#------------------------------------------------------------------------------
#$Date: 2021-09-18 01:58:04 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708302
loop_
_publ_author_name
'Damoc, Madalin'
'Stoica, Alexandru-Constantin'
'Dascalu, Mihaela'
'Asandulesa, Mihai'
'Shova, Sergiu'
'Cazacu, Maria'
_publ_section_title
;
 Dual crystalline-amorphous salen-metal complexes behave like nematic
 droplets with AIEgens vistas.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt01980e
_journal_year                    2021
_chemical_formula_moiety         '2(C24 H30 Cl4 Cu N2 O3 Si2), C H2 Cl2'
_chemical_formula_sum            'C49 H62 Cl10 Cu2 N4 O6 Si4'
_chemical_formula_weight         1396.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-02-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-01 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.639(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1918(12)
_cell_length_b                   12.5700(9)
_cell_length_c                   26.0592(14)
_cell_measurement_reflns_used    6121
_cell_measurement_temperature    180.05(10)
_cell_measurement_theta_max      26.9810
_cell_measurement_theta_min      1.9860
_cell_volume                     6427.6(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  89.00   1.00  150.00    --   17.79  19.00   0.00   89
  2  ω      5.00  74.00   1.00  150.00    --   17.79  57.00 -90.00   69
  3  ω      1.00  36.00   1.00  150.00    --   17.79  57.00-150.00   35
  4  ω    -18.00  10.00   1.00  150.00    --  -15.60 -99.00 -60.00   28
  5  ω     65.00  90.00   1.00  150.00    --   17.79-178.00-180.00   25
  6  ω     61.00  90.00   1.00  150.00    --   17.79-178.00 -30.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0333977000
_diffrn_orient_matrix_UB_12      -0.0200923000
_diffrn_orient_matrix_UB_13      -0.0099513000
_diffrn_orient_matrix_UB_21      0.0131014000
_diffrn_orient_matrix_UB_22      -0.0525501000
_diffrn_orient_matrix_UB_23      0.0016261000
_diffrn_orient_matrix_UB_31      -0.0044084000
_diffrn_orient_matrix_UB_32      -0.0043479000
_diffrn_orient_matrix_UB_33      0.0261304000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.608
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11343
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7496
_reflns_number_total             11343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01980e2.cif
_cod_data_source_block           md_4171_mada
_cod_database_code               7708302
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C17H34N4O3Cl2Si2Mn1
_chemical_oxdiff_usercomment     DS22
_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.
;
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.533
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C1X \\sim Cl2-C1
 with sigma of 0.01
 Cl1X-C1X \\sim Cl1-C1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl1X)
Uiso(C1X) = Uiso(C1)
4. Others
 Sof(Cl1X)=Sof(C1X)=Sof(H1XA)=Sof(H1XB)=1-FVAR(1)
 Sof(Cl1)=Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10A,H10B), C15A(H15A,H15B), C16A(H16A,
 H16B), C17A(H17A,H17B), C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D),
 C15B(H15C,H15D), C16B(H16C,H16D), C17B(H17C,H17D), C1(H1A,H1B), C1X(H1XA,H1XB)
5.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C7A(H7A), C18A(H18A), C20A(H20A), C22A(H22A), C3B(H3B),
 C5B(H5B), C7B(H7B), C18B(H18B), C20B(H20B), C22B(H22B)
5.c Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,
 H14B,H14C), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F),
 C14B(H14D,H14E,H14F)
;
_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 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.767
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1A Cu 0.78884(3) 0.63237(5) 0.54072(2) 0.03060(17) Uani 1 1 d . . . . .
Cl1A Cl 0.66514(6) 0.80328(12) 0.65003(5) 0.0441(4) Uani 1 1 d . . . . .
Cl2A Cl 0.88445(8) 1.03857(14) 0.74020(5) 0.0652(5) Uani 1 1 d . . . . .
Cl3A Cl 0.89198(7) 0.58236(14) 0.39660(5) 0.0558(4) Uani 1 1 d . . . . .
Cl4A Cl 0.64693(7) 0.50243(12) 0.26750(4) 0.0457(4) Uani 1 1 d . . . . .
Si1A Si 0.91564(7) 0.33380(13) 0.66111(5) 0.0370(4) Uani 1 1 d . . . . .
Si2A Si 0.76113(7) 0.25955(13) 0.61739(5) 0.0378(4) Uani 1 1 d . . . . .
