# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_v3_sq
_database_code_depnum_ccdc_archive 'CCDC 1577559'
_audit_update_record             
;
2017-10-08 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2017-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 Cd Cl2 N2 O2, H2 O'
_chemical_formula_sum            'C18 H16 Cd Cl2 N2 O3'
_chemical_formula_weight         491.63
_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'
Cl Cl 0.1484 0.1585 '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                   26.631(5)
_cell_length_b                   12.879(2)
_cell_length_c                   14.387(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.171(5)
_cell_angle_gamma                90
_cell_volume                     4308.5(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23982
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         3.555
_diffrn_ambient_temperature      293.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4535
_reflns_number_total             5288
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.090
_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)+(0.0401P)²+5.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
;
_atom_sites_solution_hydrogens   difmap
_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
Cd1 Cd 0.27961(2) 0.65524(2) 0.43463(2) 0.03553(9) Uani 1 1 d . . . . .
Cl1 Cl 0.24122(3) 0.84495(4) 0.40343(5) 0.04308(14) Uani 1 1 d . . . . .
Cl2 Cl 0.20054(3) 0.52963(6) 0.32956(6) 0.06046(19) Uani 1 1 d . . . . .
O2 O 0.37737(7) 0.70812(15) 0.53973(16) 0.0507(4) Uani 1 1 d . . . . .
O1 O 0.35956(8) 0.54091(15) 0.51268(17) 0.0530(5) Uani 1 1 d . . . . .
N2 N 0.70091(10) 0.67618(17) 0.21021(18) 0.0453(5) Uani 1 1 d . . . . .
N1 N 0.61749(9) 0.73855(19) 0.60037(18) 0.0473(5) Uani 1 1 d . . . . .
C17 C 0.71733(12) 0.6082(2) 0.2902(2) 0.0471(6) Uani 1 1 d . . . . .
C14 C 0.66916(11) 0.70336(18) 0.3666(2) 0.0401(5) Uani 1 1 d . . . . .
C11 C 0.68538(11) 0.6799(2) 0.5518(2) 0.0447(5) Uani 1 1 d . . . . .
C4 C 0.49626(11) 0.6754(2) 0.6169(2) 0.0408(5) Uani 1 1 d . . . . .
C6 C 0.55453(11) 0.6553(2) 0.6585(2) 0.0450(6) Uani 1 1 d . . . . .
C15 C 0.70260(13) 0.6185(2) 0.3698(2) 0.0486(6) Uani 1 1 d . . . . .
C2 C 0.45738(10) 0.59434(19) 0.59398(18) 0.0382(5) Uani 1 1 d . . . . .
C13 C 0.65177(11) 0.71762(19) 0.4494(2) 0.0404(5) Uani 1 1 d . . . . .
C1 C 0.39422(10) 0.6154(2) 0.54645(19) 0.0412(5) Uani 1 1 d . . . . .
C9 C 0.66765(11) 0.6916(2) 0.6258(2) 0.0477(6) Uani 1 1 d . . . . .
C16 C 0.65227(13) 0.7731(2) 0.2834(2) 0.0504(6) Uani 1 1 d . . . . .
C8 C 0.59630(13) 0.7432(3) 0.6795(3) 0.0546(7) Uani 1 1 d . . . . .
C7 C 0.57379(12) 0.5534(3) 0.6781(3) 0.0598(8) Uani 1 1 d . . . . .
C18 C 0.66911(13) 0.7571(2) 0.2081(2) 0.0526(6) Uani 1 1 d . . . . .
C10 C 0.58408(12) 0.7765(2) 0.5016(2) 0.0537(6) Uani 1 1 d . . . . .
C3 C 0.47713(12) 0.4932(2) 0.6123(2) 0.0523(6) Uani 1 1 d . . . . .
C12 C 0.60060(13) 0.7678(2) 0.4259(2) 0.0528(6) Uani 1 1 d . . . . .
C5 C 0.53597(14) 0.4727(3) 0.6551(3) 0.0657(9) Uani 1 1 d . . . . .
H17 H 0.7442(13) 0.551(2) 0.297(2) 0.048(7) Uiso 1 1 d . . . . .
H15 H 0.7161(13) 0.566(3) 0.424(3) 0.056(8) Uiso 1 1 d . . . . .
H7 H 0.6173(19) 0.542(3) 0.703(3) 0.100(14) Uiso 1 1 d . . . . .
