#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:34:52 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708904.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_7708904
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         '2(C77 H60 Cl Cu N2), 3(C H2 Cl2)'
_chemical_formula_sum            'C157 H126 Cl8 Cu2 N4'
_chemical_formula_weight         2479.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-09-22
_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                116.612(2)
_cell_angle_beta                 95.8999(16)
_cell_angle_gamma                99.3117(15)
_cell_formula_units_Z            2
_cell_length_a                   13.3712(2)
_cell_length_b                   22.5974(4)
_cell_length_c                   23.9427(5)
_cell_measurement_reflns_used    33838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.8530
_cell_measurement_theta_min      3.3890
_cell_volume                     6255.5(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                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_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    -66.00  33.00   1.00    2.00    --  -41.68  38.00   0.00   99
  2  ω    -74.00  34.00   1.00    2.00    --  -41.68  77.00  90.00  108
  3  ω   -116.00 -17.00   1.00    2.00    --  -41.68 -38.00-180.00   99
  4  ω      7.00  33.00   1.00    2.00    --   41.68  84.00 175.59   26
  5  ω      8.00  42.00   1.00    2.00    --   41.68  82.00-145.22   34
  6  ω     33.00 132.00   1.00    7.00    --  106.01 -45.00-180.00   99
  7  ω     33.00 112.00   1.00    7.00    --  106.01-125.00 150.00   79
  8  ω     33.00 132.00   1.00    7.00    --  106.01 -45.00 -90.00   99
  9  ω    103.00 178.00   1.00    7.00    --  106.01  77.00-180.00   75
 10  ω    103.00 178.00   1.00    7.00    --  106.01  77.00 -30.00   75
 11  ω    103.00 178.00   1.00    7.00    --  106.01  77.00 -60.00   75
 12  ω    103.00 178.00   1.00    7.00    --  106.01  77.00-150.00   75
 13  ω     78.00 178.00   1.00    7.00    --  106.01  30.00 -90.00  100
 14  ω     26.00 107.00   1.00    7.00    --  106.01-101.00 168.74   81
 15  ω     33.00 116.00   1.00    7.00    --  106.01-130.00 -80.00   83
 16  ω     23.00 107.00   1.00    7.00    --  106.01 -94.00 -90.00   84
 17  ω     23.00 107.00   1.00    7.00    --  106.01 -94.00 -30.00   84
 18  ω     26.00 107.00   1.00    7.00    --  106.01-100.00  51.19   81
 19  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00  30.00  101
 20  ω   -115.00 -68.00   1.00    2.00    --  -41.68-139.00 104.00   47
 21  ω   -116.00 -17.00   1.00    2.00    --  -41.68 -38.00 -90.00   99
 22  ω      9.00  42.00   1.00    2.00    --   41.68  76.00 -26.10   33
 23  ω      9.00  42.00   1.00    2.00    --   41.68  80.00  20.52   33
 24  ω     77.00 178.00   1.00    7.00    --  106.01  61.00  30.00  101
 25  ω     78.00 178.00   1.00    7.00    --  106.01  57.00  -1.55  100
 26  ω     53.00 178.00   1.00    7.00    --  106.01  15.00 150.00  125
 27  ω     76.00 178.00   1.00    7.00    --  106.01  65.00 125.40  102
 28  ω     74.00 178.00   1.00    7.00    --  106.01  73.00 -78.11  104
 29  ω     77.00 178.00   1.00    7.00    --  106.01  61.00-180.00  101
 30  ω     77.00 178.00   1.00    7.00    --  106.01  61.00-150.00  101
 31  ω     74.00 178.00   1.00    7.00    --  106.01  73.00  61.57  104
 32  ω     77.00 178.00   1.00    7.00    --  106.01  61.00 150.00  101
 33  ω     76.00 178.00   1.00    7.00    --  106.01  64.00 -37.72  102
 34  ω    -87.00  -6.00   1.00    2.00    --  -41.68 125.00 150.00   81
 35  ω      7.00  33.00   1.00    2.00    --   41.68  84.00 127.91   26
;
_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      0.0240317000
_diffrn_orient_matrix_UB_12      0.0750349000
_diffrn_orient_matrix_UB_13      0.0517583000
_diffrn_orient_matrix_UB_21      -0.0045350000
_diffrn_orient_matrix_UB_22      0.0224292000
_diffrn_orient_matrix_UB_23      -0.0520417000
_diffrn_orient_matrix_UB_31      -0.1165903000
_diffrn_orient_matrix_UB_32      -0.0041342000
_diffrn_orient_matrix_UB_33      -0.0022123000
_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  0.0578
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            118263
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.991
_diffrn_reflns_theta_min         3.418
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_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    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         24992
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0578
_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)+(0.0968P)²+6.9307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20236
_reflns_number_total             24992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03710b2.cif
_cod_data_source_block           27_02
_cod_depositor_comments
'Adding full bibliography for 7708897--7708904.cif.'
_cod_database_code               7708904
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C157 H126 Cl8 Cu2 N4'
_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
 C157-Cl5A
 1.746 with sigma of 0.01
 C157-Cl6A
 1.746 with sigma of 0.01
 C158-Cl5B
 1.746 with sigma of 0.01
 C158-Cl6B
 1.746 with sigma of 0.01
 C156-Cl3B
 1.746 with sigma of 0.01
 C155-Cl3A
 1.746 with sigma of 0.01
 C155-Cl4A
 1.746 with sigma of 0.01
 C156-Cl4B
 1.746 with sigma of 0.01
 C160-Cl8A
 1.746 with sigma of 0.01
 C160-Cl7A
 1.746 with sigma of 0.01
 C159-Cl8B
 1.746 with sigma of 0.01
 C159-Cl7B
 1.746 with sigma of 0.01
 Cl5A-Cl6A
 2.9 with sigma of 0.02
 Cl5B-Cl6B
 2.9 with sigma of 0.02
 Cl3A-Cl4A
 2.9 with sigma of 0.02
 Cl3B-Cl4B
 2.9 with sigma of 0.02
 Cl8A-Cl7A
 2.9 with sigma of 2
 Cl8B-Cl7B
 2.9 with sigma of 2
3. Rigid bond restraints
 C127, C128, C129, C130, C131, C132
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Cl5B) = Uanis(Cl5A)
Uanis(Cl6B) = Uanis(Cl6A)
Uanis(C158) = Uanis(C157)
Uanis(Cl3A) = Uanis(Cl3B)
Uanis(C155) = Uanis(C156)
Uanis(Cl4B) = Uanis(Cl4A)
Uanis(Cl8A) = Uanis(Cl8B)
Uanis(Cl7A) = Uanis(Cl7B)
Uanis(C159) = Uanis(C160)
5. Others
 Sof(Cl3B)=Sof(Cl4B)=Sof(C156)=Sof(H15c)=Sof(H15d)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C155)=Sof(H15a)=Sof(H15b)=FVAR(1)
 Sof(Cl5A)=Sof(Cl6A)=Sof(C157)=Sof(H15e)=Sof(H15f)=1-FVAR(2)
 Sof(Cl5B)=Sof(Cl6B)=Sof(C158)=Sof(H15g)=Sof(H15h)=FVAR(2)
 Sof(Cl7B)=Sof(Cl8B)=Sof(C159)=Sof(H15i)=Sof(H15j)=1-FVAR(3)
 Sof(Cl7A)=Sof(Cl8A)=Sof(C160)=Sof(H16a)=Sof(H16b)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57), C87(H87), C101(H101), C120(H120),
 C134(H134)
6.b Secondary CH2 refined with riding coordinates:
 C155(H15a,H15b), C156(H15c,H15d), C157(H15e,H15f), C158(H15g,H15h), C159(H15i,
 H15j), C160(H16a,H16b)
6.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), C75(H75), C76(H76), C79(H79), C80(H80), C83(H83),
 C85(H85), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C95(H95), C96(H96),
  C97(H97), C98(H98), C99(H99), C103(H103), C104(H104), C105(H105), C106(H106),
 C107(H107), C109(H109), C110(H110), C111(H111), C112(H112), C113(H113),
 C116(H116), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C136(H136), C137(H137), C138(H138), C139(H139), C140(H140), C142(H142),
 C143(H143), C144(H144), C145(H145), C146(H146), C150(H150), C151(H151),
 C152(H152), C153(H153)
6.d Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C56(H56a,H56b,H56c), C100(H10a,H10b,H10c), C133(H13a,
 H13b,H13c)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.863
_oxdiff_exptl_absorpt_empirical_full_min 0.734
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.54508(3) 0.19639(2) 0.74593(2) 0.02103(10) Uani 1 1 d . . . . .
Cl1 Cl 0.63923(6) 0.01227(4) 0.81710(4) 0.04055(18) Uani 1 1 d . . . . .
N1 N 0.55073(15) 0.27610(10) 0.67887(9) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.52444(15) 0.33504(10) 0.77301(9) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.54433(18) 0.27402(12) 0.73433(11) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.53370(18) 0.33673(12) 0.68260(11) 0.0165(5) Uani 1 1 d . . . . .
H2 H 0.533547 0.349468 0.649785 0.020 Uiso 1 1 calc R U . . .
C3 C 0.51743(18) 0.37400(12) 0.74187(11) 0.0166(5) Uani 1 1 d . . . . .
H3 H 0.503877 0.418123 0.758969 0.020 Uiso 1 1 calc R U . . .
C4 C 0.55846(19) 0.21749(12) 0.62169(11) 0.0157(4) Uani 1 1 d . . . . .
C5 C 0.65602(19) 0.20494(12) 0.61021(11) 0.0168(5) Uani 1 1 d . . . . .
C6 C 0.6588(2) 0.14627(13) 0.55550(13) 0.0222(5) Uani 1 1 d . . . . .
H6 H 0.723832 0.136466 0.547358 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5692(2) 0.10160(14) 0.51243(13) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.4747(2) 0.11660(14) 0.52505(13) 0.0248(5) Uani 1 1 d . . . . .
H8 H 0.413131 0.086704 0.495774 0.030 Uiso 1 1 calc R U . . .
C9 C 0.46735(19) 0.17415(13) 0.57933(12) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.75497(19) 0.25537(12) 0.65586(12) 0.0180(5) Uani 1 1 d . . . . .
H10 H 0.749387 0.261855 0.699472 0.022 Uiso 1 1 calc R U . . .
C11 C 0.84975(19) 0.22663(12) 0.63926(12) 0.0197(5) Uani 1 1 d . . . . .
C12 C 0.8879(2) 0.19383(13) 0.67099(13) 0.0240(5) Uani 1 1 d . . . . .
H12 H 0.858582 0.193275 0.705301 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9684(2) 0.16182(15) 0.65314(15) 0.0301(6) Uani 1 1 d . . . . .
H13 H 0.993648 0.139556 0.675205 0.036 Uiso 1 1 calc R U . . .
C14 C 1.0119(2) 0.16236(14) 0.60323(15) 0.0306(6) Uani 1 1 d . . . . .
H14 H 1.065685 0.139514 0.590271 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9766(2) 0.19632(15) 0.57242(14) 0.0281(6) Uani 1 1 d . . . . .
