# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_sad
_database_code_depnum_ccdc_archive 'CCDC 1449816'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.	2019-09-27 downloaded from the CCDC.
;
_audit_creation_date             2019-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Cu2 N6 O2, 2(Cl O4), 6(H2 O)'
_chemical_formula_sum            'C32 H40 Cl2 Cu2 N6 O16'
_chemical_formula_weight         962.68
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.151(5)
_cell_length_b                   10.682(2)
_cell_length_c                   14.443(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.88(3)
_cell_angle_gamma                90
_cell_volume                     3839.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15115
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.075
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.739298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0909 before and 0.0281 after correction.
The Ratio of minimum to maximum transmission is 0.7393.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.37
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15115
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3885
_reflns_number_total             4370
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4370
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.043
_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)+(0.0253P)²+6.5625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H2A-H4CB
 2.7 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Others
 Sof(O4C)=Sof(H4CA)=Sof(H4CB)=0.66666*(1-FVAR(2))
 Sof(O4B)=Sof(H4BA)=Sof(H4BB)=0.66666*FVAR(2)
 Sof(O6B)=Sof(O8B)=Sof(O7B)=1-FVAR(2)
 Sof(O7A)=Sof(O8A)=Sof(O6A)=FVAR(2)
 Fixed Sof: O4A(0.33333) H4AA(0.33333) H4AB(0.33333)
6.a Free rotating group:
 O2(H2A,H2B), O3(H3A,H3B), O4B(H4BA,H4BB), O4A(H4AA,H4AB), O4C(H4CA,H4CB)
6.b Rotating group:
 O1(H1)
6.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C24(H24), C26(H26), C28(H28), C23(H23), C2(H2), C3(H3), C31(H31),
 C25(H25), C30(H30)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55609(2) 0.78386(2) 0.27836(2) 0.01900(7) Uani 1 1 d . U . . .
O1 O 0.50173(4) 0.83461(11) 0.33803(8) 0.0210(2) Uani 1 1 d . U . . .
H1 H 0.5022 0.7857 0.3949 0.031 Uiso 1 1 d GR . . . .
N4 N 0.61388(6) 0.75691(15) 0.40420(11) 0.0240(3) Uani 1 1 d . U . . .
N3 N 0.60969(6) 0.75934(15) 0.20811(11) 0.0240(3) Uani 1 1 d . U . . .
C29 C 0.69164(8) 0.7219(2) 0.58148(15) 0.0378(5) Uani 1 1 d . U . . .
H29 H 0.7178 0.7095 0.6410 0.045 Uiso 1 1 calc R . . . .
C27 C 0.65111(6) 0.66669(17) 0.41312(13) 0.0246(4) Uani 1 1 d . U . . .
C22 C 0.64756(7) 0.66959(17) 0.23561(13) 0.0251(4) Uani 1 1 d . U . . .
N1 N 0.54711(5) 0.57067(13) 0.27305(10) 0.0201(3) Uani 1 1 d . U . . .
C5 C 0.5000 0.5035(2) 0.2500 0.0209(5) Uani 1 2 d S TU P . .
C24 C 0.68284(9) 0.7315(2) 0.10711(17) 0.0417(5) Uani 1 1 d . U . . .
H24 H 0.7078 0.7219 0.0735 0.050 Uiso 1 1 calc R . . . .
C26 C 0.60816(8) 0.8335(2) 0.13221(15) 0.0327(4) Uani 1 1 d . U . . .
H26 H 0.5820 0.8955 0.1147 0.039 Uiso 1 1 calc R . . . .
C28 C 0.69087(7) 0.6481(2) 0.50214(15) 0.0327(4) Uani 1 1 d . U . . .
H28 H 0.7168 0.5863 0.5081 0.039 Uiso 1 1 calc R . . . .
C23 C 0.68506(8) 0.6548(2) 0.18559(15) 0.0348(4) Uani 1 1 d . U . . .
H23 H 0.7115 0.5936 0.2049 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5000 0.3723(2) 0.2500 0.0317(6) Uani 1 2 d S TU P . .