H10 H 0.5490(14) 0.813(2) 0.484(2) 0.049(8) Uiso 1 1 d . . . . .
H12 H 0.5760(16) 0.799(3) 0.359(3) 0.072(10) Uiso 1 1 d . . . . .
H4 H 0.4849(12) 0.746(2) 0.599(2) 0.050(8) Uiso 1 1 d . . . . .
H9 H 0.6883(16) 0.669(2) 0.699(3) 0.065(10) Uiso 1 1 d . . . . .
H18 H 0.6565(17) 0.810(3) 0.149(3) 0.080(11) Uiso 1 1 d . . . . .
H11 H 0.7212(12) 0.648(2) 0.573(2) 0.046(9) Uiso 1 1 d . . . . .
H5 H 0.5481(17) 0.396(3) 0.673(3) 0.090(12) Uiso 1 1 d . . . . .
H3 H 0.4469(16) 0.434(3) 0.600(3) 0.074(10) Uiso 1 1 d . . . . .
H8A H 0.6276(13) 0.737(2) 0.745(3) 0.049(8) Uiso 1 1 d . . . . .
H8B H 0.5800(15) 0.809(3) 0.675(3) 0.063(9) Uiso 1 1 d . . . . .
H16 H 0.6254(16) 0.827(3) 0.272(3) 0.068(10) Uiso 1 1 d . . . . .
O1W O 0.39645(15) 0.9099(2) 0.6039(4) 0.1068(11) Uani 1 1 d . . . . .
H1WA H 0.3948 0.8452 0.5909 0.160 Uiso 1 1 d G . . . .
H1WB H 0.3710 0.9257 0.6208 0.160 Uiso 1 1 d G . . . .


_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 Cl1 2.6016(7) . ?
Cd1 Cl1 2.6448(7) 7_566 ?
Cd1 Cl2 2.4964(7) . ?
Cd1 O2 2.3855(18) . ?
Cd1 O1 2.3730(19) . ?
Cd1 N2 2.396(2) 2_655 ?
Cd1 C1 2.717(2) . ?
Cl1 Cd1 2.6448(7) 7_566 ?
O2 C1 1.263(3) . ?
O1 C1 1.254(3) . ?
N2 Cd1 2.396(2) 2_655 ?
N2 C17 1.338(3) . ?
N2 C18 1.334(4) . ?
N1 C9 1.344(3) . ?
N1 C8 1.498(3) . ?
N1 C10 1.348(4) . ?
C17 C15 1.385(4) . ?
C17 H17 0.99(3) . ?
C14 C15 1.397(4) . ?
C14 C13 1.485(3) . ?
C14 C16 1.384(4) . ?
C11 C13 1.386(4) . ?
C11 C9 1.368(4) . ?
C11 H11 0.94(3) . ?
C4 C6 1.388(3) . ?
C4 C2 1.393(4) . ?
C4 H4 0.95(3) . ?
C6 C8 1.510(4) . ?
C6 C7 1.387(4) . ?
C15 H15 0.97(3) . ?
C2 C1 1.500(3) . ?
C2 C3 1.382(4) . ?
C13 C12 1.392(4) . ?
C9 H9 0.96(4) . ?
C16 C18 1.375(4) . ?
C16 H16 0.95(4) . ?
C8 H8A 0.91(3) . ?
C8 H8B 0.94(4) . ?
C7 C5 1.371(5) . ?
C7 H7 1.04(4) . ?
C18 H18 1.00(4) . ?
C10 C12 1.364(4) . ?
C10 H10 0.96(3) . ?
C3 C5 1.401(4) . ?
C3 H3 1.06(4) . ?
C12 H12 0.95(4) . ?
C5 H5 1.04(4) . ?
O1W H1WA 0.8504 . ?
O1W H1WB 0.8488 . ?

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
Cl1 Cd1 Cl1 85.373(19) . 7_566 ?
Cl1 Cd1 C1 120.87(6) . . ?
Cl1 Cd1 C1 97.79(5) 7_566 . ?
Cl2 Cd1 Cl1 111.07(3) . . ?
Cl2 Cd1 Cl1 93.20(3) . 7_566 ?
Cl2 Cd1 C1 127.50(6) . . ?
O2 Cd1 Cl1 93.26(5) . . ?
O2 Cd1 Cl1 94.27(5) . 7_566 ?
