# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_1864_sqd
_database_code_depnum_ccdc_archive 'CCDC 1951144'
loop_
_audit_author_name
_audit_author_address
'JIan-ping Ma'
;shandong normal university
China
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C15 H11 Cd N7 O4'
_chemical_formula_sum            'C15 H11 Cd N7 O4'
_chemical_formula_weight         465.71
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.0679(7)
_cell_length_b                   13.5283(7)
_cell_length_c                   12.1868(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.839(5)
_cell_angle_gamma                90
_cell_volume                     2291.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4296
_cell_measurement_temperature    102(4)
_cell_measurement_theta_max      28.9240
_cell_measurement_theta_min      3.6670
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.3496
_exptl_crystal_description       block
_exptl_crystal_F_000             917.1552
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10959
_diffrn_reflns_theta_full        25.6794
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  92.00   1.00    6.01    --   18.80  19.00 -30.00  115
  2  ω      3.00  30.00   1.00    6.01    --   18.80 -99.00-180.00   27
  3  ω     -7.00  49.00   1.00    6.01    --   18.80 -99.00  90.00   56
  4  ω     41.00  92.00   1.00    6.01    --   18.80-178.00  90.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0294577000
_diffrn_orient_matrix_UB_12      0.0361092000
_diffrn_orient_matrix_UB_13      -0.0202901000
_diffrn_orient_matrix_UB_21      -0.0113570000
_diffrn_orient_matrix_UB_22      0.0339480000
_diffrn_orient_matrix_UB_23      0.0404762000
_diffrn_orient_matrix_UB_31      0.0401419000
_diffrn_orient_matrix_UB_32      -0.0169020000
_diffrn_orient_matrix_UB_33      0.0376805000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3664
_reflns_number_total             4344
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9307
_refine_diff_density_min         -0.5794
_refine_diff_density_rms         0.0953
_refine_ls_d_res_high            0.8201
_refine_ls_d_res_low             6.7641
_refine_ls_goodness_of_fit_ref   1.0255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.0255
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+2.9598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0717
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C4(H4), C12(H12), C13(H13), C5(H5), C2(H2), C1(H1),
 C14(H14), C15(H15)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cd1 Cd 0.239892(14) 0.480019(16) 1.177021(17) 0.01988(8) Uani 1.000000 .
O3 O 0.13032(18) 0.4644(2) 1.00530(19) 0.0423(6) Uani 1.000000 .
O1 O 0.29897(17) 0.07305(18) 0.85292(18) 0.0382(6) Uani 1.000000 .
N2 N 0.14980(19) 0.1581(2) 0.7274(2) 0.0309(6) Uani 1.000000 .
N6 N 0.62265(18) 0.0734(2) 1.2980(2) 0.0310(7) Uani 1.000000 .
N1 N -0.13237(19) 0.4056(2) 0.7672(2) 0.0300(6) Uani 1.000000 .
N3 N 0.19094(19) 0.2065(2) 0.8216(2) 0.0320(7) Uani 1.000000 .
N4 N 0.32545(19) 0.3484(2) 1.0983(2) 0.0361(7) Uani 1.000000 .
O4 O 0.1176(2) 0.5489(2) 0.8529(2) 0.0597(8) Uani 1.000000 .
N7 N 0.1580(2) 0.5344(3) 0.9491(2) 0.0402(8) Uani 1.000000 .
C6 C 0.0672(2) 0.1894(3) 0.6801(3) 0.0347(8) Uani 1.000000 .
H6 H 0.0441(2) 0.1586(3) 0.6131(3) 0.0416(10) Uiso 1.000000 R
C9 C 0.2866(2) 0.3004(3) 1.0072(3) 0.0336(8) Uani 1.000000 .
H9 H 0.2372(2) 0.3313(3) 0.9600(3) 0.0404(10) Uiso 1.000000 R
N5 N 0.4991(2) 0.1631(2) 1.2243(2) 0.0414(8) Uani 1.000000 .
C10 C 0.3963(2) 0.3030(3) 1.1669(3) 0.0390(9) Uani 1.000000 .
H10 H 0.4245(2) 0.3355(3) 1.2309(3) 0.0468(11) Uiso 1.000000 R
C3 C 0.0031(2) 0.2659(3) 0.7143(3) 0.0329(8) Uani 1.000000 .
C8 C 0.3150(2) 0.2072(3) 0.9781(3) 0.0302(8) Uani 1.000000 .
C4 C 0.0172(3) 0.3178(3) 0.8113(3) 0.0507(11) Uani 1.000000 .
H4 H 0.0727(3) 0.3076(3) 0.8623(3) 0.0608(13) Uiso 1.000000 R
C7 C 0.2670(2) 0.1564(3) 0.8753(3) 0.0306(8) Uani 1.000000 .
C12 C 0.3887(2) 0.1607(3) 1.0477(3) 0.0334(8) Uani 1.000000 .
H12 H 0.4110(2) 0.0988(3) 1.0302(3) 0.0401(10) Uiso 1.000000 R
C13 C 0.5699(2) 0.1012(2) 1.2046(2) 0.0261(7) Uani 1.000000 .
H13 H 0.5800(2) 0.0809(2) 1.1343(2) 0.0313(9) Uiso 1.000000 R
C11 C 0.4285(2) 0.2093(3) 1.1451(3) 0.0364(9) Uani 1.000000 .
C5 C -0.0501(3) 0.3852(3) 0.8342(3) 0.0480(10) Uani 1.000000 .
H5 H -0.0377(3) 0.4191(3) 0.9013(3) 0.0576(13) Uiso 1.000000 R
C2 C -0.0794(3) 0.2888(4) 0.6420(4) 0.0611(13) Uani 1.000000 .
H2 H -0.0924(3) 0.2577(4) 0.5732(4) 0.0733(16) Uiso 1.000000 R
C1 C -0.1433(3) 0.3587(4) 0.6725(4) 0.0606(13) Uani 1.000000 .
H1 H -0.1978(3) 0.3731(4) 0.6215(4) 0.0727(16) Uiso 1.000000 R
C14 C 0.5799(3) 0.1142(4) 1.3819(3) 0.0704(16) Uani 1.000000 .
H14 H 0.6008(3) 0.1051(4) 1.4574(3) 0.085(2) Uiso 1.000000 R
C15 C 0.5045(3) 0.1682(4) 1.3392(3) 0.0794(19) Uani 1.000000 .
