#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:34:52 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708902.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_7708902
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         'C78 H63 Cu N2 O, C H2 Cl2, [+ solvents]'
_chemical_formula_sum            'C79 H65 Cl2 Cu N2 O'
_chemical_formula_weight         1192.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-09-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7959(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5491(2)
_cell_length_b                   12.66543(10)
_cell_length_c                   25.2748(3)
_cell_measurement_reflns_used    15856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1700
_cell_measurement_theta_min      3.5760
_cell_volume                     6791.77(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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00  46.00   1.00    2.00    --  -41.68   0.00 150.00  176
  2  ω     27.00  98.00   1.00    2.00    --   41.68-125.00 -30.00   71
  3  ω     27.00  98.00   1.00    2.00    --   41.68-125.00  60.00   71
  4  ω     30.00 134.00   1.00    7.00    --  106.01 -30.00  60.00  104
  5  ω     97.00 178.00   1.00    7.00    --  106.01 125.00  60.00   81
  6  ω     97.00 178.00   1.00    7.00    --  106.01 125.00 -90.00   81
  7  ω     30.00 139.00   1.00    7.00    --  106.01 -77.00-120.00  109
  8  ω     34.00 135.00   1.00    7.00    --  106.01 -61.00 -30.00  101
  9  ω    103.00 178.00   1.00    7.00    --  106.01  77.00 -30.00   75
 10  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00-180.00  101
 11  ω   -116.00 -17.00   1.00    2.00    --  -41.68 -38.00  60.00   99
 12  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00 -30.00  101
 13  ω     78.00 178.00   1.00    7.00    --  106.01  30.00 -60.00  100
 14  ω     78.00 178.00   1.00    7.00    --  106.01  30.00  60.00  100
 15  ω     80.00 178.00   1.00    7.00    --  106.01  45.00 120.00   98
 16  ω     53.00 178.00   1.00    7.00    --  106.01  15.00-150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.849
_diffrn_reflns_theta_min         3.717
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.430
_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    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         13517
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0710
_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)+(0.1320P)²+5.1386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10353
_reflns_number_total             13517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03710b2.cif
_cod_data_source_block           27_05-ome
_cod_depositor_comments
'Adding full bibliography for 7708897--7708904.cif.'
_cod_database_code               7708902
_shelx_shelxl_version_number     2018/3
_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.
;
_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
 C79A-Cl1A = C79A-Cl2A
 1.752 with sigma of 0.01
 C79B-Cl1B = C79B-Cl2B
 1.752 with sigma of 0.01
 Cl1A-Cl2A
 2.904 with sigma of 0.02
 Cl1B-Cl2B
 2.904 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl2A \\sim C79A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Cl1B \\sim Cl2B \\sim C79B: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C79A) = Uanis(C79B)
Uanis(Cl1A) = Uanis(Cl1B)
Uanis(Cl2A) = Uanis(Cl2B)
4. Others
 Sof(Cl1B)=Sof(Cl2B)=Sof(C79B)=Sof(H79C)=Sof(H79D)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C79A)=Sof(H79A)=Sof(H79B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
5.b Secondary CH2 refined with riding coordinates:
 C79A(H79A,H79B), C79B(H79C,H79D)
5.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),
  C73(H73), C74(H74), C76(H76), C77(H77)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C78(H78A,H78B,H78C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69230(2) 0.61680(3) 0.45795(2) 0.02976(13) Uani 1 1 d . . . . .
O13 O 0.54131(12) 0.1401(2) 0.20735(11) 0.0512(6) Uani 1 1 d . . . . .
N2 N 0.80325(11) 0.73214(19) 0.52800(10) 0.0290(5) Uani 1 1 d . . . . .
N3 N 0.73048(11) 0.83932(18) 0.48204(10) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.74253(13) 0.7348(2) 0.49113(12) 0.0284(5) Uani 1 1 d . . . . .
C2 C 0.82772(14) 0.8327(2) 0.54073(13) 0.0343(6) Uani 1 1 d . . . . .
H2 H 0.868860 0.850581 0.564981 0.041 Uiso 1 1 calc R U . . .
C3 C 0.78200(15) 0.9005(2) 0.51212(13) 0.0352(6) Uani 1 1 d . . . . .
H3 H 0.784534 0.975346 0.512474 0.042 Uiso 1 1 calc R U . . .
C4 C 0.83631(13) 0.6345(2) 0.54812(12) 0.0288(6) Uani 1 1 d . . . . .
C5 C 0.86768(13) 0.5861(2) 0.51603(12) 0.0312(6) Uani 1 1 d . . . . .
C6 C 0.89806(15) 0.4903(3) 0.53511(13) 0.0364(7) Uani 1 1 d . . . . .
H6 H 0.919904 0.456120 0.513740 0.044 Uiso 1 1 calc R U . . .
