#------------------------------------------------------------------------------
#$Date: 2019-11-19 04:58:33 +0200 (Tue, 19 Nov 2019) $
#$Revision: 231022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701970.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_7701970
loop_
_publ_author_name
'Wang, Xue-Zhi'
'Sun, Meng-Ying'
'Zheng, Ji'
'Luo, Dong'
'Li, Qi'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Coordination-Driven Self-Assembly of M10L8 Metal-Organic Bi-capped Square
 Antiprisms with Adaptable Cavity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04368C
_journal_year                    2019
_chemical_formula_moiety         'C88 H96 Cu10 F6 N48 Si'
_chemical_formula_sum            'C88 H96 Cu10 F6 N48 Si'
_chemical_formula_weight         2603.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc20nccf
_audit_creation_date             2019-10-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.0710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2435(2)
_cell_length_b                   26.0724(2)
_cell_length_c                   26.5968(2)
_cell_measurement_reflns_used    24067
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6880
_cell_measurement_theta_min      3.6360
_cell_volume                     14393.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  85.00   0.50    5.00    --    0.00  38.00 120.00   86
  2  ω     34.00  71.00   0.50    5.00    --    0.00  19.00-120.00   74
  3  ω    -17.00  26.00   0.50    5.00    --    0.00  19.00-120.00   86
  4  ω     -5.00  29.00   0.50    5.00    --    0.00  38.00 120.00   68
  5  ω     88.00 116.00   0.50   40.00    --   89.30 -77.00  90.00   56
  6  ω      2.00  28.00   0.50   40.00    --   89.30 -61.00 120.00   52
  7  ω      0.00  37.00   0.50   40.00    --   89.30 -82.00  60.00   74
  8  ω      0.00  96.00   0.50   40.00    --   89.30 -30.00 120.00  192
  9  ω     70.00 110.00   0.50   40.00    --   89.30 -61.00 120.00   80
 10  ω     46.00 110.00   0.50   40.00    --   89.30 -82.00  60.00  128
 11  ω    114.00 175.00   0.50   40.00    --   89.30  61.00-120.00  122
 12  ω      1.00  40.00   0.50   40.00    --   89.30 -77.00  90.00   78
 13  ω     15.00  41.00   0.50   40.00    --   89.30 -61.00  60.00   52
 14  ω     61.00 107.00   0.50   40.00    --   89.30 -61.00  60.00   92
 15  ω      5.00 102.00   0.50   40.00    --   89.30 -30.00-150.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0361456000
_diffrn_orient_matrix_UB_12      0.0427560000
_diffrn_orient_matrix_UB_13      0.0174427000
_diffrn_orient_matrix_UB_21      -0.0204186000
_diffrn_orient_matrix_UB_22      -0.0389031000
_diffrn_orient_matrix_UB_23      0.0344502000
_diffrn_orient_matrix_UB_31      0.0615322000
_diffrn_orient_matrix_UB_32      0.0122134000
_diffrn_orient_matrix_UB_33      0.0486044000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39436
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.001
_diffrn_reflns_theta_min         3.562
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         13495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0348
_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)+(0.0528P)²+17.9160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12106
_reflns_number_total             13495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04368c2.cif
_cod_data_source_block           cage2
_cod_database_code               7701970
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CNHCuSiFO
_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 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: F01N(0.5) F01T(0.5) F01Y(0.5) F022(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C01B(H01B,H01C), C01H(H01D,H01F), C01O(H01H,H01L), C023(H02A,H02B), C025(H02C,
 H02D), C026(H02E,H02F), C027(H02G,H02H), C029(H02I,H02J), C02B(H02K,H02L),
 C02E(H02N,H02O), C02G(H02P,H02Q), C02I(H02R,H02S)
3.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00Z(H00Z), C011(H011), C012(H012), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01E(H01E), C01G(H01G),
 C01I(H01I), C01J(H01J), C01K(H01K), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01U(H01U), C01W(H01W), C01X(H01X), C020(H020), C021(H021), C02C(H02M)
;
_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 2.701
_oxdiff_exptl_absorpt_empirical_full_min 0.705
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.500000 0.52637(2) 0.750000 0.02153(9) Uani 1 2 d S T P . .
Cu02 Cu 0.42936(2) 0.45183(2) 0.94144(2) 0.02684(8) Uani 1 1 d . . . . .
Cu03 Cu 0.500000 0.22627(2) 0.750000 0.03495(11) Uani 1 2 d S T P . .
Cu04 Cu 0.34601(2) 0.29300(2) 0.51760(2) 0.03571(9) Uani 1 1 d . . . . .
Cu05 Cu 0.22345(2) 0.46415(2) 0.61693(2) 0.03671(9) Uani 1 1 d . . . . .
Cu06 Cu 0.25505(2) 0.28671(2) 0.78535(2) 0.04195(10) Uani 1 1 d . . . . .
Si07 Si 0.500000 0.37442(3) 0.750000 0.02810(16) Uani 1 2 d S T P . .
F008 F 0.500000 0.43901(6) 0.750000 0.0294(3) Uani 1 2 d S T P A .
F009 F 0.500000 0.30957(6) 0.750000 0.0363(4) Uani 1 2 d S T P A .
