.9(15) . . . . ?
C13 C14 C15 C9 2(2) . . . . ?
C15 C5 C6 C7 179.4(15) . . . . ?
C15 C9 C10 C11 1(2) . . . . ?
C16 C8 C9 C10 -64.2(19) . . . . ?
C16 C8 C9 C15 116.1(14) . . . . ?
C16 C8 C17 C18 -167.0(12) . . . . ?
C17 C8 C9 C10 59.5(19) . . . . ?
C17 C8 C9 C15 -120.3(14) . . . . ?
C17 C18 C19 C20 55.1(18) . . . . ?
C17 C18 C19 C25 -122.0(13) . . . . ?
C17 C18 C32 C26 118.8(13) . . . . ?
C17 C18 C32 C31 -56.4(19) . . . . ?
C18 C19 C20 C21 -177.5(14) . . . . ?
C18 C19 C25 C24 178.6(12) . . . . ?
C18 C19 C25 C26 -0.7(15) . . . . ?
C19 C18 C32 C26 -2.8(15) . . . . ?
C19 C18 C32 C31 -178.1(15) . . . . ?
C19 C20 C21 C22 175.8(13) . . . . ?
C19 C20 C21 C23 1(2) . . . . ?
C19 C25 C26 C27 179.6(14) . . . . ?
C19 C25 C26 C32 -1.2(15) . . . . ?
C20 C19 C25 C24 1(2) . . . . ?
C20 C19 C25 C26 -178.1(12) . . . . ?
C20 C21 C22 O3 -170.1(15) . . . . ?
C20 C21 C22 O4 9(2) . . . . ?
C20 C21 C23 C24 -2(2) . . . . ?
C21 C23 C24 C25 2(2) . . . . ?
C22 C21 C23 C24 -176.6(14) . . . . ?
C23 C21 C22 O3 5(2) . . . . ?
C23 C21 C22 O4 -176.1(16) . . . . ?
C23 C24 C25 C19 -2(2) . . . . ?
C23 C24 C25 C26 177.0(13) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C24 C25 C26 C32 179.6(14) . . . . ?
C25 C19 C20 C21 -1(2) . . . . ?
C25 C26 C27 C28 -177.7(13) . . . . ?
C25 C26 C32 C18 2.6(16) . . . . ?
C25 C26 C32 C31 178.3(12) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C26 C32 C18 -178.1(13) . . . . ?
C27 C26 C32 C31 -2(2) . . . . ?
C27 C28 C29 C30 176.6(14) . . . . ?
C27 C28 C29 C31 -1(2) . . . . ?
C28 C29 C30 O7 -13(2) . . . . ?
C28 C29 C30 O8 171.4(16) . . . . ?
C28 C29 C31 C32 2(2) . . . . ?
C29 C31 C32 C18 174.8(14) . . . . ?
C29 C31 C32 C26 0(2) . . . . ?
C30 C29 C31 C32 -175.7(13) . . . . ?
C31 C29 C30 O7 165.0(15) . . . . ?
C31 C29 C30 O8 -11(2) . . . . ?
C32 C18 C19 C20 179.1(14) . . . . ?
C32 C18 C19 C25 2.0(14) . . . . ?
C32 C26 C27 C28 3(2) . . . . ?
C33 C18 C19 C20 -64(2) . . . . ?
C33 C18 C19 C25 119.1(16) . . . . ?
C33 C18 C32 C26 -120.9(14) . . . . ?
C33 C18 C32 C31 64(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.009 609.6 124.7 '12 H2O'
2 0.500 0.000 -0.002 609.6 124.7 '12 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.623
####################################################################### 
# 
# 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_2020ep374_a_1a
_database_code_depnum_ccdc_archive 'CCDC 2214499'
loop_
_audit_author_name
_audit_author_address
'James B. Orton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H32 Cd2 O14, 2(H2 O)'
_chemical_formula_sum            'C33 H36 Cd2 O16'
_chemical_formula_weight         913.42
_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'
Cd Cd -0.8075 1.2024 '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      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                   7.7940(3)
_cell_length_b                   14.7078(6)
_cell_length_c                   15.9272(6)
_cell_angle_alpha                67.884(4)
_cell_angle_beta                 86.175(3)
_cell_angle_gamma                82.860(3)
_cell_volume                     1677.93(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9900
_cell_measurement_theta_min      2.6120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 5 -5 0.0127
-3 -5 5 0.0127
-2 -1 -5 0.0377
2 1 5 0.0377
0 1 1 0.0322
0 -1 -1 0.0402
-5 2 -3 0.0400
5 -2 3 0.0400
2 -5 -1 0.0404
-2 5 1 0.0404

_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00  24.00   0.50    6.00    --  -11.20 -60.00  90.00  250
  2  ω   -101.00  24.00   0.50    6.00    --  -11.20 -60.00-120.00  250
  3  ω   -101.00  78.00   0.50    6.00    --  -11.20   0.00-150.00  358
  4  ω   -101.00  24.00   0.50    6.00    --  -11.20 -60.00   0.00  250
  5  ω    -55.00  78.00   0.50    6.00    --  -11.20  41.00-125.55  266
  6  ω    -47.00  -8.00   0.50    6.00    --  -11.20  60.00  30.00   78
  7  ω    -47.00  78.00   0.50    6.00    --  -11.20  57.00 -30.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6284
_reflns_number_total             7689
_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 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.451
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7689
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.059
_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)+(0.0503P)²+4.8301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O17-H17C = O17-H17D
 0.84 with sigma of 0.01
 H17D-O5_$2
 1.9 with sigma of 0.02
 H17C-H17D
 1.33 with sigma of 0.02
 Cd2-H14A \\sim Cd2-H14B
 with sigma of 0.02
3.a Free rotating group:
 O14(H14A,H14B), O16(H16D,H16E), O17(H17C,H17D)
3.b Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B)
3.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C21(H21), C24(H24),
 C25(H25), C28(H28), C29(H29), C32(H32)
3.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
;
_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
Cd1 Cd 0.23316(4) -0.00005(2) 0.61556(2) 0.02130(9) Uani 1 1 d . . . . .
Cd2 Cd 0.76018(4) 0.94575(2) -0.10544(2) 0.02235(9) Uani 1 1 d D . . . .