C7 C 0.89711(15) 0.4440(3) 0.58451(14) 0.0366(7) Uani 1 1 d . . . . .
C8 C 0.86450(14) 0.4945(2) 0.61514(12) 0.0330(6) Uani 1 1 d . . . . .
H8 H 0.863290 0.462731 0.648812 0.040 Uiso 1 1 calc R U . . .
C9 C 0.83336(13) 0.5908(2) 0.59781(12) 0.0296(6) Uani 1 1 d . . . . .
C10 C 0.87163(14) 0.6378(2) 0.46246(13) 0.0337(6) Uani 1 1 d . . . . .
H10 H 0.833497 0.683686 0.447461 0.040 Uiso 1 1 calc R U . . .
C11 C 0.92847(15) 0.7107(3) 0.47596(13) 0.0369(7) Uani 1 1 d . . . . .
C12 C 0.98644(16) 0.6864(3) 0.51628(14) 0.0432(7) Uani 1 1 d . . . . .
H12 H 0.991069 0.622414 0.536925 0.052 Uiso 1 1 calc R U . . .
C13 C 1.0370(2) 0.7533(3) 0.52670(17) 0.0548(9) Uani 1 1 d . . . . .
H13 H 1.076258 0.734728 0.554048 0.066 Uiso 1 1 calc R U . . .
C14 C 1.0313(2) 0.8477(4) 0.49774(19) 0.0614(11) Uani 1 1 d . . . . .
H14 H 1.066208 0.894418 0.505466 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9748(2) 0.8726(3) 0.4579(2) 0.0641(12) Uani 1 1 d . . . . .
H15 H 0.970651 0.936904 0.437544 0.077 Uiso 1 1 calc R U . . .
C16 C 0.92352(19) 0.8051(3) 0.44667(17) 0.0503(8) Uani 1 1 d . . . . .
H16 H 0.884644 0.823635 0.418740 0.060 Uiso 1 1 calc R U . . .
C17 C 0.86762(15) 0.5561(2) 0.41672(13) 0.0359(6) Uani 1 1 d . . . . .
C18 C 0.91859(16) 0.5303(3) 0.40040(14) 0.0416(7) Uani 1 1 d . . . . .
H18 H 0.958403 0.562311 0.418685 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9118(2) 0.4577(3) 0.35728(16) 0.0542(9) Uani 1 1 d . . . . .
H19 H 0.946999 0.440237 0.346401 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8539(2) 0.4108(3) 0.33026(16) 0.0595(10) Uani 1 1 d . . . . .
H20 H 0.849096 0.361959 0.300554 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8035(2) 0.4358(3) 0.34695(17) 0.0596(10) Uani 1 1 d . . . . .
H21 H 0.763764 0.403478 0.328804 0.072 Uiso 1 1 calc R U . . .
C22 C 0.81002(17) 0.5071(3) 0.38956(15) 0.0469(8) Uani 1 1 d . . . . .
H22 H 0.774759 0.523077 0.400643 0.056 Uiso 1 1 calc R U . . .
C23 C 0.92955(19) 0.3401(3) 0.60454(17) 0.0501(9) Uani 1 1 d . . . . .
H23A H 0.898002 0.283795 0.597232 0.075 Uiso 1 1 calc R U . . .
H23B H 0.952874 0.344152 0.644999 0.075 Uiso 1 1 calc R U . . .
H23C H 0.958876 0.324941 0.584434 0.075 Uiso 1 1 calc R U . . .
C24 C 0.79647(14) 0.6413(2) 0.63134(12) 0.0317(6) Uani 1 1 d . . . . .
H24 H 0.772746 0.701847 0.608407 0.038 Uiso 1 1 calc R U . . .
C25 C 0.83748(16) 0.6873(3) 0.68845(14) 0.0396(7) Uani 1 1 d . . . . .
C26 C 0.90022(19) 0.6620(4) 0.71542(17) 0.0562(10) Uani 1 1 d . . . . .
H26 H 0.921100 0.616776 0.697402 0.067 Uiso 1 1 calc R U . . .
C27 C 0.9332(2) 0.7020(4) 0.76870(19) 0.0701(13) Uani 1 1 d . . . . .
H27 H 0.976092 0.683327 0.786923 0.084 Uiso 1 1 calc R U . . .
C28 C 0.9032(2) 0.7692(4) 0.79516(19) 0.0691(13) Uani 1 1 d . . . . .
H28 H 0.925361 0.795799 0.831672 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8407(2) 0.7972(3) 0.76785(17) 0.0559(10) Uani 1 1 d . . . . .
H29 H 0.820618 0.845928 0.784791 0.067 Uiso 1 1 calc R U . . .
C30 C 0.80789(18) 0.7539(3) 0.71596(14) 0.0426(7) Uani 1 1 d . . . . .