N00A N 0.47372(8) 0.52350(6) 0.81565(6) 0.0247(3) Uani 1 1 d . . . . .
N00B N 0.40769(8) 0.52599(6) 0.70354(6) 0.0255(3) Uani 1 1 d . . . . .
N00C N 0.45109(8) 0.48741(6) 0.88313(6) 0.0264(3) Uani 1 1 d . . . . .
N00D N 0.49663(8) 0.39672(6) 0.96341(7) 0.0289(4) Uani 1 1 d . . . . .
N00E N 0.57243(9) 0.33542(7) 0.98544(7) 0.0340(4) Uani 1 1 d . . . . .
N00F N 0.42437(9) 0.43480(7) 1.01466(7) 0.0324(4) Uani 1 1 d . . . . .
N00G N 0.38009(9) 0.51762(7) 0.93859(7) 0.0333(4) Uani 1 1 d . . . . .
N00H N 0.29912(9) 0.35095(7) 0.53793(7) 0.0348(4) Uani 1 1 d . . . . .
N00I N 0.22048(9) 0.40722(8) 0.66745(8) 0.0372(4) Uani 1 1 d . . . . .
N00K N 0.30921(8) 0.49522(7) 0.65852(7) 0.0313(4) Uani 1 1 d . . . . .
N00L N 0.24926(9) 0.41545(7) 0.56340(7) 0.0361(4) Uani 1 1 d . . . . .
N00M N 0.29995(10) 0.34007(7) 0.83928(8) 0.0379(4) Uani 1 1 d . . . . .
N00N N 0.35120(9) 0.40286(7) 0.89595(7) 0.0370(4) Uani 1 1 d . . . . .
N00O N 0.39031(9) 0.25829(7) 0.58930(7) 0.0358(4) Uani 1 1 d . . . . .
N00P N 0.45111(10) 0.22663(7) 0.66974(7) 0.0374(4) Uani 1 1 d . . . . .
N00Q N 0.41696(10) 0.22302(7) 0.76068(7) 0.0384(4) Uani 1 1 d . . . . .
N00R N 0.33064(10) 0.25497(7) 0.77412(8) 0.0394(4) Uani 1 1 d . . . . .
N00S N 0.20951(9) 0.53380(8) 0.58078(8) 0.0441(5) Uani 1 1 d . . . . .
N00T N 0.22015(10) 0.34024(8) 0.72039(8) 0.0408(4) Uani 1 1 d . . . . .
C00U C 0.53868(10) 0.37003(8) 0.94857(8) 0.0304(4) Uani 1 1 d . . . . .
H00U H 0.544130 0.374886 0.915833 0.037 Uiso 1 1 calc R . . . .
N00V N 0.36362(11) 0.22371(8) 0.49006(8) 0.0449(5) Uani 1 1 d . . . . .
N00W N 0.28121(11) 0.31022(9) 0.44332(8) 0.0464(5) Uani 1 1 d . . . . .
N00X N 0.12547(9) 0.45497(9) 0.59121(9) 0.0482(5) Uani 1 1 d . . . . .
C00Y C 0.42167(10) 0.53517(8) 0.87194(8) 0.0294(4) Uani 1 1 d . . . . .
C00Z C 0.48114(9) 0.48255(7) 0.84841(7) 0.0253(4) Uani 1 1 d . . . . .
H00Z H 0.505011 0.453725 0.846793 0.030 Uiso 1 1 calc R . . . .
C010 C 0.50308(11) 0.37703(8) 1.01363(8) 0.0333(5) Uani 1 1 d . . . . .
C011 C 0.38414(11) 0.54956(8) 0.90350(9) 0.0362(5) Uani 1 1 d . . . . .
H011 H 0.363364 0.581128 0.898633 0.043 Uiso 1 1 calc R . . . .
C012 C 0.37269(9) 0.56435(8) 0.67155(8) 0.0282(4) Uani 1 1 d . . . . .
H012 H 0.387154 0.597401 0.669152 0.034 Uiso 1 1 calc R . . . .
N013 N 0.21323(12) 0.21940(9) 0.75201(11) 0.0571(6) Uani 1 1 d . . . . .
C014 C 0.31215(10) 0.54551(8) 0.64342(8) 0.0299(4) Uani 1 1 d . . . . .
C015 C 0.35084(11) 0.37124(8) 0.85599(9) 0.0330(4) Uani 1 1 d . . . . .
H015 H 0.383045 0.371089 0.841362 0.040 Uiso 1 1 calc R . . . .
C016 C 0.43585(10) 0.55666(8) 0.83045(8) 0.0289(4) Uani 1 1 d . . . . .
H016 H 0.421894 0.588557 0.815013 0.035 Uiso 1 1 calc R . . . .
C017 C 0.29697(11) 0.38066(8) 0.57832(9) 0.0345(5) Uani 1 1 d . . . . .
H017 H 0.325904 0.377490 0.613539 0.041 Uiso 1 1 calc R . . . .
C018 C 0.25652(10) 0.56527(9) 0.60133(9) 0.0380(5) Uani 1 1 d . . . . .
H018 H 0.254528 0.599021 0.589505 0.046 Uiso 1 1 calc R . . . .