O1A O 0.75540(15) 0.7074(3) 0.59233(12) 0.0373(9) Uani 1 1 d . . . . .
O2A O 0.81627(14) 0.5948(3) 0.47837(11) 0.0347(9) Uani 1 1 d . . . . .
O3A O 0.83510(16) 0.3170(3) 0.63641(14) 0.0513(10) Uani 1 1 d . . . . .
N1A N 0.88392(18) 0.6646(3) 0.57586(14) 0.0321(10) Uani 1 1 d . . . . .
N2A N 0.69897(17) 0.5679(3) 0.51542(13) 0.0261(9) Uani 1 1 d . . . . .
C1A C 0.7863(2) 0.7783(4) 0.62488(17) 0.0297(12) Uani 1 1 d . . . . .
C2A C 0.7496(2) 0.8375(4) 0.65521(16) 0.0304(12) Uani 1 1 d . . . . .
C3A C 0.7788(3) 0.9175(4) 0.68903(18) 0.0404(14) Uani 1 1 d . . . . .
H3A H 0.752509 0.956814 0.707096 0.049 Uiso 1 1 calc R . . . .
C4A C 0.8478(3) 0.9391(4) 0.69602(17) 0.0386(14) Uani 1 1 d . . . . .
C5A C 0.8865(3) 0.8820(4) 0.66928(17) 0.0369(13) Uani 1 1 d . . . . .
H5A H 0.932695 0.896763 0.674486 0.044 Uiso 1 1 calc R . . . .
C6A C 0.8570(2) 0.8008(4) 0.63390(17) 0.0330(13) Uani 1 1 d . . . . .
C7A C 0.9016(2) 0.7353(4) 0.61137(17) 0.0335(13) Uani 1 1 d . . . . .
H7A H 0.948157 0.745993 0.624139 0.040 Uiso 1 1 calc R . . . .
C8A C 0.9374(2) 0.5965(4) 0.56354(18) 0.0366(14) Uani 1 1 d . . . . .
H8AA H 0.981825 0.622113 0.582216 0.044 Uiso 1 1 calc R . . . .
H8AB H 0.935091 0.599273 0.525964 0.044 Uiso 1 1 calc R . . . .
C9A C 0.9278(2) 0.4830(4) 0.57975(18) 0.0351(13) Uani 1 1 d . . . . .
H9AA H 0.959731 0.437840 0.567385 0.042 Uiso 1 1 calc R . . . .
H9AB H 0.882157 0.459992 0.562293 0.042 Uiso 1 1 calc R . . . .
C10A C 0.9379(2) 0.4667(4) 0.63974(17) 0.0385(14) Uani 1 1 d . . . . .
H10A H 0.910642 0.519247 0.652731 0.046 Uiso 1 1 calc R . . . .
H10B H 0.985251 0.480751 0.656505 0.046 Uiso 1 1 calc R . . . .
C11A C 0.9332(3) 0.3330(6) 0.73450(19) 0.075(2) Uani 1 1 d . . . . .
H11A H 0.915794 0.268571 0.746114 0.113 Uiso 1 1 calc GR . . . .
H11B H 0.911289 0.393072 0.746238 0.113 Uiso 1 1 calc GR . . . .
H11C H 0.981428 0.337120 0.748991 0.113 Uiso 1 1 calc GR . . . .
C12A C 0.9638(3) 0.2272(5) 0.6371(2) 0.0663(19) Uani 1 1 d . . . . .
H12A H 0.953314 0.228088 0.599203 0.099 Uiso 1 1 calc GR . . . .
H12B H 0.951387 0.159515 0.649078 0.099 Uiso 1 1 calc GR . . . .
H12C H 1.011791 0.238699 0.650557 0.099 Uiso 1 1 calc GR . . . .
C13A C 0.7260(3) 0.2343(5) 0.6762(2) 0.0582(18) Uani 1 1 d . . . . .
H13A H 0.716374 0.300897 0.690981 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.758665 0.195326 0.702126 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.684715 0.193637 0.665861 0.087 Uiso 1 1 calc GR . . . .
C14A C 0.7694(3) 0.1333(5) 0.5825(2) 0.0548(16) Uani 1 1 d . . . . .
H14A H 0.801319 0.087501 0.605375 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.785369 0.148345 0.551340 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.725819 0.098865 0.572687 0.082 Uiso 1 1 calc GR . . . .
