#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:04:50 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568557.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_1568557
loop_
_publ_author_name
'Kim, Heechan'
'Shin, Juhwan'
'Kim, Seyong'
'Lee, Dongwhan'
_publ_section_title
;
 Helical fluxionality: numerical frustration drives concerted low-barrier
 screw motions of a tricopper cluster.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              3265
_journal_page_last               3269
_journal_paper_doi               10.1039/d3sc00851g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C41 H43 Cu1.5 N7 O2, 3(B0.5 F2), C2 H3 N'
_chemical_formula_sum            'C43 H46 B1.5 Cu1.5 F6 N8 O2'
_chemical_formula_weight         932.40
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-12 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.3549(2)
_cell_length_b                   14.38170(10)
_cell_length_c                   21.2892(2)
_cell_measurement_reflns_used    20435
_cell_measurement_temperature    93
_cell_measurement_theta_max      78.9820
_cell_measurement_theta_min      3.2220
_cell_volume                     8626.30(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  24.00   0.50    1.80    --    0.00 -38.00  30.00  226
  2  ω     14.00  52.00   0.50    1.80    --   28.00 -50.00-169.61   76
  3  ω    -58.00   1.00   0.50    1.80    --   28.00 -50.00-169.61  118
  4  ω     21.00  52.00   0.50    1.80    --   44.00 -41.00 100.08   62
  5  ω     98.00 124.00   0.50    3.14    --  105.20 -82.00-180.00   52
  6  ω     92.00 118.00   0.50    3.14    --  105.20 -82.00 -60.00   52
  7  ω     49.00  75.00   0.50    3.14    --  105.20 -82.00-180.00   52
  8  ω     80.00 156.00   0.50    3.14    --  105.20  45.00   0.00  152
  9  ω     38.00 135.00   0.50    3.14    --  105.20 -82.00-150.00  194
 10  ω     66.00 126.00   0.50    3.14    --  105.20 -82.00 -90.00  120
 11  ω     34.00  60.00   0.50    3.14    --  105.20 -82.00 -90.00   52
 12  ω     16.00 133.00   0.50    3.14    --  105.20 -61.00  30.00  234
 13  ω     74.00 195.00   0.50    3.14    --  105.20  15.00 -60.00  242
 14  ω     16.00  57.00   0.50    3.14    --  105.20  15.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0215924000
_diffrn_orient_matrix_UB_12      0.0434739000
_diffrn_orient_matrix_UB_13      0.0679805000
_diffrn_orient_matrix_UB_21      0.0058734000
_diffrn_orient_matrix_UB_22      -0.0976280000
_diffrn_orient_matrix_UB_23      0.0310392000
_diffrn_orient_matrix_UB_31      0.0498920000
_diffrn_orient_matrix_UB_32      -0.0073772000
_diffrn_orient_matrix_UB_33      -0.0099032000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27227
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.422
_diffrn_reflns_theta_min         3.137
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
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 intense brown'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.197
_refine_diff_density_max         1.749
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0912P)²+23.9295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8574
_reflns_number_total             9070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00851g1.cif
_cod_data_source_block           jhs-cubf4-oipr
_cod_depositor_comments          'Adding full bibliography for 1568557.cif.'
_cod_original_formula_sum        'C43 H46 B1.50 Cu1.50 F6 N8 O2'
_cod_database_code               1568557
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C43 H46 B1.5 Cu1.5 F6 N8 O2'
_chemical_oxdiff_usercomment     JHS-CuBF4-OiPr
_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 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F01I(0.5) F0AA(0.5)
3.a Ternary CH refined with riding coordinates:
 C01B(H01H), C01D(H01I)
3.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00E(H00E), C00N(H00N), C00O(H00O), C00R(H00R), C00T(H00T),
 C00U(H00U), C00Y(H00Y), C010(H010), C011(H011), C014(H014), C016(H016),
 C018(H018), C01A(H01G)
3.c Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01E(H01J,H01K,H01L), C01F(H01M,
 H01N,H01O), C01G(H01P,H01Q,H01R), C01H(H01S,H01T,H01U), C01K(H01V,H01W,H01X),
 C01L(H01Y,H,HA), C01M(H01Z,HB,HC), C01R(H01,HD,HE)
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.922
_oxdiff_exptl_absorpt_empirical_full_min 0.546
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 0.62658(3) 0.750000 0.02197(13) Uani 1 2 d S T P . .