C2 C 0.59595(8) 0.37706(19) 0.29643(19) 0.0410(5) Uani 1 1 d . U . . .
H2 H 0.6290 0.3365 0.3123 0.049 Uiso 1 1 calc R . . . .
C3 C 0.54973(8) 0.3096(2) 0.2739(2) 0.0473(6) Uani 1 1 d . U . . .
H3 H 0.5509 0.2225 0.2743 0.057 Uiso 1 1 calc R . . . .
C1 C 0.59352(7) 0.50879(17) 0.29555(13) 0.0240(3) Uani 1 1 d . U . . .
C31 C 0.61534(8) 0.8285(2) 0.48135(14) 0.0312(4) Uani 1 1 d . U . . .
H31 H 0.5896 0.8911 0.4739 0.037 Uiso 1 1 calc R . . . .
C25 C 0.64356(9) 0.8219(2) 0.07908(17) 0.0405(5) Uani 1 1 d . U . . .
H25 H 0.6410 0.8734 0.0260 0.049 Uiso 1 1 calc R . . . .
C30 C 0.65342(9) 0.8134(2) 0.57160(15) 0.0387(5) Uani 1 1 d . U . . .
H30 H 0.6531 0.8638 0.6240 0.046 Uiso 1 1 calc R . . . .
Cl1 Cl 0.67879(2) 1.05426(4) 0.34267(3) 0.02758(10) Uani 1 1 d . U . . .
O7A O 0.6891(4) 1.1697(9) 0.3011(5) 0.0483(17) Uani 0.56(3) 1 d . U . A 1
O5 O 0.62105(6) 1.03997(17) 0.31575(16) 0.0550(5) Uani 1 1 d . U . . .
O6B O 0.7009(6) 0.9742(15) 0.2860(9) 0.047(2) Uani 0.44(3) 1 d . U . A 2
O8B O 0.6949(5) 1.013(2) 0.4381(8) 0.065(3) Uani 0.44(3) 1 d . U . A 2
C21 C 0.64716(6) 0.58582(17) 0.32253(14) 0.0249(4) Uani 1 1 d . U . . .
C32 C 0.69550(7) 0.4956(2) 0.34598(16) 0.0337(4) Uani 1 1 d . U . . .
H32A H 0.7283 0.5431 0.3636 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.6934 0.4454 0.2898 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.6949 0.4423 0.3992 0.051 Uiso 1 1 calc GR . . . .
O2 O 0.50247(7) 0.69918(16) 0.50714(12) 0.0430(4) Uani 1 1 d . U . . .
H2A H 0.5015 0.7591 0.5451 0.065 Uiso 1 1 d DG . . . .
H2B H 0.4762 0.6501 0.5019 0.065 Uiso 1 1 d G . . . .
O3 O 0.42791(8) 0.50427(19) 0.46874(19) 0.0684(6) Uani 1 1 d . U . . .
H3A H 0.4457 0.4381 0.4672 0.103 Uiso 1 1 d G . . . .
H3B H 0.3918 0.5031 0.4447 0.103 Uiso 1 1 d G . . . .
O4B O 0.4761(3) 0.9219(5) 0.6030(6) 0.046(2) Uani 0.367(11) 1 d . U . B 2
H4BA H 0.4847 0.9985 0.6124 0.070 Uiso 0.367(11) 1 d G . . B 2
H4BB H 0.4459 0.9098 0.6130 0.070 Uiso 0.367(11) 1 d G . . B 2
O4A O 0.5237(2) 0.9196(5) 0.6296(5) 0.0433(12) Uani 0.3333 1 d . U . C 1
H4AA H 0.5094 0.9920 0.6215 0.065 Uiso 0.3333 1 d G . . C 1
H4AB H 0.5556 0.9247 0.6678 0.065 Uiso 0.3333 1 d G . . C 1
O4C O 0.4988(5) 0.9358(6) 0.5716(7) 0.051(3) Uani 0.299(11) 1 d . U . B 3
H4CA H 0.4987 0.9677 0.5176 0.076 Uiso 0.299(11) 1 d G . . B 3
H4CB H 0.5025 0.9829 0.6307 0.076 Uiso 0.299(11) 1 d DG . . B 3
O8A O 0.7074(5) 1.0640(13) 0.4464(5) 0.058(2) Uani 0.56(3) 1 d . U . A 1
O6A O 0.7021(5) 0.9549(12) 0.3042(11) 0.071(3) Uani 0.56(3) 1 d . U . A 1
O7B O 0.6918(5) 1.1792(8) 0.332(2) 0.083(4) Uani 0.44(3) 1 d . U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.7934(8) 2_655 ?