H15 H 1.007251 0.197615 0.538790 0.034 Uiso 1 1 calc R U . . .
C16 C 0.8960(2) 0.22874(14) 0.59044(13) 0.0233(5) Uani 1 1 d . . . . .
H16 H 0.872706 0.252373 0.569288 0.028 Uiso 1 1 calc R U . . .
C17 C 0.76423(19) 0.32478(12) 0.65830(12) 0.0190(5) Uani 1 1 d . . . . .
C18 C 0.8076(2) 0.38309(14) 0.71609(13) 0.0240(5) Uani 1 1 d . . . . .
H18 H 0.833807 0.378940 0.752259 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8128(2) 0.44741(14) 0.72117(15) 0.0308(6) Uani 1 1 d . . . . .
H19 H 0.841595 0.486837 0.760958 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7765(2) 0.45428(15) 0.66875(16) 0.0315(6) Uani 1 1 d . . . . .
H20 H 0.778932 0.498189 0.672515 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7364(2) 0.39654(15) 0.61064(15) 0.0297(6) Uani 1 1 d . . . . .
H21 H 0.713479 0.400933 0.574079 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7295(2) 0.33195(14) 0.60551(13) 0.0233(5) Uani 1 1 d . . . . .
H22 H 0.700926 0.292628 0.565630 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5762(2) 0.03925(16) 0.45329(16) 0.0383(8) Uani 1 1 d . . . . .
H23A H 0.582998 0.050779 0.418759 0.057 Uiso 1 1 calc R U . . .
H23B H 0.513478 0.003316 0.440475 0.057 Uiso 1 1 calc R U . . .
H23C H 0.636666 0.023196 0.462262 0.057 Uiso 1 1 calc R U . . .
C24 C 0.36276(19) 0.19054(13) 0.59098(12) 0.0200(5) Uani 1 1 d . . . . .
H24 H 0.371615 0.220009 0.637991 0.024 Uiso 1 1 calc R U . . .
C25 C 0.33167(19) 0.23263(13) 0.55990(12) 0.0206(5) Uani 1 1 d . . . . .
C26 C 0.3901(2) 0.25098(15) 0.52290(13) 0.0262(6) Uani 1 1 d . . . . .
H26 H 0.450071 0.233938 0.513197 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3623(2) 0.29386(15) 0.49987(14) 0.0298(6) Uani 1 1 d . . . . .
H27 H 0.404536 0.306922 0.475809 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2737(2) 0.31762(14) 0.51176(14) 0.0300(6) Uani 1 1 d . . . . .
H28 H 0.254829 0.346934 0.496008 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2125(2) 0.29824(15) 0.54689(14) 0.0299(6) Uani 1 1 d . . . . .
H29 H 0.150495 0.313307 0.554347 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2419(2) 0.25684(14) 0.57115(13) 0.0254(5) Uani 1 1 d . . . . .
H30 H 0.200171 0.244671 0.595915 0.031 Uiso 1 1 calc R U . . .
C31 C 0.28183(19) 0.12644(13) 0.57393(12) 0.0207(5) Uani 1 1 d . . . . .
C32 C 0.2228(2) 0.08544(14) 0.51251(13) 0.0252(5) Uani 1 1 d . . . . .
H32 H 0.230036 0.098850 0.480500 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1534(2) 0.02518(15) 0.49773(15) 0.0310(6) Uani 1 1 d . . . . .
H33 H 0.114133 -0.002621 0.455658 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1413(2) 0.00553(16) 0.54445(17) 0.0352(7) Uani 1 1 d . . . . .
H34 H 0.093692 -0.035505 0.534523 0.042 Uiso 1 1 calc R U . . .
C35 C 0.1993(2) 0.04619(18) 0.60556(17) 0.0368(7) Uani 1 1 d . . . . .
H35 H 0.191183 0.032984 0.637630 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2691(2) 0.10607(16) 0.62024(14) 0.0289(6) Uani 1 1 d . . . . .
H36 H 0.308616 0.133460 0.662293 0.035 Uiso 1 1 calc R U . . .
C37 C 0.51626(19) 0.35844(12) 0.83893(11) 0.0154(4) Uani 1 1 d . . . . .
C38 C 0.42157(19) 0.33999(12) 0.85415(11) 0.0165(5) Uani 1 1 d . . . . .
C39 C 0.41853(19) 0.36272(13) 0.91859(12) 0.0190(5) Uani 1 1 d . . . . .
H39 H 0.355495 0.349974 0.929797 0.023 Uiso 1 1 calc R U . . .
C40 C 0.5042(2) 0.40321(13) 0.96673(12) 0.0196(5) Uani 1 1 d . . . . .
C41 C 0.5960(2) 0.42169(13) 0.94964(12) 0.0194(5) Uani 1 1 d . . . . .
H41 H 0.654838 0.450197 0.982244 0.023 Uiso 1 1 calc R U . . .
C42 C 0.60432(19) 0.39966(12) 0.88608(12) 0.0179(5) Uani 1 1 d . . . . .
C43 C 0.32385(19) 0.29840(12) 0.80382(11) 0.0180(5) Uani 1 1 d . . . . .
H43 H 0.345923 0.275136 0.762142 0.022 Uiso 1 1 calc R U . . .
C44 C 0.26672(19) 0.24252(12) 0.81634(12) 0.0191(5) Uani 1 1 d . . . . .
C45 C 0.3041(2) 0.18471(15) 0.80262(14) 0.0306(6) Uani 1 1 d . . . . .
H45 H 0.364622 0.179991 0.784990 0.037 Uiso 1 1 calc R U . . .
C46 C 0.2547(3) 0.13387(16) 0.81417(17) 0.0386(7) Uani 1 1 d . . . . .
H46 H 0.280696 0.094275 0.803765 0.046 Uiso 1 1 calc R U . . .
C47 C 0.1678(3) 0.14036(16) 0.84073(17) 0.0361(7) Uani 1 1 d . . . . .
H47 H 0.133189 0.104947 0.847856 0.043 Uiso 1 1 calc R U . . .
C48 C 0.1311(2) 0.19863(18) 0.85698(18) 0.0379(7) Uani 1 1 d . . . . .
H48 H 0.073210 0.204246 0.877130 0.045 Uiso 1 1 calc R U . . .
C49 C 0.1793(2) 0.24897(15) 0.84377(16) 0.0305(6) Uani 1 1 d . . . . .
H49 H 0.152328 0.288128 0.853514 0.037 Uiso 1 1 calc R U . . .
C50 C 0.25240(19) 0.34202(13) 0.79646(12) 0.0190(5) Uani 1 1 d . . . . .
C51 C 0.1776(2) 0.31317(14) 0.74066(13) 0.0233(5) Uani 1 1 d . . . . .
H51 H 0.176491 0.269159 0.707672 0.028 Uiso 1 1 calc R U . . .
C52 C 0.1049(2) 0.34709(15) 0.73219(14) 0.0272(6) Uani 1 1 d . . . . .
H52 H 0.054440 0.326277 0.693848 0.033 Uiso 1 1 calc R U . . .
C53 C 0.1058(2) 0.41145(15) 0.77968(15) 0.0268(6) Uani 1 1 d . . . . .
H53 H 0.055872 0.434826 0.774115 0.032 Uiso 1 1 calc R U . . .
C54 C 0.1801(2) 0.44162(14) 0.83542(14) 0.0251(5) Uani 1 1 d . . . . .
H54 H 0.181195 0.485896 0.867962 0.030 Uiso 1 1 calc R U . . .
C55 C 0.2535(2) 0.40692(13) 0.84386(12) 0.0215(5) Uani 1 1 d . . . . .
H55 H 0.304184 0.427823 0.882116 0.026 Uiso 1 1 calc R U . . .
C56 C 0.4983(2) 0.42612(15) 1.03549(12) 0.0252(5) Uani 1 1 d . . . . .
H56A H 0.528724 0.397530 1.049974 0.038 Uiso 1 1 calc R U . . .
H56B H 0.425761 0.422100 1.039892 0.038 Uiso 1 1 calc R U . . .
H56C H 0.536439 0.473680 1.061424 0.038 Uiso 1 1 calc R U . . .
C57 C 0.70756(19) 0.41836(13) 0.86898(12) 0.0192(5) Uani 1 1 d . . . . .
H57 H 0.690510 0.408717 0.823621 0.023 Uiso 1 1 calc R U . . .
C58 C 0.7548(2) 0.49438(14) 0.90723(12) 0.0216(5) Uani 1 1 d . . . . .
C59 C 0.7357(2) 0.53635(14) 0.88083(13) 0.0238(5) Uani 1 1 d . . . . .
H59 H 0.697213 0.516424 0.838538 0.029 Uiso 1 1 calc R U . . .
C60 C 0.7717(2) 0.60663(15) 0.91498(15) 0.0296(6) Uani 1 1 d . . . . .
H60 H 0.758413 0.634370 0.896093 0.036 Uiso 1 1 calc R U . . .
C61 C 0.8275(3) 0.63600(15) 0.97714(15) 0.0344(7) Uani 1 1 d . . . . .
H61 H 0.850688 0.684074 1.001440 0.041 Uiso 1 1 calc R U . . .
C62 C 0.8488(2) 0.59488(16) 1.00332(14) 0.0343(7) Uani 1 1 d . . . . .
H62 H 0.887969 0.614929 1.045465 0.041 Uiso 1 1 calc R U . . .
C63 C 0.8138(2) 0.52462(16) 0.96876(13) 0.0290(6) Uani 1 1 d . . . . .
H63 H 0.830215 0.496970 0.987139 0.035 Uiso 1 1 calc R U . . .
C64 C 0.7786(2) 0.37215(14) 0.86967(12) 0.0215(5) Uani 1 1 d . . . . .
C65 C 0.8820(2) 0.38806(16) 0.86546(14) 0.0263(6) Uani 1 1 d . . . . .
H65 H 0.911213 0.431495 0.869821 0.032 Uiso 1 1 calc R U . . .
C66 C 0.9429(2) 0.34079(18) 0.85491(15) 0.0335(7) Uani 1 1 d . . . . .
H66 H 1.012839 0.352011 0.851460 0.040 Uiso 1 1 calc R U . . .
C67 C 0.9021(2) 0.27768(18) 0.84947(17) 0.0356(7) Uani 1 1 d . . . . .
H67 H 0.943405 0.245401 0.841665 0.043 Uiso 1 1 calc R U . . .
C68 C 0.8012(2) 0.26190(17) 0.85541(16) 0.0324(6) Uani 1 1 d . . . . .
H68 H 0.773161 0.218966 0.852472 0.039 Uiso 1 1 calc R U . . .
C69 C 0.7401(2) 0.30899(15) 0.86575(13) 0.0246(5) Uani 1 1 d . . . . .
H69 H 0.670819 0.297772 0.870205 0.030 Uiso 1 1 calc R U . . .
C70 C 0.5224(2) 0.11433(15) 0.75021(15) 0.0300(6) Uani 1 1 d . . . . .
C71 C 0.4929(3) 0.06084(16) 0.74963(15) 0.0316(6) Uani 1 1 d . . . . .
