#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:34:52 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708903.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_7708903
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 Cu F N2), 3(C H2 Cl2)'
_chemical_formula_sum            'C157 H126 Cl6 Cu2 F2 N4'
_chemical_formula_weight         2446.39
_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             2021-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                115.904(2)
_cell_angle_beta                 96.6271(17)
_cell_angle_gamma                97.9268(16)
_cell_formula_units_Z            2
_cell_length_a                   13.3492(3)
_cell_length_b                   22.3222(4)
_cell_length_c                   23.8523(5)
_cell_measurement_reflns_used    27119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7540
_cell_measurement_theta_min      3.6120
_cell_volume                     6208.1(3)
_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_environment      N~2~
_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 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00   10.00    --  -41.68  57.00 120.00  101
  2  ω   -116.00 -17.00   1.00   10.00    --  -41.68 -40.00 -35.00   99
  3  ω    -74.00  34.00   1.00   10.00    --  -41.68  77.00-120.00  108
  4  ω      7.00  33.00   1.00   10.00    --   41.68  84.00 -34.88   26
  5  ω     34.00 135.00   1.00   25.00    --  106.01 -61.00  90.00  101
  6  ω     30.00 139.00   1.00   25.00    --  106.01 -77.00 -30.00  109
  7  ω     26.00 107.00   1.00   25.00    --  106.01-100.00 -74.59   81
  8  ω     23.00 107.00   1.00   25.00    --  106.01 -94.00 120.00   84
  9  ω    103.00 178.00   1.00   25.00    --  106.01  77.00 150.00   75
 10  ω     33.00 132.00   1.00   25.00    --  106.01 -45.00-120.00   99
 11  ω     33.00 112.00   1.00   25.00    --  106.01-125.00 -90.00   79
 12  ω     18.00 178.00   1.00   25.00    --  106.01   0.00 150.00  160
 13  ω     31.00 103.00   1.00   25.00    --  106.01-116.00  79.61   72
 14  ω     33.00 125.00   1.00   25.00    --  106.01 -45.00  30.00   92
 15  ω     30.00 134.00   1.00   25.00    --  106.01 -30.00 120.00  104
 16  ω      9.00  42.00   1.00   10.00    --   41.68  80.00-131.37   33
 17  ω      8.00  42.00   1.00   10.00    --   41.68  82.00 159.03   34
 18  ω      8.00  42.00   1.00   10.00    --   41.68  82.00 119.51   34
 19  ω     74.00 178.00   1.00   25.00    --  106.01  73.00 -10.86  104
 20  ω    130.00 178.00   1.00   25.00    --  106.01  68.00 179.35   48
 21  ω     86.00 178.00   1.00   25.00    --  106.01  59.00 -98.89   92
 22  ω     78.00 178.00   1.00   25.00    --  106.01  30.00 -30.00  100
 23  ω     89.00 178.00   1.00   25.00    --  106.01  74.00  73.52   89
 24  ω     78.00 178.00   1.00   25.00    --  106.01  56.00  39.10  100
 25  ω     76.00 178.00   1.00   25.00    --  106.01  66.00 123.08  102
 26  ω    134.00 178.00   1.00   25.00    --  106.01  71.00 156.48   44
 27  ω    104.00 178.00   1.00   25.00    --  106.01  30.00-120.00   74
 28  ω    -66.00  33.00   1.00   10.00    --  -41.68  38.00  30.00   99
 29  ω      7.00  34.00   1.00   10.00    --   41.68  83.00  84.50   27
 30  ω     77.00 172.00   1.00   25.00    --  106.01  61.00  60.00   95
 31  ω    127.00 178.00   1.00   25.00    --  106.01  74.00-142.91   51
 32  ω     77.00 178.00   1.00   25.00    --  106.01  59.00 -34.27  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0910299000
_diffrn_orient_matrix_UB_12      0.0293979000
_diffrn_orient_matrix_UB_13      0.0278253000
_diffrn_orient_matrix_UB_21      0.0632460000
_diffrn_orient_matrix_UB_22      0.0727668000
_diffrn_orient_matrix_UB_23      0.0243040000
_diffrn_orient_matrix_UB_31      -0.0428850000
_diffrn_orient_matrix_UB_32      -0.0009316000
_diffrn_orient_matrix_UB_33      -0.0632376000
_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  0.0553
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            107588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.120
_diffrn_reflns_theta_min         3.410
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.572
_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    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.905
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         24758
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1191P)²+9.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19560
_reflns_number_total             24758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03710b2.cif
_cod_data_source_block           27_03-f
_cod_depositor_comments
'Adding full bibliography for 7708897--7708904.cif.'