O2 Cd1 Cl2 155.04(5) . . ?
O2 Cd1 N2 83.51(8) . 2_655 ?
O2 Cd1 C1 27.69(7) . . ?
O1 Cd1 Cl1 148.30(5) . . ?
O1 Cd1 Cl1 96.17(6) . 7_566 ?
O1 Cd1 Cl2 100.48(5) . . ?
O1 Cd1 O2 55.04(6) . . ?
O1 Cd1 N2 87.52(8) . 2_655 ?
O1 Cd1 C1 27.46(7) . . ?
N2 Cd1 Cl1 173.57(5) 2_655 7_566 ?
N2 Cd1 Cl1 88.72(5) 2_655 . ?
N2 Cd1 Cl2 91.29(6) 2_655 . ?
N2 Cd1 C1 83.06(8) 2_655 . ?
Cd1 Cl1 Cd1 94.626(19) . 7_566 ?
C1 O2 Cd1 90.91(15) . . ?
C1 O1 Cd1 91.72(15) . . ?
C17 N2 Cd1 123.77(18) . 2_655 ?
C18 N2 Cd1 118.20(17) . 2_655 ?
C18 N2 C17 117.9(2) . . ?
C9 N1 C8 120.2(2) . . ?
C9 N1 C10 120.5(2) . . ?
C10 N1 C8 119.2(2) . . ?
N2 C17 C15 122.9(3) . . ?
N2 C17 H17 119.2(17) . . ?
C15 C17 H17 117.7(17) . . ?
C15 C14 C13 120.9(2) . . ?
C16 C14 C15 118.0(2) . . ?
C16 C14 C13 121.1(2) . . ?
C13 C11 H11 121.8(18) . . ?
C9 C11 C13 120.0(3) . . ?
C9 C11 H11 118.2(18) . . ?
C6 C4 C2 120.5(3) . . ?
C6 C4 H4 115.9(18) . . ?
C2 C4 H4 123.3(18) . . ?
C4 C6 C8 120.4(3) . . ?
C7 C6 C4 119.3(3) . . ?
C7 C6 C8 120.3(3) . . ?
C17 C15 C14 118.7(2) . . ?
C17 C15 H15 117.3(19) . . ?
C14 C15 H15 124.0(19) . . ?
C4 C2 C1 120.8(2) . . ?
C3 C2 C4 119.5(2) . . ?
C3 C2 C1 119.7(2) . . ?
C11 C13 C14 121.1(2) . . ?
C11 C13 C12 118.0(2) . . ?
C12 C13 C14 120.9(2) . . ?
O2 C1 Cd1 61.40(12) . . ?
O2 C1 C2 118.9(2) . . ?
O1 C1 Cd1 60.82(13) . . ?
O1 C1 O2 121.8(2) . . ?
O1 C1 C2 119.3(2) . . ?
C2 C1 Cd1 172.23(16) . . ?
N1 C9 C11 120.8(3) . . ?
N1 C9 H9 114(2) . . ?
C11 C9 H9 126(2) . . ?
C14 C16 H16 121(2) . . ?
C18 C16 C14 119.4(3) . . ?
C18 C16 H16 119(2) . . ?
N1 C8 C6 109.4(2) . . ?
N1 C8 H8A 107.0(19) . . ?
N1 C8 H8B 109(2) . . ?
C6 C8 H8A 111.0(19) . . ?
C6 C8 H8B 113(2) . . ?
H8A C8 H8B 107(3) . . ?
C6 C7 H7 116(2) . . ?
C5 C7 C6 120.9(3) . . ?
C5 C7 H7 122(2) . . ?
N2 C18 C16 123.1(2) . . ?
N2 C18 H18 120(2) . . ?
C16 C18 H18 117(2) . . ?
N1 C10 C12 120.5(3) . . ?
N1 C10 H10 121.0(18) . . ?
C12 C10 H10 118.4(18) . . ?
C2 C3 C5 120.1(3) . . ?
C2 C3 H3 117(2) . . ?
C5 C3 H3 122(2) . . ?
C13 C12 H12 124(2) . . ?
C10 C12 C13 120.2(3) . . ?
C10 C12 H12 116(2) . . ?
C7 C5 C3 119.7(3) . . ?
C7 C5 H5 124(2) . . ?
C3 C5 H5 116(2) . . ?