O1 O 0.2656(4) 0.1201(2) 0.4578(2) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.2857(4) 0.1593(2) 0.5775(2) 0.0309(7) Uani 1 1 d . . . . .
O3 O 0.5978(4) 0.8019(2) -0.0453(2) 0.0293(7) Uani 1 1 d . . . . .
O4 O 0.6511(4) 0.8807(2) 0.0425(2) 0.0254(6) Uani 1 1 d . . . . .
O5 O -0.1580(4) 0.1613(2) 0.2934(2) 0.0295(7) Uani 1 1 d . . . . .
O6 O -0.2150(4) 0.1237(2) 0.4397(2) 0.0242(6) Uani 1 1 d . . . . .
O7 O 0.1737(4) 0.8992(2) 0.0864(2) 0.0242(6) Uani 1 1 d . . . . .
O8 O 0.1102(4) 0.9225(2) 0.2140(2) 0.0288(7) Uani 1 1 d . . . . .
O9 O -0.0617(4) 0.0487(3) 0.6069(2) 0.0331(7) Uani 1 1 d . . . . .
H9A H -0.087954 0.085576 0.552315 0.050 Uiso 1 1 d R U . . .
H9B H -0.088541 0.086096 0.636871 0.050 Uiso 1 1 d R U . . .
O10 O 0.2225(4) 0.0025(2) 0.7644(2) 0.0252(6) Uani 1 1 d . . . . .
H10A H 0.116051 0.016467 0.775776 0.038 Uiso 1 1 d R U . . .
H10B H 0.256365 0.057678 0.729839 0.038 Uiso 1 1 d R U . . .
O11 O 0.5322(4) -0.0436(3) 0.6473(2) 0.0328(7) Uani 1 1 d . . . . .
H11A H 0.581548 -0.064829 0.607867 0.049 Uiso 1 1 d R U . . .
H11B H 0.579124 0.008281 0.639383 0.049 Uiso 1 1 d R U . . .
O12 O 0.5044(4) 1.0392(2) -0.1585(2) 0.0281(7) Uani 1 1 d . . . . .
H12A H 0.458081 1.060792 -0.118850 0.042 Uiso 1 1 d R U . . .
H12B H 0.433041 1.002423 -0.163710 0.042 Uiso 1 1 d R U . . .
O13 O 0.8106(4) 0.8728(2) -0.2159(2) 0.0321(7) Uani 1 1 d . . . . .
H13A H 0.902021 0.892236 -0.247360 0.048 Uiso 1 1 d R U . . .
H13B H 0.729367 0.894768 -0.254554 0.048 Uiso 1 1 d R U . . .
O14 O 1.0196(4) 0.8699(3) -0.0475(3) 0.0405(9) Uani 1 1 d G . . . .
H14A H 1.099606 0.857235 -0.081702 0.061 Uiso 1 1 d DG U . . .
H14B H 1.070445 0.890307 -0.013479 0.061 Uiso 1 1 d DG U . . .
C1 C 0.2895(5) 0.1821(3) 0.4921(3) 0.0207(8) Uani 1 1 d . . . . .
C2 C 0.3240(5) 0.2849(3) 0.4338(3) 0.0196(8) Uani 1 1 d . . . . .
C3 C 0.3265(5) 0.3183(3) 0.3390(3) 0.0175(8) Uani 1 1 d . . . . .
H3 H 0.304586 0.275815 0.309342 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3617(5) 0.4146(3) 0.2889(3) 0.0161(7) Uani 1 1 d . . . . .
C5 C 0.4018(5) 0.4744(3) 0.3335(3) 0.0185(8) Uani 1 1 d . . . . .
C6 C 0.3936(5) 0.4428(3) 0.4278(3) 0.0226(8) Uani 1 1 d . . . . .
H6 H 0.413680 0.485506 0.457544 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3560(5) 0.3485(3) 0.4763(3) 0.0229(8) Uani 1 1 d . . . . .
H7 H 0.351387 0.325628 0.540645 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3738(5) 0.4688(3) 0.1867(3) 0.0164(7) Uani 1 1 d . . . . .
C9 C 0.4346(4) 0.5653(3) 0.1798(3) 0.0166(7) Uani 1 1 d . . . . .
C10 C 0.4520(5) 0.5670(3) 0.2660(3) 0.0185(8) Uani 1 1 d . . . . .
C11 C 0.5151(5) 0.6463(3) 0.2769(3) 0.0228(8) Uani 1 1 d . . . . .
H11 H 0.525998 0.647269 0.335635 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5616(5) 0.7239(3) 0.2000(3) 0.0231(9) Uani 1 1 d . . . . .
H12 H 0.609578 0.777275 0.206372 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5392(5) 0.7248(3) 0.1139(3) 0.0189(8) Uani 1 1 d . . . . .
C14 C 0.4751(5) 0.6448(3) 0.1029(3) 0.0187(8) Uani 1 1 d . . . . .
H14 H 0.459801 0.645185 0.044062 0.022 Uiso 1 1 calc R U . . .
C15 C 0.5977(5) 0.8077(3) 0.0316(3) 0.0231(9) Uani 1 1 d . . . . .
C16 C 0.5079(5) 0.4115(3) 0.1439(3) 0.0223(8) Uani 1 1 d . . . . .
H16A H 0.620104 0.401611 0.172203 0.033 Uiso 1 1 calc R U . . .
H16B H 0.519233 0.449373 0.078688 0.033 Uiso 1 1 calc R U . . .
H16C H 0.469602 0.347274 0.153556 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2017(5) 0.4865(3) 0.1359(3) 0.0165(7) Uani 1 1 d . . . . .
H17A H 0.218805 0.535219 0.073878 0.020 Uiso 1 1 calc R U . . .
H17B H 0.184138 0.423813 0.129775 0.020 Uiso 1 1 calc R U . . .
C18 C 0.0312(5) 0.5226(3) 0.1747(3) 0.0164(7) Uani 1 1 d . . . . .
C19 C -0.1011(5) 0.5555(3) 0.0978(3) 0.0235(9) Uani 1 1 d . . . . .
H19A H -0.100040 0.503489 0.073284 0.035 Uiso 1 1 calc R U . . .
H19B H -0.069983 0.616261 0.049503 0.035 Uiso 1 1 calc R U . . .
