#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708305.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_7708305
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         'C24 H34 Cu N2 O5 Si2'
_chemical_formula_sum            'C24 H34 Cu N2 O5 Si2'
_chemical_formula_weight         550.25
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-30
_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                 96.812(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9833(18)
_cell_length_b                   14.3565(11)
_cell_length_c                   26.913(2)
_cell_measurement_reflns_used    2938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.1850
_cell_measurement_theta_min      1.6330
_cell_volume                     5748.3(9)
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  25.00   1.00  100.00    --  -20.27 -99.00 150.00   43
  2  ω    -44.00  52.00   1.00  100.00    --  -20.27  77.00  60.00   96
  3  ω     65.00  91.00   1.00  100.00    --   22.30  57.00   0.00   26
  4  ω    -48.00  46.00   1.00  100.00    --   22.30 -57.00-150.00   94
;
_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      -0.0424808000
_diffrn_orient_matrix_UB_12      -0.0034693000
_diffrn_orient_matrix_UB_13      0.0090170000
_diffrn_orient_matrix_UB_21      -0.0064058000
_diffrn_orient_matrix_UB_22      0.0486791000
_diffrn_orient_matrix_UB_23      -0.0033837000
_diffrn_orient_matrix_UB_31      -0.0206674000
_diffrn_orient_matrix_UB_32      -0.0078865000
_diffrn_orient_matrix_UB_33      -0.0247165000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_unetI/netI     0.2586
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21655
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.610
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68391
_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    1.272
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10114
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.2303
_refine_ls_R_factor_gt           0.0656
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3345
_reflns_number_total             10114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01980e2.cif
_cod_data_source_block           shi_4158_mada
_cod_depositor_comments
;

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H68 Cu2 N4 O10 Si4'
_cod_original_formula_weight         1100.50
_cod_original_formula_moiety         '2(C24 H34 Cu N2 O5 Si2)'
_cod_original_formula_units_Z            4
_cod_database_code               7708305
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20N2O5Si1Cl2Mn1
_chemical_oxdiff_usercomment     DS36
_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   0.966
_shelx_estimated_absorpt_t_min   0.880
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2A(0.114) H5A(0.201) H3A(0.103) H4A(0.128) H5AA(0.107)
 H7A(0.081) H8AA(0.098) H8AB(0.098) H9AA(0.087) H9AB(0.087) H10A(0.096)
 H10B(0.096) H11A(0.251) H11B(0.251) H11C(0.251) H12A(0.215) H12B(0.215)
 H12C(0.215) H13A(0.199) H13B(0.199) H13C(0.199) H14A(0.209) H14B(0.209)
 H14C(0.209) H15A(0.111) H15B(0.111) H16A(0.103) H16B(0.103) H17A(0.082)
 H17B(0.082) H18A(0.084) H20A(0.137) H21A(0.166) H22A(0.156) H2B(0.176)
 H5B(0.164) H3B(0.123) H4B(0.147) H5BA(0.137) H7B(0.093) H8BA(0.092)
 H8BB(0.092) H9BA(0.106) H9BB(0.106) H10C(0.108) H10D(0.108) H11D(0.201)
 H11E(0.201) H11F(0.201) H12D(0.152) H12E(0.152) H12F(0.152) H13D(0.161)
 H13E(0.161) H13F(0.161) H14D(0.158) H14E(0.158) H14F(0.158) H15C(0.109)
