#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:45:05 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127391.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_7127391
loop_
_publ_author_name
'Boysen, Nils'
'Misimi, Bujamin'
'Muriqi, Arbresha'
'Wree, Jan-Lucas'
'Hasselmann, Tim'
'Rogalla, Detlef'
'Haeger, Tobias'
'Theirich, Detlef'
'Nolan, Michael'
'Riedl, Thomas'
'Devi, Anjana'
_publ_section_title
;
 A carbene stabilized precursor for the spatial atomic layer deposition of
 copper thin films.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13752
_journal_page_last               13755
_journal_paper_doi               10.1039/d0cc05781a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C17 H40 Cu N3 Si2'
_chemical_formula_sum            'C17 H40 Cu N3 Si2'
_chemical_formula_weight         406.24
_chemical_melting_point          366
_chemical_name_common            Cu(NHC)(hmds)
_chemical_name_systematic
'(1,3-di-tert-butyl-imidazolin-2-ylidene) copper(I) bis(trimethylsilyl)amide'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.257(5)
_cell_angle_beta                 103.276(5)
_cell_angle_gamma                101.697(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8580(5)
_cell_length_b                   9.6854(6)
_cell_length_c                   14.7645(9)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.8630
_cell_measurement_theta_min      4.8950
_cell_volume                     1148.85(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00    1.00    --  -41.10 -37.00   0.00   99
  2  ω    -96.00  -2.00   1.00    1.00    --  -41.10 125.00-120.00   94
  3  ω    -40.00  -4.00   1.00    1.00    --  -41.10 125.00-180.00   36
  4  ω    -67.00  26.00   1.00    1.00    --  -41.10  37.00-180.00   93
  5  ω     53.00  82.00   1.00    1.00    --   41.10-125.00-180.00   29
  6  ω     93.00 154.00   1.00    4.00    --  106.28 111.00  30.00   61
  7  ω     93.00 138.00   1.00    4.00    --  106.28 178.00-150.00   45
  8  ω     35.00 110.00   1.00    4.00    --  106.28-111.00-180.00   75
  9  ω     26.00 104.00   1.00    4.00    --  106.28 -94.00-120.00   78
 10  ω    108.00 139.00   1.00    4.00    --  106.28 -77.00 -60.00   31
 11  ω    112.00 153.00   1.00    4.00    --  106.28 111.00 -60.00   41
 12  ω     79.00 148.00   1.00    4.00    --  106.28  30.00   0.00   69
 13  ω    133.00 158.00   1.00    4.00    --  106.28  77.00 -90.00   25
 14  ω     84.00 112.00   1.00    4.00    --  106.28-111.00  30.00   28
 15  ω     80.00 114.00   1.00    4.00    --  106.28  77.00 -90.00   34
 16  ω     31.00 107.00   1.00    4.00    --  106.28 -77.00 -60.00   76
 17  ω     94.00 150.00   1.00    4.00    --  106.28 111.00-180.00   56
 18  ω     54.00  87.00   1.00    4.00    --  106.28-111.00-150.00   33
 19  ω     73.00 147.00   1.00    4.00    --  106.28  77.00   0.00   74
 20  ω     77.00 157.00   1.00    4.00    --  106.28  61.00  90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1518798000
_diffrn_orient_matrix_UB_12      0.1260104000
_diffrn_orient_matrix_UB_13      0.0638581000
_diffrn_orient_matrix_UB_21      -0.0277466000
_diffrn_orient_matrix_UB_22      0.0847020000
_diffrn_orient_matrix_UB_23      -0.0752575000
_diffrn_orient_matrix_UB_31      -0.1034589000
_diffrn_orient_matrix_UB_32      0.0779865000
_diffrn_orient_matrix_UB_33      0.0543140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.145
_diffrn_reflns_theta_min         4.900
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_preparation       'Crystallization in Hexane.'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0327
_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)+(0.0446P)²+0.1915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3838
_reflns_number_total             4445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05781a2.cif
_cod_data_source_block           nb-77
_cod_depositor_comments          'Adding full bibliography for 7127391.cif.'
_cod_original_cell_volume        1148.84(13)
_cod_database_code               7127391
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C17 H40 N3 Si2 Cu1'
_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.