Cu1 O1 1.9609(13) 2_655 ?
Cu1 O1 1.9520(12) . ?
Cu1 N4 1.9959(16) . ?
Cu1 N3 1.9840(16) . ?
Cu1 N1 2.2883(15) . ?
O1 Cu1 1.9609(13) 2_655 ?
O1 H1 0.9700 . ?
N4 C27 1.348(2) . ?
N4 C31 1.342(2) . ?
N3 C22 1.348(2) . ?
N3 C26 1.343(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.386(3) . ?
C29 C30 1.374(3) . ?
C27 C28 1.397(3) . ?
C27 C21 1.545(3) . ?
C22 C23 1.394(3) . ?
C22 C21 1.544(3) . ?
N1 C5 1.3751(18) . ?
N1 C1 1.332(2) . ?
C5 N1 1.3751(18) 2_655 ?
C5 C4 1.402(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(3) . ?
C24 C25 1.377(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.377(3) . ?
C28 H28 0.9300 . ?
C23 H23 0.9300 . ?
C4 C3 1.408(2) 2_655 ?
C4 C3 1.408(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(3) . ?
C2 C1 1.409(3) . ?
C3 H3 0.9300 . ?
C1 C21 1.569(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(3) . ?
C25 H25 0.9300 . ?
C30 H30 0.9300 . ?
Cl1 O7A 1.433(7) . ?
Cl1 O5 1.4471(16) . ?
Cl1 O6B 1.423(11) . ?
Cl1 O8B 1.383(10) . ?
Cl1 O8A 1.459(8) . ?
Cl1 O6A 1.419(10) . ?
Cl1 O7B 1.397(10) . ?
C21 C32 1.542(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O2 H2A 0.8484 . ?
O2 H2B 0.8489 . ?
O3 H3A 0.8494 . ?
O3 H3B 0.9004 . ?
O4B H4BA 0.8494 . ?
O4B H4BB 0.8535 . ?
O4A H4AA 0.8511 . ?
O4A H4AB 0.8490 . ?
O4C H4CA 0.8501 . ?
O4C H4CB 0.9700 . ?

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 Cu1 Cu1 44.32(4) 2_655 2_655 ?
O1 Cu1 Cu1 44.58(4) . 2_655 ?
O1 Cu1 O1 80.05(6) . 2_655 ?
O1 Cu1 N4 95.08(6) . . ?
O1 Cu1 N4 171.69(6) 2_655 . ?
O1 Cu1 N3 94.48(6) 2_655 . ?
O1 Cu1 N3 170.81(6) . . ?
O1 Cu1 N1 102.12(5) . . ?
O1 Cu1 N1 101.66(5) 2_655 . ?
N4 Cu1 Cu1 134.47(5) . 2_655 ?
N4 Cu1 N1 85.88(6) . . ?
N3 Cu1 Cu1 133.90(5) . 2_655 ?
N3 Cu1 N4 89.45(6) . . ?
N3 Cu1 N1 86.15(6) . . ?
N1 Cu1 Cu1 84.40(3) . 2_655 ?
Cu1 O1 Cu1 91.10(5) . 2_655 ?
Cu1 O1 H1 113.8 . . ?
Cu1 O1 H1 112.5 2_655 . ?