 H15D(0.109) H16C(0.098) H16D(0.098) H17C(0.095) H17D(0.095) H18B(0.09)
 H20B(0.102) H21B(0.126) H22B(0.118)
 Fixed X: H2A(0.367937) H5A(0.087544) H3A(0.27018) H4A(0.131854)
 H5AA(0.062677) H7A(0.061539) H8AA(0.030372) H8AB(0.069161) H9AA(0.190555)
 H9AB(0.098301) H10A(0.188066) H10B(0.097777) H11A(0.193516) H11B(0.102826)
 H11C(0.139956) H12A(0.256459) H12B(0.187469) H12C(0.288929) H13A(0.478652)
 H13B(0.530572) H13C(0.435722) H14A(0.434634) H14B(0.524924) H14C(0.444264)
 H15A(0.410602) H15B(0.508624) H16A(0.370362) H16B(0.471805) H17A(0.503877)
 H17B(0.439687) H18A(0.461511) H20A(0.444321) H21A(0.356806) H22A(0.202488)
 H2B(0.089261) H5B(0.497773) H3B(-0.102414) H4B(-0.123537) H5BA(-0.016244)
 H7B(0.125859) H8BA(0.245668) H8BB(0.334717) H9BA(0.302123) H9BB(0.318046)
 H10C(0.143972) H10D(0.169593) H11D(0.032807) H11E(0.075927) H11F(0.074717)
 H12D(0.273107) H12E(0.275507) H12F(0.336397) H13D(0.099737) H13E(0.124847)
 H13F(0.073137) H14D(0.363967) H14E(0.314377) H14F(0.286207) H15C(0.325052)
 H15D(0.301994) H16C(0.185222) H16D(0.168447) H17C(0.291715) H17D(0.216151)
 H18B(0.424261) H20B(0.575685) H21B(0.700334) H22B(0.6867)
 Fixed Y: H2A(0.476415) H5A(0.716499) H3A(0.326506) H4A(0.262851)
 H5AA(0.288078) H7A(0.356472) H8AA(0.406083) H8AB(0.503791) H9AA(0.428654)
 H9AB(0.405512) H10A(0.282885) H10B(0.259797) H11A(0.248846) H11B(0.227606)
 H11C(0.329736) H12A(0.106227) H12B(0.083627) H12C(0.100227) H13A(0.162772)
 H13B(0.215442) H13C(0.172382) H14A(0.406621) H14B(0.353771) H14C(0.301381)
 H15A(0.463851) H15B(0.425983) H16A(0.36978) H16B(0.343681) H17A(0.502355)
 H17B(0.456911) H18A(0.633381) H20A(0.783251) H21A(0.89714) H22A(0.875195)
 H2B(0.658577) H5B(0.497367) H3B(0.581163) H4B(0.495448) H5BA(0.492875)
 H7B(0.541463) H8BA(0.562171) H8BB(0.581849) H9BA(0.74371) H9BB(0.701737)
 H10C(0.727641) H10D(0.706536) H11D(0.873851) H11E(0.875831) H11F(0.966331)
 H12D(0.96629) H12E(0.86483) H12F(0.89135) H13D(1.09311) H13E(1.08848)
 H13F(1.0056) H14D(1.052819) H14E(1.132159) H14F(1.108789) H15C(0.898843)
 H15D(0.984865) H16C(0.834067) H16D(0.918009) H17C(0.86909) H17D(0.792909)
 H18B(0.823347) H20B(0.790081) H21B(0.70983) H22B(0.586966)
 Fixed Z: H2A(0.675477) H5A(0.850623) H3A(0.594876) H4A(0.603145)
 H5AA(0.673844) H7A(0.753394) H8AA(0.821388) H8AB(0.838957) H9AA(0.88685)
 H9AB(0.905668) H10A(0.847128) H10B(0.868389) H11A(1.016707) H11B(0.983327)
 H11C(0.987577) H12A(0.893024) H12B(0.930814) H12C(0.950514) H13A(0.958107)
 H13B(0.919347) H13C(0.902317) H14A(1.017596) H14B(1.013166) H14C(1.032816)
 H15A(0.910149) H15B(0.911846) H16A(0.84023) H16B(0.840788) H17A(0.824697)
 H17B(0.780901) H18A(0.854887) H20A(0.88497) H21A(0.914219) H22A(0.912731)
 H2B(0.787244) H5B(0.659643) H3B(0.73707) H4B(0.664082) H5BA(0.611745)
 H7B(0.590231) H8BA(0.55781) H8BB(0.593098) H9BA(0.588197) H9BB(0.53631)
 H10C(0.561905) H10D(0.508292) H11D(0.508172) H11E(0.457882) H11F(0.490382)
 H12D(0.480041) H12E(0.458701) H12F(0.508101) H13D(0.602263) H13E(0.660423)
 H13F(0.632103) H14D(0.601894) H14E(0.627784) H14F(0.571184) H15C(0.670876)
 H15D(0.70258) H16C(0.682231) H16D(0.717067) H17C(0.77454) H17D(0.767562)
 H18B(0.769954) H20B(0.786299) H21B(0.768617) H22B(0.713676)
;
_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 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.701
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 0.25009(6) 0.51816(7) 0.79599(3) 0.0615(3) Uani 1 1 d . . . . .