H30 H 0.764396 0.769699 0.698672 0.051 Uiso 1 1 calc R U . . .
C31 C 0.74741(14) 0.5649(2) 0.63826(12) 0.0336(6) Uani 1 1 d . . . . .
C32 C 0.75995(15) 0.4961(3) 0.68332(13) 0.0377(7) Uani 1 1 d . . . . .
H32 H 0.800294 0.496723 0.711811 0.045 Uiso 1 1 calc R U . . .
C33 C 0.71420(18) 0.4261(3) 0.68733(17) 0.0489(8) Uani 1 1 d . . . . .
H33 H 0.723481 0.379009 0.718321 0.059 Uiso 1 1 calc R U . . .
C34 C 0.65550(19) 0.4250(3) 0.64651(19) 0.0554(10) Uani 1 1 d . . . . .
H34 H 0.624204 0.377195 0.649256 0.067 Uiso 1 1 calc R U . . .
C35 C 0.64217(18) 0.4939(3) 0.60135(17) 0.0543(9) Uani 1 1 d . . . . .
H35 H 0.601550 0.493392 0.573257 0.065 Uiso 1 1 calc R U . . .
C36 C 0.68775(15) 0.5636(3) 0.59690(14) 0.0414(7) Uani 1 1 d . . . . .
H36 H 0.678384 0.610313 0.565747 0.050 Uiso 1 1 calc R U . . .
C37 C 0.67169(14) 0.8814(2) 0.44419(12) 0.0304(6) Uani 1 1 d . . . . .
C38 C 0.62208(14) 0.8989(2) 0.46447(12) 0.0307(6) Uani 1 1 d . . . . .
C39 C 0.56647(15) 0.9408(2) 0.42752(13) 0.0342(6) Uani 1 1 d . . . . .
H39 H 0.531736 0.951468 0.440132 0.041 Uiso 1 1 calc R U . . .
C40 C 0.56038(15) 0.9677(2) 0.37236(13) 0.0346(6) Uani 1 1 d . . . . .
C41 C 0.61044(15) 0.9470(2) 0.35368(13) 0.0350(6) Uani 1 1 d . . . . .
H41 H 0.606463 0.964283 0.316055 0.042 Uiso 1 1 calc R U . . .
C42 C 0.66612(14) 0.9017(2) 0.38830(12) 0.0320(6) Uani 1 1 d . . . . .
C43 C 0.62685(14) 0.8683(2) 0.52429(12) 0.0325(6) Uani 1 1 d . . . . .
H43 H 0.665244 0.822833 0.538766 0.039 Uiso 1 1 calc R U . . .
C44 C 0.63806(15) 0.9607(2) 0.56509(13) 0.0360(6) Uani 1 1 d . . . . .
C45 C 0.68565(18) 0.9546(3) 0.61627(15) 0.0462(8) Uani 1 1 d . . . . .
H45 H 0.712938 0.895182 0.624418 0.055 Uiso 1 1 calc R U . . .
C46 C 0.6947(2) 1.0342(3) 0.65654(16) 0.0581(10) Uani 1 1 d . . . . .
H46 H 0.727687 1.028376 0.691730 0.070 Uiso 1 1 calc R U . . .
C47 C 0.6557(2) 1.1208(3) 0.64518(17) 0.0575(10) Uani 1 1 d . . . . .
H47 H 0.661534 1.174689 0.672626 0.069 Uiso 1 1 calc R U . . .
C48 C 0.6083(2) 1.1294(3) 0.59387(17) 0.0540(9) Uani 1 1 d . . . . .
H48 H 0.581463 1.189517 0.585822 0.065 Uiso 1 1 calc R U . . .
C49 C 0.59961(19) 1.0504(3) 0.55395(15) 0.0474(8) Uani 1 1 d . . . . .
H49 H 0.567073 1.057224 0.518524 0.057 Uiso 1 1 calc R U . . .
C50 C 0.57152(14) 0.7978(2) 0.52374(12) 0.0325(6) Uani 1 1 d . . . . .
C51 C 0.53665(16) 0.8133(3) 0.55892(13) 0.0388(7) Uani 1 1 d . . . . .
H51 H 0.545614 0.872381 0.583497 0.047 Uiso 1 1 calc R U . . .
C52 C 0.48868(17) 0.7438(3) 0.55900(15) 0.0460(8) Uani 1 1 d . . . . .
H52 H 0.465142 0.756331 0.583247 0.055 Uiso 1 1 calc R U . . .
C53 C 0.47535(17) 0.6572(3) 0.52405(15) 0.0442(8) Uani 1 1 d . . . . .
H53 H 0.443004 0.609344 0.524272 0.053 Uiso 1 1 calc R U . . .
C54 C 0.50979(16) 0.6406(3) 0.48844(15) 0.0412(7) Uani 1 1 d . . . . .