Cu02 Cu 0.51104(2) 0.61030(2) 0.62403(2) 0.02310(12) Uani 1 1 d . . . . .
O003 O 0.64695(6) 0.43618(12) 0.92118(9) 0.0293(4) Uani 1 1 d . . . . .
F004 F 0.53810(8) 1.15726(13) 0.74716(12) 0.0559(5) Uani 1 1 d . . . . .
F005 F 0.26911(7) 0.61234(15) 0.65575(11) 0.0584(6) Uani 1 1 d . . . . .
O006 O 0.60515(7) 0.37267(13) 0.53281(9) 0.0298(4) Uani 1 1 d . . . . .
N007 N 0.43937(7) 0.57087(13) 0.76080(9) 0.0209(4) Uani 1 1 d . . . . .
N008 N 0.44679(7) 0.72213(14) 0.69236(10) 0.0226(4) Uani 1 1 d . . . . .
N009 N 0.36036(7) 0.56831(14) 0.72730(10) 0.0229(4) Uani 1 1 d . . . . .
H009 H 0.330997 0.587023 0.709662 0.027 Uiso 1 1 calc R . . . .
N00A N 0.52473(7) 0.74234(14) 0.63696(10) 0.0244(4) Uani 1 1 d . . . . .
F00B F 0.27642(8) 0.6866(2) 0.75003(11) 0.0694(7) Uani 1 1 d . . . . .
N00C N 0.52318(7) 0.49491(14) 0.87180(9) 0.0220(4) Uani 1 1 d . . . . .
N00D N 0.56784(7) 0.59362(15) 0.57784(10) 0.0254(4) Uani 1 1 d . . . . .
N00E N 0.52343(8) 0.89412(14) 0.65626(12) 0.0281(4) Uani 1 1 d . . . . .
H00E H 0.513005 0.948694 0.664837 0.034 Uiso 1 1 calc R . . . .
F00F F 0.23275(12) 0.74801(19) 0.65694(13) 0.0915(10) Uani 1 1 d . . . . .
C00G C 0.50007(9) 0.81203(16) 0.65217(12) 0.0248(5) Uani 1 1 d . . . . .
C00H C 0.56714(9) 0.78097(17) 0.63228(12) 0.0252(5) Uani 1 1 d . . . . .
C00I C 0.37430(8) 0.48345(16) 0.75760(11) 0.0222(4) Uani 1 1 d . . . . .
C00J C 0.40007(8) 0.61667(16) 0.72991(12) 0.0218(4) Uani 1 1 d . . . . .
C00K C 0.42405(8) 0.48684(16) 0.77944(11) 0.0208(4) Uani 1 1 d . . . . .
C00L C 0.45348(8) 0.80244(17) 0.66410(12) 0.0246(5) Uani 1 1 d . . . . .
C00M C 0.45049(8) 0.41259(16) 0.81404(11) 0.0217(4) Uani 1 1 d . . . . .
C00N C 0.41872(9) 0.87094(17) 0.64601(13) 0.0287(5) Uani 1 1 d . . . . .
H00N H 0.425325 0.927032 0.626674 0.034 Uiso 1 1 calc R . . . .
C00O C 0.42436(9) 0.33401(17) 0.82053(12) 0.0252(5) Uani 1 1 d . . . . .
H00O H 0.440734 0.280572 0.841632 0.030 Uiso 1 1 calc R . . . .
C00P C 0.60003(8) 0.42178(17) 0.89256(11) 0.0245(5) Uani 1 1 d . . . . .
C00Q C 0.60687(9) 0.73910(17) 0.61969(12) 0.0265(5) Uani 1 1 d . . . . .
C00R C 0.36683(8) 0.77288(17) 0.68361(12) 0.0259(5) Uani 1 1 d . . . . .
H00R H 0.336925 0.759633 0.690597 0.031 Uiso 1 1 calc R . . . .
C00S C 0.40340(8) 0.70807(16) 0.70069(12) 0.0231(5) Uani 1 1 d . . . . .
C00T C 0.53037(9) 0.34038(17) 0.83446(12) 0.0253(5) Uani 1 1 d . . . . .