H19C H -0.217045 0.567599 0.121871 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0360(5) 0.4415(3) 0.2588(3) 0.0168(8) Uani 1 1 d . . . . .
C21 C -0.0709(5) 0.3481(3) 0.2685(3) 0.0186(8) Uani 1 1 d . . . . .
H21 H -0.052048 0.326453 0.219091 0.022 Uiso 1 1 calc R U . . .
C22 C -0.1347(5) 0.2856(3) 0.3525(3) 0.0195(8) Uani 1 1 d . . . . .
C23 C -0.1714(5) 0.1844(3) 0.3625(3) 0.0219(8) Uani 1 1 d . . . . .
C24 C -0.1641(5) 0.3181(3) 0.4243(3) 0.0235(9) Uani 1 1 d . . . . .
H24 H -0.207768 0.275435 0.480626 0.028 Uiso 1 1 calc R U . . .
C25 C -0.1304(5) 0.4117(3) 0.4147(3) 0.0229(8) Uani 1 1 d . . . . .
H25 H -0.151029 0.433768 0.463742 0.027 Uiso 1 1 calc R U . . .
C26 C -0.0657(5) 0.4732(3) 0.3316(3) 0.0184(8) Uani 1 1 d . . . . .
C27 C -0.0209(5) 0.5747(3) 0.3019(3) 0.0188(8) Uani 1 1 d . . . . .
C28 C -0.0302(5) 0.6386(3) 0.3486(3) 0.0233(9) Uani 1 1 d . . . . .
H28 H -0.067674 0.617490 0.410353 0.028 Uiso 1 1 calc R U . . .
C29 C 0.0155(5) 0.7326(3) 0.3041(3) 0.0237(9) Uani 1 1 d . . . . .
H29 H 0.010065 0.776301 0.335766 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0699(5) 0.7650(3) 0.2129(3) 0.0214(8) Uani 1 1 d . . . . .
C31 C 0.1215(5) 0.8677(3) 0.1670(3) 0.0226(9) Uani 1 1 d . . . . .
C32 C 0.0796(5) 0.7005(3) 0.1661(3) 0.0196(8) Uani 1 1 d . . . . .
H32 H 0.115671 0.722032 0.104160 0.023 Uiso 1 1 calc R U . . .
C33 C 0.0364(5) 0.6052(3) 0.2108(3) 0.0172(8) Uani 1 1 d . . . . .
O16 O 0.3904(4) 0.8605(3) 0.3512(3) 0.0392(8) Uani 1 1 d G . . . .
H16D H 0.492007 0.844394 0.371998 0.059 Uiso 1 1 d G U . . .
H16E H 0.405463 0.880421 0.293972 0.059 Uiso 1 1 d G U . . .
O17 O 0.2961(5) 0.8032(3) -0.1258(3) 0.0442(9) Uani 1 1 d DG . . . .
H17C H 0.403695 0.793449 -0.115959 0.07(2) Uiso 1 1 d DG . . . .
H17D H 0.285749 0.833947 -0.194168 0.9(4) Uiso 1 1 d DG . . . .


_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
Cd1 O1 2.487(3) . ?
Cd1 O2 2.272(3) . ?
Cd1 O5 2.390(3) 2_556 ?
Cd1 O6 2.322(3) 2_556 ?
Cd1 O9 2.318(3) . ?
Cd1 O10 2.380(3) . ?
Cd1 H10B 2.3048 . ?
Cd1 O11 2.375(3) . ?
Cd2 O3 2.444(3) . ?
Cd2 O4 2.330(3) . ?
Cd2 O7 2.528(3) 2_675 ?
Cd2 O8 2.344(3) 2_675 ?
Cd2 O12 2.290(3) . ?
Cd2 O13 2.371(3) . ?
Cd2 O14 2.258(3) . ?
O1 C1 1.263(5) . ?
O2 C1 1.272(5) . ?
O3 C15 1.258(5) . ?
O4 C15 1.272(5) . ?
O5 C23 1.264(5) . ?
O6 C23 1.272(5) . ?
O7 C31 1.249(5) . ?
O8 C31 1.281(5) . ?
O9 H9A 0.8556 . ?
O9 H9B 0.8551 . ?
O10 H10A 0.8543 . ?
O10 H10B 0.8534 . ?
O11 H11A 0.8515 . ?
O11 H11B 0.8506 . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8505 . ?
O13 H13A 0.8580 . ?
O13 H13B 0.8579 . ?
O14 H14A 0.8498 . ?
O14 H14B 0.8495 . ?
C1 C2 1.493(6) . ?
C2 C3 1.400(6) . ?
C2 C7 1.399(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 C5 1.395(5) . ?
C4 C8 1.521(5) . ?
C5 C6 1.395(6) . ?
C5 C10 1.461(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.515(5) . ?
C8 C16 1.545(5) . ?
C8 C17 1.556(5) . ?
C9 C10 1.398(6) . ?
C9 C14 1.389(5) . ?
C10 C11 1.393(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 C14 1.406(5) . ?
C13 C15 1.506(5) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.547(5) . ?
C18 C19 1.548(5) . ?
C18 C20 1.533(5) . ?
C18 C33 1.532(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.383(5) . ?
C20 C26 1.400(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.408(6) . ?
C22 C23 1.497(5) . ?
C22 C24 1.393(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(6) . ?
C26 C27 1.466(5) . ?
C27 C28 1.394(6) . ?
C27 C33 1.408(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(6) . ?
C30 C31 1.504(6) . ?
C30 C32 1.403(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(5) . ?
O16 H16D 0.8504 . ?
O16 H16E 0.8503 . ?
O17 H17C 0.8478 . ?
O17 H17D 1.0139 . ?

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 Cd1 H10B 116.4 . . ?
O2 Cd1 O1 55.11(10) . . ?
O2 Cd1 O5 159.40(11) . 2_556 ?
O2 Cd1 O6 144.62(11) . 2_556 ?
O2 Cd1 O9 90.07(12) . . ?
O2 Cd1 O10 82.07(10) . . ?
O2 Cd1 H10B 61.3 . . ?
O2 Cd1 O11 86.78(12) . . ?
O5 Cd1 O1 144.77(10) 2_556 . ?