H1WA O1W H1WB 109.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_zhangh180531_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1847245'
loop_
_audit_author_name
_audit_author_address
'Hai yu Wang'
;Northeast Normal University
China
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 Cd Cl2 N2 O2, H2 O'
_chemical_formula_sum            'C18 H15 Cd Cl2 N2 O3'
_chemical_formula_weight         490.62
_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'
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'
Cl Cl 0.1484 0.1585 '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'

_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                   26.6346(19)
_cell_length_b                   12.7860(10)
_cell_length_c                   14.3789(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.578(2)
_cell_angle_gamma                90
_cell_volume                     4258.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.653
_cell_measurement_theta_min      2.716
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.748
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_temperature      295.42
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3361
_reflns_number_total             4058
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.045
_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)+(0.0198P)²+4.0859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
;
_atom_sites_solution_hydrogens   difmap
_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
Cd1 Cd 0.72032(2) 0.34438(2) 0.56555(2) 0.03291(6) Uani 1 1 d . . . . .
Cl1 Cl 0.75834(3) 0.15335(5) 0.59584(4) 0.03995(13) Uani 1 1 d . . . . .
Cl2 Cl 0.79986(3) 0.46966(6) 0.67298(5) 0.05755(19) Uani 1 1 d . . . . .
O2 O 0.62237(7) 0.29077(14) 0.45834(13) 0.0462(4) Uani 1 1 d . . . . .
O1 O 0.64025(7) 0.45876(14) 0.48757(14) 0.0497(4) Uani 1 1 d . . . . .
N1 N 0.38222(8) 0.25866(17) 0.39843(15) 0.0421(5) Uani 1 1 d . . . . .
N2 N 0.29991(9) 0.32222(16) 0.79046(15) 0.0411(5) Uani 1 1 d . . . . .
C1 C 0.60546(10) 0.3839(2) 0.45257(17) 0.0376(5) Uani 1 1 d . . . . .
C2 C 0.54205(9) 0.40560(19) 0.40490(16) 0.0348(5) Uani 1 1 d . . . . .
C3 C 0.52220(12) 0.5072(2) 0.3872(2) 0.0472(6) Uani 1 1 d . . . . .
C5 C 0.46354(13) 0.5274(3) 0.3447(2) 0.0594(8) Uani 1 1 d . . . . .
C4 C 0.50316(10) 0.3240(2) 0.38174(18) 0.0372(5) Uani 1 1 d . . . . .
C7 C 0.42567(12) 0.4462(3) 0.3212(2) 0.0550(8) Uani 1 1 d . . . . .
C6 C 0.44480(10) 0.3439(2) 0.34047(17) 0.0397(6) Uani 1 1 d . . . . .
C8 C 0.40322(12) 0.2553(3) 0.3189(2) 0.0497(7) Uani 1 1 d . . . . .
C10 C 0.41560(12) 0.2199(2) 0.4970(2) 0.0524(7) Uani 1 1 d . . . . .
C9 C 0.33243(10) 0.3071(2) 0.3738(2) 0.0440(6) Uani 1 1 d . . . . .
C12 C 0.39957(12) 0.2285(2) 0.5736(2) 0.0506(7) Uani 1 1 d . . . . .
C11 C 0.31513(11) 0.3184(2) 0.44811(19) 0.0407(6) Uani 1 1 d . . . . .
C13 C 0.34880(10) 0.28001(19) 0.55102(18) 0.0369(5) Uani 1 1 d . . . . .
C14 C 0.33159(10) 0.29459(18) 0.63383(18) 0.0367(5) Uani 1 1 d . . . . .
C16 C 0.34906(12) 0.2250(2) 0.7181(2) 0.0462(6) Uani 1 1 d . . . . .
C15 C 0.29791(12) 0.3791(2) 0.6303(2) 0.0441(6) Uani 1 1 d . . . . .
C17 C 0.28320(11) 0.3900(2) 0.7095(2) 0.0438(6) Uani 1 1 d . . . . .
C18 C 0.33193(12) 0.2419(2) 0.7929(2) 0.0500(7) Uani 1 1 d . . . . .
O1W O 0.60213(13) 0.0867(3) 0.3947(3) 0.1058(10) Uani 1 1 d . . . . .
H1WA H 0.604(2) 0.156(4) 0.419(4) 0.159 Uiso 1 1 d R . . . .