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00C,H00D)
2.b Idealised Me refined as rotating group:
 C00C(H00E,H00F,H00G), C00D(H00H,H00I,H00J), C00E(H00K,H00L,H00M), C00F(H00N,
 H00O,H00P), C00G(H00Q,H00R,H00S), C00H(H00T,H00U,H00V), C00I(H00W,H00X,H00Y),
 C00J(H00Z,H,HA), C00K(H00,HB,HC), C00L(H1,HD,HE), C00M(H2,HF,HG), C00N(H3,HH,
 HI)
;
_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 1.194
_oxdiff_exptl_absorpt_empirical_full_min 0.873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu01 Cu 0.34603(3) 0.62124(3) 0.28193(2) 0.02041(9) Uani 1 1 d . . . . .
Si02 Si 0.18582(6) 0.30527(5) 0.15561(4) 0.02110(12) Uani 1 1 d . . . . .
Si03 Si -0.00963(6) 0.48170(5) 0.25429(4) 0.02139(12) Uani 1 1 d . . . . .
N004 N 0.62735(18) 0.85211(17) 0.41876(12) 0.0222(3) Uani 1 1 d . . . . .
N005 N 0.59007(18) 0.85506(16) 0.26761(12) 0.0208(3) Uani 1 1 d . . . . .
N006 N 0.16656(18) 0.45625(16) 0.23498(12) 0.0209(3) Uani 1 1 d . . . . .
C007 C 0.5310(2) 0.78690(19) 0.32602(13) 0.0197(3) Uani 1 1 d . . . . .
C008 C 0.5098(2) 0.8240(2) 0.16152(14) 0.0228(4) Uani 1 1 d . . . . .
C009 C 0.7777(2) 0.9549(2) 0.42215(15) 0.0255(4) Uani 1 1 d . . . . .
H00A H 0.866482 0.909991 0.428601 0.031 Uiso 1 1 calc R U . . .
H00B H 0.806668 1.046132 0.475589 0.031 Uiso 1 1 calc R U . . .
C00A C 0.7320(2) 0.9818(2) 0.32350(15) 0.0273(4) Uani 1 1 d . . . . .
H00C H 0.704900 1.075164 0.329526 0.033 Uiso 1 1 calc R U . . .
H00D H 0.818504 0.981354 0.293400 0.033 Uiso 1 1 calc R U . . .
C00B C 0.6209(2) 0.7895(2) 0.50086(14) 0.0254(4) Uani 1 1 d . . . . .
C00C C 0.5096(3) 0.6682(2) 0.10684(15) 0.0283(4) Uani 1 1 d . . . . .
H00E H 0.618690 0.661952 0.116895 0.042 Uiso 1 1 calc R U . . .
H00F H 0.458650 0.647091 0.038251 0.042 Uiso 1 1 calc R U . . .
H00G H 0.451400 0.597604 0.130939 0.042 Uiso 1 1 calc R U . . .
C00D C 0.3382(2) 0.8403(3) 0.14648(16) 0.0306(4) Uani 1 1 d . . . . .
H00H H 0.274853 0.765571 0.165306 0.046 Uiso 1 1 calc R U . . .
H00I H 0.290417 0.828889 0.078827 0.046 Uiso 1 1 calc R U . . .
H00J H 0.341722 0.936555 0.185860 0.046 Uiso 1 1 calc R U . . .
C00E C 0.4499(3) 0.7578(2) 0.50941(15) 0.0291(4) Uani 1 1 d . . . . .
H00K H 0.415870 0.846917 0.517721 0.044 Uiso 1 1 calc R U . . .
H00L H 0.447823 0.723185 0.564827 0.044 Uiso 1 1 calc R U . . .
H00M H 0.378387 0.683324 0.451083 0.044 Uiso 1 1 calc R U . . .
C00F C 0.3976(2) 0.2884(2) 0.19233(18) 0.0319(4) Uani 1 1 d . . . . .
H00N H 0.472106 0.376959 0.194306 0.048 Uiso 1 1 calc R U . . .
H00O H 0.407585 0.204829 0.145590 0.048 Uiso 1 1 calc R U . . .
H00P H 0.421022 0.274846 0.255823 0.048 Uiso 1 1 calc R U . . .
C00G C 0.0469(2) 0.1252(2) 0.14925(16) 0.0297(4) Uani 1 1 d . . . . .
