#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:34:52 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708900.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_7708900
loop_
_publ_author_name
'Ibni Hashim, Ishfaq'
'Scattolin, Thomas'
'Tzouras, Nikolaos V.'
'Bourda, Laurens'
'Van Hecke, Kristof'
'Ritacco, Ida'
'Caporaso, Lucia'
'Cavallo, Luigi'
'Nolan, Steven P.'
'Cazin, Catherine S. J.'
_publ_section_title
;
 Straightforward synthesis of [Cu(NHC)(alkynyl)] and [Cu(NHC)(thiolato)]
 complexes (NHC = N-heterocyclic carbene).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              231
_journal_page_last               240
_journal_paper_doi               10.1039/d1dt03710b
_journal_volume                  51
_journal_year                    2021
_chemical_formula_moiety         'C76 H56 Cu F5 N2 O2, 2(C H2 Cl2), C6 H14'
_chemical_formula_sum            'C84 H74 Cl4 Cu F5 N2 O2'
_chemical_formula_weight         1443.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1936(2)
_cell_length_b                   24.2823(2)
_cell_length_c                   18.3609(2)
_cell_measurement_reflns_used    15176
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6530
_cell_measurement_theta_min      3.2600
_cell_volume                     7210.47(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    2.00    --  -41.68 -38.00  90.00   99
  2  ω      6.00  83.00   1.00    2.00    --   41.68 -99.00   0.00   77
  3  ω    -30.00  70.00   1.00    2.00    --   41.68 -57.00-180.00  100
  4  ω    103.00 178.00   1.00    5.00    --  106.01  77.00  60.00   75
  5  ω     30.00 139.00   1.00    5.00    --  106.01 -77.00 150.00  109
  6  ω    103.00 178.00   1.00    5.00    --  106.01  77.00 150.00   75
  7  ω     30.00 134.00   1.00    5.00    --  106.01 -30.00-180.00  104
  8  ω     97.00 178.00   1.00    5.00    --  106.01 125.00 -30.00   81
  9  ω     30.00 134.00   1.00    5.00    --  106.01 -30.00  60.00  104
 10  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00 -90.00  101
 11  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00   0.00  101
 12  ω    103.00 178.00   1.00    5.00    --  106.01  77.00-150.00   75
 13  ω     53.00 178.00   1.00    5.00    --  106.01  15.00   0.00  125
 14  ω     78.00 178.00   1.00    5.00    --  106.01  30.00-180.00  100
 15  ω     23.00 107.00   1.00    5.00    --  106.01 -94.00   0.00   84
 16  ω    -87.00 -30.00   1.00    2.00    --  -41.68 125.00  60.00   57
 17  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00-180.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0499531000
_diffrn_orient_matrix_UB_12      -0.0526281000
_diffrn_orient_matrix_UB_13      -0.0138923000
_diffrn_orient_matrix_UB_21      -0.0492423000
_diffrn_orient_matrix_UB_22      -0.0310653000
_diffrn_orient_matrix_UB_23      0.0567009000
_diffrn_orient_matrix_UB_31      -0.0644127000
_diffrn_orient_matrix_UB_32      -0.0170467000
_diffrn_orient_matrix_UB_33      -0.0604452000
_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  0.0565
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.881
_diffrn_reflns_theta_min         3.020
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.095
_refine_diff_density_max         2.440
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         14396
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0724
_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)+(0.1130P)²+12.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10291
_reflns_number_total             14396
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03710b2.cif
_cod_data_source_block           53_01
_cod_depositor_comments
'Adding full bibliography for 7708897--7708904.cif.'
_cod_database_code               7708900
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CCuHNFO
_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 99.98
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79-C80 = C80-C81 = C81-C82 = C82-C83 = C83-C84
 1.52 with sigma of 0.005
 C79-C81 = C80-C82 = C81-C83 = C82-C84
 2.5 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C79, C80, C81, C82, C83, C84
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
4.b Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C78(H78A,H78B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,
 H82B), C83(H83A,H83B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C79(H79A,H79B,H79C), C84(H84A,H84B,
 H84C)
;
_olex2_date_sample_data_collection 2021-06-16
_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 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.834
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.29214(3) 0.64474(2) 0.50716(3) 0.02684(15) Uani 1 1 d . . . . .
F1 F 0.34542(16) 0.47831(10) 0.41942(14) 0.0425(6) Uani 1 1 d . . . . .
F2 F 0.30329(17) 0.37587(11) 0.37927(15) 0.0469(6) Uani 1 1 d . . . . .
F3 F 0.18586(18) 0.32019(10) 0.45088(19) 0.0545(8) Uani 1 1 d . . . . .
F4 F 0.11128(17) 0.36889(11) 0.56320(18) 0.0536(7) Uani 1 1 d . . . . .
F5 F 0.15224(17) 0.47156(10) 0.60369(15) 0.0455(6) Uani 1 1 d . . . . .
O1 O 0.27719(19) 0.57098(11) 0.48550(17) 0.0372(7) Uani 1 1 d . . . . .
O2 O 0.2879(2) 0.54567(13) 0.60256(17) 0.0492(8) Uani 1 1 d . . . . .
N1 N 0.26079(17) 0.75657(11) 0.46753(14) 0.0177(5) Uani 1 1 d . . . . .