C15A C 0.7067(2) 0.3533(4) 0.57117(18) 0.0342(13) Uani 1 1 d . . . . .
H15A H 0.726526 0.363727 0.541093 0.041 Uiso 1 1 calc R . . . .
H15B H 0.662283 0.320771 0.558240 0.041 Uiso 1 1 calc R . . . .
C16A C 0.6967(2) 0.4616(4) 0.59421(17) 0.0327(13) Uani 1 1 d . . . . .
H16A H 0.741059 0.490939 0.610511 0.039 Uiso 1 1 calc R . . . .
H16B H 0.672260 0.451927 0.621788 0.039 Uiso 1 1 calc R . . . .
C17A C 0.6579(2) 0.5420(4) 0.55441(17) 0.0311(12) Uani 1 1 d . . . . .
H17A H 0.614289 0.512475 0.536294 0.037 Uiso 1 1 calc R . . . .
H17B H 0.649630 0.606148 0.572577 0.037 Uiso 1 1 calc R . . . .
C18A C 0.6726(2) 0.5446(4) 0.46693(17) 0.0262(11) Uani 1 1 d . . . . .
H18A H 0.628022 0.519686 0.458757 0.031 Uiso 1 1 calc R . . . .
C19A C 0.7063(2) 0.5539(4) 0.42384(16) 0.0232(11) Uani 1 1 d . . . . .
C20A C 0.6667(2) 0.5350(4) 0.37259(16) 0.0295(12) Uani 1 1 d . . . . .
H20A H 0.619980 0.524761 0.367149 0.035 Uiso 1 1 calc R . . . .
C21A C 0.6966(2) 0.5315(4) 0.33073(17) 0.0320(12) Uani 1 1 d . . . . .
C22A C 0.7661(2) 0.5464(4) 0.33762(18) 0.0354(13) Uani 1 1 d . . . . .
H22A H 0.786256 0.542781 0.309033 0.043 Uiso 1 1 calc R . . . .
C23A C 0.8047(2) 0.5667(4) 0.38750(18) 0.0329(13) Uani 1 1 d . . . . .
C24A C 0.7763(2) 0.5737(4) 0.43238(18) 0.0296(12) Uani 1 1 d . . . . .
Cu1B Cu 0.59765(3) 0.04237(5) 0.38219(2) 0.02788(16) Uani 1 1 d . . . . .
Cl1B Cl 0.50645(7) 0.30918(11) 0.47363(5) 0.0464(4) Uani 1 1 d . . . . .
Cl2B Cl 0.55107(7) 0.06997(14) 0.64957(4) 0.0537(4) Uani 1 1 d . . . . .
Cl3B Cl 0.57533(7) -0.23838(11) 0.25978(5) 0.0486(4) Uani 1 1 d . . . . .
Cl4B Cl 0.51300(6) 0.04052(12) 0.09826(4) 0.0406(4) Uani 1 1 d . . . . .
Si1B Si 0.85576(7) -0.03723(14) 0.46319(6) 0.0417(4) Uani 1 1 d . . . . .
Si2B Si 0.84009(8) 0.19510(14) 0.41463(5) 0.0420(4) Uani 1 1 d . . . . .
O1B O 0.56443(15) 0.1310(3) 0.42941(11) 0.0318(8) Uani 1 1 d . . . . .
O2B O 0.60188(16) -0.0494(3) 0.32491(11) 0.0329(8) Uani 1 1 d . . . . .
O3B O 0.83109(17) 0.0806(3) 0.44117(13) 0.0486(10) Uani 1 1 d . . . . .
N1B N 0.62323(18) -0.0724(3) 0.43469(14) 0.0269(9) Uani 1 1 d . . . . .
N2B N 0.60585(18) 0.1692(3) 0.33966(13) 0.0274(9) Uani 1 1 d . . . . .
C1B C 0.5639(2) 0.1142(4) 0.47838(17) 0.0261(11) Uani 1 1 d . . . . .
C2B C 0.5365(2) 0.1934(4) 0.50658(17) 0.0297(12) Uani 1 1 d . . . . .
C3B C 0.5341(2) 0.1805(4) 0.55854(17) 0.0347(13) Uani 1 1 d . . . . .
H3B H 0.516994 0.234514 0.576149 0.042 Uiso 1 1 calc R . . . .
C4B C 0.5573(2) 0.0866(5) 0.58445(17) 0.0344(14) Uani 1 1 d . . . . .