H15 H 0.4633(3) 0.2028(4) 1.3783(3) 0.095(2) Uiso 1.000000 R
O2 O 0.2234(2) 0.5876(3) 0.9944(2) 0.0635(9) Uani 1.000000 .


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 O3 2.410(2) . ?
Cd1 O1 2.292(2) 4_566 ?
Cd1 N2 2.390(3) 4_566 ?
Cd1 N6 2.290(3) 2_657 ?
Cd1 N1 2.337(3) 3_567 ?
Cd1 N4 2.428(3) . ?
O3 N7 1.265(4) . ?
O1 C7 1.258(4) . ?
N2 N3 1.371(3) . ?
N2 C6 1.287(4) . ?
N6 C13 1.314(4) . ?
N6 C14 1.380(5) . ?
N1 C5 1.339(4) . ?
N1 C1 1.305(5) . ?
N3 C7 1.349(4) . ?
N4 C9 1.330(4) . ?
N4 C10 1.346(4) . ?
O4 N7 1.237(4) . ?
N7 O2 1.230(4) . ?
C6 H6 0.9300 . ?
C6 C3 1.475(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.385(5) . ?
N5 C13 1.351(4) . ?
N5 C11 1.420(4) . ?
N5 C15 1.393(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(5) . ?
C3 C4 1.364(5) . ?
C3 C2 1.380(5) . ?
C8 C7 1.497(4) . ?
C8 C12 1.386(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.396(4) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.394(6) . ?
C1 H1 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.327(5) . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O3 151.18(9) 4_566 . ?
N2 Cd1 O3 81.99(9) 4_566 . ?
N2 Cd1 O1 69.23(8) 4_566 4_566 ?
N6 Cd1 O3 125.33(9) 2_657 . ?
N6 Cd1 O1 82.58(8) 2_657 4_566 ?
N6 Cd1 N2 150.11(9) 2_657 4_566 ?
N1 Cd1 O3 87.40(9) 3_567 . ?
N1 Cd1 O1 95.35(9) 3_567 4_566 ?
N1 Cd1 N2 92.88(10) 3_567 4_566 ?
N1 Cd1 N6 99.62(10) 3_567 2_657 ?
N4 Cd1 O3 83.24(8) . . ?
N4 Cd1 O1 90.52(10) . 4_566 ?
N4 Cd1 N2 80.96(10) . 4_566 ?
N4 Cd1 N6 89.85(10) . 2_657 ?
N4 Cd1 N1 169.42(9) . 3_567 ?
N7 O3 Cd1 101.3(2) . . ?
C7 O1 Cd1 113.12(19) . 4_565 ?
N3 N2 Cd1 114.63(18) . 4_565 ?
C6 N2 Cd1 128.3(2) . 4_565 ?
C6 N2 N3 117.0(3) . . ?
C13 N6 Cd1 128.7(2) . 2_647 ?
C14 N6 Cd1 125.3(2) . 2_647 ?
C14 N6 C13 106.0(3) . . ?
C5 N1 Cd1 119.8(2) . 3_567 ?
C1 N1 Cd1 125.8(2) . 3_567 ?
C1 N1 C5 114.4(3) . . ?
C7 N3 N2 111.5(3) . . ?
C9 N4 Cd1 121.5(2) . . ?
C10 N4 Cd1 117.0(2) . . ?
C10 N4 C9 117.8(3) . . ?
O4 N7 O3 119.8(3) . . ?
O2 N7 O3 117.8(3) . . ?
O2 N7 O4 122.4(4) . . ?
H6 C6 N2 114.6(2) . . ?
C3 C6 N2 130.8(3) . . ?
C3 C6 H6 114.58(18) . . ?
H9 C9 N4 117.97(19) . . ?
C8 C9 N4 124.1(3) . . ?
C8 C9 H9 117.97(18) . . ?
C11 N5 C13 127.6(3) . . ?
C15 N5 C13 106.4(3) . . ?
C15 N5 C11 125.8(3) . . ?
H10 C10 N4 118.96(19) . . ?
C11 C10 N4 122.1(3) . . ?
C11 C10 H10 118.96(19) . . ?
C4 C3 C6 126.3(3) . . ?
C2 C3 C6 117.9(3) . . ?
C2 C3 C4 115.7(3) . . ?
C7 C8 C9 121.5(3) . . ?
C12 C8 C9 118.4(3) . . ?
C12 C8 C7 120.2(3) . . ?
H4 C4 C3 119.8(2) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8(2) . . ?
N3 C7 O1 129.0(3) . . ?
C8 C7 O1 117.6(3) . . ?
C8 C7 N3 113.4(3) . . ?
H12 C12 C8 120.96(19) . . ?
C11 C12 C8 118.1(3) . . ?
C11 C12 H12 120.96(19) . . ?
N5 C13 N6 110.9(3) . . ?
H13 C13 N6 124.55(18) . . ?
H13 C13 N5 124.55(17) . . ?
C10 C11 N5 119.2(3) . . ?
C12 C11 N5 121.2(3) . . ?
C12 C11 C10 119.6(3) . . ?
C4 C5 N1 124.8(3) . . ?
H5 C5 N1 117.6(2) . . ?
H5 C5 C4 117.6(2) . . ?
H2 C2 C3 120.2(2) . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.2(2) . . ?
C2 C1 N1 124.9(4) . . ?
H1 C1 N1 117.5(2) . . ?
H1 C1 C2 117.5(2) . . ?
H14 C14 N6 124.97(19) . . ?
C15 C14 N6 110.1(3) . . ?
C15 C14 H14 125.0(2) . . ?
C14 C15 N5 106.4(4) . . ?
H15 C15 N5 126.8(2) . . ?
H15 C15 C14 126.8(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 -0.144 -0.806 851.7 0.0 ?