C019 C 0.46293(11) 0.39905(9) 1.03947(9) 0.0367(5) Uani 1 1 d . . . . .
H019 H 0.464792 0.387766 1.073163 0.044 Uiso 1 1 calc R . . . .
C01A C 0.36748(9) 0.48515(8) 0.69441(8) 0.0289(4) Uani 1 1 d . . . . .
H01A H 0.379308 0.453572 0.711363 0.035 Uiso 1 1 calc R . . . .
C01B C 0.38118(12) 0.45740(9) 1.03916(9) 0.0378(5) Uani 1 1 d . . . . .
H01B H 0.397954 0.450602 1.077582 0.045 Uiso 1 1 calc R . . . .
H01C H 0.339139 0.441358 1.023977 0.045 Uiso 1 1 calc R . . . .
C01C C 0.41115(13) 0.20982(8) 0.58236(9) 0.0392(5) Uani 1 1 d . . . . .
C01D C 0.24865(11) 0.36894(9) 0.49348(9) 0.0381(5) Uani 1 1 d . . . . .
C01E C 0.54966(12) 0.33968(9) 1.02646(9) 0.0380(5) Uani 1 1 d . . . . .
H01E H 0.563433 0.320426 1.058001 0.046 Uiso 1 1 calc R . . . .
N01F N 0.18739(12) 0.29536(10) 0.81946(11) 0.0603(7) Uani 1 1 d . . . . .
C01G C 0.21854(11) 0.40785(10) 0.50943(9) 0.0403(5) Uani 1 1 d . . . . .
H01G H 0.183018 0.426139 0.487219 0.048 Uiso 1 1 calc R . . . .
C01H C 0.37411(12) 0.51471(9) 1.02991(9) 0.0388(5) Uani 1 1 d . . . . .
H01D H 0.416573 0.530212 1.043635 0.047 Uiso 1 1 calc R . . . .
H01F H 0.349608 0.528468 1.050525 0.047 Uiso 1 1 calc R . . . .
C01I C 0.39098(12) 0.26290(8) 0.77831(9) 0.0367(5) Uani 1 1 d . . . . .
H01I H 0.413366 0.292959 0.792050 0.044 Uiso 1 1 calc R . . . .
C01J C 0.41527(11) 0.26635(8) 0.64192(8) 0.0353(5) Uani 1 1 d . . . . .
H01J H 0.408810 0.296370 0.658181 0.042 Uiso 1 1 calc R . . . .
C01K C 0.25551(11) 0.37445(9) 0.70437(9) 0.0371(5) Uani 1 1 d . . . . .
H01K H 0.300311 0.374851 0.718076 0.045 Uiso 1 1 calc R . . . .
C01L C 0.15717(11) 0.39349(10) 0.65871(10) 0.0427(5) Uani 1 1 d . . . . .
F01N F 0.48330(16) 0.37050(9) 0.80663(11) 0.0410(6) Uani 0.5 1 d . . . A 1
C01O C 0.34128(12) 0.53020(10) 0.97146(10) 0.0431(6) Uani 1 1 d . . . . .
H01H H 0.300044 0.512860 0.956708 0.052 Uiso 1 1 calc R . . . .
H01L H 0.333151 0.566836 0.969575 0.052 Uiso 1 1 calc R . . . .
C01P C 0.15811(12) 0.35290(10) 0.69137(11) 0.0468(6) Uani 1 1 d . . . . .
H01P H 0.121946 0.336491 0.693427 0.056 Uiso 1 1 calc R . . . .
C01Q C 0.44824(13) 0.19088(9) 0.63189(10) 0.0431(6) Uani 1 1 d . . . . .
H01Q H 0.468093 0.158911 0.638448 0.052 Uiso 1 1 calc R . . . .
C01R C 0.36880(13) 0.18712(9) 0.74363(10) 0.0424(5) Uani 1 1 d . . . . .
H01R H 0.371723 0.155208 0.729052 0.051 Uiso 1 1 calc R . . . .
C01S C 0.31595(13) 0.20616(9) 0.75170(10) 0.0417(5) Uani 1 1 d . . . . .
F01T F 0.42055(12) 0.37081(9) 0.71270(12) 0.0416(6) Uani 0.5 1 d . . . A 1
C01U C 0.24133(13) 0.34511(11) 0.44300(9) 0.0453(6) Uani 1 1 d . . . . .
H01U H 0.208610 0.354867 0.411269 0.054 Uiso 1 1 calc R . . . .
C01V C 0.26483(14) 0.35260(12) 0.87070(11) 0.0542(7) Uani 1 1 d . . . . .
C01W C 0.39377(14) 0.19271(9) 0.52754(10) 0.0459(6) Uani 1 1 d . . . . .
H01W H 0.404299 0.159893 0.519739 0.055 Uiso 1 1 calc R . . . .
C01X C 0.25186(14) 0.18904(10) 0.74138(11) 0.0530(7) Uani 1 1 d . . . . .
H01X H 0.238578 0.156571 0.727271 0.064 Uiso 1 1 calc R . . . .
F01Y F 0.45446(17) 0.37802(10) 0.68447(11) 0.0508(8) Uani 0.5 1 d . . . A 2
C020 C 0.10828(12) 0.42110(11) 0.61785(12) 0.0498(6) Uani 1 1 d . . . . .