O5 Cd1 H10B 98.5 2_556 . ?
O6 Cd1 O1 89.82(10) 2_556 . ?
O6 Cd1 O5 55.94(10) 2_556 2_556 ?
O6 Cd1 O10 133.14(10) 2_556 . ?
O6 Cd1 H10B 153.4 2_556 . ?
O6 Cd1 O11 94.16(11) 2_556 . ?
O9 Cd1 O1 88.37(11) . . ?
O9 Cd1 O5 86.17(12) . 2_556 ?
O9 Cd1 O6 93.78(11) . 2_556 ?
O9 Cd1 O10 88.49(11) . . ?
O9 Cd1 H10B 91.3 . . ?
O9 Cd1 O11 170.19(11) . . ?
O10 Cd1 O1 137.04(10) . . ?
O10 Cd1 O5 77.60(10) . 2_556 ?
O10 Cd1 H10B 20.9 . . ?
O11 Cd1 O1 97.41(11) . . ?
O11 Cd1 O5 93.52(12) . 2_556 ?
O11 Cd1 O10 81.87(11) . . ?
O11 Cd1 H10B 79.0 . . ?
O3 Cd2 O7 145.49(10) . 2_675 ?
O4 Cd2 O3 55.11(10) . . ?
O4 Cd2 O7 92.23(10) . 2_675 ?
O4 Cd2 O8 145.70(10) . 2_675 ?
O4 Cd2 O13 129.88(11) . . ?
O8 Cd2 O3 158.19(11) 2_675 . ?
O8 Cd2 O7 53.51(10) 2_675 2_675 ?
O8 Cd2 O13 84.13(11) 2_675 . ?
O12 Cd2 O3 87.67(11) . . ?
O12 Cd2 O4 92.81(11) . . ?
O12 Cd2 O7 82.70(10) . 2_675 ?
O12 Cd2 O8 85.05(11) . 2_675 ?
O12 Cd2 O13 98.42(11) . . ?
O13 Cd2 O3 76.64(11) . . ?
O13 Cd2 O7 137.50(10) . 2_675 ?
O14 Cd2 O3 97.89(13) . . ?
O14 Cd2 O4 86.24(12) . . ?
O14 Cd2 O7 89.84(12) . 2_675 ?
O14 Cd2 O8 91.51(13) . 2_675 ?
O14 Cd2 O12 172.45(12) . . ?
O14 Cd2 O13 87.89(12) . . ?
C1 O1 Cd1 87.0(2) . . ?
C1 O2 Cd1 96.6(2) . . ?
C15 O3 Cd2 88.8(2) . . ?
C15 O4 Cd2 93.6(3) . . ?
C23 O5 Cd1 89.9(2) . 2_556 ?
C23 O6 Cd1 92.8(2) . 2_556 ?
C31 O7 Cd2 88.8(2) . 2_675 ?
C31 O8 Cd2 96.5(2) . 2_675 ?
Cd1 O9 H9A 110.0 . . ?
Cd1 O9 H9B 109.5 . . ?
H9A O9 H9B 104.1 . . ?
Cd1 O10 H10A 105.8 . . ?
Cd1 O10 H10B 74.6 . . ?
H10A O10 H10B 104.5 . . ?
Cd1 O11 H11A 109.2 . . ?
Cd1 O11 H11B 109.1 . . ?
H11A O11 H11B 104.4 . . ?
Cd2 O12 H12A 109.4 . . ?
Cd2 O12 H12B 109.4 . . ?
H12A O12 H12B 104.5 . . ?
Cd2 O13 H13A 109.9 . . ?
Cd2 O13 H13B 109.6 . . ?
H13A O13 H13B 104.1 . . ?
Cd2 O14 H14A 120.1 . . ?
Cd2 O14 H14B 120.0 . . ?
H14A O14 H14B 104.6 . . ?
O1 C1 O2 121.3(4) . . ?
O1 C1 C2 121.2(4) . . ?
O2 C1 C2 117.5(4) . . ?
C3 C2 C1 122.1(4) . . ?
C7 C2 C1 118.1(4) . . ?
C7 C2 C3 119.7(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 C8 129.8(3) . . ?
C5 C4 C8 110.4(3) . . ?
C4 C5 C10 108.8(3) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 C10 129.8(4) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 H6 120.9 . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.7(4) . . ?
C6 C7 H7 119.1 . . ?
C4 C8 C16 110.6(3) . . ?
C4 C8 C17 115.2(3) . . ?
C9 C8 C4 101.6(3) . . ?
C9 C8 C16 111.2(3) . . ?
C9 C8 C17 111.3(3) . . ?
C16 C8 C17 107.0(3) . . ?
C10 C9 C8 110.7(3) . . ?
C14 C9 C8 129.0(4) . . ?
C14 C9 C10 120.3(4) . . ?
C9 C10 C5 108.4(3) . . ?
C11 C10 C5 130.4(4) . . ?
C11 C10 C9 121.1(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 C15 120.0(4) . . ?
C14 C13 C15 119.3(4) . . ?
C9 C14 C13 118.6(4) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
O3 C15 O4 121.8(4) . . ?
O3 C15 C13 119.7(4) . . ?
O4 C15 C13 118.5(4) . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 107.3 . . ?
C8 C17 H17B 107.3 . . ?
H17A C17 H17B 106.9 . . ?
C18 C17 C8 120.0(3) . . ?
C18 C17 H17A 107.3 . . ?
C18 C17 H17B 107.3 . . ?
C17 C18 C19 105.9(3) . . ?
C20 C18 C17 112.4(3) . . ?
C20 C18 C19 110.0(3) . . ?
C33 C18 C17 117.5(3) . . ?
C33 C18 C19 109.9(3) . . ?
C33 C18 C20 101.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C18 128.7(3) . . ?
C21 C20 C26 120.1(4) . . ?
C26 C20 C18 111.1(3) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 118.7(4) . . ?
C24 C22 C21 120.3(4) . . ?
C24 C22 C23 121.0(4) . . ?
O5 C23 Cd1 62.2(2) . 2_556 ?
O5 C23 O6 121.4(4) . . ?
O5 C23 C22 118.8(4) . . ?
O6 C23 Cd1 59.2(2) . 2_556 ?
O6 C23 C22 119.8(4) . . ?