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.819
####################################################################### 
# 
# 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_exp_1873_sqd
_database_code_depnum_ccdc_archive 'CCDC 1951145'
loop_
_audit_author_name
_audit_author_address
'JIan-ping Ma'
;shandong normal university
China
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C15 H11 Cd Cl N6 O'
_chemical_formula_sum            'C15 H11 Cd Cl N6 O'
_chemical_formula_weight         439.16
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.1942(3)
_cell_length_b                   13.8641(3)
_cell_length_c                   11.4559(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.148(2)
_cell_angle_gamma                90
_cell_volume                     2219.14(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9660
_cell_measurement_theta_min      3.4290
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94781
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.3144
_exptl_crystal_description       block
_exptl_crystal_F_000             861.6203
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10129
_diffrn_reflns_theta_full        25.6817
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         3.27
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  57.00   1.00    3.13    --   18.64  37.00 -30.00   59
  2  ω    -20.00  61.00   1.00    3.13    --   18.64 -99.00   0.00   81
  3  ω    -48.00  10.00   1.00    3.13    --   18.64 -57.00 120.00   58
  4  ω    -60.00 -22.00   1.00    3.13    --  -18.88 -37.00  30.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0472441000
_diffrn_orient_matrix_UB_12      0.0174619000
_diffrn_orient_matrix_UB_13      0.0022257000
_diffrn_orient_matrix_UB_21      -0.0107162000
_diffrn_orient_matrix_UB_22      0.0404982000
_diffrn_orient_matrix_UB_23      0.0332148000
_diffrn_orient_matrix_UB_31      0.0151865000
_diffrn_orient_matrix_UB_32      -0.0259295000
_diffrn_orient_matrix_UB_33      0.0533516000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3658
_reflns_number_total             4195
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.6819
_refine_diff_density_min         -0.4777
_refine_diff_density_rms         0.0833
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             6.2388
_refine_ls_goodness_of_fit_ref   1.0067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.0037
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+1.5830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0536
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6') \\sim Ueq, Uanis(C7')
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=1-FVAR(1)
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C6'(H6'), C7'(H7')
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
C1 C 0.78861(16) 0.19523(17) 0.0072(2) 0.0186(5) Uani 1.000000 . . .
H1 H 0.73591(16) 0.16774(17) -0.0411(2) 0.0224(6) Uiso 1.000000 R . .
C2 C 0.81956(16) 0.28504(17) -0.0238(2) 0.0165(5) Uani 1.000000 . . .
C3 C 0.89887(17) 0.32576(18) 0.0476(2) 0.0211(6) Uani 1.000000 . . .
H3 H 0.92232(17) 0.38544(18) 0.0292(2) 0.0253(7) Uiso 1.000000 R . .
C4 C 0.94201(17) 0.27523(18) 0.1468(2) 0.0211(6) Uani 1.000000 . . .
C5 C 0.90698(17) 0.18546(18) 0.1715(2) 0.0226(6) Uani 1.000000 . . .
H5 H 0.93742(17) 0.15165(18) 0.2377(2) 0.0271(7) Uiso 1.000000 R . .
C6 C 1.0361(6) 0.3082(7) 0.3535(6) 0.0266(19) Uani 0.520(17) . U 1
H6 H 1.0001(6) 0.2725(7) 0.3985(6) 0.032(2) Uiso 0.520(17) R . 1
C7 C 1.1133(6) 0.3633(7) 0.3936(7) 0.0256(18) Uani 0.520(17) . U 1
H7 H 1.1423(6) 0.3693(7) 0.4727(7) 0.031(2) Uiso 0.520(17) R . 1
C8 C 1.07956(16) 0.38815(16) 0.2046(2) 0.0172(5) Uani 1.000000 . . .
H8 H 1.07538(16) 0.41882(16) 0.1317(2) 0.0206(6) Uiso 1.000000 R . .
C9 C 0.76698(17) 0.34073(17) -0.1270(2) 0.0196(5) Uani 1.000000 . . .
C10 C 0.55911(18) 0.32135(18) -0.3281(2) 0.0250(6) Uani 1.000000 . . .
H10 H 0.53185(18) 0.35669(18) -0.3945(2) 0.0300(7) Uiso 1.000000 R . .
C11 C 0.49788(18) 0.24346(18) -0.2949(2) 0.0229(6) Uani 1.000000 . . .
C12 C 0.4088(2) 0.2316(2) -0.3621(3) 0.0514(10) Uani 1.000000 . . .
H12 H 0.3890(2) 0.2711(2) -0.4274(3) 0.0617(12) Uiso 1.000000 R . .
C13 C 0.4555(2) 0.1126(3) -0.1805(3) 0.0573(11) Uani 1.000000 . . .
H13 H 0.4737(2) 0.0716(3) -0.1162(3) 0.0688(14) Uiso 1.000000 R . .
C14 C 0.5205(2) 0.1805(3) -0.2026(3) 0.0634(12) Uani 1.000000 . . .
H14 H 0.5804(2) 0.1837(3) -0.1543(3) 0.0761(15) Uiso 1.000000 R . .
C15 C 0.3480(2) 0.1607(2) -0.3329(3) 0.0511(10) Uani 1.000000 . . .
H15 H 0.2878(2) 0.1551(2) -0.3801(3) 0.0614(12) Uiso 1.000000 R . .
C6' C 1.0642(7) 0.2748(7) 0.3337(7) 0.027(2) Uani 0.480(17) . U 2
H6' H 1.0465(7) 0.2184(7) 0.3680(7) 0.033(3) Uiso 0.480(17) R . 2
C7' C 1.1362(7) 0.3340(7) 0.3762(7) 0.026(2) Uani 0.480(17) . U 2
H7' H 1.1768(7) 0.3256(7) 0.4485(7) 0.031(2) Uiso 0.480(17) R . 2
Cd1 Cd 0.731941(11) 0.016450(12) 0.173933(14) 0.01429(6) Uani 1.000000 . . .
Cl1 Cl 0.65892(4) -0.02093(4) -0.03591(5) 0.02368(14) Uani 1.000000 . . .
N1 N 0.36924(14) 0.10116(14) -0.24364(18) 0.0209(5) Uani 1.000000 . . .
N2 N 0.64417(15) 0.34853(15) -0.28026(18) 0.0228(5) Uani 1.000000 . . .
N3 N 0.69013(14) 0.29421(14) -0.18717(18) 0.0213(5) Uani 1.000000 . . .
N4 N 1.02129(15) 0.31620(16) 0.22634(18) 0.0276(5) Uani 1.000000 . . .
N5 N 1.14294(14) 0.40972(14) 0.29879(17) 0.0202(5) Uani 1.000000 . . .