H020 H 0.064909 0.414546 0.610815 0.060 Uiso 1 1 calc R . . . .
C021 C 0.29726(15) 0.39059(12) 0.90569(12) 0.0585(8) Uani 1 1 d . . . . .
H021 H 0.284257 0.405499 0.931878 0.070 Uiso 1 1 calc R . . . .
F022 F 0.43339(16) 0.37769(10) 0.76568(15) 0.0523(8) Uani 0.5 1 d . . . A 2
C023 C 0.28032(16) 0.22888(12) 0.39780(11) 0.0622(8) Uani 1 1 d . . . . .
H02A H 0.268825 0.214028 0.362129 0.075 Uiso 1 1 calc R . . . .
H02B H 0.248233 0.217919 0.412396 0.075 Uiso 1 1 calc R . . . .
C025 C 0.27729(16) 0.28581(12) 0.39245(10) 0.0576(8) Uani 1 1 d . . . . .
H02C H 0.312605 0.297741 0.382239 0.069 Uiso 1 1 calc R . . . .
H02D H 0.237253 0.295578 0.364221 0.069 Uiso 1 1 calc R . . . .
C026 C 0.15153(12) 0.55176(12) 0.53684(13) 0.0591(8) Uani 1 1 d . . . . .
H02E H 0.148545 0.534993 0.503473 0.071 Uiso 1 1 calc R . . . .
H02F H 0.154517 0.588443 0.532114 0.071 Uiso 1 1 calc R . . . .
C027 C 0.34540(17) 0.20747(11) 0.43324(11) 0.0576(8) Uani 1 1 d . . . . .
H02G H 0.343924 0.170311 0.431448 0.069 Uiso 1 1 calc R . . . .
H02H H 0.378058 0.218973 0.419540 0.069 Uiso 1 1 calc R . . . .
C029 C 0.07669(12) 0.48346(12) 0.54801(13) 0.0584(7) Uani 1 1 d . . . . .
H02I H 0.035014 0.478880 0.551353 0.070 Uiso 1 1 calc R . . . .
H02J H 0.074072 0.469536 0.513464 0.070 Uiso 1 1 calc R . . . .
C02B C 0.09175(12) 0.53997(12) 0.54953(14) 0.0627(8) Uani 1 1 d . . . . .
H02K H 0.097580 0.553198 0.585065 0.075 Uiso 1 1 calc R . . . .
H02L H 0.055270 0.557649 0.523751 0.075 Uiso 1 1 calc R . . . .
C02C C 0.20470(17) 0.32700(14) 0.85881(14) 0.0739(11) Uani 1 1 d . . . . .
H02M H 0.178899 0.333100 0.879011 0.089 Uiso 1 1 calc R . . . .
C02E C 0.12462(18) 0.26912(15) 0.80386(17) 0.0837(13) Uani 1 1 d . . . . .
H02N H 0.094394 0.285349 0.771957 0.100 Uiso 1 1 calc R . . . .
H02O H 0.107787 0.272406 0.832665 0.100 Uiso 1 1 calc R . . . .
C02G C 0.14698(18) 0.20413(15) 0.74247(19) 0.0854(13) Uani 1 1 d . . . . .
H02P H 0.141381 0.168153 0.732572 0.102 Uiso 1 1 calc R . . . .
H02Q H 0.117837 0.223916 0.712811 0.102 Uiso 1 1 calc R . . . .
C02I C 0.1308(2) 0.21279(16) 0.7925(2) 0.0989(15) Uani 1 1 d . . . . .
H02R H 0.164255 0.197545 0.823169 0.119 Uiso 1 1 calc R . . . .
H02S H 0.090609 0.195563 0.788118 0.119 Uiso 1 1 calc R . . . .
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'
F F 0.0727 0.0534 '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_
_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
N00A Cu01 F008 87.89(5) . .
N00A Cu01 F008 87.89(5) 2_656 .
N00A Cu01 N00A 175.78(9) . 2_656
N00B Cu01 F008 89.72(5) . .
N00B Cu01 F008 89.72(5) 2_656 .
N00B Cu01 N00A 91.01(6) 2_656 .
N00B Cu01 N00A 88.97(6) 2_656 2_656
N00B Cu01 N00A 88.97(6) . .
N00B Cu01 N00A 91.01(6) . 2_656
N00B Cu01 N00B 179.44(10) . 2_656
N00C Cu02 N00F 161.52(7) . .
N00C Cu02 N00G 81.78(7) . .
N00C Cu02 N00N 102.15(7) . .
N00D Cu02 N00C 101.22(7) . .
N00D Cu02 N00F 81.76(7) . .
N00D Cu02 N00G 163.11(7) . .
N00D Cu02 N00N 96.11(7) . .
N00F Cu02 N00N 95.60(7) . .
N00G Cu02 N00F 90.32(7) . .
N00G Cu02 N00N 99.51(8) . .
N00P Cu03 F009 89.73(5) 2_656 .
N00P Cu03 F009 89.73(5) . .
N00P Cu03 N00P 179.46(11) . 2_656
N00Q Cu03 F009 92.46(5) . .
