#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:34:52 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708899.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_7708899
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         'C81 H69 Cu N2'
_chemical_formula_sum            'C81 H69 Cu N2'
_chemical_formula_weight         1133.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-26
_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                 98.8594(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9882(3)
_cell_length_b                   11.02969(12)
_cell_length_c                   41.6797(4)
_cell_measurement_reflns_used    24042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6430
_cell_measurement_theta_min      3.2850
_cell_volume                     12258.8(2)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    7.50    --  -41.68 -57.00 -30.00  101
  2  ω    -30.00  70.00   1.00    7.50    --   41.68 -57.00  90.00  100
  3  ω    103.00 178.00   1.00   20.00    --  106.01  77.00  60.00   75
  4  ω     33.00 132.00   1.00   20.00    --  106.01 -45.00 -30.00   99
  5  ω     97.00 178.00   1.00   20.00    --  106.01 125.00-120.00   81
  6  ω     23.00 107.00   1.00   20.00    --  106.01 -94.00 -30.00   84
  7  ω    103.00 178.00   1.00   20.00    --  106.01  77.00 -30.00   75
  8  ω     33.00 112.00   1.00   20.00    --  106.01-125.00  90.00   79
  9  ω    103.00 178.00   1.00   20.00    --  106.01  77.00 120.00   75
 10  ω   -115.00 -14.00   1.00    7.50    --  -41.68 -57.00  90.00  101
 11  ω   -115.00 -14.00   1.00    7.50    --  -41.68 -57.00-150.00  101
 12  ω     53.00 178.00   1.00   20.00    --  106.01  15.00 -60.00  125
 13  ω     53.00 178.00   1.00   20.00    --  106.01  15.00-180.00  125
 14  ω     23.00 107.00   1.00   20.00    --  106.01 -94.00-180.00   84
 15  ω     77.00 178.00   1.00   20.00    --  106.01  61.00  30.00  101
 16  ω   -115.00 -14.00   1.00    7.50    --  -41.68 -57.00  30.00  101
 17  ω   -107.00 -20.00   1.00    7.50    --  -41.68 153.00-138.00   87
 18  ω     77.00 114.00   1.00   20.00    --  106.01  61.00 -30.00   37
;
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            61000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.936
_diffrn_reflns_theta_min         3.315
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.644
_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    1.229
_exptl_crystal_description       plate
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         12269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+15.1093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10821
_reflns_number_total             12269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03710b2.cif
_cod_data_source_block           27_01
_cod_depositor_comments
'Adding full bibliography for 7708897--7708904.cif.'
_cod_database_code               7708899
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
2.b 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)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C)
;
_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, -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
Cu1 Cu 0.56506(2) 0.81273(2) 0.36512(2) 0.02211(7) Uani 1 1 d . . . . .
N1 N 0.52123(5) 0.71641(11) 0.41940(3) 0.0162(2) Uani 1 1 d . . . . .
N2 N 0.52794(5) 0.57793(11) 0.38442(3) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.53601(6) 0.69811(13) 0.38999(4) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.50465(6) 0.60977(14) 0.43187(4) 0.0191(3) Uani 1 1 d . . . . .
H2 H 0.492813 0.600150 0.452033 0.023 Uiso 1 1 calc R U . . .
C3 C 0.50861(6) 0.52244(14) 0.40975(4) 0.0197(3) Uani 1 1 d . . . . .
H3 H 0.499909 0.439384 0.411204 0.024 Uiso 1 1 calc R U . . .
C4 C 0.52562(6) 0.83142(13) 0.43588(3) 0.0165(3) Uani 1 1 d . . . . .
C5 C 0.48802(6) 0.91797(13) 0.42809(4) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.49329(6) 1.02786(14) 0.44481(4) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.467733 1.087368 0.440234 0.024 Uiso 1 1 calc R U . . .
C7 C 0.53486(6) 1.05295(14) 0.46798(4) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.57234(6) 0.96500(14) 0.47446(4) 0.0192(3) Uani 1 1 d . . . . .
H8 H 0.601162 0.981905 0.489963 0.023 Uiso 1 1 calc R U . . .
C9 C 0.56850(6) 0.85329(14) 0.45876(4) 0.0174(3) Uani 1 1 d . . . . .
C10 C 0.44318(6) 0.89502(14) 0.40169(4) 0.0189(3) Uani 1 1 d . . . . .
H10 H 0.445444 0.808172 0.395184 0.023 Uiso 1 1 calc R U . . .
C11 C 0.44490(6) 0.97001(14) 0.37097(4) 0.0208(3) Uani 1 1 d . . . . .
C12 C 0.48594(7) 1.03931(16) 0.36608(4) 0.0274(4) Uani 1 1 d . . . . .