N6 N 0.83048(14) 0.14614(15) 0.10270(18) 0.0228(5) Uani 1.000000 . . .
O1 O 0.79703(13) 0.42433(12) -0.14312(14) 0.0251(4) Uani 1.000000 . . .


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
C1 H1 0.9300 . ?
C1 C2 1.387(3) . ?
C1 N6 1.336(3) . ?
C2 C3 1.389(3) . ?
C2 C9 1.497(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 C5 1.388(3) . ?
C4 N4 1.434(3) . ?
C5 H5 0.9300 . ?
C5 N6 1.340(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.348(9) . ?
C6 N4 1.439(7) . ?
C7 H7 0.9300 . ?
C7 N5 1.390(8) . ?
C8 H8 0.9300 . ?
C8 N4 1.347(3) . ?
C8 N5 1.312(3) . ?
C9 N3 1.348(3) . ?
C9 O1 1.260(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.477(3) . ?
C10 N2 1.291(3) . ?
C11 C12 1.369(3) . ?
C11 C14 1.365(4) . ?
C12 H12 0.9300 . ?
C12 C15 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(4) . ?
C13 N1 1.318(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 N1 1.307(3) . ?
C6' H6' 0.9300 . ?
C6' C7' 1.334(10) . ?
C6' N4 1.396(7) . ?
C7' H7' 0.9300 . ?
C7' N5 1.388(8) . ?
Cd1 Cl1 2.4988(6) . ?
Cd1 N1 2.401(2) 3_655 ?
Cd1 N2 2.358(2) 4_566 ?
Cd1 N5 2.2904(19) 2_745 ?
Cd1 N6 2.501(2) . ?
Cd1 O1 2.2886(16) 4_566 ?
N2 N3 1.373(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 H1 118.26(13) . . ?
N6 C1 H1 118.26(13) . . ?
N6 C1 C2 123.5(2) . . ?
C3 C2 C1 118.3(2) . . ?
C9 C2 C1 121.9(2) . . ?
C9 C2 C3 119.7(2) . . ?
H3 C3 C2 120.87(14) . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 H3 120.87(14) . . ?
C5 C4 C3 119.9(2) . . ?
N4 C4 C3 120.4(2) . . ?
N4 C4 C5 119.7(2) . . ?
H5 C5 C4 119.10(13) . . ?
N6 C5 C4 121.8(2) . . ?
N6 C5 H5 119.10(14) . . ?
C7 C6 H6 127.3(4) . . ?
H7 C7 C6 125.2(4) . . ?
N4 C8 H8 124.10(13) . . ?
N5 C8 H8 124.10(14) . . ?
N5 C8 N4 111.8(2) . . ?
N3 C9 C2 113.8(2) . . ?
O1 C9 C2 117.1(2) . . ?
O1 C9 N3 129.0(2) . . ?
C11 C10 H10 114.63(13) . . ?
N2 C10 H10 114.63(15) . . ?
N2 C10 C11 130.7(2) . . ?
C12 C11 C10 118.1(2) . . ?
C14 C11 C10 126.7(2) . . ?
C14 C11 C12 115.2(3) . . ?
H12 C12 C11 119.94(17) . . ?
C15 C12 C11 120.1(3) . . ?
C15 C12 H12 119.94(16) . . ?
C14 C13 H13 117.60(17) . . ?
N1 C13 H13 117.60(16) . . ?
N1 C13 C14 124.8(3) . . ?
C13 C14 C11 120.5(3) . . ?
H14 C14 C11 119.75(16) . . ?
H14 C14 C13 119.75(17) . . ?
H15 C15 C12 117.69(16) . . ?
N1 C15 C12 124.6(3) . . ?
N1 C15 H15 117.69(16) . . ?
C7' C6' H6' 127.6(4) . . ?
H7' C7' C6' 124.2(4) . . ?
N1 Cd1 Cl1 90.46(5) 3_655 . ?
N2 Cd1 Cl1 103.46(5) 4_566 . ?
N2 Cd1 N1 95.43(7) 4_566 3_655 ?
N5 Cd1 Cl1 100.22(5) 2_745 . ?
N5 Cd1 N1 90.62(7) 2_745 3_655 ?
N5 Cd1 N2 155.47(7) 2_745 4_566 ?
N6 Cd1 Cl1 89.79(5) . . ?
N6 Cd1 N1 176.74(7) . 3_655 ?
N6 Cd1 N2 81.36(7) . 4_566 ?
N6 Cd1 N5 92.53(7) . 2_745 ?
O1 Cd1 Cl1 170.93(4) 4_566 . ?
O1 Cd1 N1 96.18(7) 4_566 3_655 ?
O1 Cd1 N2 69.84(6) 4_566 4_566 ?
O1 Cd1 N5 85.91(6) 4_566 2_745 ?
O1 Cd1 N6 83.23(7) 4_566 . ?
C15 N1 C13 114.7(2) . . ?
Cd1 N1 C13 116.85(17) 3_655 . ?
Cd1 N1 C15 128.30(18) 3_655 . ?
Cd1 N2 C10 128.93(17) 4_565 . ?
N3 N2 C10 116.8(2) . . ?
N3 N2 Cd1 114.26(14) . 4_565 ?
N2 N3 C9 111.46(19) . . ?
C8 N4 C4 127.9(2) . . ?
Cd1 N5 C8 131.48(16) 2_755 . ?
C5 N6 C1 118.2(2) . . ?
Cd1 N6 C1 116.09(15) . . ?
Cd1 N6 C5 122.82(16) . . ?
Cd1 O1 C9 111.82(14) 4_565 . ?

_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 -0.728 0.000 -0.728 392.1 0.0 ?
2 -0.781 0.500 -0.281 392.1 0.0 ?