C22 C23 Cd1 178.6(3) . 2_556 ?
C22 C24 H24 119.6 . . ?
C25 C24 C22 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C20 C26 C27 108.4(3) . . ?
C25 C26 C20 120.9(4) . . ?
C25 C26 C27 130.6(4) . . ?
C28 C27 C26 130.4(4) . . ?
C28 C27 C33 120.7(4) . . ?
C33 C27 C26 108.9(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 C32 119.7(4) . . ?
C32 C30 C31 120.7(4) . . ?
O7 C31 O8 120.8(4) . . ?
O7 C31 C30 121.8(4) . . ?
O8 C31 C30 117.4(4) . . ?
C30 C32 H32 120.2 . . ?
C33 C32 C30 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C27 C33 C18 110.5(3) . . ?
C32 C33 C18 129.7(4) . . ?
C32 C33 C27 119.8(4) . . ?
H16D O16 H16E 104.5 . . ?
H17C O17 H17D 105.6 . . ?

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
Cd1 O1 C1 O2 -0.4(4) . . . . ?
Cd1 O1 C1 C2 179.3(3) . . . . ?
Cd1 O2 C1 O1 0.5(4) . . . . ?
Cd1 O2 C1 C2 -179.3(3) . . . . ?
Cd1 O5 C23 O6 -1.0(4) 2_556 . . . ?
Cd1 O5 C23 C22 178.9(3) 2_556 . . . ?
Cd1 O6 C23 O5 1.1(4) 2_556 . . . ?
Cd1 O6 C23 C22 -178.9(3) 2_556 . . . ?
Cd2 O3 C15 O4 8.4(4) . . . . ?
Cd2 O3 C15 C13 -169.3(3) . . . . ?
Cd2 O4 C15 O3 -8.9(4) . . . . ?
Cd2 O4 C15 C13 168.9(3) . . . . ?
Cd2 O7 C31 O8 5.9(4) 2_675 . . . ?
Cd2 O7 C31 C30 -174.1(3) 2_675 . . . ?
Cd2 O8 C31 O7 -6.4(4) 2_675 . . . ?
Cd2 O8 C31 C30 173.6(3) 2_675 . . . ?
O1 C1 C2 C3 1.9(6) . . . . ?
O1 C1 C2 C7 -177.5(4) . . . . ?
O2 C1 C2 C3 -178.3(4) . . . . ?
O2 C1 C2 C7 2.2(6) . . . . ?
C1 C2 C3 C4 -179.2(3) . . . . ?
C1 C2 C7 C6 178.1(4) . . . . ?
C2 C3 C4 C5 3.1(5) . . . . ?
C2 C3 C4 C8 179.4(4) . . . . ?
C3 C2 C7 C6 -1.4(6) . . . . ?
C3 C4 C5 C6 -5.4(6) . . . . ?
C3 C4 C5 C10 173.6(3) . . . . ?
C3 C4 C8 C9 -174.0(4) . . . . ?
C3 C4 C8 C16 -55.8(5) . . . . ?
C3 C4 C8 C17 65.6(5) . . . . ?
C4 C5 C6 C7 4.2(6) . . . . ?
C4 C5 C10 C9 2.7(4) . . . . ?
C4 C5 C10 C11 -174.6(4) . . . . ?
C4 C8 C9 C10 -0.9(4) . . . . ?
C4 C8 C9 C14 177.6(4) . . . . ?
C4 C8 C17 C18 44.0(5) . . . . ?
C5 C4 C8 C9 2.6(4) . . . . ?
C5 C4 C8 C16 120.8(3) . . . . ?
C5 C4 C8 C17 -117.8(4) . . . . ?
C5 C6 C7 C2 -0.8(6) . . . . ?
C5 C10 C11 C12 176.7(4) . . . . ?
C6 C5 C10 C9 -178.3(4) . . . . ?
C6 C5 C10 C11 4.3(7) . . . . ?
C7 C2 C3 C4 0.2(6) . . . . ?
C8 C4 C5 C6 177.6(3) . . . . ?
C8 C4 C5 C10 -3.4(4) . . . . ?
C8 C9 C10 C5 -1.0(4) . . . . ?
C8 C9 C10 C11 176.6(4) . . . . ?
C8 C9 C14 C13 -176.3(4) . . . . ?
C8 C17 C18 C19 167.0(3) . . . . ?
C8 C17 C18 C20 -72.9(4) . . . . ?
C8 C17 C18 C33 43.8(5) . . . . ?
C9 C8 C17 C18 -71.0(4) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C5 C6 C7 -174.6(4) . . . . ?
C10 C9 C14 C13 2.2(5) . . . . ?
C10 C11 C12 C13 2.7(6) . . . . ?
C11 C12 C13 C14 -2.6(6) . . . . ?
C11 C12 C13 C15 -177.4(4) . . . . ?
C12 C13 C14 C9 0.1(6) . . . . ?
C12 C13 C15 O3 170.9(4) . . . . ?
C12 C13 C15 O4 -6.9(6) . . . . ?
C14 C9 C10 C5 -179.7(3) . . . . ?
C14 C9 C10 C11 -2.1(6) . . . . ?
C14 C13 C15 O3 -4.0(6) . . . . ?
C14 C13 C15 O4 178.2(4) . . . . ?
C15 C13 C14 C9 174.9(3) . . . . ?
C16 C8 C9 C10 -118.6(4) . . . . ?
C16 C8 C9 C14 59.9(5) . . . . ?
C16 C8 C17 C18 167.3(3) . . . . ?
C17 C8 C9 C10 122.2(3) . . . . ?
C17 C8 C9 C14 -59.3(5) . . . . ?
C17 C18 C20 C21 -54.9(5) . . . . ?
C17 C18 C20 C26 126.5(3) . . . . ?
C17 C18 C33 C27 -123.0(4) . . . . ?
C17 C18 C33 C32 60.3(5) . . . . ?
C18 C20 C21 C22 -179.1(4) . . . . ?
C18 C20 C26 C25 178.8(4) . . . . ?
C18 C20 C26 C27 -0.2(4) . . . . ?
C19 C18 C20 C21 62.8(5) . . . . ?
C19 C18 C20 C26 -115.8(4) . . . . ?
C19 C18 C33 C27 115.9(4) . . . . ?