H12 H 0.513804 1.045894 0.382949 0.033 Uiso 1 1 calc R U . . .
C13 C 0.48691(8) 1.09961(18) 0.33670(5) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.515371 1.146475 0.333698 0.042 Uiso 1 1 calc R U . . .
C14 C 0.44678(8) 1.09124(18) 0.31215(4) 0.0350(4) Uani 1 1 d . . . . .
H14 H 0.447247 1.132964 0.292256 0.042 Uiso 1 1 calc R U . . .
C15 C 0.40570(8) 1.02177(18) 0.31653(4) 0.0348(4) Uani 1 1 d . . . . .
H15 H 0.377981 1.015437 0.299549 0.042 Uiso 1 1 calc R U . . .
C16 C 0.40479(7) 0.96119(16) 0.34566(4) 0.0273(4) Uani 1 1 d . . . . .
H16 H 0.376489 0.913195 0.348357 0.033 Uiso 1 1 calc R U . . .
C17 C 0.39437(6) 0.90725(15) 0.41543(4) 0.0218(3) Uani 1 1 d . . . . .
C18 C 0.36960(6) 1.01772(17) 0.41643(4) 0.0269(4) Uani 1 1 d . . . . .
H18 H 0.382341 1.087889 0.407301 0.032 Uiso 1 1 calc R U . . .
C19 C 0.32636(7) 1.0262(2) 0.43068(5) 0.0360(4) Uani 1 1 d . . . . .
H19 H 0.309814 1.101987 0.431290 0.043 Uiso 1 1 calc R U . . .
C20 C 0.30745(7) 0.9245(2) 0.44396(5) 0.0429(5) Uani 1 1 d . . . . .
H20 H 0.278297 0.930733 0.454049 0.052 Uiso 1 1 calc R U . . .
C21 C 0.33091(8) 0.8144(2) 0.44253(5) 0.0435(5) Uani 1 1 d . . . . .
H21 H 0.317561 0.744196 0.451273 0.052 Uiso 1 1 calc R U . . .
C22 C 0.37413(7) 0.80557(18) 0.42830(5) 0.0329(4) Uani 1 1 d . . . . .
H22 H 0.390027 0.729086 0.427364 0.039 Uiso 1 1 calc R U . . .
C23 C 0.54028(7) 1.17336(15) 0.48517(4) 0.0257(3) Uani 1 1 d . . . . .
H23A H 0.561174 1.227247 0.474187 0.039 Uiso 1 1 calc R U . . .
H23B H 0.556102 1.161341 0.507734 0.039 Uiso 1 1 calc R U . . .
H23C H 0.507091 1.209880 0.484790 0.039 Uiso 1 1 calc R U . . .
C24 C 0.60979(6) 0.75783(14) 0.46537(4) 0.0193(3) Uani 1 1 d . . . . .
H24 H 0.603234 0.698897 0.446969 0.023 Uiso 1 1 calc R U . . .
C25 C 0.60651(6) 0.68456(14) 0.49605(4) 0.0197(3) Uani 1 1 d . . . . .
C26 C 0.60184(6) 0.73810(15) 0.52561(4) 0.0240(3) Uani 1 1 d . . . . .
H26 H 0.599668 0.823839 0.527062 0.029 Uiso 1 1 calc R U . . .
C27 C 0.60029(7) 0.66763(16) 0.55310(4) 0.0273(4) Uani 1 1 d . . . . .
H27 H 0.597439 0.705673 0.573183 0.033 Uiso 1 1 calc R U . . .
C28 C 0.60289(6) 0.54231(16) 0.55145(4) 0.0278(4) Uani 1 1 d . . . . .
H28 H 0.602321 0.494461 0.570340 0.033 Uiso 1 1 calc R U . . .
C29 C 0.60630(7) 0.48767(15) 0.52199(5) 0.0296(4) Uani 1 1 d . . . . .
H29 H 0.607433 0.401792 0.520499 0.036 Uiso 1 1 calc R U . . .
C30 C 0.60808(6) 0.55858(15) 0.49449(4) 0.0253(3) Uani 1 1 d . . . . .
H30 H 0.610409 0.520277 0.474360 0.030 Uiso 1 1 calc R U . . .
C31 C 0.66138(6) 0.81245(14) 0.46351(4) 0.0219(3) Uani 1 1 d . . . . .
C32 C 0.69483(6) 0.84992(15) 0.49032(4) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.686114 0.841771 0.511448 0.031 Uiso 1 1 calc R U . . .
C33 C 0.74100(7) 0.89928(17) 0.48658(5) 0.0317(4) Uani 1 1 d . . . . .
H33 H 0.763459 0.924758 0.505179 0.038 Uiso 1 1 calc R U . . .