N00Q Cu03 F009 92.46(5) 2_656 .
N00Q Cu03 N00P 88.63(8) 2_656 2_656
N00Q Cu03 N00P 91.40(8) . 2_656
N00Q Cu03 N00P 88.63(8) . .
N00Q Cu03 N00P 91.40(8) 2_656 .
N00Q Cu03 N00Q 175.07(11) 2_656 .
N00H Cu04 N00E 98.59(7) . 2_656
N00H Cu04 N00O 101.91(7) . .
N00H Cu04 N00V 160.79(8) . .
N00H Cu04 N00W 80.83(8) . .
N00O Cu04 N00E 97.71(7) . 2_656
N00O Cu04 N00V 81.41(8) . .
N00O Cu04 N00W 162.09(8) . .
N00V Cu04 N00E 99.70(8) . 2_656
N00W Cu04 N00E 99.37(8) . 2_656
N00W Cu04 N00V 90.42(9) . .
N00I Cu05 N00L 95.02(8) . .
N00I Cu05 N00S 159.85(9) . .
N00I Cu05 N00X 81.43(9) . .
N00K Cu05 N00I 100.51(7) . .
N00K Cu05 N00L 100.25(7) . .
N00K Cu05 N00S 81.51(7) . .
N00K Cu05 N00X 156.91(8) . .
N00S Cu05 N00L 104.39(8) . .
N00S Cu05 N00X 89.05(9) . .
N00X Cu05 N00L 102.50(8) . .
N00M Cu06 N00R 99.60(8) . .
N00M Cu06 N00T 93.92(8) . .
N00M Cu06 N013 161.73(10) . .
N00M Cu06 N01F 82.00(8) . .
N00R Cu06 N00T 103.35(8) . .
N00R Cu06 N013 81.64(9) . .
N00R Cu06 N01F 156.24(10) . .
N013 Cu06 N00T 103.57(10) . .
N01F Cu06 N00T 100.17(10) . .
N01F Cu06 N013 89.67(9) . .
F008 Si07 F009 180.0 . .
F008 Si07 F01T 93.20(9) . 2_656
F008 Si07 F01T 93.20(9) . .
F01N Si07 F008 93.49(8) . .
F01N Si07 F008 93.49(8) 2_656 .
F01N Si07 F009 86.51(8) . .
F01N Si07 F009 86.51(8) 2_656 .
F01N Si07 F01N 173.02(17) 2_656 .
F01N Si07 F01T 89.54(16) 2_656 .
F01N Si07 F01T 89.55(16) . 2_656
F01N Si07 F01T 90.07(16) . .
F01N Si07 F01T 90.07(16) 2_656 2_656
F01T Si07 F009 86.80(9) 2_656 .
F01T Si07 F009 86.80(9) . .
F01T Si07 F01T 173.60(17) . 2_656
F01Y Si07 F008 86.79(9) 2_656 .
F01Y Si07 F008 86.79(9) . .
F01Y Si07 F009 93.21(9) 2_656 .
F01Y Si07 F009 93.21(9) . .
F01Y Si07 F01Y 173.57(18) 2_656 .
F01Y Si07 F022 89.78(19) . 2_656
F01Y Si07 F022 89.89(19) . .
F01Y Si07 F022 89.89(19) 2_656 2_656
F01Y Si07 F022 89.78(19) 2_656 .
F022 Si07 F008 87.10(9) 2_656 .
F022 Si07 F008 87.09(9) . .
F022 Si07 F009 92.90(9) 2_656 .
F022 Si07 F009 92.91(9) . .
F022 Si07 F022 174.19(19) . 2_656
Si07 F008 Cu01 180.0 . .
Si07 F009 Cu03 180.0 . .
C00Z N00A Cu01 125.26(13) . .
C00Z N00A C016 105.11(16) . .
C016 N00A Cu01 128.65(13) . .
C012 N00B Cu01 128.18(14) . .
C01A N00B Cu01 125.82(13) . .
C01A N00B C012 105.84(16) . .
C00Y N00C Cu02 110.73(13) . .
C00Z N00C Cu02 144.52(14) . .
C00Z N00C C00Y 104.66(16) . .
C00U N00D Cu02 144.78(14) . .
C00U N00D C010 104.51(17) . .
C010 N00D Cu02 110.70(13) . .
C00U N00E Cu04 125.09(14) . 2_656
C00U N00E C01E 104.96(17) . .
C01E N00E Cu04 129.30(14) . 2_656
C019 N00F Cu02 113.27(14) . .
C019 N00F C01B 119.32(18) . .
C01B N00F Cu02 127.37(15) . .
C011 N00G Cu02 113.61(14) . .
C011 N00G C01O 119.98(19) . .
C01O N00G Cu02 126.40(15) . .
C017 N00H Cu04 145.02(16) . .
C017 N00H C01D 103.7(2) . .
C01D N00H Cu04 111.28(15) . .
C01K N00I Cu05 144.79(16) . .
C01K N00I C01L 104.4(2) . .
C01L N00I Cu05 110.60(17) . .
C014 N00K Cu05 111.06(13) . .
C01A N00K Cu05 143.72(15) . .
C01A N00K C014 105.10(17) . .
C017 N00L Cu05 125.31(15) . .