C19 C18 C33 C32 -60.9(5) . . . . ?
C20 C18 C33 C27 -0.3(4) . . . . ?
C20 C18 C33 C32 -177.1(4) . . . . ?
C20 C21 C22 C23 -179.7(3) . . . . ?
C20 C21 C22 C24 0.8(6) . . . . ?
C20 C26 C27 C28 178.9(4) . . . . ?
C20 C26 C27 C33 0.0(4) . . . . ?
C21 C20 C26 C25 0.0(6) . . . . ?
C21 C20 C26 C27 -179.0(3) . . . . ?
C21 C22 C23 O5 -5.9(6) . . . . ?
C21 C22 C23 O6 174.0(4) . . . . ?
C21 C22 C24 C25 -0.4(6) . . . . ?
C22 C24 C25 C26 -0.2(6) . . . . ?
C23 C22 C24 C25 -179.8(4) . . . . ?
C24 C22 C23 O5 173.6(4) . . . . ?
C24 C22 C23 O6 -6.5(6) . . . . ?
C24 C25 C26 C20 0.4(6) . . . . ?
C24 C25 C26 C27 179.1(4) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C25 C26 C27 C33 -178.9(4) . . . . ?
C26 C20 C21 C22 -0.6(6) . . . . ?
C26 C27 C28 C29 -178.1(4) . . . . ?
C26 C27 C33 C18 0.2(4) . . . . ?
C26 C27 C33 C32 177.3(3) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C27 C33 C18 -178.8(4) . . . . ?
C28 C27 C33 C32 -1.7(6) . . . . ?
C28 C29 C30 C31 -179.0(4) . . . . ?
C28 C29 C30 C32 -0.6(6) . . . . ?
C29 C30 C31 O7 178.7(4) . . . . ?
C29 C30 C31 O8 -1.3(6) . . . . ?
C29 C30 C32 C33 -0.4(6) . . . . ?
C30 C32 C33 C18 178.0(4) . . . . ?
C30 C32 C33 C27 1.5(6) . . . . ?
C31 C30 C32 C33 178.0(3) . . . . ?
C32 C30 C31 O7 0.3(6) . . . . ?
C32 C30 C31 O8 -179.7(4) . . . . ?
C33 C18 C20 C21 178.9(4) . . . . ?
C33 C18 C20 C26 0.3(4) . . . . ?
C33 C27 C28 C29 0.8(6) . . . . ?

_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
;
# start Validation Reply Form
_vrf_PLAT971_2020ep374_a_1a      
;
PROBLEM: Check Calcd Resid. Dens. 0.90Ang From Cd2 2.60 eA-3 
RESPONSE: The residual electron density around heavy atoms is a typical Fourier truncation error.
;
# 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_2018ncs0887r1
_database_code_depnum_ccdc_archive 'CCDC 2214500'
loop_
_audit_author_name
_audit_author_address
'James B. Orton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H20 Br4'
_chemical_formula_sum            'C29 H20 Br4'
_chemical_formula_weight         688.09
_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'
Br Br -0.2901 2.4595 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.79840(10)
_cell_length_b                   16.7929(2)
_cell_length_c                   16.4790(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.0820(10)
_cell_angle_gamma                90
_cell_volume                     2410.60(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5510
_cell_measurement_theta_min      2.3210
_shelx_estimated_absorpt_T_max   0.500
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    6.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             1336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 -1 0.1200
-1 -5 0 0.0750
1 5 4 0.0600
-1 -5 -4 0.0600
0 0 -1 0.0850
-1 -5 3 0.1300
-5 3 2 0.1000
-4 5 -4 0.1000
-3 0 5 0.1200

_exptl_crystal_recrystallization_method 
'The material was recrystallised from acetone'
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54497
_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         27.483
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00  24.00   0.50    0.50    --   -9.80 -57.00  90.00  246
  2  ω    -99.00  27.00   0.50    0.50    --   -9.80 -70.00 -90.00  252
  3  ω    -99.00  58.00   0.50    0.50    --   -9.80 -19.00 -60.00  314
  4  ω    -46.00  80.00   0.50    0.50    --   -9.80  70.00  30.00  252
  5  ω    -84.00  42.00   0.50    0.50    --    5.00 -38.00-180.00  252
  6  ω    -47.00   9.00   0.50    0.50    --   -9.80  38.00 -30.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5047
_reflns_number_total             5543
_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 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.050
_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)+(0.0212P)²+1.9005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C19(H19), C21(H21),
 C22(H22), C25(H25), C26(H26), C28(H28)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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
Br1 Br 0.72304(2) 0.58032(2) 0.88636(2) 0.01911(5) Uani 1 1 d . . . . .
Br2 Br 0.14296(2) 0.96038(2) 0.43466(2) 0.01502(5) Uani 1 1 d . . . . .
Br3 Br 0.05390(2) 0.73050(2) 0.35764(2) 0.01721(5) Uani 1 1 d . . . . .
Br4 Br 1.03118(2) 0.49191(2) 0.72039(2) 0.01839(5) Uani 1 1 d . . . . .
C1 C 0.5381(2) 0.73344(10) 0.70267(11) 0.0111(3) Uani 1 1 d . . . . .
C2 C 0.6425(2) 0.69240(11) 0.75834(11) 0.0123(3) Uani 1 1 d . . . . .
H2 H 0.749711 0.701656 0.761774 0.015 Uiso 1 1 calc R U . . .
C3 C 0.5847(2) 0.63723(11) 0.80892(11) 0.0133(4) Uani 1 1 d . . . . .
C4 C 0.4282(2) 0.62219(11) 0.80472(11) 0.0148(4) Uani 1 1 d . . . . .
H4 H 0.392502 0.582681 0.838744 0.018 Uiso 1 1 calc R U . . .
C5 C 0.3247(2) 0.66535(11) 0.75047(11) 0.0137(4) Uani 1 1 d . . . . .
H5 H 0.217474 0.656288 0.747488 0.016 Uiso 1 1 calc R U . . .
C6 C 0.3798(2) 0.72188(11) 0.70067(11) 0.0114(3) Uani 1 1 d . . . . .
C7 C 0.2986(2) 0.77676(11) 0.64021(11) 0.0111(3) Uani 1 1 d . . . . .