C34 C 0.75455(7) 0.91168(19) 0.45618(5) 0.0395(5) Uani 1 1 d . . . . .
H34 H 0.786202 0.945102 0.453745 0.047 Uiso 1 1 calc R U . . .
C35 C 0.72153(8) 0.8749(2) 0.42934(5) 0.0477(5) Uani 1 1 d . . . . .
H35 H 0.730483 0.883081 0.408282 0.057 Uiso 1 1 calc R U . . .
C36 C 0.67535(7) 0.8260(2) 0.43292(5) 0.0376(4) Uani 1 1 d . . . . .
H36 H 0.652922 0.801379 0.414213 0.045 Uiso 1 1 calc R U . . .
C37 C 0.53914(6) 0.51500(13) 0.35605(4) 0.0176(3) Uani 1 1 d . . . . .
C38 C 0.58559(6) 0.45732(14) 0.35753(4) 0.0193(3) Uani 1 1 d . . . . .
C39 C 0.59381(6) 0.38883(14) 0.33079(4) 0.0216(3) Uani 1 1 d . . . . .
H39 H 0.624963 0.348185 0.331348 0.026 Uiso 1 1 calc R U . . .
C40 C 0.55776(6) 0.37827(14) 0.30336(4) 0.0217(3) Uani 1 1 d . . . . .
C41 C 0.51352(6) 0.44491(14) 0.30196(4) 0.0218(3) Uani 1 1 d . . . . .
H41 H 0.489812 0.443194 0.282594 0.026 Uiso 1 1 calc R U . . .
C42 C 0.50310(6) 0.51377(13) 0.32808(4) 0.0189(3) Uani 1 1 d . . . . .
C43 C 0.62747(6) 0.47261(15) 0.38609(4) 0.0208(3) Uani 1 1 d . . . . .
H43 H 0.617332 0.540723 0.399522 0.025 Uiso 1 1 calc R U . . .
C44 C 0.67521(6) 0.51395(16) 0.37331(4) 0.0236(3) Uani 1 1 d . . . . .
C45 C 0.67597(7) 0.62948(17) 0.35984(4) 0.0309(4) Uani 1 1 d . . . . .
H45 H 0.647538 0.680723 0.359181 0.037 Uiso 1 1 calc R U . . .
C46 C 0.71768(8) 0.6706(2) 0.34739(5) 0.0389(5) Uani 1 1 d . . . . .
H46 H 0.717842 0.749852 0.338493 0.047 Uiso 1 1 calc R U . . .
C47 C 0.75897(8) 0.5963(2) 0.34793(5) 0.0404(5) Uani 1 1 d . . . . .
H47 H 0.787496 0.623917 0.339233 0.048 Uiso 1 1 calc R U . . .
C48 C 0.75852(7) 0.4825(2) 0.36111(5) 0.0372(4) Uani 1 1 d . . . . .
H48 H 0.787003 0.431512 0.361599 0.045 Uiso 1 1 calc R U . . .
C49 C 0.71674(7) 0.44054(18) 0.37381(4) 0.0297(4) Uani 1 1 d . . . . .
H49 H 0.716898 0.361376 0.382800 0.036 Uiso 1 1 calc R U . . .
C50 C 0.63662(6) 0.36286(15) 0.40841(4) 0.0229(3) Uani 1 1 d . . . . .
C51 C 0.66605(6) 0.37943(18) 0.43866(4) 0.0286(4) Uani 1 1 d . . . . .
H51 H 0.677957 0.458223 0.445020 0.034 Uiso 1 1 calc R U . . .
C52 C 0.67820(7) 0.2822(2) 0.45962(5) 0.0366(4) Uani 1 1 d . . . . .
H52 H 0.697960 0.295058 0.480245 0.044 Uiso 1 1 calc R U . . .
C53 C 0.66161(8) 0.1670(2) 0.45051(5) 0.0407(5) Uani 1 1 d . . . . .
H53 H 0.670319 0.100360 0.464710 0.049 Uiso 1 1 calc R U . . .
C54 C 0.63226(8) 0.14893(19) 0.42062(5) 0.0385(4) Uani 1 1 d . . . . .
H54 H 0.620719 0.069821 0.414300 0.046 Uiso 1 1 calc R U . . .
C55 C 0.61962(7) 0.24678(17) 0.39978(4) 0.0301(4) Uani 1 1 d . . . . .
H55 H 0.599107 0.233865 0.379414 0.036 Uiso 1 1 calc R U . . .
C56 C 0.56732(7) 0.29710(16) 0.27587(4) 0.0287(4) Uani 1 1 d . . . . .
H56A H 0.555025 0.215270 0.279339 0.043 Uiso 1 1 calc R U . . .