C5B C 0.5834(2) 0.0069(4) 0.55932(18) 0.0367(14) Uani 1 1 d . . . . .
H5B H 0.598770 -0.055670 0.577261 0.044 Uiso 1 1 calc R . . . .
C6B C 0.5872(2) 0.0194(4) 0.50635(17) 0.0268(12) Uani 1 1 d . . . . .
C7B C 0.6151(2) -0.0675(4) 0.48230(18) 0.0304(12) Uani 1 1 d . . . . .
H7B H 0.628780 -0.126866 0.503447 0.036 Uiso 1 1 calc R . . . .
C8B C 0.6577(2) -0.1676(4) 0.4201(2) 0.0367(13) Uani 1 1 d . . . . .
H8BA H 0.632094 -0.195106 0.386488 0.044 Uiso 1 1 calc R . . . .
H8BB H 0.659698 -0.222590 0.446574 0.044 Uiso 1 1 calc R . . . .
C9B C 0.7293(2) -0.1386(4) 0.41622(18) 0.0364(13) Uani 1 1 d . . . . .
H9BA H 0.726598 -0.079022 0.392138 0.044 Uiso 1 1 calc R . . . .
H9BB H 0.748567 -0.198299 0.401187 0.044 Uiso 1 1 calc R . . . .
C10B C 0.7778(2) -0.1088(4) 0.46930(18) 0.0378(13) Uani 1 1 d . . . . .
H10C H 0.791097 -0.173348 0.489477 0.045 Uiso 1 1 calc R . . . .
H10D H 0.753176 -0.064620 0.489081 0.045 Uiso 1 1 calc R . . . .
C11B C 0.9160(3) -0.0247(5) 0.5284(2) 0.065(2) Uani 1 1 d . . . . .
H11D H 0.949747 0.028101 0.526512 0.097 Uiso 1 1 calc GR . . . .
H11E H 0.937978 -0.091844 0.538254 0.097 Uiso 1 1 calc GR . . . .
H11F H 0.891675 -0.003760 0.554250 0.097 Uiso 1 1 calc GR . . . .
C12B C 0.8971(3) -0.1054(6) 0.4160(2) 0.078(2) Uani 1 1 d . . . . .
H12D H 0.865834 -0.109149 0.382019 0.117 Uiso 1 1 calc GR . . . .
H12E H 0.910118 -0.175973 0.428426 0.117 Uiso 1 1 calc GR . . . .
H12F H 0.936922 -0.066259 0.413054 0.117 Uiso 1 1 calc GR . . . .
C13B C 0.9031(3) 0.1824(6) 0.3728(2) 0.070(2) Uani 1 1 d . . . . .
H13D H 0.947007 0.164801 0.394649 0.105 Uiso 1 1 calc GR . . . .
H13E H 0.906004 0.248684 0.355086 0.105 Uiso 1 1 calc GR . . . .
H13F H 0.888710 0.127347 0.347042 0.105 Uiso 1 1 calc GR . . . .
C14B C 0.8707(3) 0.2921(5) 0.4682(2) 0.0680(19) Uani 1 1 d . . . . .
H14D H 0.838644 0.296428 0.490069 0.102 Uiso 1 1 calc GR . . . .
H14E H 0.875318 0.360716 0.453240 0.102 Uiso 1 1 calc GR . . . .
H14F H 0.914173 0.269569 0.489149 0.102 Uiso 1 1 calc GR . . . .
C15B C 0.7559(2) 0.2336(4) 0.37364(17) 0.0406(14) Uani 1 1 d . . . . .
H15C H 0.761477 0.297804 0.354399 0.049 Uiso 1 1 calc R . . . .
H15D H 0.740406 0.177961 0.347841 0.049 Uiso 1 1 calc R . . . .
C16B C 0.7005(2) 0.2535(4) 0.40339(17) 0.0376(13) Uani 1 1 d . . . . .
H16C H 0.699626 0.194015 0.426914 0.045 Uiso 1 1 calc R . . . .
H16D H 0.712330 0.316644 0.425023 0.045 Uiso 1 1 calc R . . . .
C17B C 0.6293(2) 0.2682(4) 0.36817(17) 0.0355(13) Uani 1 1 d . . . . .
H17C H 0.598019 0.288319 0.389576 0.043 Uiso 1 1 calc R . . . .
H17D H 0.629956 0.324916 0.343039 0.043 Uiso 1 1 calc R . . . .