Si1A Si 0.41837(16) 0.31406(19) 0.94487(8) 0.0773(8) Uani 1 1 d . . . . .
Si2A Si 0.21788(17) 0.2442(2) 0.93213(8) 0.0820(8) Uani 1 1 d . . . . .
O1A O 0.2881(3) 0.4706(4) 0.73621(14) 0.0640(15) Uani 1 1 d . . . . .
O2A O 0.3656(3) 0.4297(4) 0.65497(15) 0.0763(16) Uani 1 1 d . . . . .
H2A H 0.367937 0.476415 0.675477 0.114 Uiso 1 1 d R . . . .
O4A O 0.2037(4) 0.6098(4) 0.83821(16) 0.0734(16) Uani 1 1 d . . . . .
O5A O 0.1087(5) 0.7391(5) 0.8783(2) 0.134(3) Uani 1 1 d . . . . .
H5A H 0.087544 0.716499 0.850623 0.201 Uiso 1 1 d R . . . .
O3A O 0.3125(3) 0.2997(4) 0.94155(18) 0.0948(19) Uani 1 1 d . . . . .
N1A N 0.1421(4) 0.4404(5) 0.7903(2) 0.0609(18) Uani 1 1 d . . . . .
N2A N 0.3757(4) 0.5468(5) 0.82216(18) 0.0571(17) Uani 1 1 d . . . . .
C1A C 0.2436(5) 0.4135(5) 0.7042(2) 0.055(2) Uani 1 1 d . . . . .
C2A C 0.2832(6) 0.3941(5) 0.6605(3) 0.062(2) Uani 1 1 d . . . . .
C3A C 0.2425(6) 0.3384(6) 0.6234(3) 0.086(3) Uani 1 1 d . . . . .
H3A H 0.270180 0.326506 0.594876 0.103 Uiso 1 1 calc R . . . .
C4A C 0.1600(7) 0.2999(7) 0.6287(3) 0.107(4) Uani 1 1 d . . . . .
H4A H 0.131854 0.262851 0.603145 0.128 Uiso 1 1 calc R . . . .
C5A C 0.1182(6) 0.3148(6) 0.6706(3) 0.089(3) Uani 1 1 d . . . . .
H5AA H 0.062677 0.288078 0.673844 0.107 Uiso 1 1 calc R . . . .
C6A C 0.1626(5) 0.3729(6) 0.7094(3) 0.061(2) Uani 1 1 d . . . . .
C7A C 0.1157(5) 0.3878(6) 0.7527(3) 0.068(2) Uani 1 1 d . . . . .
H7A H 0.061539 0.356472 0.753394 0.081 Uiso 1 1 calc R . . . .
C8A C 0.0853(5) 0.4403(6) 0.8316(2) 0.082(3) Uani 1 1 d . . . . .
H8AA H 0.030372 0.406083 0.821388 0.098 Uiso 1 1 calc R . . . .
H8AB H 0.069161 0.503791 0.838957 0.098 Uiso 1 1 calc R . . . .
C9A C 0.1342(5) 0.3960(6) 0.8784(2) 0.072(2) Uani 1 1 d . . . . .
H9AA H 0.190555 0.428654 0.886850 0.087 Uiso 1 1 calc R . . . .
H9AB H 0.098301 0.405512 0.905668 0.087 Uiso 1 1 calc R . . . .
C10A C 0.1541(5) 0.2933(5) 0.8752(2) 0.080(3) Uani 1 1 d . . . . .
H10A H 0.188066 0.282885 0.847128 0.096 Uiso 1 1 calc R . . . .
H10B H 0.097777 0.259797 0.868389 0.096 Uiso 1 1 calc R . . . .
C11A C 0.1562(5) 0.2651(8) 0.9865(2) 0.168(6) Uani 1 1 d . . . . .
H11A H 0.193516 0.248846 1.016707 0.251 Uiso 1 1 d R . . . .
H11B H 0.102826 0.227606 0.983327 0.251 Uiso 1 1 d R . . . .
H11C H 0.139956 0.329736 0.987577 0.251 Uiso 1 1 d R . . . .