H56B H 0.603404 0.293977 0.275087 0.043 Uiso 1 1 calc R U . . .
H56C H 0.549742 0.329273 0.255303 0.043 Uiso 1 1 calc R U . . .
C57 C 0.45443(6) 0.58562(14) 0.32663(4) 0.0200(3) Uani 1 1 d . . . . .
H57 H 0.462535 0.658059 0.340900 0.024 Uiso 1 1 calc R U . . .
C58 C 0.41372(6) 0.51538(15) 0.34054(4) 0.0223(3) Uani 1 1 d . . . . .
C59 C 0.37414(7) 0.58006(18) 0.35025(5) 0.0330(4) Uani 1 1 d . . . . .
H59 H 0.373911 0.666077 0.349036 0.040 Uiso 1 1 calc R U . . .
C60 C 0.33511(8) 0.5202(2) 0.36165(5) 0.0430(5) Uani 1 1 d . . . . .
H60 H 0.308417 0.565284 0.368218 0.052 Uiso 1 1 calc R U . . .
C61 C 0.33498(8) 0.3948(2) 0.36346(5) 0.0410(5) Uani 1 1 d . . . . .
H61 H 0.308115 0.353774 0.371073 0.049 Uiso 1 1 calc R U . . .
C62 C 0.37413(8) 0.32990(18) 0.35415(5) 0.0358(4) Uani 1 1 d . . . . .
H62 H 0.374310 0.243916 0.355496 0.043 Uiso 1 1 calc R U . . .
C63 C 0.41335(7) 0.39000(16) 0.34278(4) 0.0280(4) Uani 1 1 d . . . . .
H63 H 0.440172 0.344552 0.336494 0.034 Uiso 1 1 calc R U . . .
C64 C 0.43597(6) 0.63404(15) 0.29264(4) 0.0227(3) Uani 1 1 d . . . . .
C65 C 0.40362(7) 0.56797(17) 0.26997(4) 0.0285(4) Uani 1 1 d . . . . .
H65 H 0.391281 0.491666 0.275771 0.034 Uiso 1 1 calc R U . . .
C66 C 0.38924(7) 0.6137(2) 0.23864(5) 0.0361(4) Uani 1 1 d . . . . .
H66 H 0.367681 0.567617 0.223056 0.043 Uiso 1 1 calc R U . . .
C67 C 0.40626(8) 0.7256(2) 0.23027(5) 0.0397(5) Uani 1 1 d . . . . .
H67 H 0.396231 0.756630 0.209003 0.048 Uiso 1 1 calc R U . . .
C68 C 0.43776(7) 0.79204(19) 0.25274(5) 0.0393(5) Uani 1 1 d . . . . .
H68 H 0.449295 0.869219 0.246974 0.047 Uiso 1 1 calc R U . . .
C69 C 0.45280(7) 0.74678(17) 0.28388(5) 0.0324(4) Uani 1 1 d . . . . .
H69 H 0.474671 0.793071 0.299238 0.039 Uiso 1 1 calc R U . . .
C70 C 0.60201(7) 0.91951(17) 0.34315(4) 0.0295(4) Uani 1 1 d . . . . .
C71 C 0.62825(7) 0.97978(16) 0.32927(5) 0.0309(4) Uani 1 1 d . . . . .
C72 C 0.65920(7) 1.05517(15) 0.31243(4) 0.0284(4) Uani 1 1 d . . . . .
C73 C 0.69424(8) 1.1339(2) 0.32941(5) 0.0412(5) Uani 1 1 d . . . . .
H73 H 0.698491 1.135693 0.352456 0.049 Uiso 1 1 calc R U . . .
C74 C 0.72285(8) 1.2094(2) 0.31322(5) 0.0414(5) Uani 1 1 d . . . . .
H74 H 0.746409 1.261988 0.325521 0.050 Uiso 1 1 calc R U . . .
C75 C 0.71837(7) 1.21128(15) 0.27940(4) 0.0269(4) Uani 1 1 d . . . . .
C76 C 0.68326(7) 1.13331(16) 0.26267(4) 0.0292(4) Uani 1 1 d . . . . .
H76 H 0.678810 1.132493 0.239614 0.035 Uiso 1 1 calc R U . . .
C77 C 0.65434(7) 1.05621(16) 0.27862(5) 0.0306(4) Uani 1 1 d . . . . .
H77 H 0.630909 1.003433 0.266293 0.037 Uiso 1 1 calc R U . . .
C78 C 0.74826(7) 1.30261(16) 0.26247(4) 0.0296(4) Uani 1 1 d . . . . .
C79 C 0.74946(10) 1.2717(2) 0.22712(5) 0.0451(5) Uani 1 1 d . . . . .