_cod_original_cell_volume        6208.1(2)
_cod_database_code               7708903
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C154H120F2Cu2N4
_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.
;
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.594
_reflns_odcompleteness_completeness 99.88
_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
 C159-Cl6A
 1.746 with sigma of 0.01
 C159-Cl5A
 1.746 with sigma of 0.01
 C160-Cl6B
 1.746 with sigma of 0.01
 C160-Cl5B
 1.746 with sigma of 0.01
 C158-Cl3B
 1.746 with sigma of 0.01
 C158-Cl4B
 1.746 with sigma of 0.01
 C157-Cl4A
 1.746 with sigma of 0.01
 C157-Cl3A
 1.746 with sigma of 0.01
 C156-Cl1B
 1.746 with sigma of 0.01
 C156-Cl2B
 1.746 with sigma of 0.01
 C155-Cl1A
 1.746 with sigma of 0.01
 C155-Cl2A
 1.746 with sigma of 0.01
 Cl6A-Cl5A
 2.9 with sigma of 0.02
 Cl6B-Cl5B
 2.9 with sigma of 0.02
 Cl3B-Cl4B
 2.9 with sigma of 0.02
 Cl3A-Cl4A
 2.9 with sigma of 0.02
 Cl1B-Cl2B
 2.9 with sigma of 0.02
 Cl1A-Cl2A
 2.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl6B) = Uanis(Cl6A)
Uanis(Cl5A) = Uanis(Cl5B)
Uanis(C159) = Uanis(C160)
Uanis(Cl3A) = Uanis(Cl3B)
Uanis(Cl4A) = Uanis(Cl4B)
Uanis(C157) = Uanis(C158)
Uanis(Cl1A) = Uanis(Cl1B)
Uanis(Cl2A) = Uanis(Cl2B)
Uanis(C156) = Uanis(C155)
4. Others
 Sof(Cl5B)=Sof(Cl6B)=Sof(C160)=Sof(H16A)=Sof(H16B)=1-FVAR(1)
 Sof(Cl5A)=Sof(Cl6A)=Sof(C159)=Sof(H15I)=Sof(H15J)=FVAR(1)
 Sof(Cl3B)=Sof(Cl4B)=Sof(C158)=Sof(H15G)=Sof(H15H)=1-FVAR(2)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C157)=Sof(H15E)=Sof(H15F)=FVAR(2)
 Sof(Cl1B)=Sof(Cl2B)=Sof(C156)=Sof(H15C)=Sof(H15D)=1-FVAR(3)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C155)=Sof(H15A)=Sof(H15B)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57), C87(H87), C101(H101), C120(H120),
 C134(H134)
5.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)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C74(H74), C75(H75), C76(H76), C77(H77), 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)
5.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 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.803
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 0.95192(4) 0.30769(2) 0.25322(2) 0.02771(13) Uani 1 1 d . . . . .
F1 F 0.9029(2) 0.50663(13) 0.19412(14) 0.0539(6) Uani 1 1 d . . . . .
N1 N 0.94807(17) 0.22598(12) 0.32023(11) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.97212(17) 0.16652(12) 0.22609(11) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.9515(2) 0.22815(14) 0.26407(14) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.9676(2) 0.16534(14) 0.31692(14) 0.0187(5) Uani 1 1 d . . . . .
H2 H 0.969877 0.152422 0.350002 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9829(2) 0.12820(14) 0.25768(14) 0.0191(5) Uani 1 1 d . . . . .
H3 H 0.998118 0.084048 0.240951 0.023 Uiso 1 1 calc R U . . .
C4 C 0.9394(2) 0.28419(14) 0.37713(14) 0.0175(5) Uani 1 1 d . . . . .
C5 C 1.0302(2) 0.32665(14) 0.41953(14) 0.0198(6) Uani 1 1 d . . . . .
C6 C 1.0222(2) 0.38323(15) 0.47442(15) 0.0232(6) Uani 1 1 d . . . . .
H6 H 1.083429 0.412488 0.503591 0.028 Uiso 1 1 calc R U . . .
C7 C 0.9274(2) 0.39797(15) 0.48760(15) 0.0237(6) Uani 1 1 d . . . . .
C8 C 0.8382(2) 0.35410(15) 0.44419(15) 0.0223(6) Uani 1 1 d . . . . .
H8 H 0.772861 0.363894 0.452600 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8420(2) 0.29672(14) 0.38924(14) 0.0193(5) Uani 1 1 d . . . . .