C18B C 0.5933(2) 0.1697(4) 0.28907(17) 0.0293(12) Uani 1 1 d . . . . .
H18B H 0.596282 0.234893 0.272886 0.035 Uiso 1 1 calc R . . . .
C19B C 0.5751(2) 0.0794(4) 0.25513(17) 0.0265(11) Uani 1 1 d . . . . .
C20B C 0.5540(2) 0.0986(4) 0.20061(17) 0.0311(12) Uani 1 1 d . . . . .
H20B H 0.549843 0.167918 0.187825 0.037 Uiso 1 1 calc R . . . .
C21B C 0.5394(2) 0.0144(4) 0.16639(17) 0.0295(12) Uani 1 1 d . . . . .
C22B C 0.5450(2) -0.0895(4) 0.18362(18) 0.0329(13) Uani 1 1 d . . . . .
H22B H 0.535004 -0.145488 0.159739 0.039 Uiso 1 1 calc R . . . .
C23B C 0.5659(2) -0.1086(4) 0.23741(18) 0.0306(12) Uani 1 1 d . . . . .
C24B C 0.5813(2) -0.0255(4) 0.27499(18) 0.0270(12) Uani 1 1 d . . . . .
Cl1 Cl 0.8574(4) -0.1464(6) 0.2540(3) 0.1388(19) Uani 0.462(4) 1 d D . P A 1
Cl1X Cl 0.8228(3) -0.2037(5) 0.2780(2) 0.1388(19) Uani 0.538(4) 1 d D . P A 2
Cl2 Cl 0.75729(13) 0.0012(2) 0.26502(11) 0.1451(10) Uani 1 1 d D . . . .
C1 C 0.7730(7) -0.1035(11) 0.2350(5) 0.089(4) Uiso 0.462(4) 1 d D . P A 1
H1A H 0.761842 -0.089591 0.197358 0.106 Uiso 0.462(4) 1 calc R . P A 1
H1B H 0.743548 -0.160351 0.241508 0.106 Uiso 0.462(4) 1 calc R . P A 1
C1X C 0.7491(6) -0.1276(9) 0.2642(5) 0.089(4) Uiso 0.538(4) 1 d D . P A 2
H1XA H 0.722601 -0.147917 0.229493 0.106 Uiso 0.538(4) 1 calc R . P A 2
H1XB H 0.722646 -0.146613 0.289405 0.106 Uiso 0.538(4) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1A Cu1A O2A 163.43(15) . . ?
O1A Cu1A N1A 92.25(15) . . ?
O1A Cu1A N2A 89.30(14) . . ?
O2A Cu1A N1A 90.01(14) . . ?
O2A Cu1A N2A 92.47(13) . . ?
N2A Cu1A N1A 165.97(17) . . ?
O3A Si1A C10A 106.9(2) . . ?
O3A Si1A C11A 109.8(2) . . ?
O3A Si1A C12A 109.3(3) . . ?
C10A Si1A C11A 108.3(3) . . ?
C10A Si1A C12A 111.6(2) . . ?
C12A Si1A C11A 110.9(3) . . ?
O3A Si2A C13A 109.0(2) . . ?
O3A Si2A C14A 110.3(2) . . ?
O3A Si2A C15A 106.1(2) . . ?
C14A Si2A C13A 110.7(3) . . ?
C15A Si2A C13A 111.1(2) . . ?
C15A Si2A C14A 109.5(2) . . ?
C1A O1A Cu1A 128.0(3) . . ?
C24A O2A Cu1A 126.6(3) . . ?
Si1A O3A Si2A 160.9(3) . . ?
C7A N1A Cu1A 124.0(3) . . ?
C7A N1A C8A 118.1(4) . . ?
C8A N1A Cu1A 117.7(3) . . ?
C17A N2A Cu1A 118.8(3) . . ?
C18A N2A Cu1A 124.2(3) . . ?
C18A N2A C17A 117.0(4) . . ?
O1A C1A C2A 119.8(4) . . ?
O1A C1A C6A 124.0(4) . . ?
C2A C1A C6A 116.1(4) . . ?
C1A C2A Cl1A 117.4(4) . . ?
C3A C2A Cl1A 119.8(4) . . ?
C3A C2A C1A 122.8(5) . . ?
C2A C3A C4A 119.5(5) . . ?
C3A C4A Cl2A 118.9(4) . . ?
C5A C4A Cl2A 120.6(4) . . ?