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.110
_oxdiff_exptl_absorpt_empirical_full_min 0.877
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C6 0.0050
C7 0.0050
C6' 0.0050
C7' 0.0050

####################################################################### 
# 
# 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_exp_1711_sqd
_database_code_depnum_ccdc_archive 'CCDC 1951146'
loop_
_audit_author_name
_audit_author_address
'JIan-ping Ma'
;shandong normal university
China
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C15 H11 Br Cd N6 O'
_chemical_formula_sum            'C15 H11 Br Cd N6 O'
_chemical_formula_weight         483.61
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd 0.15709 4.73471 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.67409 1.33002 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.1595(7)
_cell_length_b                   13.7222(9)
_cell_length_c                   11.8323(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.171(5)
_cell_angle_gamma                90
_cell_volume                     2262.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.6020
_cell_measurement_theta_min      7.1950
_exptl_absorpt_coefficient_mu    9.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.4194
_exptl_crystal_description       block
_exptl_crystal_F_000             936.2073
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8474
_diffrn_reflns_theta_full        71.0955
_diffrn_reflns_theta_max         71.10
_diffrn_reflns_theta_min         3.17
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9756
_diffrn_measured_fraction_theta_max 0.9756
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  14.00   1.00    1.00    --    0.00 -57.00  90.00   39
  2  ω      5.00  95.00   1.00    1.00    --   54.00 -99.00  30.00   90
  3  ω     98.00 141.00   1.00    1.00    --  108.00 -91.00   0.00   43
  4  ω    113.00 138.00   1.00    1.00    --  108.00 -77.00 -60.00   25
  5  ω     97.00 134.00   1.00    1.00    --  108.00 -37.00  60.00   37
  6  ω    124.00 176.00   1.00    1.00    --  108.00  63.00 150.00   52
  7  ω    122.00 153.00   1.00    1.00    --  108.00 111.00  60.00   31
  8  ω    113.00 177.00   1.00    1.00    --  108.00  77.00 120.00   64
  9  ω     86.00 112.00   1.00    1.00    --  108.00  63.00 150.00   26
 10  ω     44.00  88.00   1.00    1.00    --  108.00 -37.00  60.00   44
 11  ω     41.00 100.00   1.00    1.00    --  108.00-111.00  60.00   59
 12  ω     43.00  98.00   1.00    1.00    --  108.00 -77.00 -60.00   55
 13  ω     45.00 116.00   1.00    1.00    --  108.00-111.00 -90.00   71
 14  ω     34.00 124.00   1.00    1.00    --   54.00  37.00-180.00   90
 15  ω     32.00  66.00   1.00    1.00    --    0.00  57.00   0.00   34
 16  ω     35.00 108.00   1.00    1.00    --   54.00  57.00 -90.00   73
 17  ω     -4.00  22.00   1.00    1.00    --    0.00  57.00 -30.00   26
 18  ω    -69.00 -42.00   1.00    1.00    --    0.00 -57.00  90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0614006000
_diffrn_orient_matrix_UB_12      -0.0240016000
_diffrn_orient_matrix_UB_13      0.0917331000
_diffrn_orient_matrix_UB_21      -0.0652769000
_diffrn_orient_matrix_UB_22      0.0880871000
_diffrn_orient_matrix_UB_23      -0.0396662000
_diffrn_orient_matrix_UB_31      -0.0648142000
_diffrn_orient_matrix_UB_32      -0.0652763000
_diffrn_orient_matrix_UB_33      -0.0865925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3979
_reflns_number_total             4283
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.8557
_refine_diff_density_min         -1.5270
_refine_diff_density_rms         0.1164
_refine_ls_d_res_high            0.8148
_refine_ls_d_res_low             13.9370
_refine_ls_goodness_of_fit_ref   1.0424
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.0424
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+8.7672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0887
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=1-FVAR(1)
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C5(H5), C3(H3), C13(H13), C8(H8), C15(H15), C14(H14),
 C12(H12), C6(H6), C7(H7), C6'(H6'), C7'(H7')
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
Cd1 Cd 0.733527(17) 0.019054(19) 0.17428(2) 0.01862(9) Uani 1.000000 . .
Br1 Br 0.66403(4) -0.02717(4) -0.04064(4) 0.04190(15) Uani 1.000000 . .
N2 N 0.6454(2) 0.3462(3) -0.2773(3) 0.0276(7) Uani 1.000000 . .
O1 O 0.7966(2) 0.4261(2) -0.1460(3) 0.0348(7) Uani 1.000000 . .
N1 N 0.3708(2) 0.0954(3) -0.2425(3) 0.0297(8) Uani 1.000000 . .
N3 N 0.6899(2) 0.2953(3) -0.1820(3) 0.0299(8) Uani 1.000000 . .
C11 C 0.5008(3) 0.2375(3) -0.2942(4) 0.0292(9) Uani 1.000000 . .
C1 C 0.7859(3) 0.2000(3) 0.0106(4) 0.0299(9) Uani 1.000000 . .
H1 H 0.7347(3) 0.1705(3) -0.0371(4) 0.0359(11) Uiso 1.000000 R .
N6 N 0.8258(3) 0.1536(3) 0.1051(3) 0.0327(8) Uani 1.000000 . .
C2 C 0.8165(3) 0.2908(3) -0.0210(4) 0.0309(9) Uani 1.000000 . .
C10 C 0.5616(3) 0.3160(3) -0.3274(4) 0.0306(9) Uani 1.000000 . .
H10 H 0.5360(3) 0.3488(3) -0.3946(4) 0.0367(11) Uiso 1.000000 R .
C5 C 0.8997(3) 0.1955(4) 0.1745(4) 0.0422(13) Uani 1.000000 . .
H5 H 0.9289(3) 0.1627(4) 0.2403(4) 0.0507(15) Uiso 1.000000 R .
C9 C 0.7658(3) 0.3435(3) -0.1248(4) 0.0299(9) Uani 1.000000 . .
C3 C 0.8922(3) 0.3356(4) 0.0507(4) 0.0435(13) Uani 1.000000 . .
H3 H 0.9145(3) 0.3963(4) 0.0326(4) 0.0522(16) Uiso 1.000000 R .
C4 C 0.9339(4) 0.2869(4) 0.1505(4) 0.0482(14) Uani 1.000000 . .
C13 C 0.4548(4) 0.1117(6) -0.1769(6) 0.076(2) Uani 1.000000 . .
H13 H 0.4713(4) 0.0733(6) -0.1116(6) 0.092(3) Uiso 1.000000 R .
C8 C 1.0752(3) 0.3954(3) 0.2062(4) 0.0277(9) Uani 1.000000 . .
H8 H 1.0778(3) 0.4199(3) 0.1336(4) 0.0332(11) Uiso 1.000000 R .
N4 N 1.0099(4) 0.3299(4) 0.2297(4) 0.0652(18) Uani 1.000000 . .