C10 C 1.1346(2) 0.30975(14) 0.40759(14) 0.0197(5) Uani 1 1 d . . . . .
H10 H 1.125591 0.280067 0.360798 0.024 Uiso 1 1 calc R U . . .
C11 C 1.2147(2) 0.37362(15) 0.42375(15) 0.0223(6) Uani 1 1 d . . . . .
C12 C 1.2263(2) 0.39314(17) 0.37662(16) 0.0271(6) Uani 1 1 d . . . . .
H12 H 1.186817 0.365808 0.334836 0.032 Uiso 1 1 calc R U . . .
C13 C 1.2960(2) 0.45289(19) 0.39042(19) 0.0333(7) Uani 1 1 d . . . . .
H13 H 1.303987 0.465813 0.357898 0.040 Uiso 1 1 calc R U . . .
C14 C 1.3531(3) 0.49307(17) 0.45101(19) 0.0335(7) Uani 1 1 d . . . . .
H14 H 1.399890 0.533828 0.460289 0.040 Uiso 1 1 calc R U . . .
C15 C 1.3422(2) 0.47407(17) 0.49832(17) 0.0326(7) Uani 1 1 d . . . . .
H15 H 1.381474 0.501782 0.540118 0.039 Uiso 1 1 calc R U . . .
C16 C 1.2735(2) 0.41415(16) 0.48456(15) 0.0270(6) Uani 1 1 d . . . . .
H16 H 1.266824 0.400932 0.517012 0.032 Uiso 1 1 calc R U . . .
C17 C 1.1671(2) 0.26756(14) 0.43985(14) 0.0216(6) Uani 1 1 d . . . . .
C18 C 1.2584(2) 0.24315(16) 0.43006(16) 0.0271(6) Uani 1 1 d . . . . .
H18 H 1.300426 0.255172 0.405460 0.033 Uiso 1 1 calc R U . . .
C19 C 1.2882(3) 0.20194(17) 0.45565(16) 0.0310(7) Uani 1 1 d . . . . .
H19 H 1.350784 0.186618 0.449134 0.037 Uiso 1 1 calc R U . . .
C20 C 1.2268(3) 0.18277(16) 0.49094(16) 0.0309(7) Uani 1 1 d . . . . .
H20 H 1.246693 0.153898 0.507990 0.037 Uiso 1 1 calc R U . . .
C21 C 1.1366(3) 0.20620(17) 0.50089(16) 0.0297(7) Uani 1 1 d . . . . .
H21 H 1.094189 0.193291 0.524799 0.036 Uiso 1 1 calc R U . . .
C22 C 1.1076(2) 0.24876(16) 0.47594(15) 0.0242(6) Uani 1 1 d . . . . .
H22 H 1.046119 0.265165 0.483808 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9203(3) 0.45917(17) 0.54734(17) 0.0328(7) Uani 1 1 d . . . . .
H23A H 0.875444 0.485352 0.536458 0.049 Uiso 1 1 calc R U . . .
H23B H 0.989278 0.487913 0.568303 0.049 Uiso 1 1 calc R U . . .
H23C H 0.891487 0.444034 0.576111 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7440(2) 0.24724(14) 0.34286(15) 0.0210(6) Uani 1 1 d . . . . .
H24 H 0.749976 0.242363 0.299730 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7353(2) 0.17663(15) 0.33884(15) 0.0230(6) Uani 1 1 d . . . . .
C26 C 0.7738(2) 0.16595(17) 0.38967(18) 0.0292(7) Uani 1 1 d . . . . .
H26 H 0.804683 0.203813 0.429647 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7673(3) 0.10001(19) 0.3823(2) 0.0400(9) Uani 1 1 d . . . . .
H27 H 0.793727 0.093360 0.417363 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7231(3) 0.04421(18) 0.3247(2) 0.0446(10) Uani 1 1 d . . . . .
H28 H 0.720655 -0.000624 0.319638 0.053 Uiso 1 1 calc R U . . .
C29 C 0.6821(3) 0.05444(17) 0.2741(2) 0.0431(10) Uani 1 1 d . . . . .
H29 H 0.649994 0.016365 0.234470 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6877(2) 0.12009(16) 0.28105(17) 0.0304(7) Uani 1 1 d . . . . .
H30 H 0.658880 0.126552 0.246279 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6481(2) 0.27576(15) 0.35914(15) 0.0227(6) Uani 1 1 d . . . . .
C32 C 0.6018(2) 0.27196(16) 0.40702(16) 0.0266(6) Uani 1 1 d . . . . .