C12A C 0.2404(6) 0.1185(6) 0.9259(3) 0.144(4) Uani 1 1 d . . . . .
H12A H 0.256459 0.106227 0.893024 0.215 Uiso 1 1 d R . . . .
H12B H 0.187469 0.083627 0.930814 0.215 Uiso 1 1 d R . . . .
H12C H 0.288929 0.100227 0.950514 0.215 Uiso 1 1 d R . . . .
C13A C 0.4723(6) 0.2027(6) 0.9293(3) 0.133(4) Uani 1 1 d . . . . .
H13A H 0.478652 0.162772 0.958107 0.199 Uiso 1 1 d R . . . .
H13B H 0.530572 0.215442 0.919347 0.199 Uiso 1 1 d R . . . .
H13C H 0.435722 0.172382 0.902317 0.199 Uiso 1 1 d R . . . .
C14A C 0.4607(5) 0.3480(7) 1.0100(2) 0.139(4) Uani 1 1 d . . . . .
H14A H 0.434634 0.406621 1.017596 0.209 Uiso 1 1 d R . . . .
H14B H 0.524924 0.353771 1.013166 0.209 Uiso 1 1 d R . . . .
H14C H 0.444264 0.301381 1.032816 0.209 Uiso 1 1 d R . . . .
C15A C 0.4459(5) 0.4098(6) 0.9031(2) 0.092(3) Uani 1 1 d . . . . .
H15A H 0.410602 0.463851 0.910149 0.111 Uiso 1 1 calc R . . . .
H15B H 0.508624 0.425983 0.911846 0.111 Uiso 1 1 calc R . . . .
C16A C 0.4312(5) 0.3927(6) 0.8487(2) 0.086(3) Uani 1 1 d . . . . .
H16A H 0.370362 0.369780 0.840230 0.103 Uiso 1 1 calc R . . . .
H16B H 0.471805 0.343681 0.840788 0.103 Uiso 1 1 calc R . . . .
C17A C 0.4445(4) 0.4762(6) 0.8157(2) 0.069(2) Uani 1 1 d . . . . .
H17A H 0.503877 0.502355 0.824697 0.082 Uiso 1 1 calc R . . . .
H17B H 0.439687 0.456911 0.780901 0.082 Uiso 1 1 calc R . . . .
C18A C 0.4002(6) 0.6235(6) 0.8466(2) 0.070(2) Uani 1 1 d . . . . .
H18A H 0.461511 0.633381 0.854887 0.084 Uiso 1 1 calc R . . . .
C19A C 0.3413(8) 0.6923(7) 0.8613(3) 0.077(3) Uani 1 1 d . . . . .
C20A C 0.3824(8) 0.7753(8) 0.8830(3) 0.114(4) Uani 1 1 d . U . . .
H20A H 0.444321 0.783251 0.884970 0.137 Uiso 1 1 calc R . . . .
C21A C 0.3304(10) 0.8426(10) 0.9009(4) 0.139(6) Uani 1 1 d . U . . .
H21A H 0.356806 0.897140 0.914219 0.166 Uiso 1 1 calc R . . . .
C22A C 0.2371(10) 0.8300(9) 0.8993(4) 0.130(6) Uani 1 1 d . . . . .
H22A H 0.202488 0.875195 0.912731 0.156 Uiso 1 1 calc R . . . .
C23A C 0.1970(9) 0.7518(9) 0.8782(3) 0.100(4) Uani 1 1 d . U . . .
C24A C 0.2489(8) 0.6828(7) 0.8579(3) 0.072(3) Uani 1 1 d . U . . .
Cu1B Cu 0.27943(6) 0.65444(7) 0.69102(3) 0.0628(3) Uani 1 1 d . . . . .
Si1B Si 0.18933(18) 0.8670(2) 0.52557(8) 0.0846(8) Uani 1 1 d . . . . .
Si2B Si 0.22488(17) 0.99749(19) 0.62109(8) 0.0796(8) Uani 1 1 d . . . . .
O1B O 0.1693(4) 0.6541(4) 0.71915(16) 0.0799(17) Uani 1 1 d . . . . .
O2B O 0.0366(4) 0.6645(5) 0.7753(2) 0.117(2) Uani 1 1 d . . . . .
H2B H 0.089261 0.658577 0.787244 0.176 Uiso 1 1 d R . . . .