N2 N 0.33911(16) 0.75325(11) 0.56464(14) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.29900(19) 0.72088(13) 0.51493(17) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.2776(2) 0.81094(14) 0.48733(18) 0.0198(7) Uani 1 1 d . . . . .
H2 H 0.258565 0.843136 0.462309 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3261(2) 0.80876(13) 0.54909(18) 0.0196(7) Uani 1 1 d . . . . .
H3 H 0.347341 0.839192 0.576647 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2078(2) 0.73742(13) 0.40802(17) 0.0191(6) Uani 1 1 d . . . . .
C5 C 0.1244(2) 0.72830(14) 0.42015(18) 0.0198(7) Uani 1 1 d . . . . .
C6 C 0.0749(2) 0.70628(14) 0.36314(18) 0.0207(7) Uani 1 1 d . . . . .
H6 H 0.017869 0.700272 0.369960 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1068(2) 0.69280(14) 0.29629(18) 0.0209(7) Uani 1 1 d . . . . .
C8 C 0.1907(2) 0.70269(14) 0.28621(18) 0.0218(7) Uani 1 1 d . . . . .
H8 H 0.212664 0.694103 0.240589 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2429(2) 0.72498(14) 0.34186(18) 0.0200(7) Uani 1 1 d . . . . .
C10 C 0.0895(2) 0.74185(14) 0.49374(17) 0.0197(7) Uani 1 1 d . . . . .
H10 H 0.135188 0.760056 0.523434 0.024 Uiso 1 1 calc R U . . .
C11 C 0.0652(2) 0.69067(15) 0.53666(19) 0.0236(7) Uani 1 1 d . . . . .
C12 C 0.0792(3) 0.63719(16) 0.5139(2) 0.0312(8) Uani 1 1 d . . . . .
H12 H 0.103605 0.630937 0.468677 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0578(3) 0.59267(18) 0.5565(3) 0.0430(10) Uani 1 1 d . . . . .
H13 H 0.067244 0.556252 0.539982 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0230(3) 0.60088(19) 0.6229(3) 0.0466(11) Uani 1 1 d . . . . .
H14 H 0.008027 0.570325 0.651698 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0102(3) 0.6542(2) 0.6469(2) 0.0453(11) Uani 1 1 d . . . . .
H15 H -0.012441 0.660321 0.692909 0.054 Uiso 1 1 calc R U . . .
C16 C 0.0303(3) 0.69844(17) 0.6039(2) 0.0332(9) Uani 1 1 d . . . . .
H16 H 0.020225 0.734795 0.620379 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0205(2) 0.78416(15) 0.48468(18) 0.0223(7) Uani 1 1 d . . . . .
C18 C 0.0392(3) 0.83991(16) 0.4930(2) 0.0308(8) Uani 1 1 d . . . . .
H18 H 0.094247 0.850711 0.506313 0.037 Uiso 1 1 calc R U . . .
C19 C -0.0218(3) 0.88015(18) 0.4819(2) 0.0413(11) Uani 1 1 d . . . . .
H19 H -0.008443 0.918019 0.488066 0.050 Uiso 1 1 calc R U . . .
C20 C -0.1016(3) 0.8644(2) 0.4621(2) 0.0437(11) Uani 1 1 d . . . . .
H20 H -0.143266 0.891501 0.453324 0.052 Uiso 1 1 calc R U . . .
C21 C -0.1210(3) 0.8094(2) 0.4550(2) 0.0386(10) Uani 1 1 d . . . . .
H21 H -0.176380 0.798804 0.442265 0.046 Uiso 1 1 calc R U . . .
C22 C -0.0606(2) 0.76900(17) 0.4663(2) 0.0283(8) Uani 1 1 d . . . . .
H22 H -0.074770 0.731173 0.461380 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0524(2) 0.66695(15) 0.23706(19) 0.0256(7) Uani 1 1 d . . . . .
H23A H 0.082320 0.664909 0.192086 0.038 Uiso 1 1 calc R U . . .
H23B H 0.002426 0.689311 0.228539 0.038 Uiso 1 1 calc R U . . .
H23C H 0.036802 0.629755 0.251913 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3349(2) 0.73412(15) 0.33350(17) 0.0222(7) Uani 1 1 d . . . . .
H24 H 0.362383 0.724779 0.381916 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3545(2) 0.79456(15) 0.32039(19) 0.0244(7) Uani 1 1 d . . . . .
C26 C 0.3005(2) 0.82926(17) 0.2805(2) 0.0307(8) Uani 1 1 d . . . . .
H26 H 0.250192 0.815027 0.259306 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3198(3) 0.88462(18) 0.2717(3) 0.0391(10) Uani 1 1 d . . . . .
H27 H 0.282363 0.907721 0.244470 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3922(3) 0.90657(17) 0.3018(2) 0.0361(9) Uani 1 1 d . . . . .
H28 H 0.404713 0.944473 0.295808 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4469(3) 0.87190(18) 0.3413(2) 0.0353(9) Uani 1 1 d . . . . .
H29 H 0.497130 0.886314 0.362403 0.042 Uiso 1 1 calc R U . . .
C30 C 0.4285(2) 0.81692(17) 0.3497(2) 0.0295(8) Uani 1 1 d . . . . .
H30 H 0.466783 0.793785 0.375957 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3709(2) 0.69456(15) 0.27907(19) 0.0236(7) Uani 1 1 d . . . . .
C32 C 0.3890(2) 0.70985(16) 0.2088(2) 0.0267(8) Uani 1 1 d . . . . .