H00Q H 0.056745 0.119200 0.214194 0.045 Uiso 1 1 calc R U . . .
H00R H 0.075841 0.043719 0.112152 0.045 Uiso 1 1 calc R U . . .
H00S H -0.062423 0.121032 0.118159 0.045 Uiso 1 1 calc R U . . .
C00H C 0.6042(3) 0.9346(2) 0.12228(16) 0.0327(4) Uani 1 1 d . . . . .
H00T H 0.610005 1.033672 0.158271 0.049 Uiso 1 1 calc R U . . .
H00U H 0.550528 0.915823 0.054329 0.049 Uiso 1 1 calc R U . . .
H00V H 0.711320 0.923739 0.129657 0.049 Uiso 1 1 calc R U . . .
C00I C 0.1408(3) 0.3117(2) 0.02610(15) 0.0316(4) Uani 1 1 d . . . . .
H00W H 0.032717 0.318891 0.004484 0.047 Uiso 1 1 calc R U . . .
H00X H 0.151481 0.223095 -0.015439 0.047 Uiso 1 1 calc R U . . .
H00Y H 0.215358 0.396385 0.023157 0.047 Uiso 1 1 calc R U . . .
C00J C -0.1853(2) 0.4031(3) 0.13978(16) 0.0312(4) Uani 1 1 d . . . . .
H00Z H -0.160764 0.444651 0.090462 0.047 Uiso 1 1 calc R U . . .
H H -0.279273 0.426996 0.153662 0.047 Uiso 1 1 calc R U . . .
HA H -0.205591 0.297368 0.116774 0.047 Uiso 1 1 calc R U . . .
C00K C -0.0679(3) 0.3939(3) 0.34610(17) 0.0362(5) Uani 1 1 d . . . . .
H00 H -0.069931 0.291195 0.326647 0.054 Uiso 1 1 calc R U . . .
HB H -0.172938 0.402066 0.349244 0.054 Uiso 1 1 calc R U . . .
HC H 0.009323 0.443531 0.409248 0.054 Uiso 1 1 calc R U . . .
C00L C 0.6768(3) 0.6483(3) 0.48359(18) 0.0364(5) Uani 1 1 d . . . . .
H1 H 0.604611 0.575280 0.424830 0.055 Uiso 1 1 calc R U . . .
HD H 0.677216 0.610634 0.537988 0.055 Uiso 1 1 calc R U . . .
HE H 0.783777 0.670394 0.477128 0.055 Uiso 1 1 calc R U . . .
C00M C 0.0007(3) 0.6836(3) 0.3009(2) 0.0438(6) Uani 1 1 d . . . . .
H2 H 0.083813 0.728912 0.362270 0.066 Uiso 1 1 calc R U . . .
HF H -0.101156 0.692970 0.309931 0.066 Uiso 1 1 calc R U . . .
HG H 0.024646 0.732039 0.254430 0.066 Uiso 1 1 calc R U . . .
C00N C 0.7315(3) 0.9050(3) 0.59628(16) 0.0413(5) Uani 1 1 d . . . . .
H3 H 0.840300 0.926927 0.592878 0.062 Uiso 1 1 calc R U . . .
HH H 0.726683 0.866726 0.649982 0.062 Uiso 1 1 calc R U . . .
HI H 0.696753 0.993798 0.605847 0.062 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 1 0.0883
4 3 -2 0.0513
-4 -3 2 0.0819
-5 2 5 0.0839
-3 -4 1 0.0756
0 -4 -6 0.0679
-1 0 -8 0.0591
-3 5 4 0.0895
-2 -3 -3 0.0624
-3 -4 0 0.0706
4 -4 2 0.0928
-2 -1 -6 0.0572
3 -3 -7 0.0716
5 -3 -5 0.0738
6 -2 -2 0.0770
2 1 6 0.0505
-4 3 6 0.0827
-1 -1 9 0.0689
-6 3 3 0.0829
4 2 -8 0.0383
3 -6 1 0.1113
-5 2 -4 0.0712
-3 -3 8 0.0785
-5 3 5 0.0819
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
N006 Cu01 C007 178.09(7) . . ?
N006 Si02 C00F 110.44(9) . . ?
N006 Si02 C00G 113.55(8) . . ?