C017 N00L C01G 104.9(2) . .
C01G N00L Cu05 129.42(16) . .
C015 N00M Cu06 144.32(16) . .
C015 N00M C01V 104.65(19) . .
C01V N00M Cu06 110.92(16) . .
C015 N00N Cu02 125.78(15) . .
C015 N00N C021 104.64(19) . .
C021 N00N Cu02 128.83(16) . .
C01C N00O Cu04 110.93(14) . .
C01J N00O Cu04 143.55(16) . .
C01J N00O C01C 104.66(19) . .
C01J N00P Cu03 124.72(14) . .
C01J N00P C01Q 105.00(19) . .
C01Q N00P Cu03 130.22(17) . .
C01I N00Q Cu03 123.84(15) . .
C01I N00Q C01R 105.0(2) . .
C01R N00Q Cu03 130.06(16) . .
C01I N00R Cu06 143.98(16) . .
C01I N00R C01S 104.7(2) . .
C01S N00R Cu06 111.29(16) . .
C018 N00S Cu05 114.07(16) . .
C018 N00S C026 118.8(2) . .
C026 N00S Cu05 127.09(17) . .
C01K N00T Cu06 126.90(16) . .
C01K N00T C01P 104.3(2) . .
C01P N00T Cu06 128.15(17) . .
N00D C00U N00E 113.65(18) . .
N00D C00U H00U 123.2 . .
N00E C00U H00U 123.2 . .
C01W N00V Cu04 113.38(15) . .
C01W N00V C027 119.5(2) . .
C027 N00V Cu04 127.09(19) . .
C01U N00W Cu04 114.51(16) . .
C01U N00W C025 119.6(2) . .
C025 N00W Cu04 125.8(2) . .
C020 N00X Cu05 113.02(18) . .
C020 N00X C029 120.1(2) . .
C029 N00X Cu05 126.89(19) . .
N00C C00Y C011 116.04(18) . .
C016 C00Y N00C 108.18(17) . .
C016 C00Y C011 135.75(19) . .
N00A C00Z H00Z 123.3 . .
N00C C00Z N00A 113.47(17) . .
N00C C00Z H00Z 123.3 . .
N00D C010 C019 116.58(19) . .
C01E C010 N00D 108.00(18) . .
C01E C010 C019 135.4(2) . .
N00G C011 C00Y 117.83(19) . .
N00G C011 H011 121.1 . .
C00Y C011 H011 121.1 . .
N00B C012 H012 126.1 . .
N00B C012 C014 107.81(18) . .
C014 C012 H012 126.1 . .
C01X N013 Cu06 113.20(18) . .
C01X N013 C02G 120.8(2) . .
C02G N013 Cu06 125.9(2) . .
N00K C014 C018 116.82(19) . .
C012 C014 N00K 108.71(17) . .
C012 C014 C018 134.3(2) . .
N00M C015 N00N 113.63(19) . .
N00M C015 H015 123.2 . .
N00N C015 H015 123.2 . .
N00A C016 C00Y 108.57(17) . .
N00A C016 H016 125.7 . .
C00Y C016 H016 125.7 . .
N00H C017 N00L 113.9(2) . .
N00H C017 H017 123.0 . .
N00L C017 H017 123.0 . .
N00S C018 C014 116.4(2) . .
N00S C018 H018 121.8 . .
C014 C018 H018 121.8 . .
N00F C019 C010 117.68(19) . .
N00F C019 H019 121.2 . .
C010 C019 H019 121.2 . .
N00B C01A H01A 123.7 . .
N00K C01A N00B 112.54(18) . .
N00K C01A H01A 123.7 . .
N00F C01B H01B 109.3 . .
N00F C01B H01C 109.3 . .
N00F C01B C01H 111.81(18) . .
H01B C01B H01C 107.9 . .
C01H C01B H01B 109.3 . .
C01H C01B H01C 109.3 . .
N00O C01C C01W 116.0(2) . .
C01Q C01C N00O 108.43(19) . .
C01Q C01C C01W 135.4(2) . .
N00H C01D C01U 115.8(2) . .
C01G C01D N00H 108.9(2) . .
C01G C01D C01U 135.2(2) . .
N00E C01E C010 108.88(19) . .
N00E C01E H01E 125.6 . .
C010 C01E H01E 125.6 . .
C02C N01F Cu06 112.59(18) . .
C02C N01F C02E 120.4(2) . .
C02E N01F Cu06 127.02(19) . .
N00L C01G C01D 108.6(2) . .
N00L C01G H01G 125.7 . .
C01D C01G H01G 125.7 . .
C01B C01H H01D 108.7 . .
C01B C01H H01F 108.7 . .
C01B C01H C01O 114.4(2) . .
H01D C01H H01F 107.6 . .
C01O C01H H01D 108.7 . .
C01O C01H H01F 108.7 . .
N00Q C01I H01I 123.3 . .
N00R C01I N00Q 113.44(19) . .
N00R C01I H01I 123.3 . .
N00O C01J N00P 113.41(19) . .
N00O C01J H01J 123.3 . .
N00P C01J H01J 123.3 . .
N00I C01K N00T 113.9(2) . .
N00I C01K H01K 123.1 . .