H54 H 0.500841 0.581132 0.464125 0.049 Uiso 1 1 calc R U . . .
C55 C 0.55716(15) 0.7104(2) 0.48811(13) 0.0368(6) Uani 1 1 d . . . . .
H55 H 0.580085 0.698361 0.463316 0.044 Uiso 1 1 calc R U . . .
C56 C 0.50046(16) 1.0166(3) 0.33335(13) 0.0425(7) Uani 1 1 d . . . . .
H56A H 0.464519 0.991190 0.343254 0.064 Uiso 1 1 calc R U . . .
H56B H 0.494790 0.996664 0.294470 0.064 Uiso 1 1 calc R U . . .
H56C H 0.503163 1.093623 0.336987 0.064 Uiso 1 1 calc R U . . .
C57 C 0.71796(15) 0.8710(2) 0.36481(13) 0.0339(6) Uani 1 1 d . . . . .
H57 H 0.746309 0.821033 0.392647 0.041 Uiso 1 1 calc R U . . .
C58 C 0.68940(14) 0.8085(2) 0.31059(13) 0.0348(6) Uani 1 1 d . . . . .
C59 C 0.68313(17) 0.6991(3) 0.31327(15) 0.0424(7) Uani 1 1 d . . . . .
H59 H 0.698043 0.664578 0.348700 0.051 Uiso 1 1 calc R U . . .
C60 C 0.65555(19) 0.6406(3) 0.26510(17) 0.0512(9) Uani 1 1 d . . . . .
H60 H 0.651348 0.566239 0.267484 0.061 Uiso 1 1 calc R U . . .
C61 C 0.63395(18) 0.6906(3) 0.21310(16) 0.0528(9) Uani 1 1 d . . . . .
H61 H 0.615119 0.650459 0.179889 0.063 Uiso 1 1 calc R U . . .
C62 C 0.63981(16) 0.7982(3) 0.20969(15) 0.0461(8) Uani 1 1 d . . . . .
H62 H 0.624997 0.832146 0.174096 0.055 Uiso 1 1 calc R U . . .
C63 C 0.66725(15) 0.8573(3) 0.25799(13) 0.0374(7) Uani 1 1 d . . . . .
H63 H 0.671010 0.931685 0.255263 0.045 Uiso 1 1 calc R U . . .
C64 C 0.75950(14) 0.9624(3) 0.35936(12) 0.0350(6) Uani 1 1 d . . . . .
C65 C 0.75566(17) 1.0627(3) 0.37953(16) 0.0464(8) Uani 1 1 d . . . . .
H65 H 0.724447 1.078003 0.395932 0.056 Uiso 1 1 calc R U . . .
C66 C 0.79751(19) 1.1419(3) 0.3760(2) 0.0583(10) Uani 1 1 d . . . . .
H66 H 0.794222 1.210584 0.389842 0.070 Uiso 1 1 calc R U . . .
C67 C 0.84295(18) 1.1218(3) 0.35277(18) 0.0540(9) Uani 1 1 d . . . . .
H67 H 0.871196 1.175937 0.350581 0.065 Uiso 1 1 calc R U . . .
C68 C 0.84739(17) 1.0216(3) 0.33247(15) 0.0491(8) Uani 1 1 d . . . . .
H68 H 0.879019 1.006514 0.316522 0.059 Uiso 1 1 calc R U . . .
C69 C 0.80559(16) 0.9432(3) 0.33545(14) 0.0424(7) Uani 1 1 d . . . . .
H69 H 0.808568 0.875039 0.320848 0.051 Uiso 1 1 calc R U . . .
C70 C 0.64808(14) 0.5009(3) 0.41771(13) 0.0365(7) Uani 1 1 d . . . . .
C71 C 0.62457(16) 0.4342(3) 0.38274(14) 0.0388(7) Uani 1 1 d . . . . .
C72 C 0.60030(15) 0.3563(2) 0.33955(13) 0.0356(6) Uani 1 1 d . . . . .
C73 C 0.64062(16) 0.2820(3) 0.32862(15) 0.0427(7) Uani 1 1 d . . . . .
H73 H 0.683615 0.280320 0.352074 0.051 Uiso 1 1 calc R U . . .
C74 C 0.61976(16) 0.2113(3) 0.28485(16) 0.0455(8) Uani 1 1 d . . . . .
H74 H 0.648301 0.161893 0.278418 0.055 Uiso 1 1 calc R U . . .
C75 C 0.55688(16) 0.2119(3) 0.24997(14) 0.0397(7) Uani 1 1 d . . . . .
C76 C 0.51509(15) 0.2820(3) 0.26117(14) 0.0394(7) Uani 1 1 d . . . . .
H76 H 0.471851 0.281793 0.238329 0.047 Uiso 1 1 calc R U . . .