H00T H 0.515466 0.286171 0.812531 0.030 Uiso 1 1 calc R . . . .
C00U C 0.65269(9) 0.59384(18) 0.61113(13) 0.0284(5) Uani 1 1 d . . . . .
H00U H 0.681521 0.625066 0.631790 0.034 Uiso 1 1 calc R . . . .
C00V C 0.60937(9) 0.63938(17) 0.60328(12) 0.0251(5) Uani 1 1 d . . . . .
C00W C 0.34783(9) 0.40605(18) 0.76603(12) 0.0255(5) Uani 1 1 d . . . . .
C00X C 0.56647(9) 0.87654(17) 0.64452(13) 0.0277(5) Uani 1 1 d . . . . .
C00Y C 0.57077(8) 0.49585(17) 0.89704(11) 0.0235(5) Uani 1 1 d . . . . .
H00Y H 0.585100 0.550366 0.919184 0.028 Uiso 1 1 calc R . . . .
C00Z C 0.61114(9) 0.45928(18) 0.55887(12) 0.0264(5) Uani 1 1 d . . . . .
C010 C 0.57926(9) 0.34236(17) 0.85934(12) 0.0261(5) Uani 1 1 d . . . . .
H010 H 0.598110 0.290939 0.853877 0.031 Uiso 1 1 calc R . . . .
C011 C 0.65389(9) 0.50321(18) 0.58893(12) 0.0281(5) Uani 1 1 d . . . . .
H011 H 0.683250 0.472012 0.594180 0.034 Uiso 1 1 calc R . . . .
C012 C 0.60332(10) 0.93744(19) 0.64392(15) 0.0341(6) Uani 1 1 d . . . . .
C013 C 0.50268(8) 0.41598(16) 0.84091(11) 0.0216(4) Uani 1 1 d . . . . .
C014 C 0.64424(9) 0.79946(19) 0.62078(14) 0.0323(6) Uani 1 1 d . . . . .
H014 H 0.672201 0.774445 0.613254 0.039 Uiso 1 1 calc R . . . .
C015 C 0.37445(9) 0.85763(18) 0.65610(13) 0.0282(5) Uani 1 1 d . . . . .
C016 C 0.56940(9) 0.50669(18) 0.55610(12) 0.0262(5) Uani 1 1 d . . . . .
H016 H 0.540170 0.475504 0.537637 0.031 Uiso 1 1 calc R . . . .
C017 C 0.29438(9) 0.4063(2) 0.74470(14) 0.0320(5) Uani 1 1 d . . . . .
H01A H 0.282626 0.453458 0.769487 0.048 Uiso 1 1 calc GR . . . .
H01B H 0.282631 0.344937 0.752864 0.048 Uiso 1 1 calc GR . . . .
H01C H 0.283086 0.420508 0.697867 0.048 Uiso 1 1 calc GR . . . .
C018 C 0.37472(9) 0.33121(17) 0.79696(12) 0.0266(5) Uani 1 1 d . . . . .
H018 H 0.358812 0.275563 0.802411 0.032 Uiso 1 1 calc R . . . .
C019 C 0.72859(9) 0.4102(2) 0.93843(15) 0.0365(6) Uani 1 1 d . . . . .
H01D H 0.728120 0.463700 0.909712 0.055 Uiso 1 1 calc GR . . . .
H01E H 0.752945 0.366045 0.934128 0.055 Uiso 1 1 calc GR . . . .
H01F H 0.735809 0.431468 0.983913 0.055 Uiso 1 1 calc GR . . . .
C01A C 0.64267(10) 0.89524(19) 0.63241(16) 0.0364(6) Uani 1 1 d . . . . .
H01G H 0.669433 0.932378 0.632399 0.044 Uiso 1 1 calc R . . . .
C01B C 0.64632(10) 0.31262(18) 0.54139(13) 0.0307(5) Uani 1 1 d . . . . .
H01H H 0.668869 0.323326 0.585664 0.037 Uiso 1 1 calc R . . . .
C01C C 0.33475(10) 0.93017(19) 0.63596(15) 0.0355(6) Uani 1 1 d . . . . .
C01D C 0.68038(9) 0.36299(18) 0.91913(13) 0.0286(5) Uani 1 1 d . . . . .