N00T C01K H01K 123.1 . .
N00I C01L C020 116.6(2) . .
C01P C01L N00I 108.1(2) . .
C01P C01L C020 135.2(2) . .
N00G C01O C01H 112.41(19) . .
N00G C01O H01H 109.1 . .
N00G C01O H01L 109.1 . .
C01H C01O H01H 109.1 . .
C01H C01O H01L 109.1 . .
H01H C01O H01L 107.9 . .
N00T C01P C01L 109.3(2) . .
N00T C01P H01P 125.4 . .
C01L C01P H01P 125.4 . .
N00P C01Q C01C 108.5(2) . .
N00P C01Q H01Q 125.7 . .
C01C C01Q H01Q 125.7 . .
N00Q C01R H01R 125.8 . .
C01S C01R N00Q 108.4(2) . .
C01S C01R H01R 125.8 . .
N00R C01S C01X 115.7(2) . .
C01R C01S N00R 108.5(2) . .
C01R C01S C01X 135.8(2) . .
N00W C01U C01D 117.4(2) . .
N00W C01U H01U 121.3 . .
C01D C01U H01U 121.3 . .
N00M C01V C02C 116.6(2) . .
C021 C01V N00M 108.0(2) . .
C021 C01V C02C 135.3(3) . .
N00V C01W C01C 118.1(2) . .
N00V C01W H01W 120.9 . .
C01C C01W H01W 120.9 . .
N013 C01X C01S 118.1(2) . .
N013 C01X H01X 120.9 . .
C01S C01X H01X 120.9 . .
N00X C020 C01L 118.3(2) . .
N00X C020 H020 120.8 . .
C01L C020 H020 120.8 . .
N00N C021 C01V 109.1(2) . .
N00N C021 H021 125.5 . .
C01V C021 H021 125.5 . .
H02A C023 H02B 107.5 . .
C025 C023 H02A 108.5 . .
C025 C023 H02B 108.5 . .
C025 C023 C027 115.1(2) . .
C027 C023 H02A 108.5 . .
C027 C023 H02B 108.5 . .
N00W C025 C023 111.0(2) . .
N00W C025 H02C 109.4 . .
N00W C025 H02D 109.4 . .
C023 C025 H02C 109.4 . .
C023 C025 H02D 109.4 . .
H02C C025 H02D 108.0 . .
N00S C026 H02E 109.6 . .
N00S C026 H02F 109.6 . .
N00S C026 C02B 110.3(3) . .
H02E C026 H02F 108.1 . .
C02B C026 H02E 109.6 . .
C02B C026 H02F 109.6 . .
N00V C027 C023 112.2(2) . .
N00V C027 H02G 109.2 . .
N00V C027 H02H 109.2 . .
C023 C027 H02G 109.2 . .
C023 C027 H02H 109.2 . .
H02G C027 H02H 107.9 . .
N00X C029 H02I 109.1 . .
N00X C029 H02J 109.1 . .
N00X C029 C02B 112.3(2) . .
H02I C029 H02J 107.9 . .
C02B C029 H02I 109.1 . .
C02B C029 H02J 109.1 . .
C026 C02B H02K 108.9 . .
C026 C02B H02L 108.9 . .
C029 C02B C026 113.3(3) . .
C029 C02B H02K 108.9 . .
C029 C02B H02L 108.9 . .
H02K C02B H02L 107.7 . .
N01F C02C C01V 117.8(3) . .
N01F C02C H02M 121.1 . .
C01V C02C H02M 121.1 . .
N01F C02E H02N 109.4 . .
N01F C02E H02O 109.4 . .
N01F C02E C02I 111.1(3) . .
H02N C02E H02O 108.0 . .
C02I C02E H02N 109.4 . .
C02I C02E H02O 109.4 . .
N013 C02G H02P 109.5 . .
N013 C02G H02Q 109.5 . .
N013 C02G C02I 110.5(3) . .
H02P C02G H02Q 108.1 . .
C02I C02G H02P 109.5 . .
C02I C02G H02Q 109.5 . .
C02E C02I H02R 109.0 . .
C02E C02I H02S 109.0 . .
C02G C02I C02E 112.8(4) . .
C02G C02I H02R 109.0 . .
C02G C02I H02S 109.0 . .
H02R C02I H02S 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 F008 2.2776(16) .
Cu01 N00A 2.0322(16) .
Cu01 N00A 2.0323(16) 2_656
Cu01 N00B 1.9797(16) 2_656
Cu01 N00B 1.9796(16) .
Cu02 N00C 2.0094(17) .
Cu02 N00D 2.0043(17) .
Cu02 N00F 2.0391(17) .
Cu02 N00G 2.0220(18) .
Cu02 N00N 2.1457(19) .
Cu03 F009 2.1719(17) .
Cu03 N00P 2.0175(19) 2_656
Cu03 N00P 2.0175(19) .
Cu03 N00Q 1.969(2) 2_656
Cu03 N00Q 1.969(2) .
Cu04 N00E 2.1507(18) 2_656
Cu04 N00H 2.017(2) .
Cu04 N00O 2.0187(19) .
Cu04 N00V 2.039(2) .
Cu04 N00W 2.033(2) .
Cu05 N00I 2.019(2) .