H32 H 0.625861 0.247178 0.427693 0.032 Uiso 1 1 calc R U . . .
C33 C 0.5203(2) 0.30431(18) 0.42496(17) 0.0317(7) Uani 1 1 d . . . . .
H33 H 0.490014 0.302227 0.458386 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4832(2) 0.33929(17) 0.39450(18) 0.0335(8) Uani 1 1 d . . . . .
H34 H 0.428039 0.361596 0.407138 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5269(3) 0.34178(17) 0.3453(2) 0.0347(8) Uani 1 1 d . . . . .
H35 H 0.500878 0.365055 0.323572 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6092(2) 0.30994(16) 0.32790(17) 0.0286(7) Uani 1 1 d . . . . .
H36 H 0.638963 0.311694 0.294196 0.034 Uiso 1 1 calc R U . . .
C37 C 0.9807(2) 0.14351(14) 0.16027(14) 0.0184(5) Uani 1 1 d . . . . .
C38 C 1.0742(2) 0.16385(14) 0.14596(14) 0.0196(5) Uani 1 1 d . . . . .
C39 C 1.0788(2) 0.14263(15) 0.08187(14) 0.0211(6) Uani 1 1 d . . . . .
H39 H 1.140829 0.157318 0.071270 0.025 Uiso 1 1 calc R U . . .
C40 C 0.9950(2) 0.10061(14) 0.03332(14) 0.0209(6) Uani 1 1 d . . . . .
C41 C 0.9048(2) 0.07949(15) 0.04993(14) 0.0221(6) Uani 1 1 d . . . . .
H41 H 0.847757 0.049741 0.017120 0.027 Uiso 1 1 calc R U . . .
C42 C 0.8956(2) 0.10055(14) 0.11304(14) 0.0194(5) Uani 1 1 d . . . . .
C43 C 1.1702(2) 0.20463(14) 0.19682(14) 0.0209(6) Uani 1 1 d . . . . .
H43 H 1.146379 0.226677 0.237976 0.025 Uiso 1 1 calc R U . . .
C44 C 1.2425(2) 0.16026(15) 0.20470(15) 0.0219(6) Uani 1 1 d . . . . .
C45 C 1.3171(2) 0.18876(16) 0.26039(16) 0.0279(6) Uani 1 1 d . . . . .
H45 H 1.317013 0.232705 0.293068 0.033 Uiso 1 1 calc R U . . .
C46 C 1.3913(3) 0.15442(18) 0.26910(18) 0.0325(7) Uani 1 1 d . . . . .
H46 H 1.441939 0.174850 0.307232 0.039 Uiso 1 1 calc R U . . .
C47 C 1.3914(2) 0.08978(18) 0.22167(18) 0.0318(7) Uani 1 1 d . . . . .
H47 H 1.442619 0.066068 0.227033 0.038 Uiso 1 1 calc R U . . .
C48 C 1.3168(3) 0.06028(17) 0.16683(17) 0.0296(7) Uani 1 1 d . . . . .
H48 H 1.315800 0.015765 0.134781 0.036 Uiso 1 1 calc R U . . .
C49 C 1.2426(2) 0.09549(16) 0.15816(15) 0.0245(6) Uani 1 1 d . . . . .
H49 H 1.191823 0.074893 0.120087 0.029 Uiso 1 1 calc R U . . .
C50 C 1.2275(2) 0.26253(15) 0.18658(15) 0.0240(6) Uani 1 1 d . . . . .
C51 C 1.3261(3) 0.2664(2) 0.1755(3) 0.0489(11) Uani 1 1 d . . . . .
H51 H 1.361040 0.230979 0.171930 0.059 Uiso 1 1 calc R U . . .
C52 C 1.3752(4) 0.3214(3) 0.1693(3) 0.0708(17) Uani 1 1 d . . . . .
H52 H 1.443778 0.323489 0.162058 0.085 Uiso 1 1 calc R U . . .
C53 C 1.3267(4) 0.3726(2) 0.1735(2) 0.0537(12) Uani 1 1 d . . . . .
H53 H 1.360580 0.409630 0.168235 0.064 Uiso 1 1 calc R U . . .
C54 C 1.2290(4) 0.3703(2) 0.1852(2) 0.0512(11) Uani 1 1 d . . . . .
H54 H 1.194504 0.405928 0.188744 0.061 Uiso 1 1 calc R U . . .
C55 C 1.1803(3) 0.3153(2) 0.1921(2) 0.0398(8) Uani 1 1 d . . . . .