C8 C 0.1430(2) 0.78998(11) 0.61618(11) 0.0139(4) Uani 1 1 d . . . . .
H8 H 0.068806 0.761258 0.641095 0.017 Uiso 1 1 calc R U . . .
C9 C 0.0969(2) 0.84560(11) 0.55538(12) 0.0148(4) Uani 1 1 d . . . . .
H9 H -0.009074 0.855112 0.537966 0.018 Uiso 1 1 calc R U . . .
C10 C 0.2076(2) 0.88717(11) 0.52030(11) 0.0125(4) Uani 1 1 d . . . . .
C11 C 0.3644(2) 0.87601(11) 0.54425(11) 0.0120(3) Uani 1 1 d . . . . .
H11 H 0.438353 0.905945 0.520369 0.014 Uiso 1 1 calc R U . . .
C12 C 0.4082(2) 0.81973(10) 0.60403(11) 0.0110(3) Uani 1 1 d . . . . .
C13 C 0.5706(2) 0.79519(11) 0.64003(11) 0.0112(3) Uani 1 1 d . . . . .
C14 C 0.6579(2) 0.86688(11) 0.68179(12) 0.0169(4) Uani 1 1 d . . . . .
H14A H 0.675182 0.906326 0.640228 0.025 Uiso 1 1 calc R U . . .
H14B H 0.756917 0.849044 0.710837 0.025 Uiso 1 1 calc R U . . .
H14C H 0.597284 0.890946 0.720924 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6634(2) 0.76397(10) 0.57289(11) 0.0112(3) Uani 1 1 d . . . . .
H15A H 0.656037 0.804993 0.529365 0.013 Uiso 1 1 calc R U . . .
H15B H 0.772457 0.761660 0.597807 0.013 Uiso 1 1 calc R U . . .
C16 C 0.6245(2) 0.68271(11) 0.52993(11) 0.0109(3) Uani 1 1 d . . . . .
C17 C 0.7108(2) 0.67996(12) 0.45510(12) 0.0153(4) Uani 1 1 d . . . . .
H17A H 0.668865 0.720506 0.415360 0.023 Uiso 1 1 calc R U . . .
H17B H 0.698434 0.627195 0.429621 0.023 Uiso 1 1 calc R U . . .
H17C H 0.820036 0.690435 0.472601 0.023 Uiso 1 1 calc R U . . .
C18 C 0.4538(2) 0.66582(11) 0.50545(11) 0.0109(3) Uani 1 1 d . . . . .
C19 C 0.3501(2) 0.70528(11) 0.44782(11) 0.0116(3) Uani 1 1 d . . . . .
H19 H 0.380887 0.749432 0.417971 0.014 Uiso 1 1 calc R U . . .
C20 C 0.1997(2) 0.67773(11) 0.43546(11) 0.0124(3) Uani 1 1 d . . . . .
C21 C 0.1512(2) 0.61289(11) 0.47769(11) 0.0131(4) Uani 1 1 d . . . . .
H21 H 0.046893 0.596398 0.468454 0.016 Uiso 1 1 calc R U . . .
C22 C 0.2569(2) 0.57251(11) 0.53355(11) 0.0134(4) Uani 1 1 d . . . . .
H22 H 0.226301 0.527609 0.562353 0.016 Uiso 1 1 calc R U . . .
C23 C 0.4084(2) 0.59884(11) 0.54667(11) 0.0113(3) Uani 1 1 d . . . . .
C24 C 0.5442(2) 0.56559(11) 0.59718(11) 0.0115(3) Uani 1 1 d . . . . .
C25 C 0.5612(2) 0.49861(11) 0.64751(11) 0.0132(4) Uani 1 1 d . . . . .
H25 H 0.474396 0.467458 0.655518 0.016 Uiso 1 1 calc R U . . .
C26 C 0.7065(2) 0.47792(11) 0.68581(11) 0.0153(4) Uani 1 1 d . . . . .
H26 H 0.720220 0.432873 0.720949 0.018 Uiso 1 1 calc R U . . .
C27 C 0.8313(2) 0.52378(11) 0.67215(11) 0.0137(4) Uani 1 1 d . . . . .
C28 C 0.8171(2) 0.59173(11) 0.62314(11) 0.0124(3) Uani 1 1 d . . . . .
H28 H 0.904199 0.622649 0.615191 0.015 Uiso 1 1 calc R U . . .
C29 C 0.6710(2) 0.61253(11) 0.58643(11) 0.0114(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.8940(18) . ?
Br2 C10 1.8976(18) . ?
Br3 C20 1.9009(18) . ?
Br4 C27 1.9018(18) . ?
C1 C2 1.387(3) . ?
C1 C6 1.403(2) . ?
C1 C13 1.518(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.467(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.402(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 C11 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 C13 1.525(2) . ?
C13 C14 1.538(2) . ?
C13 C15 1.556(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.553(2) . ?
C16 C17 1.537(2) . ?
C16 C18 1.526(2) . ?
C16 C29 1.522(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.389(3) . ?
C18 C23 1.401(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 C24 1.467(3) . ?
C24 C25 1.393(3) . ?
C24 C29 1.398(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 C28 1.393(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.65(17) . . ?
C2 C1 C13 128.26(16) . . ?
C6 C1 C13 111.07(16) . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.65(17) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 Br1 119.06(14) . . ?
C2 C3 C4 122.28(17) . . ?
C4 C3 Br1 118.66(14) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.48(17) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.14(17) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C7 108.43(16) . . ?
C5 C6 C1 120.65(17) . . ?
C5 C6 C7 130.92(17) . . ?
C8 C7 C6 131.34(17) . . ?
C8 C7 C12 120.36(17) . . ?
C12 C7 C6 108.30(15) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.31(17) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.23(17) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 Br2 118.75(14) . . ?
C9 C10 C11 122.61(17) . . ?
C11 C10 Br2 118.62(14) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.37(16) . . ?
C12 C11 H11 121.3 . . ?
C7 C12 C13 110.97(16) . . ?
C11 C12 C7 121.11(16) . . ?
C11 C12 C13 127.92(16) . . ?
C1 C13 C12 101.18(14) . . ?
C1 C13 C14 111.12(15) . . ?
C1 C13 C15 114.90(14) . . ?