H32 H 0.380177 0.746790 0.193266 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4200(2) 0.67130(17) 0.1609(2) 0.0298(8) Uani 1 1 d . . . . .
H33 H 0.431596 0.682122 0.112766 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4339(3) 0.61751(18) 0.1829(2) 0.0351(9) Uani 1 1 d . . . . .
H34 H 0.454419 0.591217 0.150005 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4175(3) 0.60240(18) 0.2538(3) 0.0450(11) Uani 1 1 d . . . . .
H35 H 0.427404 0.565661 0.269750 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3867(3) 0.64088(18) 0.3013(2) 0.0367(9) Uani 1 1 d . . . . .
H36 H 0.376381 0.630264 0.349765 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3926(2) 0.73130(13) 0.62258(17) 0.0173(6) Uani 1 1 d . . . . .
C38 C 0.4754(2) 0.72139(13) 0.60886(17) 0.0178(6) Uani 1 1 d . . . . .
C39 C 0.5251(2) 0.69811(14) 0.66443(18) 0.0201(7) Uani 1 1 d . . . . .
H39 H 0.581483 0.690829 0.656218 0.024 Uiso 1 1 calc R U . . .
C40 C 0.4946(2) 0.68507(13) 0.73205(18) 0.0198(7) Uani 1 1 d . . . . .
C41 C 0.4115(2) 0.69571(13) 0.74335(17) 0.0199(7) Uani 1 1 d . . . . .
H41 H 0.390395 0.687328 0.789416 0.024 Uiso 1 1 calc R U . . .
C42 C 0.3585(2) 0.71824(13) 0.68904(17) 0.0182(6) Uani 1 1 d . . . . .
C43 C 0.5096(2) 0.73557(13) 0.53524(17) 0.0185(6) Uani 1 1 d . . . . .
H43 H 0.462664 0.752376 0.505497 0.022 Uiso 1 1 calc R U . . .
C44 C 0.5750(2) 0.78040(14) 0.54484(17) 0.0209(7) Uani 1 1 d . . . . .
C45 C 0.5522(2) 0.83530(15) 0.53443(19) 0.0259(7) Uani 1 1 d . . . . .
H45 H 0.496942 0.844190 0.519005 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6102(3) 0.87731(16) 0.5465(2) 0.0342(9) Uani 1 1 d . . . . .
H46 H 0.594092 0.914698 0.540243 0.041 Uiso 1 1 calc R U . . .
C47 C 0.6914(3) 0.86439(19) 0.5678(2) 0.0380(10) Uani 1 1 d . . . . .
H47 H 0.730978 0.892925 0.575874 0.046 Uiso 1 1 calc R U . . .
C48 C 0.7146(3) 0.81020(19) 0.5771(2) 0.0349(9) Uani 1 1 d . . . . .
H48 H 0.770354 0.801460 0.591145 0.042 Uiso 1 1 calc R U . . .
C49 C 0.6569(2) 0.76807(16) 0.56607(19) 0.0265(7) Uani 1 1 d . . . . .
H49 H 0.673382 0.730811 0.573039 0.032 Uiso 1 1 calc R U . . .
C50 C 0.5362(2) 0.68498(14) 0.49287(18) 0.0205(7) Uani 1 1 d . . . . .
C51 C 0.5862(3) 0.69193(16) 0.4338(2) 0.0310(8) Uani 1 1 d . . . . .
H51 H 0.606347 0.727609 0.422991 0.037 Uiso 1 1 calc R U . . .
C52 C 0.6071(3) 0.64753(18) 0.3905(2) 0.0394(10) Uani 1 1 d . . . . .
H52 H 0.641482 0.653021 0.350703 0.047 Uiso 1 1 calc R U . . .
C53 C 0.5781(3) 0.59566(18) 0.4053(2) 0.0368(9) Uani 1 1 d . . . . .
H53 H 0.592551 0.565202 0.376096 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5276(3) 0.58822(16) 0.4633(2) 0.0322(8) Uani 1 1 d . . . . .
H54 H 0.506961 0.552546 0.473389 0.039 Uiso 1 1 calc R U . . .
C55 C 0.5069(2) 0.63239(15) 0.5066(2) 0.0260(7) Uani 1 1 d . . . . .
H55 H 0.472212 0.626646 0.546091 0.031 Uiso 1 1 calc R U . . .
C56 C 0.5501(2) 0.65912(15) 0.79074(19) 0.0248(7) Uani 1 1 d . . . . .
H56A H 0.575476 0.625845 0.771537 0.037 Uiso 1 1 calc R U . . .
H56B H 0.517501 0.649360 0.832353 0.037 Uiso 1 1 calc R U . . .
H56C H 0.593535 0.685272 0.806510 0.037 Uiso 1 1 calc R U . . .
C57 C 0.2675(2) 0.72981(14) 0.69973(18) 0.0205(7) Uani 1 1 d . . . . .
H57 H 0.237816 0.722396 0.651641 0.025 Uiso 1 1 calc R U . . .
C58 C 0.2319(2) 0.68959(15) 0.75371(19) 0.0218(7) Uani 1 1 d . . . . .
C59 C 0.2247(2) 0.63466(16) 0.7336(2) 0.0296(8) Uani 1 1 d . . . . .
H59 H 0.239872 0.623557 0.686473 0.036 Uiso 1 1 calc R U . . .