H1WB H 0.626(2) 0.074(5) 0.389(5) 0.159 Uiso 1 1 d R . . . .
H17 H 0.2608(11) 0.448(2) 0.710(2) 0.053(8) Uiso 1 1 d . . . . .
H15 H 0.2849(10) 0.429(2) 0.5759(19) 0.046(7) Uiso 1 1 d . . . . .
H8A H 0.4233(12) 0.186(2) 0.330(2) 0.052(8) Uiso 1 1 d . . . . .
H11 H 0.2815(10) 0.3533(19) 0.4299(18) 0.043(7) Uiso 1 1 d . . . . .
H18 H 0.3449(11) 0.194(2) 0.849(2) 0.056(8) Uiso 1 1 d . . . . .
H9 H 0.3109(12) 0.332(2) 0.304(2) 0.063(9) Uiso 1 1 d . . . . .
H8B H 0.3714(12) 0.261(2) 0.250(2) 0.060(8) Uiso 1 1 d . . . . .
H7 H 0.3867(13) 0.458(2) 0.295(2) 0.078(10) Uiso 1 1 d . . . . .
H16 H 0.3722(12) 0.169(2) 0.723(2) 0.060(9) Uiso 1 1 d . . . . .
H4 H 0.5158(10) 0.260(2) 0.3960(18) 0.039(7) Uiso 1 1 d . . . . .
H3 H 0.5467(11) 0.561(2) 0.406(2) 0.056(8) Uiso 1 1 d . . . . .
H12 H 0.4239(13) 0.201(2) 0.640(2) 0.068(9) Uiso 1 1 d . . . . .
H5 H 0.4520(13) 0.597(3) 0.332(2) 0.078(10) Uiso 1 1 d . . . . .
H10 H 0.4509(13) 0.188(2) 0.511(2) 0.069(9) Uiso 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
Cd1 Cl1 2.5972(6) . ?
Cd1 Cl1 2.6479(6) 7_656 ?
Cd1 Cl2 2.4919(7) . ?
Cd1 O2 2.3838(16) . ?
Cd1 O1 2.3629(17) . ?
Cd1 N2 2.3998(19) 2_656 ?
Cd1 C1 2.711(2) . ?
Cl1 Cd1 2.6479(6) 7_656 ?
O2 C1 1.262(3) . ?
O1 C1 1.252(3) . ?
N1 C8 1.501(3) . ?
N1 C10 1.343(3) . ?
N1 C9 1.343(3) . ?
N2 Cd1 2.3997(19) 2_656 ?
N2 C17 1.338(3) . ?
N2 C18 1.324(3) . ?
C1 C2 1.502(3) . ?
C2 C3 1.378(4) . ?
C2 C4 1.390(3) . ?
C3 C5 1.392(4) . ?
C3 H3 0.90(3) . ?
C5 C7 1.369(4) . ?
C5 H5 0.93(3) . ?
C4 C6 1.386(3) . ?
C4 H4 0.87(2) . ?
C7 C6 1.381(4) . ?
C7 H7 0.92(3) . ?
C6 C8 1.506(4) . ?
C8 H8A 1.00(3) . ?
C8 H8B 0.93(3) . ?
C10 C12 1.368(4) . ?
C10 H10 0.95(3) . ?
C9 C11 1.364(3) . ?
C9 H9 0.93(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.91(3) . ?
C11 C13 1.387(3) . ?
C11 H11 0.92(2) . ?
C13 C14 1.484(3) . ?
C14 C16 1.386(3) . ?
C14 C15 1.389(3) . ?
C16 C18 1.377(4) . ?
C16 H16 0.92(3) . ?
C15 C17 1.382(3) . ?
C15 H15 0.94(2) . ?
C17 H17 0.95(3) . ?
C18 H18 0.94(3) . ?
O1W H1WA 0.95(5) . ?
O1W H1WB 0.71(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 85.568(18) . 7_656 ?
Cl1 Cd1 C1 98.03(5) 7_656 . ?
Cl1 Cd1 C1 120.48(6) . . ?
Cl2 Cd1 Cl1 111.03(2) . . ?
Cl2 Cd1 Cl1 92.96(2) . 7_656 ?
Cl2 Cd1 C1 127.89(6) . . ?
O2 Cd1 Cl1 92.85(5) . . ?
O2 Cd1 Cl1 94.38(4) . 7_656 ?