C72 C 0.4530(2) -0.00196(15) 0.74969(15) 0.0306(6) Uani 1 1 d . . . . .
C73 C 0.3508(3) -0.03931(17) 0.71848(17) 0.0375(7) Uani 1 1 d . . . . .
H73 H 0.309134 -0.022922 0.696625 0.045 Uiso 1 1 calc R U . . .
C74 C 0.3102(3) -0.09915(18) 0.71901(18) 0.0424(8) Uani 1 1 d . . . . .
H74 H 0.241403 -0.123767 0.697277 0.051 Uiso 1 1 calc R U . . .
C75 C 0.3696(3) -0.12329(16) 0.75118(18) 0.0396(8) Uani 1 1 d . . . . .
H75 H 0.340722 -0.163924 0.752328 0.048 Uiso 1 1 calc R U . . .
C76 C 0.4701(3) -0.08891(16) 0.78158(17) 0.0369(7) Uani 1 1 d . . . . .
H76 H 0.511048 -0.105840 0.803268 0.044 Uiso 1 1 calc R U . . .
C77 C 0.5111(2) -0.02910(15) 0.78012(15) 0.0304(6) Uani 1 1 d . . . . .
Cu2 Cu 0.15224(3) 0.32649(2) 0.23658(2) 0.02021(10) Uani 1 1 d . . . . .
Cl2 Cl 0.46782(6) 0.51828(4) 0.37903(3) 0.03460(16) Uani 1 1 d . . . . .
N3 N -0.04528(16) 0.29967(10) 0.27347(9) 0.0155(4) Uani 1 1 d . . . . .
N4 N 0.00387(17) 0.20783(10) 0.22340(10) 0.0185(4) Uani 1 1 d . . . . .
C78 C 0.03161(19) 0.27574(12) 0.24339(11) 0.0168(5) Uani 1 1 d . . . . .
C79 C -0.1190(2) 0.24794(12) 0.27165(12) 0.0194(5) Uani 1 1 d . . . . .
H79 H -0.179569 0.252455 0.289249 0.023 Uiso 1 1 calc R U . . .
C80 C -0.0880(2) 0.18968(13) 0.23992(12) 0.0204(5) Uani 1 1 d . . . . .
H80 H -0.122359 0.145192 0.230787 0.024 Uiso 1 1 calc R U . . .
C81 C -0.04393(18) 0.37092(12) 0.30059(11) 0.0155(4) Uani 1 1 d . . . . .
C82 C 0.01783(19) 0.41515(12) 0.36097(11) 0.0168(5) Uani 1 1 d . . . . .
C83 C 0.02530(19) 0.48452(12) 0.38434(11) 0.0173(5) Uani 1 1 d . . . . .
H83 H 0.067476 0.515577 0.424909 0.021 Uiso 1 1 calc R U . . .
C84 C -0.0278(2) 0.50960(12) 0.34953(12) 0.0183(5) Uani 1 1 d . . . . .
C85 C -0.08998(19) 0.46370(12) 0.29002(12) 0.0183(5) Uani 1 1 d . . . . .
H85 H -0.127512 0.480505 0.266681 0.022 Uiso 1 1 calc R U . . .
C86 C -0.09825(19) 0.39378(12) 0.26406(11) 0.0177(5) Uani 1 1 d . . . . .
C87 C 0.07012(19) 0.38497(12) 0.39860(11) 0.0173(5) Uani 1 1 d . . . . .
H87 H 0.102603 0.350240 0.368090 0.021 Uiso 1 1 calc R U . . .
C88 C 0.1578(2) 0.43594(12) 0.45393(12) 0.0187(5) Uani 1 1 d . . . . .
C89 C 0.2516(2) 0.45891(16) 0.44164(13) 0.0292(6) Uani 1 1 d . . . . .
H89 H 0.260261 0.443765 0.398878 0.035 Uiso 1 1 calc R U . . .
C90 C 0.3330(2) 0.50416(18) 0.49189(16) 0.0370(7) Uani 1 1 d . . . . .
H90 H 0.396830 0.519998 0.483247 0.044 Uiso 1 1 calc R U . . .
C91 C 0.3210(2) 0.52609(16) 0.55452(14) 0.0317(6) Uani 1 1 d . . . . .
H91 H 0.376536 0.556840 0.588689 0.038 Uiso 1 1 calc R U . . .
C92 C 0.2288(2) 0.50326(15) 0.56692(13) 0.0283(6) Uani 1 1 d . . . . .
H92 H 0.220499 0.518003 0.609707 0.034 Uiso 1 1 calc R U . . .
C93 C 0.1476(2) 0.45854(13) 0.51683(13) 0.0239(5) Uani 1 1 d . . . . .
H93 H 0.083884 0.443147 0.525842 0.029 Uiso 1 1 calc R U . . .
C94 C -0.0108(2) 0.34606(12) 0.41809(11) 0.0189(5) Uani 1 1 d . . . . .
C95 C 0.0029(2) 0.28648(14) 0.41855(13) 0.0248(5) Uani 1 1 d . . . . .
H95 H 0.064540 0.271706 0.408884 0.030 Uiso 1 1 calc R U . . .
C96 C -0.0723(3) 0.24835(15) 0.43295(14) 0.0323(6) Uani 1 1 d . . . . .
H96 H -0.062187 0.207627 0.432807 0.039 Uiso 1 1 calc R U . . .
C97 C -0.1623(3) 0.26985(16) 0.44756(15) 0.0346(7) Uani 1 1 d . . . . .
H97 H -0.214287 0.243494 0.456786 0.041 Uiso 1 1 calc R U . . .
C98 C -0.1760(2) 0.32957(16) 0.44864(14) 0.0304(6) Uani 1 1 d . . . . .
H98 H -0.236849 0.344815 0.459549 0.036 Uiso 1 1 calc R U . . .
C99 C -0.1008(2) 0.36759(14) 0.43375(12) 0.0236(5) Uani 1 1 d . . . . .
H99 H -0.110981 0.408468 0.434281 0.028 Uiso 1 1 calc R U . . .
C100 C -0.0170(2) 0.58511(13) 0.37512(12) 0.0218(5) Uani 1 1 d . . . . .
H10A H 0.010890 0.608635 0.421085 0.033 Uiso 1 1 calc R U . . .
H10B H -0.084989 0.594017 0.367143 0.033 Uiso 1 1 calc R U . . .
H10C H 0.029981 0.601769 0.353759 0.033 Uiso 1 1 calc R U . . .
C101 C -0.1639(2) 0.34278(12) 0.19880(11) 0.0188(5) Uani 1 1 d . . . . .
H101 H -0.132333 0.302447 0.184143 0.023 Uiso 1 1 calc R U . . .
C102 C -0.2739(2) 0.31628(13) 0.20306(12) 0.0208(5) Uani 1 1 d . . . . .
C103 C -0.3269(2) 0.35583(14) 0.24712(13) 0.0258(6) Uani 1 1 d . . . . .
H103 H -0.294775 0.402085 0.276109 0.031 Uiso 1 1 calc R U . . .
C104 C -0.4266(2) 0.32859(16) 0.24936(16) 0.0329(6) Uani 1 1 d . . . . .
H104 H -0.461699 0.356148 0.279997 0.039 Uiso 1 1 calc R U . . .
C105 C -0.4747(2) 0.26146(17) 0.20707(17) 0.0366(7) Uani 1 1 d . . . . .
H105 H -0.542675 0.242855 0.208616 0.044 Uiso 1 1 calc R U . . .
C106 C -0.4234(3) 0.22167(17) 0.16267(18) 0.0419(8) Uani 1 1 d . . . . .
H106 H -0.456381 0.175705 0.133207 0.050 Uiso 1 1 calc R U . . .
C107 C -0.3233(2) 0.24890(15) 0.16105(16) 0.0334(7) Uani 1 1 d . . . . .
H107 H -0.288162 0.220964 0.130707 0.040 Uiso 1 1 calc R U . . .
C108 C -0.1569(2) 0.36627(12) 0.14817(11) 0.0202(5) Uani 1 1 d . . . . .
C109 C -0.2421(2) 0.35392(14) 0.10270(13) 0.0251(5) Uani 1 1 d . . . . .
H109 H -0.309317 0.336751 0.106478 0.030 Uiso 1 1 calc R U . . .
C110 C -0.2297(2) 0.36652(15) 0.05143(13) 0.0295(6) Uani 1 1 d . . . . .
H110 H -0.288458 0.357124 0.020270 0.035 Uiso 1 1 calc R U . . .
C111 C -0.1321(3) 0.39266(15) 0.04571(13) 0.0312(6) Uani 1 1 d . . . . .
H111 H -0.123768 0.400562 0.010513 0.037 Uiso 1 1 calc R U . . .
C112 C -0.0470(2) 0.40711(15) 0.09198(14) 0.0286(6) Uani 1 1 d . . . . .
H112 H 0.019718 0.426354 0.089209 0.034 Uiso 1 1 calc R U . . .
C113 C -0.0592(2) 0.39346(14) 0.14256(13) 0.0251(5) Uani 1 1 d . . . . .
H113 H -0.000278 0.402774 0.173580 0.030 Uiso 1 1 calc R U . . .
C114 C 0.0666(2) 0.16492(12) 0.18579(12) 0.0192(5) Uani 1 1 d . . . . .
C115 C 0.1560(2) 0.15990(12) 0.21682(12) 0.0212(5) Uani 1 1 d . . . . .
C116 C 0.2233(2) 0.12691(13) 0.17952(13) 0.0245(5) Uani 1 1 d . . . . .
H116 H 0.284391 0.122209 0.199575 0.029 Uiso 1 1 calc R U . . .
C117 C 0.2028(2) 0.10065(13) 0.11336(13) 0.0255(6) Uani 1 1 d . . . . .
C118 C 0.1097(2) 0.10376(13) 0.08415(12) 0.0241(5) Uani 1 1 d . . . . .
H118 H 0.093547 0.083600 0.038986 0.029 Uiso 1 1 calc R U . . .
C119 C 0.0392(2) 0.13569(12) 0.11934(12) 0.0221(5) Uani 1 1 d . . . . .
C120 C 0.1775(2) 0.18741(13) 0.28906(12) 0.0224(5) Uani 1 1 d . . . . .
H120 H 0.145906 0.227660 0.306467 0.027 Uiso 1 1 calc R U . . .
C121 C 0.1211(2) 0.13743(13) 0.30861(12) 0.0224(5) Uani 1 1 d . . . . .
C122 C 0.0505(3) 0.07747(16) 0.26605(15) 0.0380(7) Uani 1 1 d . . . . .
H122 H 0.039537 0.064267 0.221828 0.046 Uiso 1 1 calc R U . . .
C123 C -0.0043(3) 0.0364(2) 0.28688(19) 0.0552(11) Uani 1 1 d . . . . .
H123 H -0.052292 -0.004566 0.256939 0.066 Uiso 1 1 calc R U . . .
C124 C 0.0105(3) 0.0549(2) 0.35126(19) 0.0477(9) Uani 1 1 d . . . . .