H01I H 0.673640 0.338160 0.873559 0.034 Uiso 1 1 calc R . . . .
C01E C 0.67096(10) 0.3340(2) 0.48913(14) 0.0354(6) Uani 1 1 d . . . . .
H01J H 0.649496 0.319807 0.445886 0.053 Uiso 1 1 calc GR . . . .
H01K H 0.699679 0.295881 0.496596 0.053 Uiso 1 1 calc GR . . . .
H01L H 0.679615 0.399924 0.491202 0.053 Uiso 1 1 calc GR . . . .
C01F C 0.67768(11) 0.2849(2) 0.96569(14) 0.0366(6) Uani 1 1 d . . . . .
H01M H 0.685564 0.309039 1.010507 0.055 Uiso 1 1 calc GR . . . .
H01N H 0.700265 0.235956 0.962956 0.055 Uiso 1 1 calc GR . . . .
H01O H 0.645464 0.259230 0.953726 0.055 Uiso 1 1 calc GR . . . .
C01G C 0.59908(12) 1.0401(2) 0.6537(2) 0.0482(8) Uani 1 1 d . . . . .
H01P H 0.572923 1.065155 0.618420 0.072 Uiso 1 1 calc GR . . . .
H01Q H 0.628772 1.070792 0.653200 0.072 Uiso 1 1 calc GR . . . .
H01R H 0.592781 1.051265 0.695907 0.072 Uiso 1 1 calc GR . . . .
C01H C 0.62733(12) 0.2150(2) 0.53738(15) 0.0397(6) Uani 1 1 d . . . . .
H01S H 0.610013 0.206545 0.570192 0.060 Uiso 1 1 calc GR . . . .
H01T H 0.653762 0.170786 0.545715 0.060 Uiso 1 1 calc GR . . . .
H01U H 0.605845 0.204035 0.493629 0.060 Uiso 1 1 calc GR . . . .
F01I F 0.48369(18) 1.0291(4) 0.7115(3) 0.0614(13) Uani 0.5 1 d . . . A 1
F01J F 0.20535(12) 0.6279(4) 0.6953(3) 0.1483(19) Uani 1 1 d . . . . .
C01K C 0.31348(13) 0.9484(2) 0.69220(19) 0.0516(8) Uani 1 1 d . . . . .
H01V H 0.300372 0.890400 0.704010 0.077 Uiso 1 1 calc GR . . . .
H01W H 0.288141 0.994740 0.678772 0.077 Uiso 1 1 calc GR . . . .
H01X H 0.338204 0.971667 0.730059 0.077 Uiso 1 1 calc GR . . . .
C01L C 0.35270(14) 1.0220(3) 0.6158(3) 0.0676(13) Uani 1 1 d . . . . .
H01Y H 0.378629 1.045792 0.651966 0.101 Uiso 1 1 calc GR . . . .
H H 0.326720 1.067343 0.605048 0.101 Uiso 1 1 calc GR . . . .
HA H 0.364251 1.011899 0.577376 0.101 Uiso 1 1 calc GR . . . .
C01M C 0.29577(13) 0.8913(3) 0.5777(2) 0.0571(10) Uani 1 1 d . . . . .
H01Z H 0.308873 0.880607 0.540790 0.086 Uiso 1 1 calc GR . . . .
HB H 0.269622 0.936104 0.564927 0.086 Uiso 1 1 calc GR . . . .
HC H 0.283942 0.832526 0.590360 0.086 Uiso 1 1 calc GR . . . .
B01N B 0.24493(11) 0.6661(3) 0.6901(2) 0.0462(9) Uani 1 1 d . . . . .
B01O B 0.500000 1.1045(3) 0.750000 0.0429(11) Uani 1 2 d S T P . .
C01P C 0.4634(2) 1.0721(5) 0.5283(3) 0.0936(18) Uani 1 1 d . . . . .
N01Q N 0.4482(3) 0.9939(6) 0.5251(3) 0.130(2) Uani 1 1 d . . . . .
C01R C 0.4796(3) 1.1613(5) 0.5331(3) 0.109(2) Uani 1 1 d . . . . .
H01 H 0.502328 1.168258 0.507419 0.163 Uiso 1 1 calc GR . . . .