C60 C 0.1955(3) 0.59571(17) 0.7813(2) 0.0353(9) Uani 1 1 d . . . . .
H60 H 0.191404 0.558161 0.767008 0.042 Uiso 1 1 calc R U . . .
C61 C 0.1722(2) 0.61182(16) 0.8500(2) 0.0312(8) Uani 1 1 d . . . . .
H61 H 0.153040 0.585274 0.883157 0.037 Uiso 1 1 calc R U . . .
C62 C 0.1773(2) 0.66677(17) 0.8697(2) 0.0297(8) Uani 1 1 d . . . . .
H62 H 0.160469 0.678069 0.916175 0.036 Uiso 1 1 calc R U . . .
C63 C 0.2069(2) 0.70568(15) 0.82152(19) 0.0233(7) Uani 1 1 d . . . . .
H63 H 0.209927 0.743361 0.835321 0.028 Uiso 1 1 calc R U . . .
C64 C 0.2537(2) 0.79059(15) 0.71594(19) 0.0235(7) Uani 1 1 d . . . . .
C65 C 0.1822(2) 0.81699(17) 0.6879(2) 0.0315(8) Uani 1 1 d . . . . .
H65 H 0.141336 0.796390 0.660803 0.038 Uiso 1 1 calc R U . . .
C66 C 0.1702(3) 0.87264(18) 0.6991(2) 0.0397(10) Uani 1 1 d . . . . .
H66 H 0.121141 0.889905 0.679830 0.048 Uiso 1 1 calc R U . . .
C67 C 0.2290(3) 0.90327(17) 0.7381(3) 0.0394(10) Uani 1 1 d . . . . .
H67 H 0.221564 0.941733 0.744562 0.047 Uiso 1 1 calc R U . . .
C68 C 0.2993(3) 0.87731(17) 0.7679(3) 0.0379(10) Uani 1 1 d . . . . .
H68 H 0.339251 0.897885 0.796106 0.046 Uiso 1 1 calc R U . . .
C69 C 0.3114(2) 0.82151(16) 0.7567(2) 0.0291(8) Uani 1 1 d . . . . .
H69 H 0.359769 0.804199 0.777171 0.035 Uiso 1 1 calc R U . . .
C70 C 0.2751(3) 0.53702(16) 0.5372(2) 0.0325(9) Uani 1 1 d . . . . .
C71 C 0.2505(3) 0.47859(16) 0.5134(2) 0.0334(9) Uani 1 1 d . . . . .
C72 C 0.2870(3) 0.45270(17) 0.4555(2) 0.0335(9) Uani 1 1 d . . . . .
C73 C 0.2658(3) 0.39968(17) 0.4350(2) 0.0371(9) Uani 1 1 d . . . . .
C74 C 0.2063(3) 0.37107(17) 0.4707(3) 0.0379(10) Uani 1 1 d . . . . .
C75 C 0.1685(3) 0.39605(17) 0.5285(3) 0.0396(10) Uani 1 1 d . . . . .
C76 C 0.1916(3) 0.44861(17) 0.5482(2) 0.0346(9) Uani 1 1 d . . . . .
Cl1 Cl 0.20378(12) 0.54615(8) 0.23508(9) 0.0831(5) Uani 1 1 d . . . . .
Cl2 Cl 0.10576(13) 0.52810(8) 0.35895(9) 0.0880(6) Uani 1 1 d . . . . .
C77 C 0.1949(4) 0.5583(2) 0.3282(3) 0.0580(14) Uani 1 1 d . . . . .
H77A H 0.243866 0.543112 0.355749 0.070 Uiso 1 1 calc R U . . .
H77B H 0.193316 0.598504 0.337149 0.070 Uiso 1 1 calc R U . . .
Cl3 Cl 0.49783(8) 0.53977(4) 0.67811(7) 0.0493(3) Uani 1 1 d . . . . .
Cl4 Cl 0.42426(9) 0.51617(5) 0.81772(7) 0.0545(3) Uani 1 1 d . . . . .
C78 C 0.4093(3) 0.54623(19) 0.7298(3) 0.0453(11) Uani 1 1 d . . . . .
H78A H 0.361852 0.528173 0.703460 0.054 Uiso 1 1 calc R U . . .
H78B H 0.395816 0.585737 0.735169 0.054 Uiso 1 1 calc R U . . .
C79 C 0.4461(3) 0.9651(2) 0.6474(3) 0.0619(13) Uani 1 1 d D . . . .
H79A H 0.504364 0.976077 0.649651 0.093 Uiso 1 1 calc R U . . .
H79B H 0.441282 0.927263 0.665313 0.093 Uiso 1 1 calc R U . . .
H79C H 0.414790 0.989911 0.677835 0.093 Uiso 1 1 calc R U . . .
C80 C 0.4110(3) 0.9683(2) 0.5679(3) 0.0632(12) Uani 1 1 d D . . . .
H80A H 0.429913 1.002887 0.545574 0.076 Uiso 1 1 calc R U . . .
H80B H 0.433032 0.937152 0.539928 0.076 Uiso 1 1 calc R U . . .
C81 C 0.3183(3) 0.9664(2) 0.5625(3) 0.0604(12) Uani 1 1 d D . . . .
H81A H 0.296979 0.996253 0.593098 0.073 Uiso 1 1 calc R U . . .