O4B O 0.3966(3) 0.6143(4) 0.68086(16) 0.0700(16) Uani 1 1 d . . . . .
O5B O 0.5480(4) 0.5215(4) 0.6640(2) 0.110(2) Uani 1 1 d . . . . .
H5B H 0.497773 0.497367 0.659643 0.164 Uiso 1 1 d R . . . .
O3B O 0.2041(4) 0.9200(4) 0.57816(17) 0.123(2) Uani 1 1 d . . . . .
N1B N 0.2240(5) 0.6013(5) 0.6268(2) 0.0647(19) Uani 1 1 d . . . . .
N2B N 0.3263(5) 0.7576(4) 0.73574(19) 0.0595(18) Uani 1 1 d . . . . .
C1B C 0.0946(6) 0.6146(6) 0.7012(3) 0.071(3) Uani 1 1 d . . . . .
C2B C 0.0225(6) 0.6174(7) 0.7312(3) 0.084(3) Uani 1 1 d . . . . .
C3B C -0.0562(6) 0.5765(7) 0.7170(3) 0.103(3) Uani 1 1 d . U . . .
H3B H -0.102414 0.581163 0.737070 0.123 Uiso 1 1 calc R . . . .
C4B C -0.0697(7) 0.5270(8) 0.6727(4) 0.123(4) Uani 1 1 d . U . . .
H4B H -0.123537 0.495448 0.664082 0.147 Uiso 1 1 calc R . . . .
C5B C -0.0056(7) 0.5245(8) 0.6420(3) 0.114(4) Uani 1 1 d . . . . .
H5BA H -0.016244 0.492875 0.611745 0.137 Uiso 1 1 calc R . . . .
C6B C 0.0785(6) 0.5694(7) 0.6550(3) 0.082(3) Uani 1 1 d . . . . .
C7B C 0.1438(6) 0.5691(6) 0.6211(3) 0.078(3) Uani 1 1 d . . . . .
H7B H 0.125859 0.541463 0.590231 0.093 Uiso 1 1 calc R . . . .
C8B C 0.2739(5) 0.6038(6) 0.5834(2) 0.077(3) Uani 1 1 d . . . . .
H8BA H 0.245668 0.562171 0.557810 0.092 Uiso 1 1 calc R . . . .
H8BB H 0.334717 0.581849 0.593098 0.092 Uiso 1 1 calc R . . . .
C9B C 0.2773(5) 0.7019(6) 0.5618(3) 0.088(3) Uani 1 1 d . . . . .
H9BA H 0.302123 0.743710 0.588197 0.106 Uiso 1 1 calc R . . . .
H9BB H 0.318046 0.701737 0.536310 0.106 Uiso 1 1 calc R . . . .
C10B C 0.1883(5) 0.7397(6) 0.5392(2) 0.090(3) Uani 1 1 d . . . . .
H10C H 0.143972 0.727641 0.561905 0.108 Uiso 1 1 calc R . . . .
H10D H 0.169593 0.706536 0.508292 0.108 Uiso 1 1 calc R . . . .
C11B C 0.0802(5) 0.8997(6) 0.4914(3) 0.134(4) Uani 1 1 d . . . . .
H11D H 0.032807 0.873851 0.508172 0.201 Uiso 1 1 d R . . . .
H11E H 0.075927 0.875831 0.457882 0.201 Uiso 1 1 d R . . . .
H11F H 0.074717 0.966331 0.490382 0.201 Uiso 1 1 d R . . . .
C12B C 0.2793(5) 0.9016(6) 0.4887(2) 0.101(3) Uani 1 1 d . . . . .
H12D H 0.273107 0.966290 0.480041 0.152 Uiso 1 1 d R . . . .
H12E H 0.275507 0.864830 0.458701 0.152 Uiso 1 1 d R . . . .
H12F H 0.336397 0.891350 0.508101 0.152 Uiso 1 1 d R . . . .
C13B C 0.1180(5) 1.0528(6) 0.6301(3) 0.107(3) Uani 1 1 d . . . . .
H13D H 0.099737 1.093110 0.602263 0.161 Uiso 1 1 d R . . . .
H13E H 0.124847 1.088480 0.660423 0.161 Uiso 1 1 d R . . . .