C12 C13 C14 110.15(15) . . ?
C12 C13 C15 111.80(15) . . ?
C14 C13 C15 107.62(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 107.1 . . ?
C13 C15 H15B 107.1 . . ?
H15A C15 H15B 106.8 . . ?
C16 C15 C13 121.06(14) . . ?
C16 C15 H15A 107.1 . . ?
C16 C15 H15B 107.1 . . ?
C17 C16 C15 106.84(14) . . ?
C18 C16 C15 115.44(14) . . ?
C18 C16 C17 111.17(15) . . ?
C29 C16 C15 112.23(15) . . ?
C29 C16 C17 110.29(14) . . ?
C29 C16 C18 100.85(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C16 128.27(16) . . ?
C19 C18 C23 120.69(16) . . ?
C23 C18 C16 110.96(16) . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.49(17) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 Br3 118.83(14) . . ?
C19 C20 C21 122.70(17) . . ?
C21 C20 Br3 118.47(14) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.27(17) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.02(17) . . ?
C23 C22 H22 120.5 . . ?
C18 C23 C24 108.43(16) . . ?
C22 C23 C18 120.76(17) . . ?
C22 C23 C24 130.75(17) . . ?
C25 C24 C23 131.00(17) . . ?
C25 C24 C29 120.66(17) . . ?
C29 C24 C23 108.32(16) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.20(17) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.18(17) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 Br4 118.88(14) . . ?
C26 C27 C28 122.72(17) . . ?
C28 C27 Br4 118.39(14) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 C27 117.50(17) . . ?
C29 C28 H28 121.2 . . ?
C24 C29 C16 111.30(15) . . ?
C28 C29 C16 127.98(16) . . ?
C28 C29 C24 120.69(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C3 C4 C5 177.67(14) . . . . ?
Br2 C10 C11 C12 -177.07(13) . . . . ?
Br3 C20 C21 C22 178.63(13) . . . . ?
Br4 C27 C28 C29 177.99(13) . . . . ?
C1 C2 C3 Br1 -179.59(13) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C6 C7 C8 -178.72(19) . . . . ?
C1 C6 C7 C12 1.7(2) . . . . ?
C1 C13 C15 C16 44.1(2) . . . . ?
C2 C1 C6 C5 -4.3(3) . . . . ?
C2 C1 C6 C7 176.12(16) . . . . ?
C2 C1 C13 C12 -176.34(17) . . . . ?
C2 C1 C13 C14 -59.4(2) . . . . ?
C2 C1 C13 C15 63.1(2) . . . . ?
C2 C3 C4 C5 -2.4(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 C7 -178.22(18) . . . . ?
C5 C6 C7 C8 1.8(3) . . . . ?
C5 C6 C7 C12 -177.74(19) . . . . ?
C6 C1 C2 C3 2.9(3) . . . . ?
C6 C1 C13 C12 2.06(19) . . . . ?
C6 C1 C13 C14 118.98(17) . . . . ?
C6 C1 C13 C15 -118.54(17) . . . . ?
C6 C7 C8 C9 -178.86(18) . . . . ?
C6 C7 C12 C11 179.81(16) . . . . ?
C6 C7 C12 C13 -0.4(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C12 C13 C1 -0.96(19) . . . . ?
C7 C12 C13 C14 -118.58(17) . . . . ?
C7 C12 C13 C15 121.81(16) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C8 C7 C12 C13 180.00(16) . . . . ?
C8 C9 C10 Br2 177.88(14) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C10 C11 C12 C13 179.01(17) . . . . ?
C11 C12 C13 C1 178.82(18) . . . . ?
C11 C12 C13 C14 61.2(2) . . . . ?
C11 C12 C13 C15 -58.4(2) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
C12 C13 C15 C16 -70.5(2) . . . . ?
C13 C1 C2 C3 -178.86(17) . . . . ?
C13 C1 C6 C5 177.12(16) . . . . ?
C13 C1 C6 C7 -2.4(2) . . . . ?
C13 C15 C16 C17 167.09(16) . . . . ?
C13 C15 C16 C18 42.9(2) . . . . ?
C13 C15 C16 C29 -71.9(2) . . . . ?
C14 C13 C15 C16 168.45(16) . . . . ?
C15 C16 C18 C19 65.7(2) . . . . ?
C15 C16 C18 C23 -117.58(17) . . . . ?
C15 C16 C29 C24 119.84(16) . . . . ?
C15 C16 C29 C28 -62.0(2) . . . . ?
C16 C18 C19 C20 179.04(17) . . . . ?
C16 C18 C23 C22 -179.97(16) . . . . ?
C16 C18 C23 C24 -2.4(2) . . . . ?
C17 C16 C18 C19 -56.2(2) . . . . ?
C17 C16 C18 C23 120.52(16) . . . . ?
C17 C16 C29 C24 -121.16(17) . . . . ?
C17 C16 C29 C28 57.0(2) . . . . ?
C18 C16 C29 C24 -3.58(18) . . . . ?
C18 C16 C29 C28 174.53(18) . . . . ?
C18 C19 C20 Br3 179.59(13) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C18 C23 C24 C25 -178.04(18) . . . . ?
C18 C23 C24 C29 0.0(2) . . . . ?
C19 C18 C23 C22 -2.9(3) . . . . ?
C19 C18 C23 C24 174.58(15) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C18 1.1(3) . . . . ?
C21 C22 C23 C24 -175.80(18) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C22 C23 C24 C29 177.24(18) . . . . ?
C23 C18 C19 C20 2.6(3) . . . . ?
C23 C24 C25 C26 176.64(18) . . . . ?
C23 C24 C29 C16 2.4(2) . . . . ?
C23 C24 C29 C28 -175.89(16) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C24 C29 C16 -179.30(15) . . . . ?
C25 C24 C29 C28 2.4(3) . . . . ?
C25 C26 C27 Br4 -176.83(14) . . . . ?
C25 C26 C27 C28 1.9(3) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C28 C29 C16 -179.34(17) . . . . ?
C27 C28 C29 C24 -1.4(3) . . . . ?
C29 C16 C18 C19 -173.14(17) . . . . ?
C29 C16 C18 C23 3.60(18) . . . . ?
C29 C24 C25 C26 -1.3(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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
;