H81B H 0.300149 0.930964 0.583076 0.073 Uiso 1 1 calc R U . . .
C82 C 0.2801(3) 0.9722(3) 0.4864(3) 0.0774(16) Uani 1 1 d D . . . .
H82A H 0.299196 0.941347 0.456244 0.093 Uiso 1 1 calc R U . . .
H82B H 0.299966 1.006845 0.464901 0.093 Uiso 1 1 calc R U . . .
C83 C 0.1845(3) 0.9726(3) 0.4826(3) 0.093(2) Uani 1 1 d D . . . .
H83A H 0.163124 0.940554 0.509034 0.112 Uiso 1 1 calc R U . . .
H83B H 0.163809 1.006685 0.505085 0.112 Uiso 1 1 calc R U . . .
C84 C 0.1561(6) 0.9700(5) 0.4016(4) 0.152(4) Uani 1 1 d D . . . .
H84A H 0.186937 0.941128 0.377515 0.227 Uiso 1 1 calc R U . . .
H84B H 0.166479 1.005592 0.378556 0.227 Uiso 1 1 calc R U . . .
H84C H 0.096878 0.961727 0.397182 0.227 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'
Cl Cl 0.3639 0.7018 '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
-8 -10 -2 0.0561
0 -7 11 0.0346
5 11 -7 0.0411
1 13 7 0.0209
-8 10 -3 0.0551
3 -14 -4 0.0539
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
O1 Cu1 C1 171.13(14) . . ?
C70 O1 Cu1 118.7(3) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 121.2(3) . . ?
C2 N1 C4 127.5(3) . . ?
C1 N2 C3 111.3(3) . . ?
C1 N2 C37 122.4(3) . . ?
C3 N2 C37 126.1(3) . . ?
N1 C1 Cu1 124.3(2) . . ?
N2 C1 Cu1 131.2(2) . . ?
N2 C1 N1 104.5(3) . . ?
N1 C2 H2 126.9 . . ?
C3 C2 N1 106.3(3) . . ?
C3 C2 H2 126.9 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N1 118.5(3) . . ?
C5 C4 C9 122.9(3) . . ?
C9 C4 N1 118.5(3) . . ?
C4 C5 C10 120.8(3) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C10 121.5(3) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 C23 120.3(3) . . ?
C8 C7 C23 120.9(3) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 117.3(3) . . ?
C4 C9 C24 119.9(3) . . ?
C8 C9 C24 122.7(3) . . ?
C5 C10 H10 106.3 . . ?
C5 C10 C11 113.4(3) . . ?
C11 C10 H10 106.3 . . ?
C17 C10 C5 110.6(3) . . ?
C17 C10 H10 106.3 . . ?
C17 C10 C11 113.4(3) . . ?
C12 C11 C10 123.6(3) . . ?
C12 C11 C16 118.2(3) . . ?
C16 C11 C10 118.1(3) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C10 119.4(3) . . ?
C22 C17 C10 121.8(3) . . ?
C22 C17 C18 118.8(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 119.9(4) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 105.8 . . ?
C9 C24 C25 111.7(3) . . ?
C9 C24 C31 112.6(3) . . ?
C25 C24 H24 105.8 . . ?
C25 C24 C31 114.4(3) . . ?
C31 C24 H24 105.8 . . ?
C26 C25 C24 122.3(3) . . ?
C26 C25 C30 118.0(4) . . ?
C30 C25 C24 119.7(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(4) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.3(4) . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C24 123.2(3) . . ?
C36 C31 C24 118.1(3) . . ?
C36 C31 C32 118.7(3) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.1(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.0(4) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 N2 118.5(3) . . ?
C38 C37 C42 122.9(3) . . ?
C42 C37 N2 118.5(3) . . ?
C37 C38 C43 121.0(3) . . ?
C39 C38 C37 117.6(3) . . ?
C39 C38 C43 121.4(3) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 118.5(3) . . ?
C39 C40 C56 120.4(3) . . ?
C41 C40 C56 121.1(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C57 119.9(3) . . ?
C41 C42 C37 117.1(3) . . ?
C41 C42 C57 123.0(3) . . ?
C38 C43 H43 106.0 . . ?
C38 C43 C50 113.2(3) . . ?
C44 C43 C38 109.9(3) . . ?
C44 C43 H43 106.0 . . ?
C44 C43 C50 114.9(3) . . ?
C50 C43 H43 106.0 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 C49 119.0(3) . . ?
C49 C44 C43 121.6(3) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(4) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C43 119.2(3) . . ?
C55 C50 C43 122.6(3) . . ?
C55 C50 C51 118.0(3) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(4) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.5(4) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 H57 106.1 . . ?
C42 C57 C58 111.5(3) . . ?
C42 C57 C64 110.9(3) . . ?
C58 C57 H57 106.1 . . ?
C64 C57 H57 106.1 . . ?
C64 C57 C58 115.4(3) . . ?
C59 C58 C57 118.1(3) . . ?
C63 C58 C57 122.8(3) . . ?
C63 C58 C59 119.1(3) . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.9(3) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(4) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 C62 120.3(3) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C57 120.0(3) . . ?
C69 C64 C57 121.8(3) . . ?
C69 C64 C65 118.2(4) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 120.9(4) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(4) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(4) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.8(4) . . ?
C68 C69 H69 119.6 . . ?
O1 C70 C71 114.1(3) . . ?
O2 C70 O1 128.1(4) . . ?