O2 Cd1 Cl2 155.49(5) . . ?
O2 Cd1 N2 83.32(7) . 2_656 ?
O2 Cd1 C1 27.73(7) . . ?
O1 Cd1 Cl1 147.94(4) . . ?
O1 Cd1 Cl1 96.39(5) . 7_656 ?
O1 Cd1 Cl2 100.85(5) . . ?
O1 Cd1 O2 55.09(6) . . ?
O1 Cd1 N2 87.02(7) . 2_656 ?
O1 Cd1 C1 27.49(7) . . ?
N2 Cd1 Cl1 173.82(5) 2_656 7_656 ?
N2 Cd1 Cl1 88.82(5) 2_656 . ?
N2 Cd1 Cl2 91.45(5) 2_656 . ?
N2 Cd1 C1 82.61(7) 2_656 . ?
Cd1 Cl1 Cd1 94.433(18) . 7_656 ?
C1 O2 Cd1 90.71(14) . . ?
C1 O1 Cd1 91.92(15) . . ?
C10 N1 C8 119.5(2) . . ?
C10 N1 C9 120.1(2) . . ?
C9 N1 C8 120.2(2) . . ?
C17 N2 Cd1 123.62(17) . 2_656 ?
C18 N2 Cd1 118.97(16) . 2_656 ?
C18 N2 C17 117.3(2) . . ?
O2 C1 Cd1 61.56(11) . . ?
O2 C1 C2 119.2(2) . . ?
O1 C1 Cd1 60.60(12) . . ?
O1 C1 O2 121.7(2) . . ?
O1 C1 C2 119.0(2) . . ?
C2 C1 Cd1 171.92(15) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C4 119.4(2) . . ?
C4 C2 C1 120.5(2) . . ?
C2 C3 C5 120.1(3) . . ?
C2 C3 H3 121.0(18) . . ?
C5 C3 H3 118.9(18) . . ?
C3 C5 H5 117(2) . . ?
C7 C5 C3 119.9(3) . . ?
C7 C5 H5 123.2(19) . . ?
C2 C4 H4 119.5(16) . . ?
C6 C4 C2 120.7(2) . . ?
C6 C4 H4 119.7(16) . . ?
C5 C7 C6 121.0(2) . . ?
C5 C7 H7 121(2) . . ?
C6 C7 H7 118(2) . . ?
C4 C6 C8 120.4(2) . . ?
C7 C6 C4 119.0(2) . . ?
C7 C6 C8 120.7(2) . . ?
N1 C8 C6 109.5(2) . . ?
N1 C8 H8A 106.2(15) . . ?
N1 C8 H8B 108.6(16) . . ?
C6 C8 H8A 110.3(15) . . ?
C6 C8 H8B 110.5(17) . . ?
H8A C8 H8B 112(2) . . ?
N1 C10 C12 120.9(3) . . ?
N1 C10 H10 116.9(18) . . ?
C12 C10 H10 122.2(18) . . ?
N1 C9 C11 120.9(2) . . ?
N1 C9 H9 116.3(18) . . ?
C11 C9 H9 122.8(18) . . ?
C10 C12 C13 120.3(3) . . ?
C10 C12 H12 117.4(19) . . ?
C13 C12 H12 122.3(19) . . ?
C9 C11 C13 120.5(2) . . ?
C9 C11 H11 119.3(15) . . ?
C13 C11 H11 120.2(15) . . ?
C12 C13 C14 121.5(2) . . ?
C11 C13 C12 117.3(2) . . ?
C11 C13 C14 121.2(2) . . ?
C16 C14 C13 121.2(2) . . ?
C16 C14 C15 117.6(2) . . ?
C15 C14 C13 121.2(2) . . ?
C14 C16 H16 119.2(18) . . ?
C18 C16 C14 119.0(3) . . ?
C18 C16 H16 121.8(18) . . ?
C14 C15 H15 121.9(15) . . ?
C17 C15 C14 119.3(2) . . ?
C17 C15 H15 118.8(15) . . ?
N2 C17 C15 122.9(3) . . ?
N2 C17 H17 116.4(16) . . ?
C15 C17 H17 120.7(16) . . ?
N2 C18 C16 123.9(2) . . ?
N2 C18 H18 119.6(17) . . ?
C16 C18 H18 116.4(17) . . ?
H1WA O1W H1WB 112(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