H79A H 0.764289 1.191160 0.225673 0.068 Uiso 1 1 calc R U . . .
H79B H 0.769639 1.332039 0.217682 0.068 Uiso 1 1 calc R U . . .
H79C H 0.715209 1.271927 0.215172 0.068 Uiso 1 1 calc R U . . .
C80 C 0.72267(9) 1.42609(18) 0.26396(6) 0.0449(5) Uani 1 1 d . . . . .
H80A H 0.687995 1.421006 0.252834 0.067 Uiso 1 1 calc R U . . .
H80B H 0.740854 1.487275 0.253310 0.067 Uiso 1 1 calc R U . . .
H80C H 0.722803 1.448959 0.286696 0.067 Uiso 1 1 calc R U . . .
C81 C 0.80213(8) 1.3104(2) 0.27972(5) 0.0443(5) Uani 1 1 d . . . . .
H81A H 0.802498 1.342001 0.301728 0.066 Uiso 1 1 calc R U . . .
H81B H 0.821307 1.364692 0.267640 0.066 Uiso 1 1 calc R U . . .
H81C H 0.817286 1.229440 0.280899 0.066 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 0 -8 0.0283
16 0 8 0.0283
-5 -4 22 0.0740
5 4 -22 0.0740
7 0 -26 0.0230
-7 0 26 0.0230
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 172.54(8) . . ?
C1 N1 C2 111.57(12) . . ?
C1 N1 C4 123.14(12) . . ?
C2 N1 C4 125.18(12) . . ?
C1 N2 C3 111.67(12) . . ?
C1 N2 C37 124.17(13) . . ?
C3 N2 C37 124.15(12) . . ?
N1 C1 Cu1 126.97(11) . . ?
N2 C1 Cu1 129.17(11) . . ?
N2 C1 N1 103.72(13) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.58(13) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.46(13) . . ?
C2 C3 H3 126.8 . . ?
C5 C4 N1 119.27(13) . . ?
C5 C4 C9 122.36(14) . . ?
C9 C4 N1 118.36(13) . . ?
C4 C5 C10 121.48(13) . . ?
C6 C5 C4 117.64(14) . . ?
C6 C5 C10 120.87(14) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.96(14) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 118.59(14) . . ?
C6 C7 C23 120.99(14) . . ?
C8 C7 C23 120.41(14) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.64(14) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C24 120.45(13) . . ?
C8 C9 C4 117.77(14) . . ?
C8 C9 C24 121.77(14) . . ?
C5 C10 H10 106.2 . . ?
C5 C10 C11 112.99(13) . . ?
C11 C10 H10 106.2 . . ?
C17 C10 C5 110.51(12) . . ?
C17 C10 H10 106.2 . . ?
C17 C10 C11 113.99(13) . . ?
C12 C11 C10 123.27(14) . . ?
C12 C11 C16 118.18(15) . . ?
C16 C11 C10 118.38(15) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.97(17) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.11(18) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.66(17) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.30(18) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.76(17) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C10 122.41(15) . . ?
C22 C17 C10 119.22(15) . . ?
C22 C17 C18 118.35(16) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.61(18) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.13(19) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.89(18) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.14(19) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.86(19) . . ?
C17 C22 H22 119.6 . . ?
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 105.8 . . ?
C9 C24 C25 112.41(12) . . ?
C9 C24 C31 111.34(13) . . ?
C25 C24 H24 105.8 . . ?
C25 C24 C31 114.92(13) . . ?
C31 C24 H24 105.8 . . ?
C26 C25 C24 122.87(14) . . ?
C26 C25 C30 118.25(15) . . ?
C30 C25 C24 118.88(14) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.76(15) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.55(16) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.29(16) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.04(16) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.07(16) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C24 124.12(15) . . ?
C32 C31 C36 118.13(16) . . ?
C36 C31 C24 117.75(15) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.64(17) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.74(18) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.10(18) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.42(19) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 120.98(19) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 N2 118.83(13) . . ?
C38 C37 C42 122.39(14) . . ?
C42 C37 N2 118.78(13) . . ?
C37 C38 C43 122.52(14) . . ?
C39 C38 C37 117.63(14) . . ?
C39 C38 C43 119.76(14) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.84(15) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 118.48(14) . . ?
C39 C40 C56 119.74(14) . . ?
C41 C40 C56 121.77(15) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 121.99(15) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C57 120.75(13) . . ?
C41 C42 C37 117.33(14) . . ?
C41 C42 C57 121.92(14) . . ?
C38 C43 H43 106.7 . . ?
C38 C43 C44 108.88(12) . . ?
C38 C43 C50 114.92(13) . . ?
C44 C43 H43 106.7 . . ?
C50 C43 H43 106.7 . . ?
C50 C43 C44 112.44(13) . . ?