O2 C70 C71 117.8(4) . . ?
C72 C71 C70 121.4(4) . . ?
C76 C71 C70 122.1(4) . . ?
C76 C71 C72 116.4(4) . . ?
F1 C72 C71 120.5(4) . . ?
F1 C72 C73 118.1(4) . . ?
C73 C72 C71 121.3(4) . . ?
F2 C73 C72 119.5(4) . . ?
F2 C73 C74 119.8(4) . . ?
C72 C73 C74 120.7(4) . . ?
F3 C74 C73 120.6(4) . . ?
F3 C74 C75 120.3(4) . . ?
C73 C74 C75 119.2(4) . . ?
F4 C75 C74 119.7(4) . . ?
F4 C75 C76 121.5(4) . . ?
C76 C75 C74 118.9(4) . . ?
F5 C76 C71 119.7(4) . . ?
F5 C76 C75 116.8(4) . . ?
C75 C76 C71 123.5(4) . . ?
Cl1 C77 H77A 109.5 . . ?
Cl1 C77 H77B 109.5 . . ?
Cl2 C77 Cl1 110.9(3) . . ?
Cl2 C77 H77A 109.5 . . ?
Cl2 C77 H77B 109.5 . . ?
H77A C77 H77B 108.0 . . ?
Cl3 C78 Cl4 112.1(3) . . ?
Cl3 C78 H78A 109.2 . . ?
Cl3 C78 H78B 109.2 . . ?
Cl4 C78 H78A 109.2 . . ?
Cl4 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
C79 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 C79 112.3(4) . . ?
C81 C80 H80A 109.2 . . ?
C81 C80 H80B 109.2 . . ?
C80 C81 H81A 108.5 . . ?
C80 C81 H81B 108.5 . . ?
C80 C81 C82 114.9(4) . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
C81 C82 H82A 108.8 . . ?
C81 C82 H82B 108.8 . . ?
C81 C82 C83 113.9(4) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 H82A 108.8 . . ?
C83 C82 H82B 108.8 . . ?
C82 C83 H83A 110.3 . . ?
C82 C83 H83B 110.3 . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 C82 107.0(5) . . ?
C84 C83 H83A 110.3 . . ?
C84 C83 H83B 110.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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
Cu1 O1 1.848(3) . ?
Cu1 C1 1.857(3) . ?
F1 C72 1.336(5) . ?
F2 C73 1.347(5) . ?
F3 C74 1.325(5) . ?
F4 C75 1.327(5) . ?
F5 C76 1.349(5) . ?
O1 C70 1.259(5) . ?
O2 C70 1.225(5) . ?
N1 C1 1.355(4) . ?
N1 C2 1.392(4) . ?
N1 C4 1.433(4) . ?
N2 C1 1.346(4) . ?
N2 C3 1.392(4) . ?
N2 C37 1.440(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 C9 1.400(4) . ?
C5 C6 1.392(5) . ?
C5 C10 1.527(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(5) . ?
C7 C8 1.400(5) . ?
C7 C23 1.502(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(5) . ?
C9 C24 1.521(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(5) . ?
C10 C17 1.520(5) . ?
C11 C12 1.386(5) . ?
C11 C16 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(5) . ?
C17 C22 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.523(5) . ?
C24 C31 1.524(5) . ?
C25 C26 1.395(5) . ?
C25 C30 1.398(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C36 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(5) . ?
C37 C42 1.401(4) . ?
C38 C39 1.387(5) . ?
C38 C43 1.526(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(5) . ?
C40 C41 1.397(5) . ?
C40 C56 1.506(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(5) . ?
C42 C57 1.522(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.523(5) . ?
C43 C50 1.528(4) . ?
C44 C45 1.394(5) . ?
C44 C49 1.396(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(5) . ?
C50 C55 1.390(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(5) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.525(5) . ?
C57 C64 1.524(5) . ?
C58 C59 1.388(5) . ?
C58 C63 1.385(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.395(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(5) . ?
C64 C69 1.388(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.532(5) . ?
C71 C72 1.392(6) . ?
C71 C76 1.382(6) . ?
C72 C73 1.380(6) . ?
C73 C74 1.381(6) . ?
C74 C75 1.389(6) . ?
C75 C76 1.374(6) . ?
Cl1 C77 1.748(6) . ?
Cl2 C77 1.739(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
Cl3 C78 1.766(5) . ?
Cl4 C78 1.776(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.541(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.500(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.508(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.545(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.535(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
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
Cu1 O1 C70 O2 -5.9(6) . . . . ?
Cu1 O1 C70 C71 171.9(3) . . . . ?
F1 C72 C73 F2 -0.9(6) . . . . ?
F1 C72 C73 C74 179.6(4) . . . . ?
F2 C73 C74 F3 0.3(6) . . . . ?
F2 C73 C74 C75 179.6(4) . . . . ?
F3 C74 C75 F4 -0.7(7) . . . . ?
F3 C74 C75 C76 179.3(4) . . . . ?
F4 C75 C76 F5 -1.2(6) . . . . ?
F4 C75 C76 C71 -179.6(4) . . . . ?
O1 C70 C71 C72 48.0(5) . . . . ?
O1 C70 C71 C76 -132.5(4) . . . . ?
O2 C70 C71 C72 -134.0(4) . . . . ?
O2 C70 C71 C76 45.6(6) . . . . ?