C15 C 0.3535(4) 0.1464(5) -0.3369(5) 0.0550(16) Uani 1.000000 . .
H15 H 0.2976(4) 0.1332(5) -0.3888(5) 0.0660(19) Uiso 1.000000 R .
C14 C 0.5202(4) 0.1813(6) -0.1977(6) 0.076(2) Uani 1.000000 . .
H14 H 0.5772(4) 0.1898(6) -0.1461(6) 0.092(3) Uiso 1.000000 R .
N5 N 1.1345(3) 0.4195(3) 0.3006(3) 0.0393(10) Uani 1.000000 . .
C12 C 0.4138(4) 0.2195(5) -0.3648(5) 0.0597(18) Uani 1.000000 . .
H12 H 0.3954(4) 0.2563(5) -0.4311(5) 0.072(2) Uiso 1.000000 R .
C6 C 1.0117(10) 0.3355(12) 0.3534(7) 0.047(4) Uani 0.61(3) . 1
H6 H 0.9681(10) 0.3090(12) 0.3951(7) 0.056(5) Uiso 0.61(3) R 1
C7 C 1.0908(10) 0.3878(14) 0.3932(8) 0.045(4) Uani 0.61(3) . 1
H7 H 1.1135(10) 0.4013(14) 0.4702(8) 0.054(5) Uiso 0.61(3) R 1
C6' C 1.058(2) 0.281(2) 0.3325(17) 0.065(9) Uani 0.39(3) . 2
H6' H 1.043(2) 0.221(2) 0.3615(17) 0.078(11) Uiso 0.39(3) R 2
C7' C 1.1303(17) 0.3414(18) 0.3768(17) 0.051(6) Uani 0.39(3) . 2
H7' H 1.1710(17) 0.3328(18) 0.4469(17) 0.061(8) Uiso 0.39(3) R 2


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 Br1 2.6369(6) . ?
Cd1 N2 2.358(3) 4_566 ?
Cd1 O1 2.284(3) 4_566 ?
Cd1 N1 2.393(3) 3_655 ?
Cd1 N6 2.483(3) . ?
Cd1 N5 2.291(3) 2_745 ?
N2 N3 1.381(5) . ?
N2 C10 1.297(5) . ?
O1 C9 1.255(5) . ?
N1 C13 1.319(6) . ?
N1 C15 1.304(6) . ?
N3 C9 1.339(5) . ?
C11 C10 1.475(6) . ?
C11 C14 1.365(7) . ?
C11 C12 1.384(6) . ?
C1 H1 0.9300 . ?
C1 N6 1.323(5) . ?
C1 C2 1.391(6) . ?
N6 C5 1.341(6) . ?
C2 C9 1.496(6) . ?
C2 C3 1.387(6) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.391(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(7) . ?
C4 N4 1.424(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(7) . ?
C8 H8 0.9300 . ?
C8 N4 1.353(5) . ?
C8 N5 1.316(5) . ?
N4 C6 1.462(10) . ?
N4 C6' 1.449(18) . ?
C15 H15 0.9300 . ?
C15 C12 1.393(7) . ?
C14 H14 0.9300 . ?
N5 C7 1.419(10) . ?
N5 C7' 1.408(16) . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.343(13) . ?
C7 H7 0.9300 . ?
C6' H6' 0.9300 . ?
C6' C7' 1.35(2) . ?
C7' H7' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 Br1 107.44(9) 4_566 . ?
O1 Cd1 Br1 174.42(9) 4_566 . ?
O1 Cd1 N2 69.62(11) 4_566 4_566 ?
N1 Cd1 Br1 91.14(9) 3_655 . ?
N1 Cd1 N2 92.76(13) 3_655 4_566 ?
N1 Cd1 O1 93.73(13) 3_655 4_566 ?
N6 Cd1 Br1 89.39(9) . . ?
N6 Cd1 N2 80.14(13) . 4_566 ?
N6 Cd1 O1 85.44(12) . 4_566 ?
N6 Cd1 N1 172.69(13) . 3_655 ?
N5 Cd1 Br1 97.96(9) 2_745 . ?
N5 Cd1 N2 152.96(13) 2_745 4_566 ?
N5 Cd1 O1 84.26(12) 2_745 4_566 ?
N5 Cd1 N1 95.88(15) 2_745 3_655 ?
N5 Cd1 N6 91.26(15) 2_745 . ?
N3 N2 Cd1 114.2(2) . 4_565 ?
C10 N2 Cd1 128.3(3) . 4_565 ?
C10 N2 N3 117.4(4) . . ?
C9 O1 Cd1 113.0(3) . 4_565 ?
C13 N1 Cd1 117.3(3) . 3_655 ?
C15 N1 Cd1 127.4(3) . 3_655 ?
C15 N1 C13 115.3(4) . . ?
C9 N3 N2 111.8(3) . . ?
C14 C11 C10 126.6(4) . . ?
C12 C11 C10 118.0(4) . . ?
C12 C11 C14 115.4(4) . . ?
N6 C1 H1 118.3(2) . . ?
C2 C1 H1 118.3(2) . . ?
C2 C1 N6 123.4(4) . . ?
C1 N6 Cd1 117.7(3) . . ?
C5 N6 Cd1 121.1(3) . . ?
C5 N6 C1 118.8(4) . . ?
C9 C2 C1 121.8(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C9 119.7(4) . . ?
C11 C10 N2 129.9(4) . . ?
H10 C10 N2 115.1(3) . . ?
H10 C10 C11 115.1(2) . . ?
H5 C5 N6 119.2(3) . . ?
C4 C5 N6 121.6(4) . . ?
C4 C5 H5 119.2(3) . . ?
N3 C9 O1 128.4(4) . . ?
C2 C9 O1 117.9(4) . . ?
C2 C9 N3 113.7(4) . . ?
H3 C3 C2 120.9(3) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 H3 120.9(3) . . ?
C3 C4 C5 119.6(4) . . ?
N4 C4 C5 119.3(4) . . ?
N4 C4 C3 121.1(4) . . ?
H13 C13 N1 117.5(3) . . ?
C14 C13 N1 125.0(5) . . ?
C14 C13 H13 117.5(3) . . ?
N4 C8 H8 124.8(2) . . ?
N5 C8 H8 124.8(2) . . ?
N5 C8 N4 110.5(4) . . ?