N006 Si02 C00I 113.18(9) . . ?
C00F Si02 C00G 106.84(9) . . ?
C00I Si02 C00F 107.14(10) . . ?
C00I Si02 C00G 105.24(10) . . ?
N006 Si03 C00J 112.92(9) . . ?
N006 Si03 C00K 112.69(9) . . ?
N006 Si03 C00M 112.20(9) . . ?
C00J Si03 C00K 106.49(10) . . ?
C00J Si03 C00M 105.40(12) . . ?
C00K Si03 C00M 106.61(12) . . ?
C007 N004 C009 111.17(15) . . ?
C007 N004 C00B 124.43(15) . . ?
C009 N004 C00B 120.14(15) . . ?
C007 N005 C008 124.95(15) . . ?
C007 N005 C00A 111.83(15) . . ?
C00A N005 C008 122.57(15) . . ?
Si02 N006 Cu01 115.21(8) . . ?
Si02 N006 Si03 125.68(9) . . ?
Si03 N006 Cu01 117.61(8) . . ?
N004 C007 Cu01 126.62(13) . . ?
N005 C007 Cu01 124.56(14) . . ?
N005 C007 N004 108.78(15) . . ?
N005 C008 C00C 108.70(15) . . ?
N005 C008 C00D 109.80(15) . . ?
N005 C008 C00H 109.76(15) . . ?
C00C C008 C00D 111.46(17) . . ?
C00C C008 C00H 108.49(16) . . ?
C00D C008 C00H 108.60(16) . . ?
N004 C009 H00A 111.4 . . ?
N004 C009 H00B 111.4 . . ?
N004 C009 C00A 101.91(15) . . ?
H00A C009 H00B 109.3 . . ?
C00A C009 H00A 111.4 . . ?
C00A C009 H00B 111.4 . . ?
N005 C00A C009 102.15(15) . . ?
N005 C00A H00C 111.3 . . ?
N005 C00A H00D 111.3 . . ?
C009 C00A H00C 111.3 . . ?
C009 C00A H00D 111.3 . . ?
H00C C00A H00D 109.2 . . ?
N004 C00B C00E 109.80(16) . . ?
N004 C00B C00L 109.64(16) . . ?
N004 C00B C00N 108.64(16) . . ?
C00E C00B C00L 110.90(17) . . ?
C00E C00B C00N 107.75(18) . . ?
C00L C00B C00N 110.06(19) . . ?
C008 C00C H00E 109.5 . . ?
C008 C00C H00F 109.5 . . ?
C008 C00C H00G 109.5 . . ?
H00E C00C H00F 109.5 . . ?
H00E C00C H00G 109.5 . . ?
H00F C00C H00G 109.5 . . ?
C008 C00D H00H 109.5 . . ?
C008 C00D H00I 109.5 . . ?
C008 C00D H00J 109.5 . . ?
H00H C00D H00I 109.5 . . ?
H00H C00D H00J 109.5 . . ?
H00I C00D H00J 109.5 . . ?
C00B C00E H00K 109.5 . . ?
C00B C00E H00L 109.5 . . ?
C00B C00E H00M 109.5 . . ?
H00K C00E H00L 109.5 . . ?
H00K C00E H00M 109.5 . . ?
H00L C00E H00M 109.5 . . ?
Si02 C00F H00N 109.5 . . ?
Si02 C00F H00O 109.5 . . ?
Si02 C00F H00P 109.5 . . ?
H00N C00F H00O 109.5 . . ?
H00N C00F H00P 109.5 . . ?
H00O C00F H00P 109.5 . . ?
Si02 C00G H00Q 109.5 . . ?
Si02 C00G H00R 109.5 . . ?
Si02 C00G H00S 109.5 . . ?
H00Q C00G H00R 109.5 . . ?
H00Q C00G H00S 109.5 . . ?
H00R C00G H00S 109.5 . . ?
C008 C00H H00T 109.5 . . ?
C008 C00H H00U 109.5 . . ?
C008 C00H H00V 109.5 . . ?
H00T C00H H00U 109.5 . . ?
H00T C00H H00V 109.5 . . ?
H00U C00H H00V 109.5 . . ?
Si02 C00I H00W 109.5 . . ?
Si02 C00I H00X 109.5 . . ?