C45 C44 C43 118.42(15) . . ?
C49 C44 C43 122.87(16) . . ?
C49 C44 C45 118.69(16) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.86(19) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.00(19) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.53(18) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.84(19) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C48 120.08(18) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C43 117.65(15) . . ?
C55 C50 C43 123.93(15) . . ?
C55 C50 C51 118.33(16) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.88(18) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.14(18) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.74(18) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 120.85(18) . . ?
C50 C55 H55 119.6 . . ?
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 106.4 . . ?
C42 C57 C58 112.69(13) . . ?
C58 C57 H57 106.4 . . ?
C64 C57 C42 112.01(13) . . ?
C64 C57 H57 106.4 . . ?
C64 C57 C58 112.25(13) . . ?
C59 C58 C57 118.53(15) . . ?
C63 C58 C57 122.95(15) . . ?
C63 C58 C59 118.47(16) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.74(19) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.16(19) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.61(18) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.22(19) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 120.78(17) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C57 121.96(15) . . ?
C65 C64 C69 119.10(16) . . ?
C69 C64 C57 118.93(16) . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.05(18) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.23(19) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 119.95(18) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.32(18) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 H69 119.8 . . ?
C68 C69 C64 120.34(19) . . ?
C68 C69 H69 119.8 . . ?
C71 C70 Cu1 174.61(17) . . ?
C70 C71 C72 178.6(2) . . ?
C73 C72 C71 120.87(17) . . ?
C73 C72 C77 117.28(16) . . ?
C77 C72 C71 121.81(17) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.98(18) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 118.9 . . ?
C73 C74 C75 122.29(19) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 C78 120.37(16) . . ?
C76 C75 C74 116.42(16) . . ?
C76 C75 C78 123.04(16) . . ?
C75 C76 H76 119.0 . . ?
C75 C76 C77 122.00(17) . . ?
C77 C76 H76 119.0 . . ?
C72 C77 H77 119.5 . . ?
C76 C77 C72 121.02(17) . . ?
C76 C77 H77 119.5 . . ?
C75 C78 C80 107.08(15) . . ?
C79 C78 C75 113.05(15) . . ?
C79 C78 C80 108.43(17) . . ?
C79 C78 C81 108.04(17) . . ?
C81 C78 C75 110.65(16) . . ?
C81 C78 C80 109.54(17) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 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 C1 1.8809(15) . ?
Cu1 C70 1.8711(18) . ?
N1 C1 1.3613(19) . ?
N1 C2 1.3876(19) . ?
N1 C4 1.4387(18) . ?
N2 C1 1.3575(19) . ?
N2 C3 1.3896(19) . ?
N2 C37 1.4424(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 C9 1.403(2) . ?
C5 C6 1.394(2) . ?
C5 C10 1.526(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(2) . ?
C7 C8 1.397(2) . ?
C7 C23 1.505(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C9 C24 1.527(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.531(2) . ?
C10 C17 1.521(2) . ?
C11 C12 1.386(2) . ?
C11 C16 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(2) . ?
C17 C22 1.391(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.527(2) . ?
C24 C31 1.530(2) . ?
C25 C26 1.389(2) . ?
C25 C30 1.392(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(2) . ?
C31 C36 1.392(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(2) . ?
C37 C42 1.399(2) . ?
C38 C39 1.392(2) . ?
C38 C43 1.519(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(2) . ?
C40 C41 1.396(2) . ?
C40 C56 1.507(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(2) . ?
C42 C57 1.527(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.537(2) . ?
C43 C50 1.524(2) . ?
C44 C45 1.394(3) . ?
C44 C49 1.380(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(2) . ?
C50 C55 1.389(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(3) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.530(2) . ?
C57 C64 1.524(2) . ?
C58 C59 1.395(2) . ?
C58 C63 1.386(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(2) . ?
C64 C69 1.392(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.380(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.376(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.185(3) . ?
C71 C72 1.436(2) . ?
C72 C73 1.394(3) . ?
C72 C77 1.395(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.380(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.397(3) . ?
C75 C76 1.386(3) . ?
C75 C78 1.529(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.391(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.518(3) . ?
C78 C80 1.533(3) . ?
C78 C81 1.522(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 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
N1 C2 C3 N2 0.48(17) . . . . ?
N1 C4 C5 C6 179.32(13) . . . . ?
N1 C4 C5 C10 -2.0(2) . . . . ?
N1 C4 C9 C8 179.83(13) . . . . ?
N1 C4 C9 C24 1.2(2) . . . . ?
N2 C37 C38 C39 174.75(13) . . . . ?
N2 C37 C38 C43 -8.6(2) . . . . ?
N2 C37 C42 C41 -175.37(13) . . . . ?