HD H 0.495204 1.175978 0.579057 0.163 Uiso 1 1 calc GR . . . .
HE H 0.452834 1.203809 0.516254 0.163 Uiso 1 1 calc GR . . . .
F0AA F 0.48882(18) 1.0691(4) 0.6824(2) 0.0540(11) Uani 0.5 1 d . . . 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 0.0181 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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 '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
18 -2 1 0.2174
-18 2 -1 0.1007
7 2 -14 0.1095
-7 -2 14 0.1135
11 7 1 0.1065
-12 -7 0 0.0804
8 -7 -9 0.1618
-2 7 8 0.1236
10 1 9 0.1718
-7 -1 -11 0.0930
6 -7 5 0.1975
2 9 -3 0.1211
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
Cu02 Cu01 Cu02 170.41(2) 2_656 . ?
N007 Cu01 Cu02 61.04(6) . 2_656 ?
N007 Cu01 Cu02 114.70(6) . . ?
N007 Cu01 Cu02 61.04(6) 2_656 . ?
N007 Cu01 Cu02 114.70(6) 2_656 2_656 ?
N007 Cu01 N007 133.34(11) . 2_656 ?
N007 Cu01 N008 134.38(8) . 2_656 ?
N007 Cu01 N008 78.44(8) 2_656 2_656 ?
N007 Cu01 N008 134.38(8) 2_656 . ?
N007 Cu01 N008 78.44(7) . . ?
N008 Cu01 Cu02 109.54(5) 2_656 . ?
N008 Cu01 Cu02 76.76(5) 2_656 2_656 ?
N008 Cu01 Cu02 109.54(5) . 2_656 ?
N008 Cu01 Cu02 76.76(5) . . ?
N008 Cu01 N008 101.90(11) 2_656 . ?
N00A Cu02 Cu01 81.82(6) . . ?
N00A Cu02 N00C 155.65(8) . 2_656 ?
N00A Cu02 N00D 91.00(8) . . ?
N00C Cu02 Cu01 80.11(6) 2_656 . ?
N00C Cu02 N00D 113.34(8) 2_656 . ?
N00D Cu02 Cu01 138.79(6) . . ?
C00P O003 C01D 119.1(2) . . ?
C00Z O006 C01B 119.1(2) . . ?
C00J N007 Cu01 114.59(15) . . ?
C00J N007 C00K 105.50(19) . . ?
C00K N007 Cu01 138.11(16) . . ?
C00L N008 Cu01 128.51(16) . . ?
C00L N008 C00S 116.8(2) . . ?
C00S N008 Cu01 112.64(15) . . ?
C00J N009 C00I 107.25(19) . . ?
C00G N00A Cu02 131.77(17) . . ?
C00G N00A C00H 106.0(2) . . ?
C00H N00A Cu02 122.21(16) . . ?
C00Y N00C Cu02 117.48(16) . 2_656 ?
C00Y N00C C013 117.9(2) . . ?
C013 N00C Cu02 124.43(16) . 2_656 ?
C00V N00D Cu02 118.88(16) . . ?
C016 N00D Cu02 111.38(16) . . ?
C016 N00D C00V 118.5(2) . . ?
C00G N00E C00X 107.5(2) . . ?
N00A C00G N00E 111.9(2) . . ?
N00A C00G C00L 124.7(2) . . ?
N00E C00G C00L 123.4(2) . . ?
N00A C00H C00Q 130.6(2) . . ?
N00A C00H C00X 108.6(2) . . ?
C00X C00H C00Q 120.8(2) . . ?
N009 C00I C00K 105.5(2) . . ?
N009 C00I C00W 131.2(2) . . ?
C00W C00I C00K 123.3(2) . . ?
N007 C00J N009 112.7(2) . . ?
N007 C00J C00S 120.0(2) . . ?
N009 C00J C00S 127.2(2) . . ?
N007 C00K C00I 109.1(2) . . ?
N007 C00K C00M 129.7(2) . . ?
C00M C00K C00I 121.3(2) . . ?
N008 C00L C00G 114.8(2) . . ?
N008 C00L C00N 123.0(2) . . ?
C00N C00L C00G 122.2(2) . . ?
C00K C00M C013 122.6(2) . . ?
C00O C00M C00K 115.5(2) . . ?