C5A C4A C3A 120.4(5) . . ?
C4A C5A C6A 120.7(5) . . ?
C1A C6A C7A 121.2(5) . . ?
C5A C6A C1A 120.4(4) . . ?
C5A C6A C7A 118.1(4) . . ?
N1A C7A C6A 126.8(4) . . ?
N1A C8A C9A 109.8(4) . . ?
C8A C9A C10A 114.4(4) . . ?
C9A C10A Si1A 116.2(4) . . ?
C16A C15A Si2A 115.3(3) . . ?
C15A C16A C17A 114.8(4) . . ?
N2A C17A C16A 109.3(3) . . ?
N2A C18A C19A 125.7(4) . . ?
C20A C19A C18A 117.2(4) . . ?
C24A C19A C18A 122.2(4) . . ?
C24A C19A C20A 120.5(4) . . ?
C21A C20A C19A 120.3(4) . . ?
C20A C21A Cl4A 119.6(4) . . ?
C20A C21A C22A 121.1(4) . . ?
C22A C21A Cl4A 119.2(3) . . ?
C23A C22A C21A 118.6(4) . . ?
C22A C23A Cl3A 118.8(3) . . ?
C22A C23A C24A 122.8(4) . . ?
C24A C23A Cl3A 118.3(4) . . ?
O2A C24A C19A 124.4(4) . . ?
O2A C24A C23A 119.1(4) . . ?
C19A C24A C23A 116.5(4) . . ?
O1B Cu1B O2B 162.33(13) . . ?
O1B Cu1B N1B 93.12(14) . . ?
O1B Cu1B N2B 88.82(14) . . ?
O2B Cu1B N1B 92.73(15) . . ?
O2B Cu1B N2B 91.38(14) . . ?
N2B Cu1B N1B 159.92(15) . . ?
O3B Si1B C10B 106.1(2) . . ?
O3B Si1B C11B 109.1(3) . . ?
O3B Si1B C12B 109.6(3) . . ?
C11B Si1B C10B 110.6(2) . . ?
C11B Si1B C12B 110.3(3) . . ?
C12B Si1B C10B 111.0(3) . . ?
O3B Si2B C13B 109.4(3) . . ?
O3B Si2B C14B 108.3(2) . . ?
O3B Si2B C15B 107.4(2) . . ?
C14B Si2B C13B 110.2(3) . . ?
C15B Si2B C13B 110.2(2) . . ?
C15B Si2B C14B 111.3(3) . . ?
C1B O1B Cu1B 129.1(3) . . ?
C24B O2B Cu1B 125.4(3) . . ?
Si1B O3B Si2B 154.5(2) . . ?
C7B N1B Cu1B 124.1(3) . . ?
C7B N1B C8B 117.4(4) . . ?
C8B N1B Cu1B 118.5(3) . . ?
C17B N2B Cu1B 117.4(3) . . ?
C18B N2B Cu1B 124.0(3) . . ?
C18B N2B C17B 118.5(4) . . ?
O1B C1B C2B 119.3(5) . . ?
O1B C1B C6B 124.3(4) . . ?
C6B C1B C2B 116.4(4) . . ?
C1B C2B Cl1B 117.8(3) . . ?
C3B C2B Cl1B 119.9(4) . . ?
C3B C2B C1B 122.3(5) . . ?
C2B C3B C4B 119.5(5) . . ?
C3B C4B Cl2B 118.9(4) . . ?
C5B C4B Cl2B 120.2(4) . . ?
C5B C4B C3B 121.0(4) . . ?
C4B C5B C6B 120.2(5) . . ?
C1B C6B C7B 122.1(4) . . ?
C5B C6B C1B 120.6(5) . . ?
C5B C6B C7B 117.3(5) . . ?
N1B C7B C6B 127.3(5) . . ?
N1B C8B C9B 109.6(4) . . ?
C8B C9B C10B 114.3(4) . . ?
C9B C10B Si1B 114.4(3) . . ?
C16B C15B Si2B 115.8(3) . . ?
C17B C16B C15B 114.5(4) . . ?
N2B C17B C16B 110.4(4) . . ?
N2B C18B C19B 126.2(5) . . ?
C20B C19B C18B 117.5(5) . . ?
C20B C19B C24B 120.7(5) . . ?
C24B C19B C18B 121.8(4) . . ?
C21B C20B C19B 119.6(5) . . ?