C77 C 0.53655(15) 0.3515(3) 0.30544(13) 0.0380(7) Uani 1 1 d . . . . .
H77 H 0.507327 0.397765 0.313172 0.046 Uiso 1 1 calc R U . . .
C78 C 0.47851(19) 0.1450(3) 0.16787(16) 0.0519(9) Uani 1 1 d . . . . .
H78A H 0.448350 0.131695 0.187362 0.078 Uiso 1 1 calc R U . . .
H78B H 0.473287 0.091425 0.138650 0.078 Uiso 1 1 calc R U . . .
H78C H 0.470879 0.215171 0.150561 0.078 Uiso 1 1 calc R U . . .
Cl1A Cl 0.67676(10) 0.17005(15) 0.47758(10) 0.0858(5) Uani 0.701(2) 1 d D U P A
1
Cl2A Cl 0.77330(15) 0.3262(3) 0.50491(15) 0.1318(8) Uani 0.701(2) 1 d D U P A 1
C79A C 0.6977(4) 0.2909(7) 0.5100(5) 0.1071(8) Uani 0.701(2) 1 d D U P A 1
H79A H 0.700645 0.286347 0.549902 0.129 Uiso 0.701(2) 1 calc R U P A 1
H79B H 0.665668 0.344762 0.491126 0.129 Uiso 0.701(2) 1 calc R U P A 1
Cl1B Cl 0.7552(2) 0.2763(4) 0.5847(2) 0.0858(5) Uani 0.299(2) 1 d D U P A 2
Cl2B Cl 0.7848(4) 0.2405(6) 0.4885(3) 0.1318(8) Uani 0.299(2) 1 d D U P A 2
C79B C 0.7221(7) 0.287(2) 0.5107(5) 0.1071(8) Uani 0.299(2) 1 d D U P A 2
H79C H 0.710970 0.360821 0.498870 0.129 Uiso 0.299(2) 1 calc R U P A 2
H79D H 0.684177 0.241949 0.495614 0.129 Uiso 0.299(2) 1 calc R U P 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'
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'
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
7 7 1 0.0815
12 0 3 0.0545
-12 0 -3 0.0545
2 4 -14 0.1329
0 -2 15 0.0995
-7 -7 -1 0.0815
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
C70 Cu1 C1 172.11(13) . . ?
C75 O13 C78 116.8(3) . . ?
C1 N2 C2 111.3(2) . . ?
C1 N2 C4 122.5(2) . . ?
C2 N2 C4 126.1(2) . . ?
C1 N3 C3 111.7(2) . . ?
C1 N3 C37 123.9(2) . . ?
C3 N3 C37 124.4(2) . . ?
N2 C1 Cu1 126.3(2) . . ?
N3 C1 Cu1 129.9(2) . . ?
N3 C1 N2 103.6(2) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N3 C3 H3 126.7 . . ?
C2 C3 N3 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N2 118.5(3) . . ?
C5 C4 C9 122.7(3) . . ?
C9 C4 N2 118.7(3) . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 C10 121.4(3) . . ?
C6 C5 C10 120.5(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 C23 121.2(3) . . ?
C8 C7 C23 120.2(3) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 117.1(3) . . ?
C4 C9 C24 122.6(3) . . ?
C8 C9 C24 120.3(3) . . ?
C5 C10 H10 106.5 . . ?
C11 C10 C5 110.9(3) . . ?
C11 C10 H10 106.5 . . ?
C11 C10 C17 114.2(2) . . ?
C17 C10 C5 111.8(3) . . ?
C17 C10 H10 106.5 . . ?
C12 C11 C10 122.7(3) . . ?
C16 C11 C10 119.5(3) . . ?
C16 C11 C12 117.8(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C10 122.8(3) . . ?
C18 C17 C22 118.5(3) . . ?
C22 C17 C10 118.7(3) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
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 106.7 . . ?
C9 C24 C25 114.5(3) . . ?
C9 C24 C31 110.7(2) . . ?
C25 C24 H24 106.7 . . ?
C31 C24 H24 106.7 . . ?
C31 C24 C25 111.2(2) . . ?
C26 C25 C24 124.3(3) . . ?
C26 C25 C30 118.4(3) . . ?
C30 C25 C24 117.3(3) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C24 122.7(3) . . ?
C32 C31 C36 119.0(3) . . ?
C36 C31 C24 118.3(3) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 N3 118.9(3) . . ?
C38 C37 C42 122.1(3) . . ?
C42 C37 N3 118.9(3) . . ?
C37 C38 C43 121.7(3) . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 C43 120.4(3) . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7(3) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C56 121.1(3) . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 C56 120.4(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C57 121.7(3) . . ?
C41 C42 C37 117.7(3) . . ?
C41 C42 C57 120.5(3) . . ?
C38 C43 H43 105.7 . . ?