C00O C00M C013 121.9(2) . . ?
C015 C00N C00L 120.3(2) . . ?
C00M C00O C018 122.2(2) . . ?
O003 C00P C00Y 114.9(2) . . ?
O003 C00P C010 126.8(2) . . ?
C00Y C00P C010 118.3(2) . . ?
C00H C00Q C00V 124.0(2) . . ?
C014 C00Q C00H 115.0(2) . . ?
C014 C00Q C00V 121.0(2) . . ?
C00S C00R C015 119.4(2) . . ?
N008 C00S C00J 111.5(2) . . ?
N008 C00S C00R 123.6(2) . . ?
C00R C00S C00J 124.9(2) . . ?
C010 C00T C013 121.3(2) . . ?
C011 C00U C00V 120.5(2) . . ?
N00D C00V C00Q 117.7(2) . . ?
N00D C00V C00U 120.4(2) . . ?
C00U C00V C00Q 121.9(2) . . ?
C00I C00W C017 122.0(2) . . ?
C018 C00W C00I 114.6(2) . . ?
C018 C00W C017 123.4(2) . . ?
N00E C00X C00H 106.0(2) . . ?
N00E C00X C012 129.7(2) . . ?
C012 C00X C00H 124.3(2) . . ?
N00C C00Y C00P 123.8(2) . . ?
O006 C00Z C011 127.1(2) . . ?
O006 C00Z C016 115.0(2) . . ?
C016 C00Z C011 117.9(2) . . ?
C00T C010 C00P 118.1(2) . . ?
C00Z C011 C00U 118.5(2) . . ?
C00X C012 C01G 121.4(3) . . ?
C01A C012 C00X 114.4(2) . . ?
C01A C012 C01G 124.1(3) . . ?
N00C C013 C00M 118.9(2) . . ?
N00C C013 C00T 120.6(2) . . ?
C00T C013 C00M 120.6(2) . . ?
C00Q C014 C01A 123.4(2) . . ?
C00N C015 C00R 116.9(2) . . ?
C00N C015 C01C 122.3(2) . . ?
C00R C015 C01C 120.8(2) . . ?
N00D C016 C00Z 124.0(2) . . ?
C00W C018 C00O 122.9(2) . . ?
C012 C01A C014 122.1(3) . . ?
O006 C01B C01E 109.7(2) . . ?
O006 C01B C01H 105.4(2) . . ?
C01H C01B C01E 113.1(2) . . ?
C015 C01C C01M 108.3(2) . . ?
C01K C01C C015 110.2(2) . . ?
C01K C01C C01L 108.8(3) . . ?
C01K C01C C01M 108.7(3) . . ?
C01L C01C C015 111.8(2) . . ?
C01L C01C C01M 109.0(3) . . ?
O003 C01D C019 104.7(2) . . ?
O003 C01D C01F 111.0(2) . . ?
C01F C01D C019 111.7(2) . . ?
B01O F01I F01I 52.8(3) . 2_656 ?
F00B B01N F005 107.3(2) . . ?
F00F B01N F005 107.8(3) . . ?
F00F B01N F00B 107.6(3) . . ?
F01J B01N F005 113.9(4) . . ?
F01J B01N F00B 112.9(4) . . ?
F01J B01N F00F 107.1(4) . . ?
F004 B01O F004 112.6(3) . 2_656 ?
F004 B01O F0AA 96.3(3) . . ?
F004 B01O F0AA 105.9(2) 2_656 . ?
F004 B01O F0AA 105.9(2) . 2_656 ?
F004 B01O F0AA 96.3(3) 2_656 2_656 ?
F01I B01O F004 124.7(3) 2_656 2_656 ?
F01I B01O F004 124.7(3) . . ?
F01I B01O F004 108.3(2) . 2_656 ?
F01I B01O F004 108.3(2) 2_656 . ?
F01I B01O F01I 74.5(6) 2_656 . ?
F01I B01O F0AA 36.3(3) 2_656 2_656 ?
F01I B01O F0AA 104.9(5) . 2_656 ?
F0AA B01O F0AA 139.6(5) 2_656 . ?
N01Q C01P C01R 178.2(9) . . ?
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 Cu02 2.8000(4) . ?
Cu01 Cu02 2.8000(4) 2_656 ?