C8 N4 C4 127.2(4) . . ?
H15 C15 N1 118.0(3) . . ?
C12 C15 N1 124.0(4) . . ?
C12 C15 H15 118.0(3) . . ?
C13 C14 C11 119.9(5) . . ?
H14 C14 C11 120.1(3) . . ?
H14 C14 C13 120.1(3) . . ?
C8 N5 Cd1 130.1(3) . 2_755 ?
C15 C12 C11 120.2(5) . . ?
H12 C12 C11 119.9(3) . . ?
H12 C12 C15 119.9(3) . . ?
C7 C6 H6 127.9(5) . . ?
H7 C7 C6 124.9(5) . . ?
C7' C6' H6' 127.6(10) . . ?
H7' C7' C6' 125.3(9) . . ?

_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 0.500 0.000 0.500 383.5 118.4 ?
2 0.500 0.500 1.000 383.5 118.4 ?

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.332
_oxdiff_exptl_absorpt_empirical_full_min 0.706
####################################################################### 
# 
# 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_exp_1869_sqd
_database_code_depnum_ccdc_archive 'CCDC 1951147'
loop_
_audit_author_name
_audit_author_address
'JIan-ping Ma'
;shandong normal university
China
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C15 H11 Cd I N6 O'
_chemical_formula_sum            'C15 H11 Cd I N6 O'
_chemical_formula_weight         530.61
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1 I1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.9866(6)
_cell_length_b                   13.6934(7)
_cell_length_c                   12.0880(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.393(5)
_cell_angle_gamma                90
_cell_volume                     2284.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3104
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9320
_cell_measurement_theta_min      3.3030
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.5429
_exptl_crystal_description       plate
_exptl_crystal_F_000             1003.4362
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11461
_diffrn_reflns_theta_full        25.6766
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  88.00   1.00    7.66    --   18.80  57.00 -30.00   74
  2  ω    -35.00  37.00   1.00    7.66    --   18.80 -77.00  30.00   72
  3  ω    -42.00  33.00   1.00    7.66    --  -19.03  37.00 -60.00   75
  4  ω    -81.00 -37.00   1.00    7.66    --  -19.03 150.00 112.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0005170000
_diffrn_orient_matrix_UB_12      0.0130120000
_diffrn_orient_matrix_UB_13      0.0568278000
_diffrn_orient_matrix_UB_21      -0.0512003000
_diffrn_orient_matrix_UB_22      0.0049764000
_diffrn_orient_matrix_UB_23      -0.0106447000
_diffrn_orient_matrix_UB_31      -0.0050873000
_diffrn_orient_matrix_UB_32      -0.0498820000
_diffrn_orient_matrix_UB_33      0.0137947000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3237
_reflns_number_total             4332
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         4.4225
_refine_diff_density_min         -3.2213
_refine_diff_density_rms         0.2218
_refine_ls_d_res_high            0.8202
_refine_ls_d_res_low             6.1616
_refine_ls_goodness_of_fit_ref   0.9964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      0.9964
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+29.1730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1732
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
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_refinement_flags_posn
C1 C -0.1433(7) 0.8656(8) 0.6652(9) 0.049(3) Uani 1.000000 .
H1 H -0.1971(7) 0.8834(8) 0.6134(9) 0.059(3) Uiso 1.000000 R
C2 C -0.0822(7) 0.7950(7) 0.6333(8) 0.047(2) Uani 1.000000 .
H2 H -0.0953(7) 0.7669(7) 0.5624(8) 0.057(3) Uiso 1.000000 R
C3 C -0.0013(6) 0.7669(6) 0.7089(8) 0.038(2) Uani 1.000000 .
C4 C 0.0155(7) 0.8151(9) 0.8079(9) 0.064(3) Uani 1.000000 .
H4 H 0.0711(7) 0.8018(9) 0.8592(9) 0.076(4) Uiso 1.000000 R
C5 C -0.0492(7) 0.8835(9) 0.8330(9) 0.058(3) Uani 1.000000 .
H5 H -0.0362(7) 0.9143(9) 0.9024(9) 0.070(4) Uiso 1.000000 R
C6 C 0.0608(6) 0.6897(7) 0.6753(8) 0.039(2) Uani 1.000000 .
H6 H 0.0379(6) 0.6616(7) 0.6059(8) 0.047(2) Uiso 1.000000 R
C7 C 0.2580(6) 0.6442(6) 0.8795(7) 0.0327(18) Uani 1.000000 .
C8 C 0.3058(6) 0.6911(6) 0.9887(7) 0.0313(18) Uani 1.000000 .
C9 C 0.2794(6) 0.7841(6) 1.0190(7) 0.0343(19) Uani 1.000000 .
H9 H 0.2322(6) 0.8174(6) 0.9702(7) 0.041(2) Uiso 1.000000 R
C10 C 0.3843(6) 0.7790(6) 1.1839(7) 0.0350(19) Uani 1.000000 .
H10 H 0.4114(6) 0.8092(6) 1.2507(7) 0.042(2) Uiso 1.000000 R
C11 C 0.4142(6) 0.6870(6) 1.1614(7) 0.0316(18) Uani 1.000000 .
C12 C 0.3752(6) 0.6405(6) 1.0614(7) 0.0298(17) Uani 1.000000 .
H12 H 0.3949(6) 0.5782(6) 1.0444(7) 0.036(2) Uiso 1.000000 R
C13 C 0.5636(6) 0.5888(6) 1.2172(7) 0.0299(17) Uani 1.000000 .
H13 H 0.5781(6) 0.5785(6) 1.1457(7) 0.036(2) Uiso 1.000000 R
C14 C 0.4884(7) 0.6370(8) 1.3561(7) 0.042(2) Uani 1.000000 .
H14 H 0.4445(7) 0.6653(8) 1.3966(7) 0.051(3) Uiso 1.000000 R
C15 C 0.5694(6) 0.5850(7) 1.3970(7) 0.038(2) Uani 1.000000 .
H15 H 0.5900(6) 0.5707(7) 1.4723(7) 0.046(2) Uiso 1.000000 R
Cd1 Cd 0.23715(4) 0.52441(4) 0.66998(5) 0.02564(19) Uani 1.000000 .
I1 I 0.17563(5) 0.46930(5) 0.44461(6) 0.0489(2) Uani 1.000000 .