H124 H -0.027026 0.026670 0.365495 0.057 Uiso 1 1 calc R U . . .
C125 C 0.0796(3) 0.11413(17) 0.39413(15) 0.0336(6) Uani 1 1 d . . . . .
H125 H 0.089456 0.127277 0.438325 0.040 Uiso 1 1 calc R U . . .
C126 C 0.1354(2) 0.15503(14) 0.37334(13) 0.0247(5) Uani 1 1 d . . . . .
H126 H 0.184024 0.195604 0.403489 0.030 Uiso 1 1 calc R U . . .
C127 C 0.2916(2) 0.21503(17) 0.31837(13) 0.0317(6) Uani 1 1 d . U . . .
C128 C 0.3537(3) 0.1756(2) 0.32630(16) 0.0454(9) Uani 1 1 d . U . . .
H128 H 0.325344 0.129181 0.314149 0.054 Uiso 1 1 calc R U . . .
C129 C 0.4595(3) 0.2043(3) 0.35253(19) 0.0646(13) Uani 1 1 d . U . . .
H129 H 0.503441 0.177569 0.358437 0.078 Uiso 1 1 calc R U . . .
C130 C 0.4991(3) 0.2720(3) 0.36967(19) 0.0679(14) Uani 1 1 d . U . . .
H130 H 0.571102 0.290886 0.386010 0.081 Uiso 1 1 calc R U . . .
C131 C 0.4370(3) 0.3124(3) 0.3637(2) 0.0627(12) Uani 1 1 d . U . . .
H131 H 0.464586 0.359287 0.377583 0.075 Uiso 1 1 calc R U . . .
C132 C 0.3348(3) 0.2836(2) 0.33728(16) 0.0472(9) Uani 1 1 d . U . . .
H132 H 0.291549 0.310712 0.331526 0.057 Uiso 1 1 calc R U . . .
C133 C 0.2813(3) 0.07104(17) 0.07535(14) 0.0338(7) Uani 1 1 d . . . . .
H13A H 0.250671 0.048485 0.029778 0.051 Uiso 1 1 calc R U . . .
H13B H 0.302983 0.037791 0.086733 0.051 Uiso 1 1 calc R U . . .
H13C H 0.341531 0.107522 0.084724 0.051 Uiso 1 1 calc R U . . .
C134 C -0.0649(2) 0.13827(13) 0.08933(12) 0.0232(5) Uani 1 1 d . . . . .
H134 H -0.077821 0.182810 0.119790 0.028 Uiso 1 1 calc R U . . .
C135 C -0.0698(2) 0.13955(13) 0.02641(13) 0.0230(5) Uani 1 1 d . . . . .
C136 C -0.0847(2) 0.08035(14) -0.03123(13) 0.0281(6) Uani 1 1 d . . . . .
H136 H -0.086328 0.038205 -0.031132 0.034 Uiso 1 1 calc R U . . .
C137 C -0.0972(2) 0.08179(16) -0.08892(14) 0.0319(6) Uani 1 1 d . . . . .
H137 H -0.106460 0.040985 -0.127801 0.038 Uiso 1 1 calc R U . . .
C138 C -0.0961(2) 0.14293(18) -0.08959(16) 0.0356(7) Uani 1 1 d . . . . .
H138 H -0.105923 0.143901 -0.129013 0.043 Uiso 1 1 calc R U . . .
C139 C -0.0806(3) 0.20241(17) -0.03299(17) 0.0362(7) Uani 1 1 d . . . . .
H139 H -0.079137 0.244389 -0.033381 0.043 Uiso 1 1 calc R U . . .
C140 C -0.0671(2) 0.20070(15) 0.02486(15) 0.0307(6) Uani 1 1 d . . . . .
H140 H -0.055997 0.241804 0.063691 0.037 Uiso 1 1 calc R U . . .
C141 C -0.1538(2) 0.08395(14) 0.08602(12) 0.0269(6) Uani 1 1 d . . . . .
C142 C -0.2556(3) 0.08800(16) 0.06982(15) 0.0355(7) Uani 1 1 d . . . . .
H142 H -0.266739 0.121317 0.057492 0.043 Uiso 1 1 calc R U . . .
C143 C -0.3396(3) 0.04491(19) 0.07135(18) 0.0466(9) Uani 1 1 d . . . . .
H143 H -0.407682 0.048600 0.060125 0.056 Uiso 1 1 calc R U . . .
C144 C -0.3245(3) -0.0032(2) 0.08909(17) 0.0474(9) Uani 1 1 d . . . . .
H144 H -0.381935 -0.031688 0.092090 0.057 Uiso 1 1 calc R U . . .
C145 C -0.2259(3) -0.01020(19) 0.10261(17) 0.0481(9) Uani 1 1 d . . . . .
H145 H -0.215876 -0.044894 0.113226 0.058 Uiso 1 1 calc R U . . .
C146 C -0.1402(3) 0.03314(16) 0.10089(15) 0.0378(7) Uani 1 1 d . . . . .
H146 H -0.072578 0.027547 0.109990 0.045 Uiso 1 1 calc R U . . .
C147 C 0.2762(2) 0.37892(14) 0.23869(13) 0.0264(6) Uani 1 1 d . . . . .
C148 C 0.3602(2) 0.41362(13) 0.24435(13) 0.0236(5) Uani 1 1 d . . . . .
C149 C 0.4601(2) 0.45351(13) 0.25170(13) 0.0217(5) Uani 1 1 d . . . . .
C150 C 0.5055(2) 0.44282(14) 0.19856(13) 0.0250(5) Uani 1 1 d . . . . .
H150 H 0.468370 0.409806 0.157158 0.030 Uiso 1 1 calc R U . . .
C151 C 0.6042(2) 0.47995(14) 0.20575(14) 0.0260(6) Uani 1 1 d . . . . .
H151 H 0.634101 0.471644 0.169372 0.031 Uiso 1 1 calc R U . . .
C152 C 0.6592(2) 0.52903(14) 0.26580(14) 0.0253(5) Uani 1 1 d . . . . .
H152 H 0.726057 0.554637 0.270349 0.030 Uiso 1 1 calc R U . . .
C153 C 0.6165(2) 0.54072(14) 0.31913(14) 0.0257(5) Uani 1 1 d . . . . .
H153 H 0.654102 0.573953 0.360365 0.031 Uiso 1 1 calc R U . . .
C154 C 0.5183(2) 0.50329(14) 0.31159(13) 0.0230(5) Uani 1 1 d . . . . .
Cl3A Cl 0.80692(12) 0.80491(8) 0.99273(8) 0.0687(4) Uani 0.8265(19) 1 d D . P A
1
Cl3B Cl 0.8202(5) 0.7740(4) 0.9441(4) 0.0687(4) Uani 0.1735(19) 1 d D . P A 2
Cl4A Cl 0.59279(13) 0.73982(8) 0.93219(8) 0.0761(4) Uani 0.8265(19) 1 d D . P A
1
Cl4B Cl 0.6454(7) 0.7568(4) 0.9818(4) 0.0761(4) Uani 0.1735(19) 1 d D . P A 2
C155 C 0.6843(4) 0.7791(4) 1.0045(3) 0.0694(18) Uani 0.8265(19) 1 d D . P A 1
H15A H 0.663370 0.819141 1.036036 0.083 Uiso 0.8265(19) 1 calc R U P A 1
H15B H 0.686230 0.746738 1.021683 0.083 Uiso 0.8265(19) 1 calc R U P A 1
C156 C 0.6886(9) 0.7611(17) 0.9163(8) 0.0694(18) Uani 0.1735(19) 1 d D . P A 2
H15C H 0.661367 0.718156 0.875966 0.083 Uiso 0.1735(19) 1 calc R U P A 2
H15D H 0.672169 0.799772 0.911137 0.083 Uiso 0.1735(19) 1 calc R U P A 2
Cl5A Cl 0.5033(7) 0.7686(5) 0.0344(5) 0.0534(3) Uani 0.1076(18) 1 d D . P B 2
Cl6A Cl 0.3462(11) 0.8350(7) 0.0272(6) 0.0751(4) Uani 0.1076(18) 1 d D . P B 2
C157 C 0.448(3) 0.8350(16) 0.0787(9) 0.0553(11) Uani 0.1076(18) 1 d D . P B 2
H15E H 0.499984 0.878906 0.098004 0.066 Uiso 0.1076(18) 1 calc R U P B 2
H15F H 0.422399 0.828509 0.113408 0.066 Uiso 0.1076(18) 1 calc R U P B 2
Cl5B Cl 0.46574(9) 0.76051(6) 0.07252(6) 0.0534(3) Uani 0.8924(18) 1 d D . P B 1
Cl6B Cl 0.42088(13) 0.85630(8) 0.02810(7) 0.0751(4) Uani 0.8924(18) 1 d D . P B
1
C158 C 0.3882(4) 0.8159(2) 0.0733(2) 0.0553(11) Uani 0.8924(18) 1 d D . P B 1
H15G H 0.393947 0.850981 0.117906 0.066 Uiso 0.8924(18) 1 calc R U P B 1
H15H H 0.315228 0.790023 0.056751 0.066 Uiso 0.8924(18) 1 calc R U P B 1
Cl7A Cl 0.15815(13) 0.92336(8) 0.26517(7) 0.0661(4) Uani 0.894(2) 1 d D . P C 1
Cl7B Cl 0.1914(13) -0.0890(8) 0.2513(7) 0.0661(4) Uani 0.106(2) 1 d D . P C 2
Cl8A Cl 0.32642(11) 1.03477(6) 0.35994(5) 0.0598(3) Uani 0.894(2) 1 d D . P C 1
Cl8B Cl 0.2827(9) -0.0270(5) 0.3751(4) 0.0598(3) Uani 0.106(2) 1 d D . P C 2
C159 C 0.2994(19) -0.0272(15) 0.3038(7) 0.0535(11) Uani 0.106(2) 1 d D . P C 2
H15I H 0.299080 0.017697 0.306198 0.064 Uiso 0.106(2) 1 calc R U P C 2
H15J H 0.364324 -0.040053 0.291784 0.064 Uiso 0.106(2) 1 calc R U P C 2
C160 C 0.2766(3) 0.9459(2) 0.3186(2) 0.0535(11) Uani 0.894(2) 1 d D . P C 1
H16A H 0.265529 0.928966 0.349649 0.064 Uiso 0.894(2) 1 calc R U P C 1
H16B H 0.327561 0.923804 0.294484 0.064 Uiso 0.894(2) 1 calc R U P C 1
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -12 13 0.0312
-1 12 -13 0.0312
9 -2 -1 0.1460
-9 2 1 0.1460
1 11 3 0.0366
-1 -11 -3 0.0366
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 170.33(12) . . ?
C1 N1 C2 111.41(19) . . ?
C1 N1 C4 122.3(2) . . ?
C2 N1 C4 125.7(2) . . ?
C1 N2 C3 111.4(2) . . ?
C1 N2 C37 124.9(2) . . ?
C3 N2 C37 123.7(2) . . ?
N1 C1 Cu1 124.92(17) . . ?