H13F H 0.073137 1.005600 0.632103 0.161 Uiso 1 1 d R . . . .
C14B C 0.3072(5) 1.0831(6) 0.6034(2) 0.105(3) Uani 1 1 d . . . . .
H14D H 0.363967 1.052819 0.601894 0.158 Uiso 1 1 d R . . . .
H14E H 0.314377 1.132159 0.627784 0.158 Uiso 1 1 d R . . . .
H14F H 0.286207 1.108789 0.571184 0.158 Uiso 1 1 d R . . . .
C15B C 0.2761(5) 0.9377(5) 0.6794(2) 0.091(3) Uani 1 1 d . . . . .
H15C H 0.325052 0.898843 0.670876 0.109 Uiso 1 1 calc R . . . .
H15D H 0.301994 0.984865 0.702580 0.109 Uiso 1 1 calc R . . . .
C16B C 0.2147(5) 0.8786(5) 0.7059(2) 0.081(3) Uani 1 1 d . . . . .
H16C H 0.185222 0.834067 0.682231 0.098 Uiso 1 1 calc R . . . .
H16D H 0.168447 0.918009 0.717067 0.098 Uiso 1 1 calc R . . . .
C17B C 0.2610(5) 0.8253(5) 0.7509(2) 0.079(3) Uani 1 1 d . . . . .
H17C H 0.291715 0.869090 0.774540 0.095 Uiso 1 1 calc R . . . .
H17D H 0.216151 0.792909 0.767562 0.095 Uiso 1 1 calc R . . . .
C18B C 0.4102(7) 0.7710(6) 0.7502(2) 0.075(3) Uani 1 1 d . . . . .
H18B H 0.424261 0.823347 0.769954 0.090 Uiso 1 1 calc R . . . .
C19B C 0.4844(6) 0.7149(6) 0.7396(3) 0.069(2) Uani 1 1 d . . . . .
C20B C 0.5700(7) 0.7409(6) 0.7637(3) 0.085(3) Uani 1 1 d . . . . .
H20B H 0.575685 0.790081 0.786299 0.102 Uiso 1 1 calc R . . . .
C21B C 0.6438(7) 0.6929(8) 0.7532(4) 0.105(4) Uani 1 1 d . . . . .
H21B H 0.700334 0.709830 0.768617 0.126 Uiso 1 1 calc R . . . .
C22B C 0.6357(6) 0.6197(7) 0.7201(3) 0.098(3) Uani 1 1 d . . . . .
H22B H 0.686700 0.586966 0.713676 0.118 Uiso 1 1 calc R . . . .
C23B C 0.5529(6) 0.5943(6) 0.6964(3) 0.075(2) Uani 1 1 d . . . . .
C24B C 0.4738(6) 0.6414(6) 0.7054(3) 0.063(2) Uani 1 1 d . . . . .
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'
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 O4A 156.1(2) . . ?
O1A Cu1A N1A 93.3(2) . . ?
O1A Cu1A N2A 90.5(2) . . ?
O4A Cu1A N1A 94.8(2) . . ?
O4A Cu1A N2A 92.4(2) . . ?
N1A Cu1A N2A 153.1(2) . . ?
O3A Si1A C13A 109.4(4) . . ?
O3A Si1A C14A 108.3(3) . . ?
O3A Si1A C15A 110.7(4) . . ?
C14A Si1A C13A 109.2(4) . . ?
C15A Si1A C13A 111.5(3) . . ?
C15A Si1A C14A 107.6(4) . . ?
O3A Si2A C10A 107.4(4) . . ?
O3A Si2A C11A 107.9(4) . . ?
O3A Si2A C12A 109.2(4) . . ?
C10A Si2A C12A 112.3(4) . . ?
C11A Si2A C10A 109.7(4) . . ?
C11A Si2A C12A 110.2(5) . . ?
C1A O1A Cu1A 127.0(5) . . ?
C24A O4A Cu1A 125.1(6) . . ?
Si1A O3A Si2A 157.0(4) . . ?
C7A N1A Cu1A 124.8(5) . . ?
C7A N1A C8A 116.1(7) . . ?
C8A N1A Cu1A 119.1(5) . . ?
C17A N2A Cu1A 117.8(5) . . ?
C18A N2A Cu1A 123.5(6) . . ?
C18A N2A C17A 118.6(7) . . ?