Si02 C00I H00Y 109.5 . . ?
H00W C00I H00X 109.5 . . ?
H00W C00I H00Y 109.5 . . ?
H00X C00I H00Y 109.5 . . ?
Si03 C00J H00Z 109.5 . . ?
Si03 C00J H 109.5 . . ?
Si03 C00J HA 109.5 . . ?
H00Z C00J H 109.5 . . ?
H00Z C00J HA 109.5 . . ?
H C00J HA 109.5 . . ?
Si03 C00K H00 109.5 . . ?
Si03 C00K HB 109.5 . . ?
Si03 C00K HC 109.5 . . ?
H00 C00K HB 109.5 . . ?
H00 C00K HC 109.5 . . ?
HB C00K HC 109.5 . . ?
C00B C00L H1 109.5 . . ?
C00B C00L HD 109.5 . . ?
C00B C00L HE 109.5 . . ?
H1 C00L HD 109.5 . . ?
H1 C00L HE 109.5 . . ?
HD C00L HE 109.5 . . ?
Si03 C00M H2 109.5 . . ?
Si03 C00M HF 109.5 . . ?
Si03 C00M HG 109.5 . . ?
H2 C00M HF 109.5 . . ?
H2 C00M HG 109.5 . . ?
HF C00M HG 109.5 . . ?
C00B C00N H3 109.5 . . ?
C00B C00N HH 109.5 . . ?
C00B C00N HI 109.5 . . ?
H3 C00N HH 109.5 . . ?
H3 C00N HI 109.5 . . ?
HH C00N HI 109.5 . . ?
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
Cu01 N006 1.8653(15) . ?
Cu01 C007 1.9009(18) . ?
Si02 N006 1.6999(16) . ?
Si02 C00F 1.881(2) . ?
Si02 C00G 1.8870(19) . ?
Si02 C00I 1.881(2) . ?
Si03 N006 1.7040(15) . ?
Si03 C00J 1.881(2) . ?
Si03 C00K 1.881(2) . ?
Si03 C00M 1.882(2) . ?
N004 C007 1.349(2) . ?
N004 C009 1.475(2) . ?
N004 C00B 1.490(2) . ?
N005 C007 1.342(2) . ?
N005 C008 1.490(2) . ?
N005 C00A 1.472(2) . ?
C008 C00C 1.525(3) . ?
C008 C00D 1.531(3) . ?
C008 C00H 1.533(3) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00A 1.521(3) . ?
C00A H00C 0.9700 . ?
C00A H00D 0.9700 . ?
C00B C00E 1.524(3) . ?
C00B C00L 1.530(3) . ?
C00B C00N 1.530(3) . ?
C00C H00E 0.9600 . ?
C00C H00F 0.9600 . ?
C00C H00G 0.9600 . ?
C00D H00H 0.9600 . ?
C00D H00I 0.9600 . ?
C00D H00J 0.9600 . ?
C00E H00K 0.9600 . ?
C00E H00L 0.9600 . ?
C00E H00M 0.9600 . ?
C00F H00N 0.9600 . ?
C00F H00O 0.9600 . ?
C00F H00P 0.9600 . ?
C00G H00Q 0.9600 . ?
C00G H00R 0.9600 . ?
C00G H00S 0.9600 . ?
C00H H00T 0.9600 . ?
C00H H00U 0.9600 . ?
C00H H00V 0.9600 . ?
C00I H00W 0.9600 . ?
C00I H00X 0.9600 . ?
C00I H00Y 0.9600 . ?
C00J H00Z 0.9600 . ?
C00J H 0.9600 . ?
C00J HA 0.9600 . ?
C00K H00 0.9600 . ?
C00K HB 0.9600 . ?
C00K HC 0.9600 . ?
C00L H1 0.9600 . ?
C00L HD 0.9600 . ?
C00L HE 0.9600 . ?
C00M H2 0.9600 . ?
C00M HF 0.9600 . ?
C00M HG 0.9600 . ?
C00N H3 0.9600 . ?
C00N HH 0.9600 . ?
C00N HI 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N004 C009 C00A N005 -19.05(19) . . . . ?
C007 N004 C009 C00A 19.0(2) . . . . ?
C007 N004 C00B C00E -54.6(2) . . . . ?