Cu05 N00K 2.0004(17) .
Cu05 N00L 2.135(2) .
Cu05 N00S 2.026(2) .
Cu05 N00X 2.050(2) .
Cu06 N00M 1.9900(19) .
Cu06 N00R 1.991(2) .
Cu06 N00T 2.138(2) .
Cu06 N013 2.034(2) .
Cu06 N01F 2.030(2) .
Si07 F008 1.6840(17) .
Si07 F009 1.6909(18) .
Si07 F01N 1.679(2) 2_656
Si07 F01N 1.679(2) .
Si07 F01T 1.690(3) .
Si07 F01T 1.690(3) 2_656
Si07 F01Y 1.674(3) 2_656
Si07 F01Y 1.674(3) .
Si07 F022 1.679(3) 2_656
Si07 F022 1.679(3) .
N00A C00Z 1.350(2) .
N00A C016 1.360(3) .
N00B C012 1.362(3) .
N00B C01A 1.355(3) .
N00C C00Y 1.388(3) .
N00C C00Z 1.327(2) .
N00D C00U 1.334(3) .
N00D C010 1.389(3) .
N00E C00U 1.345(3) .
N00E C01E 1.363(3) .
N00F C019 1.278(3) .
N00F C01B 1.464(3) .
N00G C011 1.278(3) .
N00G C01O 1.470(3) .
N00H C017 1.339(3) .
N00H C01D 1.387(3) .
N00I C01K 1.323(3) .
N00I C01L 1.389(3) .
N00K C014 1.380(3) .
N00K C01A 1.331(3) .
N00L C017 1.343(3) .
N00L C01G 1.364(3) .
N00M C015 1.333(3) .
N00M C01V 1.373(3) .
N00N C015 1.343(3) .
N00N C021 1.354(3) .
N00O C01C 1.381(3) .
N00O C01J 1.324(3) .
N00P C01J 1.353(3) .
N00P C01Q 1.356(3) .
N00Q C01I 1.353(3) .
N00Q C01R 1.371(3) .
N00R C01I 1.322(3) .
N00R C01S 1.394(3) .
N00S C018 1.286(3) .
N00S C026 1.471(3) .
N00T C01K 1.355(3) .
N00T C01P 1.358(3) .
C00U H00U 0.9300 .
N00V C01W 1.271(4) .
N00V C027 1.479(3) .
N00W C01U 1.269(4) .
N00W C025 1.469(3) .
N00X C020 1.274(4) .
N00X C029 1.467(3) .
C00Y C011 1.430(3) .
C00Y C016 1.372(3) .
C00Z H00Z 0.9300 .
C010 C019 1.429(3) .
C010 C01E 1.373(3) .
C011 H011 0.9300 .
C012 H012 0.9300 .
C012 C014 1.375(3) .
N013 C01X 1.273(4) .
N013 C02G 1.458(4) .
C014 C018 1.433(3) .
C015 H015 0.9300 .
C016 H016 0.9300 .
C017 H017 0.9300 .
C018 H018 0.9300 .
C019 H019 0.9300 .
C01A H01A 0.9300 .
C01B H01B 0.9700 .
C01B H01C 0.9700 .
C01B C01H 1.513(3) .
C01C C01Q 1.370(4) .
C01C C01W 1.438(3) .
C01D C01G 1.364(4) .
C01D C01U 1.435(3) .
C01E H01E 0.9300 .
N01F C02C 1.279(4) .
N01F C02E 1.474(3) .
C01G H01G 0.9300 .
C01H H01D 0.9700 .
C01H H01F 0.9700 .
C01H C01O 1.516(3) .
C01I H01I 0.9300 .
C01J H01J 0.9300 .
C01K H01K 0.9300 .
C01L C01P 1.364(4) .
C01L C020 1.426(4) .
C01O H01H 0.9700 .
C01O H01L 0.9700 .
C01P H01P 0.9300 .
C01Q H01Q 0.9300 .
C01R H01R 0.9300 .
C01R C01S 1.362(4) .
C01S C01X 1.423(4) .
C01U H01U 0.9300 .
C01V C021 1.373(4) .
C01V C02C 1.425(4) .
C01W H01W 0.9300 .
C01X H01X 0.9300 .
C020 H020 0.9300 .
C021 H021 0.9300 .
C023 H02A 0.9700 .
C023 H02B 0.9700 .
C023 C025 1.490(5) .
C023 C027 1.521(5) .
C025 H02C 0.9700 .
C025 H02D 0.9700 .
C026 H02E 0.9700 .
C026 H02F 0.9700 .
C026 C02B 1.516(4) .
C027 H02G 0.9700 .
C027 H02H 0.9700 .
C029 H02I 0.9700 .
C029 H02J 0.9700 .
C029 C02B 1.508(4) .
C02B H02K 0.9700 .
C02B H02L 0.9700 .
C02C H02M 0.9300 .
C02E H02N 0.9700 .
C02E H02O 0.9700 .
C02E C02I 1.516(6) .
C02G H02P 0.9700 .
C02G H02Q 0.9700 .
C02G C02I 1.514(5) .
C02I H02R 0.9700 .
C02I H02S 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.160 0.326 -0.020 5427 1769 ' '