O1A C1A C2A 116.1(7) . . ?
O1A C1A C6A 125.9(7) . . ?
C6A C1A C2A 118.0(7) . . ?
O2A C2A C1A 119.7(7) . . ?
O2A C2A C3A 118.2(7) . . ?
C3A C2A C1A 122.1(8) . . ?
C2A C3A C4A 119.2(8) . . ?
C5A C4A C3A 121.8(8) . . ?
C4A C5A C6A 118.2(8) . . ?
C1A C6A C5A 120.8(7) . . ?
C1A C6A C7A 122.8(7) . . ?
C5A C6A C7A 116.4(8) . . ?
N1A C7A C6A 125.9(7) . . ?
N1A C8A C9A 111.1(6) . . ?
C10A C9A C8A 116.2(6) . . ?
C9A C10A Si2A 114.3(5) . . ?
C16A C15A Si1A 117.4(6) . . ?
C15A C16A C17A 115.7(7) . . ?
N2A C17A C16A 109.4(5) . . ?
N2A C18A C19A 125.5(9) . . ?
C18A C19A C20A 116.3(11) . . ?
C24A C19A C18A 124.5(10) . . ?
C24A C19A C20A 119.1(10) . . ?
C21A C20A C19A 119.8(13) . . ?
C20A C21A C22A 120.4(15) . . ?
C23A C22A C21A 120.4(14) . . ?
O5A C23A C22A 119.9(12) . . ?
O5A C23A C24A 119.9(12) . . ?
C22A C23A C24A 120.2(13) . . ?
O4A C24A C19A 124.4(9) . . ?
O4A C24A C23A 115.6(11) . . ?
C19A C24A C23A 120.0(10) . . ?
O1B Cu1B O4B 157.0(2) . . ?
O1B Cu1B N1B 93.0(2) . . ?
O1B Cu1B N2B 91.2(3) . . ?
O4B Cu1B N1B 93.3(2) . . ?
O4B Cu1B N2B 92.7(3) . . ?
N1B Cu1B N2B 154.0(2) . . ?
O3B Si1B C10B 107.2(3) . . ?
O3B Si1B C11B 110.0(4) . . ?
O3B Si1B C12B 108.5(3) . . ?
C11B Si1B C10B 108.7(4) . . ?
C12B Si1B C10B 113.3(4) . . ?
C12B Si1B C11B 109.1(3) . . ?
O3B Si2B C13B 107.3(4) . . ?
O3B Si2B C14B 110.8(3) . . ?
O3B Si2B C15B 108.1(4) . . ?
C13B Si2B C14B 111.6(4) . . ?
C13B Si2B C15B 111.5(3) . . ?
C14B Si2B C15B 107.6(4) . . ?
C1B O1B Cu1B 127.3(5) . . ?
C24B O4B Cu1B 127.5(5) . . ?
Si1B O3B Si2B 163.7(4) . . ?
C7B N1B Cu1B 122.3(5) . . ?
C7B N1B C8B 118.4(7) . . ?
C8B N1B Cu1B 119.2(5) . . ?
C17B N2B Cu1B 117.6(5) . . ?
C18B N2B Cu1B 123.9(6) . . ?
C18B N2B C17B 118.4(7) . . ?
O1B C1B C2B 117.1(8) . . ?
O1B C1B C6B 125.8(8) . . ?
C6B C1B C2B 117.1(8) . . ?
O2B C2B C1B 117.3(9) . . ?
C3B C2B O2B 120.7(9) . . ?
C3B C2B C1B 122.0(9) . . ?
C2B C3B C4B 120.5(10) . . ?
C5B C4B C3B 120.2(10) . . ?
C4B C5B C6B 121.1(10) . . ?
C1B C6B C5B 118.9(8) . . ?
C1B C6B C7B 121.1(9) . . ?
C7B C6B C5B 120.0(10) . . ?
N1B C7B C6B 129.2(8) . . ?
N1B C8B C9B 111.7(7) . . ?
C10B C9B C8B 114.8(7) . . ?
C9B C10B Si1B 114.0(6) . . ?
C16B C15B Si2B 116.5(6) . . ?
C15B C16B C17B 114.5(7) . . ?
N2B C17B C16B 111.4(5) . . ?
N2B C18B C19B 127.7(8) . . ?