N2 C37 C42 C57 4.6(2) . . . . ?
C1 N1 C2 C3 -0.53(18) . . . . ?
C1 N1 C4 C5 84.36(18) . . . . ?
C1 N1 C4 C9 -94.10(17) . . . . ?
C1 N2 C3 C2 -0.28(18) . . . . ?
C1 N2 C37 C38 93.69(18) . . . . ?
C1 N2 C37 C42 -86.39(19) . . . . ?
C2 N1 C1 Cu1 -175.69(11) . . . . ?
C2 N1 C1 N2 0.35(17) . . . . ?
C2 N1 C4 C5 -99.74(18) . . . . ?
C2 N1 C4 C9 81.80(19) . . . . ?
C3 N2 C1 Cu1 175.88(12) . . . . ?
C3 N2 C1 N1 -0.04(17) . . . . ?
C3 N2 C37 C38 -84.81(19) . . . . ?
C3 N2 C37 C42 95.12(18) . . . . ?
C4 N1 C1 Cu1 0.7(2) . . . . ?
C4 N1 C1 N2 176.75(13) . . . . ?
C4 N1 C2 C3 -176.85(14) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
C4 C5 C10 C11 -108.25(16) . . . . ?
C4 C5 C10 C17 122.68(15) . . . . ?
C4 C9 C24 C25 -99.92(16) . . . . ?
C4 C9 C24 C31 129.51(15) . . . . ?
C5 C4 C9 C8 1.4(2) . . . . ?
C5 C4 C9 C24 -177.22(14) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C5 C6 C7 C23 178.60(15) . . . . ?
C5 C10 C11 C12 7.9(2) . . . . ?
C5 C10 C11 C16 -177.06(14) . . . . ?
C5 C10 C17 C18 88.29(18) . . . . ?
C5 C10 C17 C22 -89.98(18) . . . . ?
C6 C5 C10 C11 70.34(18) . . . . ?
C6 C5 C10 C17 -58.72(18) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C4 0.3(2) . . . . ?
C7 C8 C9 C24 178.96(14) . . . . ?
C8 C9 C24 C25 81.50(18) . . . . ?
C8 C9 C24 C31 -49.06(19) . . . . ?
C9 C4 C5 C6 -2.3(2) . . . . ?
C9 C4 C5 C10 176.36(13) . . . . ?
C9 C24 C25 C26 -49.6(2) . . . . ?
C9 C24 C25 C30 130.19(15) . . . . ?
C9 C24 C31 C32 97.60(18) . . . . ?
C9 C24 C31 C36 -81.95(19) . . . . ?
C10 C5 C6 C7 -177.21(14) . . . . ?
C10 C11 C12 C13 175.67(16) . . . . ?
C10 C11 C16 C15 -176.28(16) . . . . ?
C10 C17 C18 C19 -176.76(15) . . . . ?
C10 C17 C22 C21 176.81(17) . . . . ?
C11 C10 C17 C18 -40.2(2) . . . . ?
C11 C10 C17 C22 141.49(16) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
C17 C10 C11 C12 135.11(16) . . . . ?
C17 C10 C11 C16 -49.81(19) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C17 C22 C21 -1.5(3) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C22 C17 C18 C19 1.5(2) . . . . ?
C23 C7 C8 C9 -179.52(14) . . . . ?
C24 C25 C26 C27 -178.33(15) . . . . ?
C24 C25 C30 C29 178.62(15) . . . . ?
C24 C31 C32 C33 -179.69(15) . . . . ?
C24 C31 C36 C35 179.96(19) . . . . ?
C25 C24 C31 C32 -31.6(2) . . . . ?
C25 C24 C31 C36 148.80(16) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C25 C30 C29 -1.6(3) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 C25 0.0(3) . . . . ?
C30 C25 C26 C27 1.9(2) . . . . ?
C31 C24 C25 C26 79.15(19) . . . . ?
C31 C24 C25 C30 -101.09(17) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C31 C36 C35 0.4(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C36 C31 C32 C33 -0.1(3) . . . . ?
C37 N2 C1 Cu1 -2.8(2) . . . . ?
C37 N2 C1 N1 -178.70(13) . . . . ?
C37 N2 C3 C2 178.38(14) . . . . ?
C37 C38 C39 C40 0.6(2) . . . . ?
C37 C38 C43 C44 -126.03(16) . . . . ?
C37 C38 C43 C50 106.84(17) . . . . ?
C37 C42 C57 C58 -85.62(17) . . . . ?
C37 C42 C57 C64 146.66(15) . . . . ?
C38 C37 C42 C41 4.6(2) . . . . ?
C38 C37 C42 C57 -175.45(14) . . . . ?
C38 C39 C40 C41 4.2(2) . . . . ?