N1 C2 C3 N2 1.1(3) . . . . ?
N1 C4 C5 C6 -175.9(3) . . . . ?
N1 C4 C5 C10 3.8(5) . . . . ?
N1 C4 C9 C8 175.6(3) . . . . ?
N1 C4 C9 C24 -2.5(5) . . . . ?
N2 C37 C38 C39 -177.4(3) . . . . ?
N2 C37 C38 C43 2.4(5) . . . . ?
N2 C37 C42 C41 178.3(3) . . . . ?
N2 C37 C42 C57 -2.8(4) . . . . ?
C1 N1 C2 C3 -1.0(4) . . . . ?
C1 N1 C4 C5 87.1(4) . . . . ?
C1 N1 C4 C9 -88.4(4) . . . . ?
C1 N2 C3 C2 -0.9(4) . . . . ?
C1 N2 C37 C38 86.6(4) . . . . ?
C1 N2 C37 C42 -90.3(4) . . . . ?
C2 N1 C1 Cu1 -179.8(2) . . . . ?
C2 N1 C1 N2 0.5(3) . . . . ?
C2 N1 C4 C5 -89.7(4) . . . . ?
C2 N1 C4 C9 94.8(4) . . . . ?
C3 N2 C1 Cu1 -179.4(2) . . . . ?
C3 N2 C1 N1 0.3(3) . . . . ?
C3 N2 C37 C38 -88.8(4) . . . . ?
C3 N2 C37 C42 94.4(4) . . . . ?
C4 N1 C1 Cu1 2.9(4) . . . . ?
C4 N1 C1 N2 -176.8(3) . . . . ?
C4 N1 C2 C3 176.0(3) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C4 C5 C10 C11 -111.0(4) . . . . ?
C4 C5 C10 C17 120.3(3) . . . . ?
C4 C9 C24 C25 -78.7(4) . . . . ?
C4 C9 C24 C31 151.0(3) . . . . ?
C5 C4 C9 C8 0.3(5) . . . . ?
C5 C4 C9 C24 -177.8(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C5 C6 C7 C23 177.5(3) . . . . ?
C5 C10 C11 C12 4.7(5) . . . . ?
C5 C10 C11 C16 -178.2(3) . . . . ?
C5 C10 C17 C18 -93.2(4) . . . . ?
C5 C10 C17 C22 85.0(4) . . . . ?
C6 C5 C10 C11 68.6(4) . . . . ?
C6 C5 C10 C17 -60.0(4) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 C4 -0.5(5) . . . . ?
C7 C8 C9 C24 177.6(3) . . . . ?
C8 C9 C24 C25 103.3(4) . . . . ?
C8 C9 C24 C31 -27.1(5) . . . . ?
C9 C4 C5 C6 -0.6(5) . . . . ?
C9 C4 C5 C10 179.1(3) . . . . ?
C9 C24 C25 C26 -34.4(4) . . . . ?
C9 C24 C25 C30 144.7(3) . . . . ?
C9 C24 C31 C32 103.2(4) . . . . ?
C9 C24 C31 C36 -77.2(4) . . . . ?
C10 C5 C6 C7 -178.7(3) . . . . ?
C10 C11 C12 C13 178.1(4) . . . . ?
C10 C11 C16 C15 -177.2(4) . . . . ?
C10 C17 C18 C19 177.2(3) . . . . ?
C10 C17 C22 C21 -176.8(3) . . . . ?
C11 C10 C17 C18 138.2(3) . . . . ?
C11 C10 C17 C22 -43.7(4) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C13 C14 C15 C16 1.5(8) . . . . ?
C14 C15 C16 C11 -1.3(7) . . . . ?
C16 C11 C12 C13 0.9(6) . . . . ?
C17 C10 C11 C12 131.9(4) . . . . ?
C17 C10 C11 C16 -51.0(4) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C17 C22 C21 1.3(5) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C20 C21 C22 C17 -0.2(6) . . . . ?
C22 C17 C18 C19 -1.0(5) . . . . ?
C23 C7 C8 C9 -177.7(3) . . . . ?
C24 C25 C26 C27 178.1(4) . . . . ?
C24 C25 C30 C29 -177.6(3) . . . . ?
C24 C31 C32 C33 -178.4(3) . . . . ?
C24 C31 C36 C35 178.3(4) . . . . ?
C25 C24 C31 C32 -25.7(5) . . . . ?
C25 C24 C31 C36 153.8(4) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C25 C30 C29 1.6(5) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C25 -1.1(6) . . . . ?
C30 C25 C26 C27 -1.1(6) . . . . ?
C31 C24 C25 C26 95.0(4) . . . . ?
C31 C24 C25 C30 -85.9(4) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C31 C36 C35 -2.1(7) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 0.7(7) . . . . ?
C34 C35 C36 C31 0.8(8) . . . . ?
C36 C31 C32 C33 2.1(6) . . . . ?
C37 N2 C1 Cu1 4.6(4) . . . . ?
C37 N2 C1 N1 -175.7(3) . . . . ?
C37 N2 C3 C2 174.8(3) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C37 C38 C43 C44 115.7(3) . . . . ?
C37 C38 C43 C50 -114.4(3) . . . . ?
C37 C42 C57 C58 151.2(3) . . . . ?
C37 C42 C57 C64 -78.7(4) . . . . ?
C38 C37 C42 C41 1.6(5) . . . . ?