N1 C1 N2 104.0(2) . . ?
N2 C1 Cu1 130.55(18) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.5(2) . . ?
C2 C3 H3 126.8 . . ?
C5 C4 N1 120.1(2) . . ?
C9 C4 N1 118.2(2) . . ?
C9 C4 C5 121.7(2) . . ?
C4 C5 C10 120.5(2) . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C10 121.8(2) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C23 120.2(3) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C23 121.6(3) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.1(2) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 118.2(2) . . ?
C4 C9 C24 120.8(2) . . ?
C8 C9 C24 120.9(2) . . ?
C5 C10 H10 107.2 . . ?
C11 C10 C5 111.1(2) . . ?
C11 C10 H10 107.2 . . ?
C11 C10 C17 112.7(2) . . ?
C17 C10 C5 111.0(2) . . ?
C17 C10 H10 107.2 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 C16 118.6(2) . . ?
C16 C11 C10 121.8(2) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.4(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C10 118.6(2) . . ?
C22 C17 C10 122.5(2) . . ?
C22 C17 C18 118.9(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.4(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
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 106.3 . . ?
C9 C24 C25 112.1(2) . . ?
C25 C24 H24 106.3 . . ?
C31 C24 C9 110.8(2) . . ?
C31 C24 H24 106.3 . . ?
C31 C24 C25 114.6(2) . . ?
C26 C25 C24 123.6(2) . . ?
C26 C25 C30 117.6(3) . . ?
C30 C25 C24 118.7(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C24 122.2(2) . . ?
C36 C31 C24 119.1(2) . . ?
C36 C31 C32 118.7(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 N2 119.9(2) . . ?
C42 C37 N2 118.2(2) . . ?
C42 C37 C38 121.8(2) . . ?
C37 C38 C43 122.6(2) . . ?
C39 C38 C37 117.6(2) . . ?
C39 C38 C43 119.9(2) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.4(2) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C41 118.2(2) . . ?
C39 C40 C56 120.8(2) . . ?
C41 C40 C56 121.0(2) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.1(2) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C57 121.4(2) . . ?
C41 C42 C37 117.9(2) . . ?
C41 C42 C57 120.6(2) . . ?
C38 C43 H43 107.0 . . ?
C38 C43 C44 110.9(2) . . ?
C38 C43 C50 113.1(2) . . ?
C44 C43 H43 107.0 . . ?
C50 C43 H43 107.0 . . ?
C50 C43 C44 111.5(2) . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 C49 118.3(2) . . ?
C49 C44 C43 121.8(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C43 117.8(2) . . ?
C55 C50 C43 123.7(2) . . ?
C55 C50 C51 118.3(2) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.6(3) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.9(3) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.7(3) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 120.3(2) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
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 105.7 . . ?
C58 C57 C42 111.1(2) . . ?
C58 C57 H57 105.7 . . ?
C58 C57 C64 115.9(2) . . ?
C64 C57 C42 112.1(2) . . ?
C64 C57 H57 105.7 . . ?
C59 C58 C57 118.9(2) . . ?
C63 C58 C57 122.8(2) . . ?
C63 C58 C59 118.2(3) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.5(3) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.4(3) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.7(3) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 H63 119.8 . . ?
C62 C63 C58 120.4(3) . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C57 120.2(2) . . ?
C69 C64 C57 121.4(2) . . ?
C69 C64 C65 117.8(3) . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.7(3) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.7(3) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0(3) . . ?
C69 C68 H68 120.0 . . ?
C64 C69 C68 121.4(3) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C71 C70 Cu1 170.3(3) . . ?
C70 C71 C72 177.2(3) . . ?
C73 C72 C71 120.4(3) . . ?
C77 C72 C71 122.9(3) . . ?
C77 C72 C73 116.7(3) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 C72 121.4(3) . . ?
C74 C73 H73 119.3 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(3) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.5(3) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 120.4 . . ?
C75 C76 C77 119.2(3) . . ?
C77 C76 H76 120.4 . . ?
C72 C77 Cl1 119.5(2) . . ?
C76 C77 Cl1 118.4(3) . . ?
C76 C77 C72 122.1(3) . . ?
C147 Cu2 C78 174.00(12) . . ?
C78 N3 C79 111.8(2) . . ?
C78 N3 C81 119.96(19) . . ?
C79 N3 C81 128.3(2) . . ?
C78 N4 C80 112.0(2) . . ?
C78 N4 C114 118.5(2) . . ?
C80 N4 C114 129.3(2) . . ?
N3 C78 Cu2 127.74(18) . . ?
N4 C78 Cu2 128.73(19) . . ?
N4 C78 N3 103.4(2) . . ?
N3 C79 H79 126.7 . . ?
C80 C79 N3 106.6(2) . . ?
C80 C79 H79 126.7 . . ?
N4 C80 H80 126.9 . . ?
C79 C80 N4 106.2(2) . . ?
C79 C80 H80 126.9 . . ?
C82 C81 N3 118.3(2) . . ?
C86 C81 N3 118.8(2) . . ?
C86 C81 C82 122.8(2) . . ?
C81 C82 C87 118.8(2) . . ?
C83 C82 C81 117.7(2) . . ?
C83 C82 C87 123.5(2) . . ?
C82 C83 H83 119.3 . . ?
C82 C83 C84 121.5(2) . . ?
C84 C83 H83 119.3 . . ?
C83 C84 C100 120.7(2) . . ?
C85 C84 C83 119.0(2) . . ?
C85 C84 C100 120.3(2) . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.5(2) . . ?
C86 C85 H85 119.2 . . ?
C81 C86 C101 119.9(2) . . ?
C85 C86 C81 117.5(2) . . ?
C85 C86 C101 122.6(2) . . ?
C82 C87 H87 106.1 . . ?
C88 C87 C82 114.3(2) . . ?
C88 C87 H87 106.1 . . ?
C94 C87 C82 110.3(2) . . ?
C94 C87 H87 106.1 . . ?
C94 C87 C88 113.3(2) . . ?
C89 C88 C87 119.8(2) . . ?
C93 C88 C87 121.6(2) . . ?
C93 C88 C89 118.6(2) . . ?
C88 C89 H89 119.9 . . ?
C88 C89 C90 120.2(3) . . ?
C90 C89 H89 119.9 . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.1(3) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 120.1 . . ?
C92 C91 C90 119.9(3) . . ?
C92 C91 H91 120.1 . . ?
C91 C92 H92 120.0 . . ?
C91 C92 C93 119.9(3) . . ?
C93 C92 H92 120.0 . . ?
C88 C93 C92 121.2(3) . . ?
C88 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C95 C94 C87 119.9(2) . . ?
C95 C94 C99 118.6(2) . . ?
C99 C94 C87 121.4(2) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 C94 120.9(3) . . ?
C96 C95 H95 119.6 . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 119.9(3) . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.1 . . ?
C98 C97 C96 119.9(3) . . ?
C98 C97 H97 120.1 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.2(3) . . ?
C99 C98 H98 119.9 . . ?
C94 C99 H99 119.7 . . ?
C98 C99 C94 120.5(3) . . ?
C98 C99 H99 119.7 . . ?
C84 C100 H10A 109.5 . . ?
C84 C100 H10B 109.5 . . ?
C84 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C86 C101 H101 105.0 . . ?
C86 C101 C102 111.9(2) . . ?
C86 C101 C108 113.9(2) . . ?
C102 C101 H101 105.0 . . ?
C102 C101 C108 114.7(2) . . ?
C108 C101 H101 105.0 . . ?
C103 C102 C101 123.4(2) . . ?
C103 C102 C107 118.2(3) . . ?
C107 C102 C101 118.4(2) . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C104 120.9(3) . . ?
C104 C103 H103 119.6 . . ?
C103 C104 H104 119.9 . . ?
C105 C104 C103 120.1(3) . . ?
C105 C104 H104 119.9 . . ?
C104 C105 H105 120.1 . . ?
C106 C105 C104 119.7(3) . . ?
C106 C105 H105 120.1 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.0(3) . . ?
C107 C106 H106 120.0 . . ?
C102 C107 C106 121.1(3) . . ?
C102 C107 H107 119.4 . . ?
C106 C107 H107 119.4 . . ?
C109 C108 C101 122.5(2) . . ?
C109 C108 C113 118.5(2) . . ?
C113 C108 C101 118.4(2) . . ?
C108 C109 H109 119.7 . . ?
C108 C109 C110 120.6(3) . . ?
C110 C109 H109 119.7 . . ?
C109 C110 H110 119.8 . . ?
C111 C110 C109 120.5(3) . . ?
C111 C110 H110 119.8 . . ?
C110 C111 H111 120.4 . . ?
C112 C111 C110 119.3(3) . . ?
C112 C111 H111 120.4 . . ?
C111 C112 H112 119.9 . . ?
C111 C112 C113 120.2(3) . . ?
C113 C112 H112 119.9 . . ?
C108 C113 H113 119.6 . . ?
C112 C113 C108 120.8(3) . . ?
C112 C113 H113 119.6 . . ?
C115 C114 N4 118.9(2) . . ?
C115 C114 C119 123.0(2) . . ?
C119 C114 N4 117.8(2) . . ?
C114 C115 C116 117.7(2) . . ?
C114 C115 C120 120.8(2) . . ?
C116 C115 C120 121.5(3) . . ?
C115 C116 H116 119.2 . . ?
C115 C116 C117 121.5(3) . . ?
C117 C116 H116 119.2 . . ?
C116 C117 C133 120.1(3) . . ?
C118 C117 C116 118.6(3) . . ?
C118 C117 C133 121.3(3) . . ?
C117 C118 H118 119.0 . . ?
C117 C118 C119 122.0(2) . . ?
C119 C118 H118 119.0 . . ?
C114 C119 C134 119.3(2) . . ?
C118 C119 C114 117.0(3) . . ?
C118 C119 C134 123.7(2) . . ?
C115 C120 H120 105.5 . . ?
C121 C120 C115 112.2(2) . . ?
C121 C120 H120 105.5 . . ?
C127 C120 C115 112.5(2) . . ?
C127 C120 H120 105.5 . . ?
C127 C120 C121 114.7(2) . . ?
C122 C121 C120 123.3(2) . . ?
C122 C121 C126 117.8(3) . . ?
C126 C121 C120 118.7(2) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 C121 121.1(3) . . ?
C123 C122 H122 119.5 . . ?
C122 C123 H123 119.8 . . ?
C122 C123 C124 120.3(3) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 120.2 . . ?
C125 C124 C123 119.5(3) . . ?
C125 C124 H124 120.2 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.3(3) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.5 . . ?
C125 C126 C121 121.0(3) . . ?
C125 C126 H126 119.5 . . ?
C128 C127 C120 122.6(3) . . ?
C128 C127 C132 119.3(3) . . ?
C132 C127 C120 118.1(3) . . ?
C127 C128 H128 120.3 . . ?
C127 C128 C129 119.5(4) . . ?
C129 C128 H128 120.3 . . ?
C128 C129 H129 120.4 . . ?
C130 C129 C128 119.2(5) . . ?
C130 C129 H129 120.4 . . ?