C38 C39 C40 C56 -176.40(15) . . . . ?
C38 C43 C44 C45 67.93(19) . . . . ?
C38 C43 C44 C49 -110.28(17) . . . . ?
C38 C43 C50 C51 -165.74(14) . . . . ?
C38 C43 C50 C55 17.7(2) . . . . ?
C39 C38 C43 C44 50.51(19) . . . . ?
C39 C38 C43 C50 -76.62(18) . . . . ?
C39 C40 C41 C42 -4.9(2) . . . . ?
C40 C41 C42 C37 0.6(2) . . . . ?
C40 C41 C42 C57 -179.37(15) . . . . ?
C41 C42 C57 C58 94.38(18) . . . . ?
C41 C42 C57 C64 -33.3(2) . . . . ?
C42 C37 C38 C39 -5.2(2) . . . . ?
C42 C37 C38 C43 171.43(14) . . . . ?
C42 C57 C58 C59 160.02(15) . . . . ?
C42 C57 C58 C63 -22.5(2) . . . . ?
C42 C57 C64 C65 90.20(18) . . . . ?
C42 C57 C64 C69 -88.53(18) . . . . ?
C43 C38 C39 C40 -176.08(15) . . . . ?
C43 C44 C45 C46 -178.79(16) . . . . ?
C43 C44 C49 C48 178.46(16) . . . . ?
C43 C50 C51 C52 -176.58(15) . . . . ?
C43 C50 C55 C54 175.60(17) . . . . ?
C44 C43 C50 C51 68.96(19) . . . . ?
C44 C43 C50 C55 -107.59(18) . . . . ?
C44 C45 C46 C47 0.7(3) . . . . ?
C45 C44 C49 C48 0.3(3) . . . . ?
C45 C46 C47 C48 -0.6(3) . . . . ?
C46 C47 C48 C49 0.4(3) . . . . ?
C47 C48 C49 C44 -0.2(3) . . . . ?
C49 C44 C45 C46 -0.5(3) . . . . ?
C50 C43 C44 C45 -163.54(15) . . . . ?
C50 C43 C44 C49 18.2(2) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
C51 C50 C55 C54 -0.9(3) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C52 C53 C54 C55 0.1(3) . . . . ?
C53 C54 C55 C50 0.8(3) . . . . ?
C55 C50 C51 C52 0.2(3) . . . . ?
C56 C40 C41 C42 175.75(16) . . . . ?
C57 C58 C59 C60 177.06(17) . . . . ?
C57 C58 C63 C62 -176.79(16) . . . . ?
C57 C64 C65 C66 -177.39(16) . . . . ?
C57 C64 C69 C68 178.19(16) . . . . ?
C58 C57 C64 C65 -37.8(2) . . . . ?
C58 C57 C64 C69 143.52(15) . . . . ?
C58 C59 C60 C61 -0.1(3) . . . . ?
C59 C58 C63 C62 0.6(3) . . . . ?
C59 C60 C61 C62 0.6(3) . . . . ?
C60 C61 C62 C63 -0.4(3) . . . . ?
C61 C62 C63 C58 -0.2(3) . . . . ?
C63 C58 C59 C60 -0.5(3) . . . . ?
C64 C57 C58 C59 -72.39(19) . . . . ?
C64 C57 C58 C63 105.04(18) . . . . ?
C64 C65 C66 C67 -1.3(3) . . . . ?
C65 C64 C69 C68 -0.6(3) . . . . ?
C65 C66 C67 C68 0.4(3) . . . . ?
C66 C67 C68 C69 0.3(3) . . . . ?
C67 C68 C69 C64 -0.3(3) . . . . ?
C69 C64 C65 C66 1.3(3) . . . . ?
C71 C72 C73 C74 -177.8(2) . . . . ?
C71 C72 C77 C76 177.43(17) . . . . ?
C72 C73 C74 C75 0.0(4) . . . . ?
C73 C72 C77 C76 -0.3(3) . . . . ?
C73 C74 C75 C76 0.3(3) . . . . ?
C73 C74 C75 C78 175.8(2) . . . . ?
C74 C75 C76 C77 -0.7(3) . . . . ?
C74 C75 C78 C79 165.2(2) . . . . ?
C74 C75 C78 C80 -75.5(2) . . . . ?
C74 C75 C78 C81 43.9(2) . . . . ?
C75 C76 C77 C72 0.7(3) . . . . ?
C76 C75 C78 C79 -19.7(3) . . . . ?
C76 C75 C78 C80 99.6(2) . . . . ?
C76 C75 C78 C81 -141.03(19) . . . . ?
C77 C72 C73 C74 -0.1(3) . . . . ?
C78 C75 C76 C77 -175.99(17) . . . . ?