C38 C37 C42 C57 -179.5(3) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C38 C39 C40 C56 179.2(3) . . . . ?
C38 C43 C44 C45 -94.6(4) . . . . ?
C38 C43 C44 C49 83.4(4) . . . . ?
C38 C43 C50 C51 -164.7(3) . . . . ?
C38 C43 C50 C55 21.1(5) . . . . ?
C39 C38 C43 C44 -64.5(4) . . . . ?
C39 C38 C43 C50 65.4(4) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C40 C41 C42 C37 -1.6(5) . . . . ?
C40 C41 C42 C57 179.5(3) . . . . ?
C41 C42 C57 C58 -30.0(4) . . . . ?
C41 C42 C57 C64 100.1(4) . . . . ?
C42 C37 C38 C39 -0.7(5) . . . . ?
C42 C37 C38 C43 179.1(3) . . . . ?
C42 C57 C58 C59 -67.4(4) . . . . ?
C42 C57 C58 C63 112.5(4) . . . . ?
C42 C57 C64 C65 143.1(3) . . . . ?
C42 C57 C64 C69 -35.2(4) . . . . ?
C43 C38 C39 C40 179.8(3) . . . . ?
C43 C44 C45 C46 176.7(3) . . . . ?
C43 C44 C49 C48 -177.5(3) . . . . ?
C43 C50 C51 C52 -175.4(4) . . . . ?
C43 C50 C55 C54 175.0(3) . . . . ?
C44 C43 C50 C51 -37.3(5) . . . . ?
C44 C43 C50 C55 148.4(3) . . . . ?
C44 C45 C46 C47 1.2(5) . . . . ?
C45 C44 C49 C48 0.4(5) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C46 C47 C48 C49 -0.6(6) . . . . ?
C47 C48 C49 C44 0.5(6) . . . . ?
C49 C44 C45 C46 -1.3(5) . . . . ?
C50 C43 C44 C45 136.4(3) . . . . ?
C50 C43 C44 C49 -45.7(4) . . . . ?
C50 C51 C52 C53 0.3(7) . . . . ?
C51 C50 C55 C54 0.7(6) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C52 C53 C54 C55 -0.6(7) . . . . ?
C53 C54 C55 C50 0.0(6) . . . . ?
C55 C50 C51 C52 -0.9(6) . . . . ?
C56 C40 C41 C42 -178.1(3) . . . . ?
C57 C58 C59 C60 177.7(4) . . . . ?
C57 C58 C63 C62 -177.9(3) . . . . ?
C57 C64 C65 C66 -177.0(3) . . . . ?
C57 C64 C69 C68 177.0(3) . . . . ?
C58 C57 C64 C65 -88.9(4) . . . . ?
C58 C57 C64 C69 92.7(4) . . . . ?
C58 C59 C60 C61 0.7(6) . . . . ?
C59 C58 C63 C62 2.0(5) . . . . ?
C59 C60 C61 C62 1.0(6) . . . . ?
C60 C61 C62 C63 -1.2(6) . . . . ?
C61 C62 C63 C58 -0.3(6) . . . . ?
C63 C58 C59 C60 -2.2(6) . . . . ?
C64 C57 C58 C59 164.9(3) . . . . ?
C64 C57 C58 C63 -15.2(5) . . . . ?
C64 C65 C66 C67 0.2(6) . . . . ?
C65 C64 C69 C68 -1.4(5) . . . . ?
C65 C66 C67 C68 -1.9(6) . . . . ?
C66 C67 C68 C69 1.9(6) . . . . ?
C67 C68 C69 C64 -0.2(6) . . . . ?
C69 C64 C65 C66 1.4(5) . . . . ?
C70 C71 C72 F1 0.5(6) . . . . ?
C70 C71 C72 C73 178.8(4) . . . . ?
C70 C71 C76 F5 2.0(6) . . . . ?
C70 C71 C76 C75 -179.6(4) . . . . ?
C71 C72 C73 F2 -179.2(4) . . . . ?
C71 C72 C73 C74 1.3(6) . . . . ?
C72 C71 C76 F5 -178.4(4) . . . . ?
C72 C71 C76 C75 -0.1(6) . . . . ?
C72 C73 C74 F3 179.9(4) . . . . ?
C72 C73 C74 C75 -0.9(6) . . . . ?
C73 C74 C75 F4 -179.9(4) . . . . ?
C73 C74 C75 C76 0.1(7) . . . . ?
C74 C75 C76 F5 178.8(4) . . . . ?
C74 C75 C76 C71 0.4(7) . . . . ?
C76 C71 C72 F1 -179.0(4) . . . . ?
C76 C71 C72 C73 -0.7(6) . . . . ?
C79 C80 C81 C82 177.1(5) . . . . ?
C80 C81 C82 C83 -177.5(5) . . . . ?
C81 C82 C83 C84 -171.7(6) . . . . ?
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
-7.9795 -9.8668 -1.6800 0.1440 0.6042 0.7837
-0.1152 -6.7154 10.7718 0.1980 0.8251 -0.5292
4.8060 10.8236 -7.0051 -0.2322 -0.9701 -0.0707
1.0603 12.7072 6.8763 -0.7113 -0.0571 -0.7005
-7.8669 9.5250 -2.8009 -0.8553 -0.0673 0.5137
2.6571 -14.2798 -4.1926 0.9425 0.0750 0.3257