C129 C130 H130 119.1 . . ?
C131 C130 C129 121.7(4) . . ?
C131 C130 H130 119.1 . . ?
C130 C131 H131 120.8 . . ?
C132 C131 C130 118.4(5) . . ?
C132 C131 H131 120.8 . . ?
C127 C132 H132 119.1 . . ?
C131 C132 C127 121.8(5) . . ?
C131 C132 H132 119.1 . . ?
C117 C133 H13A 109.5 . . ?
C117 C133 H13B 109.5 . . ?
C117 C133 H13C 109.5 . . ?
H13A C133 H13B 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C119 C134 H134 105.3 . . ?
C119 C134 C141 112.3(2) . . ?
C135 C134 C119 116.0(2) . . ?
C135 C134 H134 105.3 . . ?
C135 C134 C141 111.7(2) . . ?
C141 C134 H134 105.3 . . ?
C136 C135 C134 121.9(2) . . ?
C136 C135 C140 118.2(3) . . ?
C140 C135 C134 119.7(2) . . ?
C135 C136 H136 119.4 . . ?
C137 C136 C135 121.2(3) . . ?
C137 C136 H136 119.4 . . ?
C136 C137 H137 120.1 . . ?
C138 C137 C136 119.8(3) . . ?
C138 C137 H137 120.1 . . ?
C137 C138 H138 120.0 . . ?
C139 C138 C137 120.0(3) . . ?
C139 C138 H138 120.0 . . ?
C138 C139 H139 120.1 . . ?
C138 C139 C140 119.8(3) . . ?
C140 C139 H139 120.1 . . ?
C135 C140 C139 120.9(3) . . ?
C135 C140 H140 119.5 . . ?
C139 C140 H140 119.5 . . ?
C142 C141 C134 118.1(3) . . ?
C146 C141 C134 124.0(3) . . ?
C146 C141 C142 117.8(3) . . ?
C141 C142 H142 119.2 . . ?
C143 C142 C141 121.7(3) . . ?
C143 C142 H142 119.2 . . ?
C142 C143 H143 120.2 . . ?
C144 C143 C142 119.7(4) . . ?
C144 C143 H143 120.2 . . ?
C143 C144 H144 120.1 . . ?
C143 C144 C145 119.8(3) . . ?
C145 C144 H144 120.1 . . ?
C144 C145 H145 119.6 . . ?
C144 C145 C146 120.8(4) . . ?
C146 C145 H145 119.6 . . ?
C141 C146 C145 120.1(3) . . ?
C141 C146 H146 120.0 . . ?
C145 C146 H146 120.0 . . ?
C148 C147 Cu2 175.2(3) . . ?
C147 C148 C149 178.5(3) . . ?
C150 C149 C148 120.8(2) . . ?
C154 C149 C148 122.2(2) . . ?
C154 C149 C150 117.0(2) . . ?
C149 C150 H150 119.5 . . ?
C151 C150 C149 121.0(3) . . ?
C151 C150 H150 119.5 . . ?
C150 C151 H151 119.8 . . ?
C152 C151 C150 120.3(3) . . ?
C152 C151 H151 119.8 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.1(2) . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 120.4 . . ?
C152 C153 C154 119.2(3) . . ?
C154 C153 H153 120.4 . . ?
C149 C154 Cl2 119.4(2) . . ?
C153 C154 Cl2 118.2(2) . . ?
C153 C154 C149 122.4(2) . . ?
C156 Cl4B Cl5A 141.9(8) . 1_556 ?
Cl3A C155 Cl4A 110.7(3) . . ?
Cl3A C155 H15A 109.5 . . ?
Cl3A C155 H15B 109.5 . . ?
Cl4A C155 H15A 109.5 . . ?
Cl4A C155 H15B 109.5 . . ?
H15A C155 H15B 108.1 . . ?
Cl3B C156 Cl4B 96.9(7) . . ?
Cl3B C156 H15C 112.4 . . ?
Cl3B C156 H15D 112.4 . . ?
Cl4B C156 H15C 112.4 . . ?
Cl4B C156 H15D 112.4 . . ?
H15C C156 H15D 109.9 . . ?
Cl5A C157 Cl6A 107.6(9) . . ?
Cl5A C157 H15E 110.2 . . ?
Cl5A C157 H15F 110.2 . . ?
Cl6A C157 H15E 110.2 . . ?
Cl6A C157 H15F 110.2 . . ?
H15E C157 H15F 108.5 . . ?
Cl5B C158 Cl6B 113.6(3) . . ?
Cl5B C158 H15G 108.9 . . ?
Cl5B C158 H15H 108.9 . . ?
Cl6B C158 H15G 108.9 . . ?
Cl6B C158 H15H 108.9 . . ?
H15G C158 H15H 107.7 . . ?
Cl7B C159 Cl8B 101.1(11) . . ?
Cl7B C159 H15I 111.6 . . ?
Cl7B C159 H15J 111.6 . . ?
Cl8B C159 H15I 111.6 . . ?
Cl8B C159 H15J 111.6 . . ?
H15I C159 H15J 109.4 . . ?
Cl7A C160 H16A 109.3 . . ?
Cl7A C160 H16B 109.3 . . ?
Cl8A C160 Cl7A 111.6(2) . . ?
Cl8A C160 H16A 109.3 . . ?
Cl8A C160 H16B 109.3 . . ?
H16A C160 H16B 108.0 . . ?
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 1.896(2) . ?
Cu1 C70 1.880(3) . ?
Cl1 C77 1.738(3) . ?
N1 C1 1.361(3) . ?
N1 C2 1.390(3) . ?
N1 C4 1.445(3) . ?
N2 C1 1.362(3) . ?
N2 C3 1.393(3) . ?
N2 C37 1.445(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(3) . ?
C4 C9 1.394(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.530(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 C8 1.389(4) . ?
C7 C23 1.510(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(4) . ?
C9 C24 1.525(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.525(3) . ?
C10 C17 1.527(3) . ?
C11 C12 1.391(4) . ?
C11 C16 1.393(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.526(4) . ?
C24 C31 1.519(4) . ?
C25 C26 1.391(4) . ?
C25 C30 1.400(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(4) . ?
C31 C36 1.393(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(3) . ?
C37 C42 1.399(3) . ?
C38 C39 1.399(3) . ?
C38 C43 1.519(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(4) . ?
C40 C41 1.392(4) . ?
C40 C56 1.504(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(3) . ?
C42 C57 1.528(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.530(3) . ?
C43 C50 1.530(4) . ?
C44 C45 1.387(4) . ?
C44 C49 1.395(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(4) . ?
C50 C55 1.392(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.404(4) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.520(4) . ?
C57 C64 1.526(4) . ?
C58 C59 1.395(4) . ?
C58 C63 1.395(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(4) . ?
C64 C69 1.394(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.397(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.203(4) . ?
C71 C72 1.434(4) . ?
C72 C73 1.410(5) . ?
C72 C77 1.396(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.379(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.377(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.391(4) . ?
Cu2 C78 1.888(2) . ?
Cu2 C147 1.857(3) . ?
Cl2 C154 1.728(3) . ?
N3 C78 1.361(3) . ?
N3 C79 1.383(3) . ?
N3 C81 1.437(3) . ?
N4 C78 1.358(3) . ?
N4 C80 1.384(3) . ?
N4 C114 1.445(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.352(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.401(3) . ?
C81 C86 1.398(4) . ?
C82 C83 1.390(3) . ?
C82 C87 1.530(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.397(4) . ?
C84 C85 1.397(3) . ?
C84 C100 1.508(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.394(3) . ?
C86 C101 1.522(3) . ?
C87 H87 1.0000 . ?
C87 C88 1.527(3) . ?
C87 C94 1.525(3) . ?
C88 C89 1.389(4) . ?
C88 C93 1.387(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.395(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.389(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.371(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.389(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.393(4) . ?
C94 C99 1.395(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.389(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.389(5) . ?
C97 H97 0.9500 . ?
C97 C98 1.381(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.394(4) . ?
C99 H99 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 1.0000 . ?
C101 C102 1.527(4) . ?
C101 C108 1.531(3) . ?
C102 C103 1.389(4) . ?
C102 C107 1.390(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.391(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.384(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.379(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.392(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.389(4) . ?
C108 C113 1.398(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.398(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.389(5) . ?
C111 H111 0.9500 . ?
C111 C112 1.387(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.395(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.390(4) . ?
C114 C119 1.401(4) . ?
C115 C116 1.396(4) . ?
C115 C120 1.529(3) . ?
C116 H116 0.9500 . ?
C116 C117 1.397(4) . ?
C117 C118 1.392(4) . ?
C117 C133 1.502(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.400(4) . ?
C119 C134 1.521(4) . ?
C120 H120 1.0000 . ?
C120 C121 1.528(4) . ?
C120 C127 1.513(4) . ?
C121 C122 1.384(4) . ?
C121 C126 1.400(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.383(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.387(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.368(5) . ?
C125 H125 0.9500 . ?
C125 C126 1.387(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.371(5) . ?
C127 C132 1.402(5) . ?
C128 H128 0.9500 . ?
C128 C129 1.405(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.385(8) . ?
C130 H130 0.9500 . ?
C130 C131 1.372(8) . ?
C131 H131 0.9500 . ?
C131 C132 1.363(6) . ?
C132 H132 0.9500 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 H134 1.0000 . ?
C134 C135 1.515(4) . ?
C134 C141 1.533(4) . ?
C135 C136 1.392(4) . ?
C135 C140 1.394(4) . ?
C136 H136 0.9500 . ?
C136 C137 1.390(4) . ?
C137 H137 0.9500 . ?
C137 C138 1.387(5) . ?
C138 H138 0.9500 . ?
C138 C139 1.381(5) . ?
C139 H139 0.9500 . ?
C139 C140 1.397(5) . ?
C140 H140 0.9500 . ?
C141 C142 1.405(5) . ?
C141 C146 1.378(4) . ?
C142 H142 0.9500 . ?
C142 C143 1.378(5) . ?
C143 H143 0.9500 . ?
C143 C144 1.367(6) . ?
C144 H144 0.9500 . ?
C144 C145 1.377(6) . ?
C145 H145 0.9500 . ?
C145 C146 1.398(5) . ?
C146 H146 0.9500 . ?
C147 C148 1.218(4) . ?
C148 C149 1.431(4) . ?
C149 C150 1.406(4) . ?
C149 C154 1.403(4) . ?
C150 H150 0.9500 . ?
C150 C151 1.393(4) . ?
C151 H151 0.9500 . ?
C151 C152 1.388(4) . ?
C152 H152 0.9500 . ?
C152 C153 1.386(4) . ?
C153 H153 0.9500 . ?
C153 C154 1.389(4) . ?
Cl3A C155 1.744(5) . ?
Cl3B C156 1.744(10) . ?
Cl4A C155 1.765(5) . ?
Cl4B C156 1.764(10) . ?
Cl4B Cl5A 2.369(12) 1_556 ?
C155 H15A 0.9900 . ?
C155 H15B 0.9900 . ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
Cl5A C157 1.737(10) . ?
Cl6A C157 1.741(10) . ?