C38 C43 C50 110.8(2) . . ?
C44 C43 C38 114.5(2) . . ?
C44 C43 H43 105.7 . . ?
C44 C43 C50 113.7(3) . . ?
C50 C43 H43 105.7 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 C49 117.9(3) . . ?
C49 C44 C43 122.6(3) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(4) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.5 . . ?
C48 C49 C44 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C51 C50 C43 123.4(3) . . ?
C51 C50 C55 117.9(3) . . ?
C55 C50 C43 118.6(3) . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.4(3) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(3) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.5(3) . . ?
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 106.2 . . ?
C58 C57 C42 109.6(3) . . ?
C58 C57 H57 106.2 . . ?
C58 C57 C64 113.5(3) . . ?
C64 C57 C42 114.6(3) . . ?
C64 C57 H57 106.2 . . ?
C59 C58 C57 119.4(3) . . ?
C63 C58 C57 122.2(3) . . ?
C63 C58 C59 118.4(3) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 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 120.0 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.3(3) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.5(3) . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C57 123.2(3) . . ?
C65 C64 C69 118.1(3) . . ?
C69 C64 C57 118.7(3) . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(4) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.9(4) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(4) . . ?
C68 C67 H67 120.4 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0(4) . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 119.3 . . ?
C68 C69 C64 121.3(3) . . ?
C68 C69 H69 119.3 . . ?
C71 C70 Cu1 165.5(3) . . ?
C70 C71 C72 175.8(4) . . ?
C73 C72 C71 120.4(3) . . ?
C73 C72 C77 116.6(3) . . ?
C77 C72 C71 122.9(3) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 C72 121.9(3) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.1(3) . . ?
C75 C74 H74 119.9 . . ?
O13 C75 C74 115.5(3) . . ?
O13 C75 C76 125.2(3) . . ?
C76 C75 C74 119.3(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.8(3) . . ?
C77 C76 H76 120.1 . . ?
C72 C77 H77 119.0 . . ?
C76 C77 C72 122.1(3) . . ?
C76 C77 H77 119.0 . . ?
O13 C78 H78A 109.5 . . ?
O13 C78 H78B 109.5 . . ?
O13 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Cl1A C79A Cl2A 107.4(5) . . ?
Cl1A C79A H79A 110.2 . . ?
Cl1A C79A H79B 110.2 . . ?
Cl2A C79A H79A 110.2 . . ?
Cl2A C79A H79B 110.2 . . ?
H79A C79A H79B 108.5 . . ?
Cl1B C79B Cl2B 102.3(7) . . ?
Cl1B C79B H79C 111.3 . . ?
Cl1B C79B H79D 111.3 . . ?
Cl2B C79B H79C 111.3 . . ?
Cl2B C79B H79D 111.3 . . ?
H79C C79B H79D 109.2 . . ?
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 C1 1.891(3) . ?
Cu1 C70 1.869(3) . ?
O13 C75 1.363(4) . ?
O13 C78 1.431(5) . ?
N2 C1 1.371(4) . ?
N2 C2 1.382(4) . ?
N2 C4 1.445(4) . ?
N3 C1 1.355(4) . ?
N3 C3 1.389(4) . ?
N3 C37 1.448(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C9 1.394(4) . ?
C5 C6 1.396(4) . ?
C5 C10 1.534(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(4) . ?
C7 C8 1.391(4) . ?
C7 C23 1.506(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(4) . ?
C9 C24 1.515(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.522(5) . ?
C10 C17 1.531(4) . ?
C11 C12 1.393(5) . ?
C11 C16 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 C22 1.393(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.541(4) . ?
C24 C31 1.524(4) . ?
C25 C26 1.384(5) . ?
C25 C30 1.398(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 C36 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C42 1.399(4) . ?
C38 C39 1.390(4) . ?
C38 C43 1.529(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C40 C41 1.388(4) . ?
C40 C56 1.509(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(4) . ?
C42 C57 1.530(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.524(4) . ?
C43 C50 1.530(4) . ?
C44 C45 1.375(5) . ?
C44 C49 1.398(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(4) . ?
C50 C55 1.395(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(5) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.524(4) . ?
C57 C64 1.524(4) . ?
C58 C59 1.397(5) . ?
C58 C63 1.396(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.374(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(5) . ?
C64 C69 1.389(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.401(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.366(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.208(5) . ?
C71 C72 1.435(4) . ?
C72 C73 1.399(5) . ?
C72 C77 1.405(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(5) . ?
C75 C76 1.391(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.377(5) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
Cl1A C79A 1.724(8) . ?
Cl2A C79A 1.810(7) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
Cl1B C79B 1.768(10) . ?
Cl2B C79B 1.787(10) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
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
O13 C75 C76 C77 -179.7(3) . . . . ?
N2 C2 C3 N3 -0.4(3) . . . . ?