C20B C21B Cl4B 118.7(4) . . ?
C20B C21B C22B 122.1(4) . . ?
C22B C21B Cl4B 119.2(4) . . ?
C21B C22B C23B 118.4(5) . . ?
C22B C23B Cl3B 119.2(4) . . ?
C22B C23B C24B 122.5(5) . . ?
C24B C23B Cl3B 118.3(4) . . ?
O2B C24B C19B 124.1(4) . . ?
O2B C24B C23B 119.1(5) . . ?
C19B C24B C23B 116.7(4) . . ?
Cl2 C1 Cl1 114.2(8) . . ?
Cl2 C1X Cl1X 117.9(7) . . ?
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
Cu1A O1A 1.893(3) . ?
Cu1A O2A 1.896(3) . ?
Cu1A N1A 1.965(4) . ?
Cu1A N2A 1.955(4) . ?
Cl1A C2A 1.733(5) . ?
Cl2A C4A 1.742(5) . ?
Cl3A C23A 1.734(5) . ?
Cl4A C21A 1.754(5) . ?
Si1A O3A 1.616(3) . ?
Si1A C10A 1.849(5) . ?
Si1A C11A 1.861(5) . ?
Si1A C12A 1.849(5) . ?
Si2A O3A 1.627(4) . ?
Si2A C13A 1.862(5) . ?
Si2A C14A 1.856(6) . ?
Si2A C15A 1.850(5) . ?
O1A C1A 1.285(5) . ?
O2A C24A 1.305(5) . ?
N1A C7A 1.272(6) . ?
N1A C8A 1.471(6) . ?
N2A C17A 1.490(5) . ?
N2A C18A 1.283(5) . ?
C1A C2A 1.415(6) . ?
C1A C6A 1.420(6) . ?
C2A C3A 1.375(7) . ?
C3A C4A 1.389(7) . ?
C4A C5A 1.367(6) . ?
C5A C6A 1.409(6) . ?
C6A C7A 1.444(6) . ?
C8A C9A 1.513(7) . ?
C9A C10A 1.542(6) . ?
C15A C16A 1.520(7) . ?
C16A C17A 1.525(6) . ?
C18A C19A 1.448(5) . ?
C19A C20A 1.406(6) . ?
C19A C24A 1.400(6) . ?
C20A C21A 1.366(6) . ?
C21A C22A 1.385(6) . ?
C22A C23A 1.372(6) . ?
C23A C24A 1.421(6) . ?
Cu1B O1B 1.896(3) . ?
Cu1B O2B 1.905(3) . ?
Cu1B N1B 1.971(4) . ?
Cu1B N2B 1.971(4) . ?
Cl1B C2B 1.726(5) . ?
Cl2B C4B 1.743(4) . ?
Cl3B C23B 1.728(5) . ?
Cl4B C21B 1.760(4) . ?
Si1B O3B 1.623(4) . ?
Si1B C10B 1.853(5) . ?
Si1B C11B 1.849(5) . ?
Si1B C12B 1.852(5) . ?
Si2B O3B 1.626(4) . ?
Si2B C13B 1.868(5) . ?
Si2B C14B 1.847(6) . ?
Si2B C15B 1.846(5) . ?
O1B C1B 1.296(5) . ?
O2B C24B 1.304(5) . ?
N1B C7B 1.291(5) . ?
N1B C8B 1.478(6) . ?
N2B C17B 1.470(6) . ?
N2B C18B 1.282(5) . ?
C1B C2B 1.423(6) . ?
C1B C6B 1.418(6) . ?
C2B C3B 1.376(6) . ?
C3B C4B 1.386(7) . ?
C4B C5B 1.369(7) . ?
C5B C6B 1.409(6) . ?
C6B C7B 1.439(6) . ?
C8B C9B 1.518(6) . ?
C9B C10B 1.540(6) . ?
C15B C16B 1.525(6) . ?
C16B C17B 1.523(6) . ?
C18B C19B 1.432(6) . ?
C19B C20B 1.404(6) . ?
C19B C24B 1.412(6) . ?
C20B C21B 1.370(6) . ?
C21B C22B 1.377(7) . ?
C22B C23B 1.386(6) . ?
C23B C24B 1.414(6) . ?
Cl1 C1 1.744(11) . ?
Cl1X C1X 1.733(10) . ?
Cl2 C1 1.600(11) . ?
Cl2 C1X 1.627(11) . ?