N1 N -0.1309(5) 0.9088(5) 0.7624(7) 0.0379(17) Uani 1.000000 .
N2 N 0.1420(5) 0.6538(5) 0.7259(6) 0.0365(17) Uani 1.000000 .
N3 N 0.1834(5) 0.6962(5) 0.8260(6) 0.0377(17) Uani 1.000000 .
N4 N 0.3172(5) 0.8268(5) 1.1123(6) 0.0366(17) Uani 1.000000 .
N5 N 0.4857(5) 0.6387(5) 1.2409(6) 0.0339(16) Uani 1.000000 .
N6 N 0.6156(5) 0.5570(5) 1.3116(6) 0.0306(15) Uani 1.000000 .
O1 O 0.2937(4) 0.5661(4) 0.8527(5) 0.0370(14) Uani 1.000000 .


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
C1 H1 0.9300 . ?
C1 C2 1.386(14) . ?
C1 N1 1.302(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(12) . ?
C3 C4 1.354(14) . ?
C3 C6 1.466(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(14) . ?
C5 H5 0.9300 . ?
C5 N1 1.355(12) . ?
C6 H6 0.9300 . ?
C6 N2 1.296(11) . ?
C7 C8 1.522(11) . ?
C7 N3 1.340(11) . ?
C7 O1 1.246(10) . ?
C8 C9 1.391(12) . ?
C8 C12 1.384(11) . ?
C9 H9 0.9300 . ?
C9 N4 1.304(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(12) . ?
C10 N4 1.340(11) . ?
C11 C12 1.396(12) . ?
C11 N5 1.431(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 N5 1.355(10) . ?
C13 N6 1.324(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(12) . ?
C14 N5 1.388(11) . ?
C15 H15 0.9300 . ?
C15 N6 1.359(11) . ?
Cd1 I1 2.8225(8) . ?
Cd1 N1 2.404(7) 2_546 ?
Cd1 N2 2.379(7) . ?
Cd1 N4 2.479(7) 4_575 ?
Cd1 N6 2.321(6) 3_667 ?
Cd1 O1 2.293(6) . ?
N2 N3 1.381(10) . ?

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 H1 117.6(6) . . ?
N1 C1 H1 117.6(5) . . ?
N1 C1 C2 124.8(9) . . ?
H2 C2 C1 120.5(6) . . ?
C3 C2 C1 118.9(9) . . ?
C3 C2 H2 120.5(6) . . ?
C4 C3 C2 116.8(9) . . ?
C6 C3 C2 118.3(8) . . ?
C6 C3 C4 124.9(8) . . ?
H4 C4 C3 119.9(6) . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4 119.9(6) . . ?
H5 C5 C4 118.1(6) . . ?
N1 C5 C4 123.7(10) . . ?
N1 C5 H5 118.1(6) . . ?
H6 C6 C3 114.5(5) . . ?
N2 C6 C3 131.0(8) . . ?
N2 C6 H6 114.5(5) . . ?
N3 C7 C8 113.1(7) . . ?
O1 C7 C8 116.8(7) . . ?
O1 C7 N3 130.1(8) . . ?
C9 C8 C7 121.1(7) . . ?
C12 C8 C7 120.2(7) . . ?
C12 C8 C9 118.7(8) . . ?
H9 C9 C8 118.3(5) . . ?
N4 C9 C8 123.4(8) . . ?
N4 C9 H9 118.3(5) . . ?
C11 C10 H10 119.1(5) . . ?
N4 C10 H10 119.1(5) . . ?
N4 C10 C11 121.7(8) . . ?
C12 C11 C10 120.2(8) . . ?
N5 C11 C10 119.6(8) . . ?
N5 C11 C12 120.1(7) . . ?
C11 C12 C8 117.1(7) . . ?
H12 C12 C8 121.4(5) . . ?
H12 C12 C11 121.4(5) . . ?
N5 C13 H13 125.3(5) . . ?
N6 C13 H13 125.3(5) . . ?
N6 C13 N5 109.3(7) . . ?
C15 C14 H14 127.6(5) . . ?
N5 C14 H14 127.6(5) . . ?
N5 C14 C15 104.9(8) . . ?
H15 C15 C14 125.0(5) . . ?
N6 C15 C14 110.1(8) . . ?
N6 C15 H15 125.0(4) . . ?
N1 Cd1 I1 92.52(19) 2_546 . ?
N2 Cd1 I1 112.14(18) . . ?
N2 Cd1 N1 89.3(3) . 2_546 ?
N4 Cd1 I1 91.64(17) 4_575 . ?
N4 Cd1 N1 165.8(3) 4_575 2_546 ?
N4 Cd1 N2 76.5(3) 4_575 . ?
N6 Cd1 I1 95.17(17) 3_667 . ?
N6 Cd1 N1 103.9(2) 3_667 2_546 ?
N6 Cd1 N2 149.2(2) 3_667 . ?
N6 Cd1 N4 89.2(2) 3_667 4_575 ?
O1 Cd1 I1 177.46(15) . . ?
O1 Cd1 N1 88.4(2) . 2_546 ?
O1 Cd1 N2 70.2(2) . . ?
O1 Cd1 N4 88.1(2) . 4_575 ?
O1 Cd1 N6 82.3(2) . 3_667 ?
C5 N1 C1 115.2(8) . . ?
Cd1 N1 C1 127.4(6) 2_556 . ?
Cd1 N1 C5 117.3(6) 2_556 . ?
Cd1 N2 C6 129.5(6) . . ?
N3 N2 C6 117.6(7) . . ?
N3 N2 Cd1 112.9(5) . . ?
N2 N3 C7 112.4(7) . . ?
C10 N4 C9 118.8(7) . . ?
Cd1 N4 C9 118.3(5) 4_576 . ?
Cd1 N4 C10 121.4(6) 4_576 . ?
C13 N5 C11 126.1(7) . . ?
C14 N5 C11 125.6(7) . . ?
C14 N5 C13 108.3(7) . . ?
C15 N6 C13 107.4(7) . . ?
Cd1 N6 C13 126.5(5) 3_667 . ?
Cd1 N6 C15 126.0(5) 3_667 . ?
Cd1 O1 C7 112.0(5) . . ?

_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 0.001 -0.185 840.3 0.0 ?

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.913