N2 C4 C5 C6 -178.3(3) . . . . ?
N2 C4 C5 C10 4.3(4) . . . . ?
N2 C4 C9 C8 178.2(2) . . . . ?
N2 C4 C9 C24 0.4(4) . . . . ?
N3 C37 C38 C39 179.0(3) . . . . ?
N3 C37 C38 C43 -4.0(4) . . . . ?
N3 C37 C42 C41 -176.8(3) . . . . ?
N3 C37 C42 C57 5.9(4) . . . . ?
C1 N2 C2 C3 0.6(4) . . . . ?
C1 N2 C4 C5 85.9(3) . . . . ?
C1 N2 C4 C9 -91.7(3) . . . . ?
C1 N3 C3 C2 0.2(4) . . . . ?
C1 N3 C37 C38 87.1(4) . . . . ?
C1 N3 C37 C42 -92.0(4) . . . . ?
C2 N2 C1 Cu1 175.4(2) . . . . ?
C2 N2 C1 N3 -0.4(3) . . . . ?
C2 N2 C4 C5 -91.6(4) . . . . ?
C2 N2 C4 C9 90.8(4) . . . . ?
C3 N3 C1 Cu1 -175.4(2) . . . . ?
C3 N3 C1 N2 0.1(3) . . . . ?
C3 N3 C37 C38 -94.9(4) . . . . ?
C3 N3 C37 C42 85.9(4) . . . . ?
C4 N2 C1 Cu1 -2.4(4) . . . . ?
C4 N2 C1 N3 -178.2(2) . . . . ?
C4 N2 C2 C3 178.3(3) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C4 C5 C10 C11 88.0(3) . . . . ?
C4 C5 C10 C17 -143.3(3) . . . . ?
C4 C9 C24 C25 -110.9(3) . . . . ?
C4 C9 C24 C31 122.4(3) . . . . ?
C5 C4 C9 C8 0.7(4) . . . . ?
C5 C4 C9 C24 -177.0(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C5 C6 C7 C23 179.5(3) . . . . ?
C5 C10 C11 C12 38.7(4) . . . . ?
C5 C10 C11 C16 -142.3(3) . . . . ?
C5 C10 C17 C18 -109.7(3) . . . . ?
C5 C10 C17 C22 71.6(3) . . . . ?
C6 C5 C10 C11 -89.3(3) . . . . ?
C6 C5 C10 C17 39.4(4) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 C24 177.9(3) . . . . ?
C8 C9 C24 C25 71.4(4) . . . . ?
C8 C9 C24 C31 -55.2(4) . . . . ?
C9 C4 C5 C6 -0.8(4) . . . . ?
C9 C4 C5 C10 -178.2(3) . . . . ?
C9 C24 C25 C26 -17.2(5) . . . . ?
C9 C24 C25 C30 166.8(3) . . . . ?
C9 C24 C31 C32 90.4(3) . . . . ?
C9 C24 C31 C36 -88.7(3) . . . . ?
C10 C5 C6 C7 177.6(3) . . . . ?
C10 C11 C12 C13 178.9(3) . . . . ?
C10 C11 C16 C15 -179.5(4) . . . . ?
C10 C17 C18 C19 -178.0(3) . . . . ?
C10 C17 C22 C21 177.8(3) . . . . ?
C11 C10 C17 C18 17.3(4) . . . . ?
C11 C10 C17 C22 -161.4(3) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C11 0.2(7) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C17 C10 C11 C12 -88.7(4) . . . . ?
C17 C10 C11 C16 90.3(4) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C17 C22 C21 -0.9(5) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C17 0.3(6) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C23 C7 C8 C9 -179.6(3) . . . . ?
C24 C25 C26 C27 -176.0(4) . . . . ?
C24 C25 C30 C29 178.8(3) . . . . ?
C24 C31 C32 C33 -178.6(3) . . . . ?
C24 C31 C36 C35 179.0(3) . . . . ?
C25 C24 C31 C32 -38.0(4) . . . . ?
C25 C24 C31 C36 142.9(3) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C26 C25 C30 C29 2.5(5) . . . . ?
C26 C27 C28 C29 -0.9(8) . . . . ?
C27 C28 C29 C30 3.3(7) . . . . ?
C28 C29 C30 C25 -4.2(6) . . . . ?
C30 C25 C26 C27 -0.1(6) . . . . ?
C31 C24 C25 C26 109.2(4) . . . . ?
C31 C24 C25 C30 -66.8(4) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
C37 N3 C1 Cu1 2.7(4) . . . . ?
C37 N3 C1 N2 178.3(2) . . . . ?
C37 N3 C3 C2 -178.0(3) . . . . ?
C37 C38 C39 C40 -1.8(5) . . . . ?
C37 C38 C43 C44 103.7(3) . . . . ?