C157 H15E 0.9900 . ?
C157 H15F 0.9900 . ?
Cl5B C158 1.745(5) . ?
Cl6B C158 1.746(5) . ?
C158 H15G 0.9900 . ?
C158 H15H 0.9900 . ?
Cl7A C160 1.773(5) . ?
Cl7B C159 1.737(10) . ?
Cl8A C160 1.763(4) . ?
Cl8B C159 1.741(10) . ?
C159 H15I 0.9900 . ?
C159 H15J 0.9900 . ?
C160 H16A 0.9900 . ?
C160 H16B 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
N1 C2 C3 N2 -0.3(3) . . . . ?
N1 C4 C5 C6 177.6(2) . . . . ?
N1 C4 C5 C10 -3.8(3) . . . . ?
N1 C4 C9 C8 -178.3(2) . . . . ?
N1 C4 C9 C24 3.7(4) . . . . ?
N2 C37 C38 C39 178.6(2) . . . . ?
N2 C37 C38 C43 -2.9(4) . . . . ?
N2 C37 C42 C41 -179.6(2) . . . . ?
N2 C37 C42 C57 -1.5(3) . . . . ?
C1 N1 C2 C3 0.7(3) . . . . ?
C1 N1 C4 C5 -88.4(3) . . . . ?
C1 N1 C4 C9 90.9(3) . . . . ?
C1 N2 C3 C2 -0.3(3) . . . . ?
C1 N2 C37 C38 -85.6(3) . . . . ?
C1 N2 C37 C42 94.7(3) . . . . ?
C2 N1 C1 Cu1 171.59(17) . . . . ?
C2 N1 C1 N2 -0.8(3) . . . . ?
C2 N1 C4 C5 101.6(3) . . . . ?
C2 N1 C4 C9 -79.1(3) . . . . ?
C3 N2 C1 Cu1 -171.16(18) . . . . ?
C3 N2 C1 N1 0.7(3) . . . . ?
C3 N2 C37 C38 97.4(3) . . . . ?
C3 N2 C37 C42 -82.2(3) . . . . ?
C4 N1 C1 Cu1 0.3(3) . . . . ?
C4 N1 C1 N2 -172.1(2) . . . . ?
C4 N1 C2 C3 171.6(2) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C4 C5 C10 C11 172.0(2) . . . . ?
C4 C5 C10 C17 -61.7(3) . . . . ?
C4 C9 C24 C25 90.3(3) . . . . ?
C4 C9 C24 C31 -140.3(2) . . . . ?
C5 C4 C9 C8 1.1(4) . . . . ?
C5 C4 C9 C24 -176.9(2) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C5 C6 C7 C23 179.1(3) . . . . ?
C5 C10 C11 C12 -95.4(3) . . . . ?
C5 C10 C11 C16 80.8(3) . . . . ?
C5 C10 C17 C18 144.4(2) . . . . ?
C5 C10 C17 C22 -34.5(3) . . . . ?
C6 C5 C10 C11 -9.5(3) . . . . ?
C6 C5 C10 C17 116.8(3) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 C24 178.1(3) . . . . ?
C8 C9 C24 C25 -87.6(3) . . . . ?
C8 C9 C24 C31 41.7(3) . . . . ?
C9 C4 C5 C6 -1.7(4) . . . . ?
C9 C4 C5 C10 176.9(2) . . . . ?
C9 C24 C25 C26 2.8(3) . . . . ?
C9 C24 C25 C30 -174.4(2) . . . . ?
C9 C24 C31 C32 -88.6(3) . . . . ?
C9 C24 C31 C36 88.5(3) . . . . ?
C10 C5 C6 C7 -177.3(3) . . . . ?
C10 C11 C12 C13 174.3(2) . . . . ?
C10 C11 C16 C15 -173.9(2) . . . . ?
C10 C17 C18 C19 -176.8(2) . . . . ?
C10 C17 C22 C21 177.7(2) . . . . ?
C11 C10 C17 C18 -90.2(3) . . . . ?
C11 C10 C17 C22 90.9(3) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C11 C16 C15 2.3(4) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C14 C15 C16 C11 -0.6(4) . . . . ?
C16 C11 C12 C13 -2.1(4) . . . . ?
C17 C10 C11 C12 139.3(2) . . . . ?
C17 C10 C11 C16 -44.5(3) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C17 C22 C21 -1.1(4) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C22 2.2(4) . . . . ?
C20 C21 C22 C17 -1.0(4) . . . . ?
C22 C17 C18 C19 2.1(4) . . . . ?
C23 C7 C8 C9 -179.7(3) . . . . ?
C24 C25 C26 C27 -174.9(2) . . . . ?
C24 C25 C30 C29 176.7(2) . . . . ?
C24 C31 C32 C33 176.5(3) . . . . ?
C24 C31 C36 C35 -177.0(3) . . . . ?
C25 C24 C31 C32 39.4(3) . . . . ?
C25 C24 C31 C36 -143.5(2) . . . . ?
C25 C26 C27 C28 -2.0(4) . . . . ?
C26 C25 C30 C29 -0.6(4) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 C30 1.7(4) . . . . ?
C28 C29 C30 C25 -1.3(4) . . . . ?
C30 C25 C26 C27 2.3(4) . . . . ?
C31 C24 C25 C26 -124.6(3) . . . . ?
C31 C24 C25 C30 58.3(3) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C35 C36 C31 0.2(5) . . . . ?
C36 C31 C32 C33 -0.6(4) . . . . ?
C37 N2 C1 Cu1 11.6(4) . . . . ?
C37 N2 C1 N1 -176.6(2) . . . . ?
C37 N2 C3 C2 177.1(2) . . . . ?
C37 C38 C39 C40 1.3(4) . . . . ?
C37 C38 C43 C44 135.7(2) . . . . ?
C37 C38 C43 C50 -98.2(3) . . . . ?
C37 C42 C57 C58 131.5(2) . . . . ?
C37 C42 C57 C64 -97.2(3) . . . . ?
C38 C37 C42 C41 0.8(4) . . . . ?
C38 C37 C42 C57 178.8(2) . . . . ?
C38 C39 C40 C41 0.2(4) . . . . ?
C38 C39 C40 C56 -179.4(2) . . . . ?
C38 C43 C44 C45 -75.4(3) . . . . ?
C38 C43 C44 C49 102.1(3) . . . . ?
C38 C43 C50 C51 161.5(2) . . . . ?
C38 C43 C50 C55 -22.8(3) . . . . ?
C39 C38 C43 C44 -45.9(3) . . . . ?
C39 C38 C43 C50 80.3(3) . . . . ?
C39 C40 C41 C42 -1.3(4) . . . . ?
C40 C41 C42 C37 0.8(4) . . . . ?
C40 C41 C42 C57 -177.3(2) . . . . ?
C41 C42 C57 C58 -50.5(3) . . . . ?
C41 C42 C57 C64 80.8(3) . . . . ?
C42 C37 C38 C39 -1.8(4) . . . . ?
C42 C37 C38 C43 176.7(2) . . . . ?
C42 C57 C58 C59 -93.8(3) . . . . ?
C42 C57 C58 C63 84.0(3) . . . . ?
C42 C57 C64 C65 -169.6(2) . . . . ?
C42 C57 C64 C69 19.2(3) . . . . ?
C43 C38 C39 C40 -177.3(2) . . . . ?
C43 C44 C45 C46 179.2(3) . . . . ?
C43 C44 C49 C48 -177.4(3) . . . . ?
C43 C50 C51 C52 175.1(2) . . . . ?
C43 C50 C55 C54 -175.0(2) . . . . ?
C44 C43 C50 C51 -72.6(3) . . . . ?
C44 C43 C50 C55 103.0(3) . . . . ?
C44 C45 C46 C47 -1.1(5) . . . . ?
C45 C44 C49 C48 0.1(5) . . . . ?
C45 C46 C47 C48 -1.2(5) . . . . ?
C46 C47 C48 C49 3.0(5) . . . . ?
C47 C48 C49 C44 -2.4(5) . . . . ?
C49 C44 C45 C46 1.7(4) . . . . ?
C50 C43 C44 C45 157.6(2) . . . . ?
C50 C43 C44 C49 -25.0(3) . . . . ?
C50 C51 C52 C53 0.4(4) . . . . ?
C51 C50 C55 C54 0.7(4) . . . . ?
C51 C52 C53 C54 0.3(4) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C50 0.0(4) . . . . ?
C55 C50 C51 C52 -0.8(4) . . . . ?
C56 C40 C41 C42 178.3(2) . . . . ?
C57 C58 C59 C60 176.2(2) . . . . ?
C57 C58 C63 C62 -175.3(3) . . . . ?
C57 C64 C65 C66 -168.8(3) . . . . ?
C57 C64 C69 C68 168.9(3) . . . . ?
C58 C57 C64 C65 -40.8(3) . . . . ?
C58 C57 C64 C69 148.0(2) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C59 C58 C63 C62 2.5(4) . . . . ?
C59 C60 C61 C62 1.9(5) . . . . ?
C60 C61 C62 C63 -1.1(5) . . . . ?
C61 C62 C63 C58 -1.1(5) . . . . ?
C63 C58 C59 C60 -1.7(4) . . . . ?
C64 C57 C58 C59 136.9(2) . . . . ?
C64 C57 C58 C63 -45.3(3) . . . . ?
C64 C65 C66 C67 -1.0(5) . . . . ?
C65 C64 C69 C68 -2.5(4) . . . . ?
C65 C66 C67 C68 -0.9(5) . . . . ?
C66 C67 C68 C69 1.1(5) . . . . ?
C67 C68 C69 C64 0.6(5) . . . . ?
C69 C64 C65 C66 2.7(4) . . . . ?
C71 C72 C73 C74 -178.7(3) . . . . ?
C71 C72 C77 Cl1 -2.7(4) . . . . ?
C71 C72 C77 C76 177.8(3) . . . . ?
C72 C73 C74 C75 0.7(5) . . . . ?
C73 C72 C77 Cl1 177.6(2) . . . . ?
C73 C72 C77 C76 -1.9(5) . . . . ?
C73 C74 C75 C76 -1.6(5) . . . . ?
C74 C75 C76 C77 0.7(5) . . . . ?
C75 C76 C77 Cl1 -178.4(3) . . . . ?
C75 C76 C77 C72 1.1(5) . . . . ?
C77 C72 C73 C74 1.0(5) . . . . ?
N3 C79 C80 N4 0.0(3) . . . . ?
N3 C81 C82 C83 174.7(2) . . . . ?
N3 C81 C82 C87 -7.4(3) . . . . ?
N3 C81 C86 C85 -175.9(2) . . . . ?
N3 C81 C86 C101 4.6(3) . . . . ?
N4 C114 C115 C116 -170.3(2) . . . . ?
N4 C114 C115 C120 11.8(3) . . . . ?
N4 C114 C119 C118 169.8(2) . . . . ?
N4 C114 C119 C134 -11.9(3) . . . . ?
C78 N3 C79 C80 0.3(3) . . . . ?
C78 N3 C81 C82 -81.9(3) . . . . ?