C20B C19B C18B 116.4(9) . . ?
C24B C19B C18B 121.8(9) . . ?
C24B C19B C20B 121.7(8) . . ?
C21B C20B C19B 119.1(9) . . ?
C20B C21B C22B 120.7(10) . . ?
C21B C22B C23B 120.6(10) . . ?
O5B C23B C22B 118.6(9) . . ?
O5B C23B C24B 119.8(9) . . ?
C22B C23B C24B 121.6(9) . . ?
O4B C24B C19B 125.2(8) . . ?
O4B C24B C23B 118.5(8) . . ?
C19B C24B C23B 116.3(8) . . ?
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 1.896(4) . ?
Cu1A O4A 1.922(5) . ?
Cu1A N1A 1.957(6) . ?
Cu1A N2A 1.972(6) . ?
Si1A O3A 1.591(5) . ?
Si1A C13A 1.862(8) . ?
Si1A C14A 1.856(7) . ?
Si1A C15A 1.854(7) . ?
Si2A O3A 1.620(6) . ?
Si2A C10A 1.847(7) . ?
Si2A C11A 1.845(7) . ?
Si2A C12A 1.848(8) . ?
O1A C1A 1.314(7) . ?
O2A C2A 1.361(8) . ?
O4A C24A 1.324(9) . ?
O5A C23A 1.337(12) . ?
N1A C7A 1.287(8) . ?
N1A C8A 1.479(7) . ?
N2A C17A 1.471(8) . ?
N2A C18A 1.313(9) . ?
C1A C2A 1.406(8) . ?
C1A C6A 1.369(9) . ?
C2A C3A 1.365(9) . ?
C3A C4A 1.377(10) . ?
C4A C5A 1.370(9) . ?
C5A C6A 1.435(9) . ?
C6A C7A 1.445(9) . ?
C8A C9A 1.518(8) . ?
C9A C10A 1.509(9) . ?
C15A C16A 1.475(7) . ?
C16A C17A 1.520(9) . ?
C18A C19A 1.412(10) . ?
C19A C20A 1.434(12) . ?
C19A C24A 1.383(11) . ?
C20A C21A 1.364(13) . ?
C21A C22A 1.404(15) . ?
C22A C23A 1.366(15) . ?
C23A C24A 1.408(12) . ?
Cu1B O1B 1.896(5) . ?
Cu1B O4B 1.898(5) . ?
Cu1B N1B 1.980(6) . ?
Cu1B N2B 1.984(6) . ?
Si1B O3B 1.599(5) . ?
Si1B C10B 1.864(8) . ?
Si1B C11B 1.839(8) . ?
Si1B C12B 1.834(7) . ?
Si2B O3B 1.608(6) . ?
Si2B C13B 1.829(7) . ?
Si2B C14B 1.844(7) . ?
Si2B C15B 1.872(7) . ?
O1B C1B 1.296(9) . ?
O2B C2B 1.361(9) . ?
O4B C24B 1.320(8) . ?
O5B C23B 1.357(9) . ?
N1B C7B 1.280(9) . ?
N1B C8B 1.460(8) . ?
N2B C17B 1.470(8) . ?
N2B C18B 1.286(9) . ?
C1B C2B 1.423(10) . ?
C1B C6B 1.397(10) . ?
C2B C3B 1.333(11) . ?
C3B C4B 1.382(11) . ?
C4B C5B 1.339(10) . ?
C5B C6B 1.421(11) . ?
C6B C7B 1.416(10) . ?
C8B C9B 1.527(9) . ?
C9B C10B 1.501(9) . ?
C15B C16B 1.494(9) . ?
C16B C17B 1.529(8) . ?
C18B C19B 1.428(10) . ?
C19B C20B 1.417(10) . ?
C19B C24B 1.398(10) . ?
C20B C21B 1.361(11) . ?
C21B C22B 1.374(11) . ?
C22B C23B 1.375(11) . ?
C23B C24B 1.411(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2A H2A O4B 0.87 2.03 2.765(7) 142.5 . yes
O5A H5A O2B 0.84 2.21 3.048(9) 176.2 . yes
O2B H2B O4A 0.82 2.18 2.957(7) 158.1 . yes
O5B H5B O2A 0.82 2.20 3.017(8) 174.9 . yes