Cu01 N007 2.0229(19) . ?
Cu01 N007 2.0230(19) 2_656 ?
Cu01 N008 2.181(2) 2_656 ?
Cu01 N008 2.181(2) . ?
Cu02 N00A 1.945(2) . ?
Cu02 N00C 1.955(2) 2_656 ?
Cu02 N00D 2.174(2) . ?
O003 C00P 1.356(3) . ?
O003 C01D 1.448(3) . ?
F004 B01O 1.366(3) . ?
F005 B01N 1.388(4) . ?
O006 C00Z 1.355(3) . ?
O006 C01B 1.455(3) . ?
N007 C00J 1.331(3) . ?
N007 C00K 1.386(3) . ?
N008 C00L 1.342(3) . ?
N008 C00S 1.350(3) . ?
N009 C00I 1.387(3) . ?
N009 C00J 1.345(3) . ?
N00A C00G 1.329(3) . ?
N00A C00H 1.392(3) . ?
F00B B01N 1.381(5) . ?
N00C C00Y 1.349(3) . ?
N00C C013 1.364(3) . ?
N00D C00V 1.357(3) . ?
N00D C016 1.338(3) . ?
N00E C00G 1.356(3) . ?
N00E C00X 1.379(3) . ?
F00F B01N 1.368(5) . ?
C00G C00L 1.466(3) . ?
C00H C00Q 1.404(3) . ?
C00H C00X 1.400(3) . ?
C00I C00K 1.404(3) . ?
C00I C00W 1.398(3) . ?
C00J C00S 1.469(3) . ?
C00K C00M 1.402(3) . ?
C00L C00N 1.393(3) . ?
C00M C00O 1.394(3) . ?
C00M C013 1.478(3) . ?
C00N C015 1.389(4) . ?
C00O C018 1.402(3) . ?
C00P C00Y 1.388(3) . ?
C00P C010 1.391(3) . ?
C00Q C00V 1.483(3) . ?
C00Q C014 1.394(4) . ?
C00R C00S 1.391(3) . ?
C00R C015 1.397(3) . ?
C00T C010 1.384(3) . ?
C00T C013 1.387(3) . ?
C00U C00V 1.398(3) . ?
C00U C011 1.390(4) . ?
C00W C017 1.506(3) . ?
C00W C018 1.387(4) . ?
C00X C012 1.395(4) . ?
C00Z C011 1.390(4) . ?
C00Z C016 1.389(3) . ?
C012 C01A 1.386(4) . ?
C012 C01G 1.501(4) . ?
C014 C01A 1.403(4) . ?
C015 C01C 1.533(3) . ?
C019 C01D 1.519(4) . ?
C01B C01E 1.519(4) . ?
C01B C01H 1.504(4) . ?
C01C C01K 1.520(4) . ?
C01C C01L 1.528(4) . ?
C01C C01M 1.537(5) . ?
C01D C01F 1.514(4) . ?
F01I F01I 1.650(12) 2_656 ?
F01I B01O 1.363(6) . ?
F01J B01N 1.318(5) . ?
B01O F0AA 1.474(5) 2_656 ?
B01O F0AA 1.474(5) . ?
C01P N01Q 1.203(9) . ?
C01P C01R 1.362(10) . ?
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
18.0075 -2.0003 0.9996 0.3698 0.3321 0.9033
-18.0075 2.0003 -0.9996 -0.3698 -0.3321 -0.9033
6.9953 2.0019 -13.9965 -0.7134 -0.5888 0.4729
-6.9953 -2.0019 13.9965 0.7134 0.5888 -0.4729
10.9953 6.9851 0.9990 0.6090 -0.5864 0.4872
-11.9952 -6.9854 0.0007 -0.5626 0.6115 -0.5469
8.0075 -6.9848 -8.9972 -0.7424 0.4497 0.5401
-2.0061 6.9842 7.9974 0.8040 -0.4454 -0.2308
10.0043 0.9921 8.9974 0.8708 0.2412 0.4027
-7.0041 -0.9917 -10.9969 -0.9419 -0.2857 -0.2332
6.0112 -6.9911 4.9991 0.1657 0.8730 0.3020
1.9893 8.9852 -2.9999 0.2296 -0.9586 0.0627