C007 N004 C00B C00L 67.5(2) . . . . ?
C007 N004 C00B C00N -172.20(19) . . . . ?
C007 N005 C008 C00C -67.5(2) . . . . ?
C007 N005 C008 C00D 54.7(2) . . . . ?
C007 N005 C008 C00H 174.00(17) . . . . ?
C007 N005 C00A C009 14.9(2) . . . . ?
C008 N005 C007 Cu01 7.7(2) . . . . ?
C008 N005 C007 N004 -174.33(16) . . . . ?
C008 N005 C00A C009 -173.97(16) . . . . ?
C009 N004 C007 Cu01 167.40(13) . . . . ?
C009 N004 C007 N005 -10.5(2) . . . . ?
C009 N004 C00B C00E 150.66(17) . . . . ?
C009 N004 C00B C00L -87.3(2) . . . . ?
C009 N004 C00B C00N 33.1(2) . . . . ?
C00A N005 C007 Cu01 178.67(13) . . . . ?
C00A N005 C007 N004 -3.4(2) . . . . ?
C00A N005 C008 C00C 122.52(18) . . . . ?
C00A N005 C008 C00D -115.31(19) . . . . ?
C00A N005 C008 C00H 4.0(2) . . . . ?
C00B N004 C007 Cu01 10.7(3) . . . . ?
C00B N004 C007 N005 -167.17(16) . . . . ?
C00B N004 C009 C00A 176.85(16) . . . . ?
C00F Si02 N006 Cu01 36.83(12) . . . . ?
C00F Si02 N006 Si03 -157.57(11) . . . . ?
C00G Si02 N006 Cu01 156.81(10) . . . . ?
C00G Si02 N006 Si03 -37.59(15) . . . . ?
C00I Si02 N006 Cu01 -83.29(11) . . . . ?
C00I Si02 N006 Si03 82.32(13) . . . . ?
C00J Si03 N006 Cu01 129.47(10) . . . . ?
C00J Si03 N006 Si02 -35.82(15) . . . . ?
C00K Si03 N006 Cu01 -109.82(12) . . . . ?
C00K Si03 N006 Si02 84.89(14) . . . . ?
C00M Si03 N006 Cu01 10.53(15) . . . . ?
C00M Si03 N006 Si02 -154.77(13) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.7385 5.3597 0.9957 0.1712 0.4828 0.8589
4.0071 3.4618 -2.4703 0.8871 0.3679 -0.2788
-3.9786 -3.4936 2.4347 -0.8890 -0.3688 0.2714
-5.1894 1.9539 5.2549 -0.2064 -0.0860 0.9747
-2.9862 -4.0042 1.0030 -0.8941 -0.3318 0.0511
0.0166 -4.0075 -5.9962 -0.8854 0.1114 -0.6399
-0.9894 -0.0077 -8.0011 -0.6622 0.6289 -0.3328
-2.8154 4.7811 4.0392 0.4328 0.1791 0.8835
-1.9859 -3.0061 -2.9980 -0.8719 0.0261 -0.1918
-2.9851 -4.0051 0.0029 -0.9579 -0.2566 -0.0034
4.0010 -3.9972 2.0063 0.2321 -0.6006 -0.6167
-2.1129 -1.2811 -6.2376 -0.8806 0.4195 -0.2201
3.2445 -3.0635 -6.6529 -0.3181 0.1512 -0.9359
4.7896 -3.0128 -4.9508 0.0316 -0.0155 -0.9994
5.6519 -2.3598 -1.9851 0.4343 -0.2073 -0.8766
2.1227 1.2758 6.2304 0.8810 -0.4197 0.2183
-4.1517 3.0963 5.8554 0.1335 -0.0632 0.9890
-1.0059 -0.9939 9.0013 0.2968 -0.7337 0.5155
-5.5850 2.5185 2.5635 -0.3672 0.1754 0.9135
3.5752 1.8865 -8.3957 0.2446 0.6924 -0.6788
3.0314 -5.8945 0.8364 -0.2289 -0.6463 -0.7279
-4.9922 1.9934 -4.0048 -0.7628 0.6088 0.4544
-2.6899 -3.3032 8.3164 -0.2937 -0.8310 0.4724
-4.6825 2.9867 5.2029 -0.0026 -0.0087 1.0000