C27 N4 Cu1 120.86(12) . . ?
C31 N4 Cu1 119.61(13) . . ?
C31 N4 C27 119.52(16) . . ?
C22 N3 Cu1 120.92(12) . . ?
C26 N3 Cu1 119.41(13) . . ?
C26 N3 C22 119.67(16) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.58(18) . . ?
N4 C27 C28 120.08(17) . . ?
N4 C27 C21 117.43(15) . . ?
C28 C27 C21 122.49(16) . . ?
N3 C22 C23 119.87(18) . . ?
N3 C22 C21 117.65(15) . . ?
C23 C22 C21 122.48(17) . . ?
C5 N1 Cu1 127.03(12) . . ?
C1 N1 Cu1 114.16(11) . . ?
C1 N1 C5 118.82(16) . . ?
N1 C5 N1 117.1(2) . 2_655 ?
N1 C5 C4 121.43(10) 2_655 . ?
N1 C5 C4 121.43(10) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.69(19) . . ?
N3 C26 H26 118.5 . . ?
N3 C26 C25 123.0(2) . . ?
C25 C26 H26 118.5 . . ?
C29 C28 C27 119.84(18) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.85(19) . . ?
C24 C23 H23 120.1 . . ?
C5 C4 C3 118.40(13) . 2_655 ?
C5 C4 C3 118.40(13) . . ?
C3 C4 C3 123.2(3) 2_655 . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.59(18) . . ?
C1 C2 H2 120.2 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
N1 C1 C2 122.22(16) . . ?
N1 C1 C21 118.61(15) . . ?
C2 C1 C21 119.17(15) . . ?
N4 C31 H31 118.5 . . ?
N4 C31 C30 122.93(19) . . ?
C30 C31 H31 118.5 . . ?
C24 C25 C26 117.9(2) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C29 C30 C31 118.0(2) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
O7A Cl1 O5 107.1(4) . . ?
O7A Cl1 O8A 105.4(6) . . ?
O5 Cl1 O8A 116.6(5) . . ?
O6B Cl1 O5 110.9(6) . . ?
O8B Cl1 O5 102.0(5) . . ?
O8B Cl1 O6B 109.2(8) . . ?
O8B Cl1 O7B 113.8(6) . . ?
O6A Cl1 O7A 108.7(6) . . ?
O6A Cl1 O5 110.8(5) . . ?
O6A Cl1 O8A 108.0(7) . . ?
O7B Cl1 O5 109.9(5) . . ?
O7B Cl1 O6B 110.8(9) . . ?
C27 C21 C1 109.02(14) . . ?
C22 C21 C27 110.44(15) . . ?
C22 C21 C1 109.31(14) . . ?
C32 C21 C27 109.04(15) . . ?
C32 C21 C22 109.32(15) . . ?
C32 C21 C1 109.70(15) . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H2A O2 H2B 109.8 . . ?
H3A O3 H3B 119.6 . . ?
H4BA O4B H4BB 109.4 . . ?
H4AA O4A H4AB 109.6 . . ?
H4CA O4C H4CB 124.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.97 1.86 2.834(2) 177.1 .
O2 H2A O4B 0.85 2.12 2.939(6) 161.5 .
O2 H2A O4A 0.85 2.08 2.895(6) 160.4 .
O2 H2A O4C 0.85 1.93 2.706(6) 151.1 .
O2 H2B O3 0.85 1.97 2.789(3) 162.0 .
O3 H3A O2 0.85 1.95 2.787(3) 166.5 5_666
O4B H4BA O1 0.85 1.91 2.743(5) 165.5 5_676
O4B H4BB O5 0.85 2.35 3.135(10) 152.9 5_676
O4A H4AA O1 0.85 1.99 2.782(5) 154.5 5_676
O4A H4AB O5 0.85 2.32 3.113(6) 155.1 6_576
O4C H4CA O4C 0.85 1.67 2.50(2) 165.2 5_676
O4C H4CB O1 0.97 2.01 2.780(6) 134.6 5_676

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