C37 C38 C43 C50 -126.1(3) . . . . ?
C37 C42 C57 C58 128.8(3) . . . . ?
C37 C42 C57 C64 -102.3(3) . . . . ?
C38 C37 C42 C41 4.1(4) . . . . ?
C38 C37 C42 C57 -173.2(3) . . . . ?
C38 C39 C40 C41 3.1(5) . . . . ?
C38 C39 C40 C56 -177.9(3) . . . . ?
C38 C43 C44 C45 -130.2(3) . . . . ?
C38 C43 C44 C49 53.2(4) . . . . ?
C38 C43 C50 C51 -133.6(3) . . . . ?
C38 C43 C50 C55 49.8(3) . . . . ?
C39 C38 C43 C44 -79.5(4) . . . . ?
C39 C38 C43 C50 50.7(4) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C40 C41 C42 C37 -2.7(5) . . . . ?
C40 C41 C42 C57 174.5(3) . . . . ?
C41 C42 C57 C58 -48.4(4) . . . . ?
C41 C42 C57 C64 80.5(4) . . . . ?
C42 C37 C38 C39 -1.9(4) . . . . ?
C42 C37 C38 C43 175.1(3) . . . . ?
C42 C57 C58 C59 -87.6(3) . . . . ?
C42 C57 C58 C63 90.3(3) . . . . ?
C42 C57 C64 C65 6.8(4) . . . . ?
C42 C57 C64 C69 -176.4(3) . . . . ?
C43 C38 C39 C40 -178.8(3) . . . . ?
C43 C44 C45 C46 -175.3(4) . . . . ?
C43 C44 C49 C48 175.0(4) . . . . ?
C43 C50 C51 C52 -176.6(3) . . . . ?
C43 C50 C55 C54 176.2(3) . . . . ?
C44 C43 C50 C51 -3.0(4) . . . . ?
C44 C43 C50 C55 -179.7(3) . . . . ?
C44 C45 C46 C47 -0.3(7) . . . . ?
C45 C44 C49 C48 -1.6(6) . . . . ?
C45 C46 C47 C48 -0.6(7) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C47 C48 C49 C44 0.7(7) . . . . ?
C49 C44 C45 C46 1.4(6) . . . . ?
C50 C43 C44 C45 101.0(4) . . . . ?
C50 C43 C44 C49 -75.5(4) . . . . ?
C50 C51 C52 C53 0.6(5) . . . . ?
C51 C50 C55 C54 -0.6(4) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
C52 C53 C54 C55 0.1(5) . . . . ?
C53 C54 C55 C50 0.5(5) . . . . ?
C55 C50 C51 C52 0.1(5) . . . . ?
C56 C40 C41 C42 -179.7(3) . . . . ?
C57 C58 C59 C60 177.8(3) . . . . ?
C57 C58 C63 C62 -178.0(3) . . . . ?
C57 C64 C65 C66 176.5(3) . . . . ?
C57 C64 C69 C68 -176.0(3) . . . . ?
C58 C57 C64 C65 133.8(3) . . . . ?
C58 C57 C64 C69 -49.5(4) . . . . ?
C58 C59 C60 C61 0.3(6) . . . . ?
C59 C58 C63 C62 -0.1(5) . . . . ?
C59 C60 C61 C62 -0.3(6) . . . . ?
C60 C61 C62 C63 0.0(5) . . . . ?
C61 C62 C63 C58 0.2(5) . . . . ?
C63 C58 C59 C60 -0.2(5) . . . . ?
C64 C57 C58 C59 142.9(3) . . . . ?
C64 C57 C58 C63 -39.2(4) . . . . ?
C64 C65 C66 C67 -0.3(6) . . . . ?
C65 C64 C69 C68 0.9(5) . . . . ?
C65 C66 C67 C68 0.1(6) . . . . ?
C66 C67 C68 C69 0.5(6) . . . . ?
C67 C68 C69 C64 -1.0(5) . . . . ?
C69 C64 C65 C66 -0.3(5) . . . . ?
C71 C72 C73 C74 -175.1(3) . . . . ?
C71 C72 C77 C76 174.4(3) . . . . ?
C72 C73 C74 C75 -0.2(6) . . . . ?
C73 C72 C77 C76 -4.0(5) . . . . ?
C73 C74 C75 O13 178.9(3) . . . . ?
C73 C74 C75 C76 -2.4(6) . . . . ?
C74 C75 C76 C77 1.8(5) . . . . ?
C75 C76 C77 C72 1.5(5) . . . . ?
C77 C72 C73 C74 3.3(5) . . . . ?
C78 O13 C75 C74 -174.6(3) . . . . ?
C78 O13 C75 C76 6.8(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.782 0.250 458.5 124.7 '2 ?'
2 0.000 -0.793 0.750 458.5 124.8 '2 ?'