C78 N3 C81 C86 93.7(3) . . . . ?
C78 N4 C80 C79 -0.4(3) . . . . ?
C78 N4 C114 C115 82.2(3) . . . . ?
C78 N4 C114 C119 -91.6(3) . . . . ?
C79 N3 C78 Cu2 -176.74(18) . . . . ?
C79 N3 C78 N4 -0.5(3) . . . . ?
C79 N3 C81 C82 100.1(3) . . . . ?
C79 N3 C81 C86 -84.3(3) . . . . ?
C80 N4 C78 Cu2 176.71(19) . . . . ?
C80 N4 C78 N3 0.5(3) . . . . ?
C80 N4 C114 C115 -102.5(3) . . . . ?
C80 N4 C114 C119 83.6(3) . . . . ?
C81 N3 C78 Cu2 4.9(3) . . . . ?
C81 N3 C78 N4 -178.8(2) . . . . ?
C81 N3 C79 C80 178.5(2) . . . . ?
C81 C82 C83 C84 0.9(4) . . . . ?
C81 C82 C87 C88 163.7(2) . . . . ?
C81 C82 C87 C94 -67.2(3) . . . . ?
C81 C86 C101 C102 88.1(3) . . . . ?
C81 C86 C101 C108 -139.8(2) . . . . ?
C82 C81 C86 C85 -0.5(4) . . . . ?
C82 C81 C86 C101 180.0(2) . . . . ?
C82 C83 C84 C85 0.2(4) . . . . ?
C82 C83 C84 C100 -178.8(2) . . . . ?
C82 C87 C88 C89 -73.0(3) . . . . ?
C82 C87 C88 C93 109.2(3) . . . . ?
C82 C87 C94 C95 143.3(2) . . . . ?
C82 C87 C94 C99 -34.6(3) . . . . ?
C83 C82 C87 C88 -18.5(3) . . . . ?
C83 C82 C87 C94 110.5(3) . . . . ?
C83 C84 C85 C86 -1.5(4) . . . . ?
C84 C85 C86 C81 1.6(4) . . . . ?
C84 C85 C86 C101 -178.8(2) . . . . ?
C85 C86 C101 C102 -91.5(3) . . . . ?
C85 C86 C101 C108 40.7(3) . . . . ?
C86 C81 C82 C83 -0.8(4) . . . . ?
C86 C81 C82 C87 177.1(2) . . . . ?
C86 C101 C102 C103 34.7(3) . . . . ?
C86 C101 C102 C107 -144.7(3) . . . . ?
C86 C101 C108 C109 -141.2(2) . . . . ?
C86 C101 C108 C113 47.0(3) . . . . ?
C87 C82 C83 C84 -176.9(2) . . . . ?
C87 C88 C89 C90 -178.4(3) . . . . ?
C87 C88 C93 C92 178.0(2) . . . . ?
C87 C94 C95 C96 -176.6(2) . . . . ?
C87 C94 C99 C98 177.1(2) . . . . ?
C88 C87 C94 C95 -87.0(3) . . . . ?
C88 C87 C94 C99 95.0(3) . . . . ?
C88 C89 C90 C91 0.5(5) . . . . ?
C89 C88 C93 C92 0.1(4) . . . . ?
C89 C90 C91 C92 -0.1(5) . . . . ?
C90 C91 C92 C93 -0.3(5) . . . . ?
C91 C92 C93 C88 0.3(4) . . . . ?
C93 C88 C89 C90 -0.5(4) . . . . ?
C94 C87 C88 C89 159.5(2) . . . . ?
C94 C87 C88 C93 -18.3(3) . . . . ?
C94 C95 C96 C97 -0.4(4) . . . . ?
C95 C94 C99 C98 -0.9(4) . . . . ?
C95 C96 C97 C98 -1.0(5) . . . . ?
C96 C97 C98 C99 1.4(4) . . . . ?
C97 C98 C99 C94 -0.5(4) . . . . ?
C99 C94 C95 C96 1.3(4) . . . . ?
C100 C84 C85 C86 177.5(2) . . . . ?
C101 C102 C103 C104 -179.1(3) . . . . ?
C101 C102 C107 C106 179.8(3) . . . . ?
C101 C108 C109 C110 -169.8(2) . . . . ?
C101 C108 C113 C112 171.3(2) . . . . ?
C102 C101 C108 C109 -10.4(3) . . . . ?
C102 C101 C108 C113 177.8(2) . . . . ?
C102 C103 C104 C105 -0.5(5) . . . . ?
C103 C102 C107 C106 0.3(5) . . . . ?
C103 C104 C105 C106 0.0(5) . . . . ?
C104 C105 C106 C107 0.7(5) . . . . ?
C105 C106 C107 C102 -0.9(5) . . . . ?
C107 C102 C103 C104 0.4(4) . . . . ?
C108 C101 C102 C103 -97.0(3) . . . . ?
C108 C101 C102 C107 83.5(3) . . . . ?
C108 C109 C110 C111 -1.1(4) . . . . ?
C109 C108 C113 C112 -0.8(4) . . . . ?
C109 C110 C111 C112 -0.9(4) . . . . ?
C110 C111 C112 C113 2.0(4) . . . . ?
C111 C112 C113 C108 -1.1(4) . . . . ?
C113 C108 C109 C110 1.9(4) . . . . ?
C114 N4 C78 Cu2 -7.2(3) . . . . ?
C114 N4 C78 N3 176.6(2) . . . . ?
C114 N4 C80 C79 -175.9(2) . . . . ?
C114 C115 C116 C117 1.0(4) . . . . ?
C114 C115 C120 C121 82.0(3) . . . . ?
C114 C115 C120 C127 -146.7(3) . . . . ?
C114 C119 C134 C135 150.6(2) . . . . ?
C114 C119 C134 C141 -79.3(3) . . . . ?
C115 C114 C119 C118 -3.8(4) . . . . ?
C115 C114 C119 C134 174.5(2) . . . . ?
C115 C116 C117 C118 -4.3(4) . . . . ?
C115 C116 C117 C133 174.5(3) . . . . ?
C115 C120 C121 C122 -6.3(4) . . . . ?
C115 C120 C121 C126 178.5(2) . . . . ?
C115 C120 C127 C128 -90.8(3) . . . . ?
C115 C120 C127 C132 88.5(3) . . . . ?
C116 C115 C120 C121 -95.7(3) . . . . ?
C116 C115 C120 C127 35.5(4) . . . . ?
C116 C117 C118 C119 3.7(4) . . . . ?
C117 C118 C119 C114 0.3(4) . . . . ?
C117 C118 C119 C134 -177.9(2) . . . . ?
C118 C119 C134 C135 -31.3(4) . . . . ?
C118 C119 C134 C141 98.9(3) . . . . ?
C119 C114 C115 C116 3.2(4) . . . . ?
C119 C114 C115 C120 -174.6(2) . . . . ?
C119 C134 C135 C136 82.6(3) . . . . ?
C119 C134 C135 C140 -102.2(3) . . . . ?
C119 C134 C141 C142 169.1(2) . . . . ?
C119 C134 C141 C146 -7.7(4) . . . . ?
C120 C115 C116 C117 178.8(2) . . . . ?
C120 C121 C122 C123 -175.1(4) . . . . ?
C120 C121 C126 C125 174.7(3) . . . . ?
C120 C127 C128 C129 178.5(3) . . . . ?
C120 C127 C132 C131 -179.6(3) . . . . ?
C121 C120 C127 C128 39.2(4) . . . . ?
C121 C120 C127 C132 -141.6(3) . . . . ?
C121 C122 C123 C124 0.1(7) . . . . ?
C122 C121 C126 C125 -0.9(4) . . . . ?
C122 C123 C124 C125 0.1(7) . . . . ?
C123 C124 C125 C126 -0.7(6) . . . . ?
C124 C125 C126 C121 1.1(5) . . . . ?
C126 C121 C122 C123 0.2(5) . . . . ?
C127 C120 C121 C122 -136.4(3) . . . . ?
C127 C120 C121 C126 48.4(3) . . . . ?
C127 C128 C129 C130 -0.2(5) . . . . ?
C128 C127 C132 C131 -0.3(5) . . . . ?
C128 C129 C130 C131 2.2(6) . . . . ?
C129 C130 C131 C132 -3.1(6) . . . . ?
C130 C131 C132 C127 2.2(6) . . . . ?
C132 C127 C128 C129 -0.7(5) . . . . ?
C133 C117 C118 C119 -175.2(3) . . . . ?
C134 C135 C136 C137 174.9(3) . . . . ?
C134 C135 C140 C139 -174.4(3) . . . . ?
C134 C141 C142 C143 -174.1(3) . . . . ?
C134 C141 C146 C145 173.7(3) . . . . ?
C135 C134 C141 C142 -58.6(3) . . . . ?
C135 C134 C141 C146 124.6(3) . . . . ?
C135 C136 C137 C138 -0.7(5) . . . . ?
C136 C135 C140 C139 1.0(5) . . . . ?
C136 C137 C138 C139 1.2(5) . . . . ?
C137 C138 C139 C140 -0.6(5) . . . . ?
C138 C139 C140 C135 -0.5(5) . . . . ?
C140 C135 C136 C137 -0.4(4) . . . . ?
C141 C134 C135 C136 -47.7(4) . . . . ?
C141 C134 C135 C140 127.4(3) . . . . ?
C141 C142 C143 C144 0.1(5) . . . . ?
C142 C141 C146 C145 -3.1(5) . . . . ?
C142 C143 C144 C145 -2.8(5) . . . . ?
C143 C144 C145 C146 2.6(6) . . . . ?
C144 C145 C146 C141 0.5(5) . . . . ?
C146 C141 C142 C143 2.9(4) . . . . ?
C148 C149 C150 C151 -177.8(3) . . . . ?
C148 C149 C154 Cl2 -0.9(4) . . . . ?
C148 C149 C154 C153 178.1(3) . . . . ?
C149 C150 C151 C152 -0.8(4) . . . . ?
C150 C149 C154 Cl2 -179.2(2) . . . . ?
C150 C149 C154 C153 -0.2(4) . . . . ?
C150 C151 C152 C153 0.9(4) . . . . ?
C151 C152 C153 C154 -0.6(4) . . . . ?
C152 C153 C154 Cl2 179.3(2) . . . . ?
C152 C153 C154 C149 0.3(4) . . . . ?
C154 C149 C150 C151 0.5(4) . . . . ?
Cl4B Cl5A C157 Cl6A 96(2) 1_554 . . . ?
Cl5A Cl4B C156 Cl3B 159.2(8) 1_556 . . . ?
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
0.5617 -12.4293 13.2638 -0.2326 -0.9716 -0.0434
-0.5617 12.4293 -13.2638 0.2326 0.9716 0.0434
8.6669 -2.2595 -0.9255 -0.0092 -0.0418 -0.9991
-8.6669 2.2595 0.9255 0.0092 0.0418 0.9991
1.0227 10.6840 3.0156 0.9823 0.0781 -0.1701
-1.0227 -10.6840 -3.0156 -0.9823 -0.0781 0.1701