H55 H 1.112561 0.314146 0.200761 0.048 Uiso 1 1 calc R U . . .
C56 C 1.0010(2) 0.07839(17) -0.03511(15) 0.0268(6) Uani 1 1 d . . . . .
H56A H 0.967154 0.030236 -0.060522 0.040 Uiso 1 1 calc R U . . .
H56B H 1.073463 0.084529 -0.039103 0.040 Uiso 1 1 calc R U . . .
H56C H 0.966224 0.105895 -0.050406 0.040 Uiso 1 1 calc R U . . .
C57 C 0.7937(2) 0.07842(15) 0.12904(14) 0.0212(6) Uani 1 1 d . . . . .
H57 H 0.808990 0.091876 0.175501 0.025 Uiso 1 1 calc R U . . .
C58 C 0.7130(2) 0.11762(16) 0.12027(15) 0.0234(6) Uani 1 1 d . . . . .
C59 C 0.7413(2) 0.17969(17) 0.11982(17) 0.0297(7) Uani 1 1 d . . . . .
H59 H 0.811341 0.196442 0.121090 0.036 Uiso 1 1 calc R U . . .
C60 C 0.6679(3) 0.2173(2) 0.1175(2) 0.0422(9) Uani 1 1 d . . . . .
H60 H 0.687793 0.259523 0.116838 0.051 Uiso 1 1 calc R U . . .
C61 C 0.5651(3) 0.1935(2) 0.1162(2) 0.0462(10) Uani 1 1 d . . . . .
H61 H 0.514876 0.219331 0.114731 0.055 Uiso 1 1 calc R U . . .
C62 C 0.5367(3) 0.1323(2) 0.1170(2) 0.0462(10) Uani 1 1 d . . . . .
H62 H 0.466692 0.115866 0.116121 0.055 Uiso 1 1 calc R U . . .
C63 C 0.6097(3) 0.0945(2) 0.11902(19) 0.0337(8) Uani 1 1 d . . . . .
H63 H 0.589225 0.052310 0.119577 0.040 Uiso 1 1 calc R U . . .
C64 C 0.7581(2) 0.00104(16) 0.09516(15) 0.0241(6) Uani 1 1 d . . . . .
C65 C 0.7089(3) -0.03575(18) 0.03136(16) 0.0314(7) Uani 1 1 d . . . . .
H65 H 0.690539 -0.012181 0.008144 0.038 Uiso 1 1 calc R U . . .
C66 C 0.6865(3) -0.1066(2) 0.00153(18) 0.0397(9) Uani 1 1 d . . . . .
H66 H 0.655287 -0.130846 -0.042294 0.048 Uiso 1 1 calc R U . . .
C67 C 0.7089(3) -0.14190(18) 0.0345(2) 0.0399(9) Uani 1 1 d . . . . .
H67 H 0.693616 -0.190297 0.013567 0.048 Uiso 1 1 calc R U . . .
C68 C 0.7540(3) -0.10664(18) 0.09836(19) 0.0343(7) Uani 1 1 d . . . . .
H68 H 0.767501 -0.130682 0.121901 0.041 Uiso 1 1 calc R U . . .
C69 C 0.7794(2) -0.03561(16) 0.12807(16) 0.0260(6) Uani 1 1 d . . . . .
H69 H 0.812000 -0.011718 0.171675 0.031 Uiso 1 1 calc R U . . .
C70 C 0.9811(3) 0.39124(19) 0.2502(2) 0.0406(9) Uani 1 1 d . . . . .
C71 C 1.0156(3) 0.4454(2) 0.2521(2) 0.0402(8) Uani 1 1 d . . . . .
C72 C 1.0571(3) 0.50925(18) 0.25351(19) 0.0368(8) Uani 1 1 d . . . . .
C73 C 1.0020(3) 0.53734(18) 0.22242(19) 0.0357(8) Uani 1 1 d . . . . .
C74 C 1.0406(3) 0.59749(19) 0.2212(2) 0.0389(8) Uani 1 1 d . . . . .
H74 H 0.999594 0.614617 0.198694 0.047 Uiso 1 1 calc R U . . .
C75 C 1.1396(3) 0.6320(2) 0.2531(2) 0.0427(9) Uani 1 1 d . . . . .
H75 H 1.167864 0.672969 0.252267 0.051 Uiso 1 1 calc R U . . .
C76 C 1.1991(3) 0.6065(2) 0.2869(2) 0.0450(9) Uani 1 1 d . . . . .
H76 H 1.266746 0.630817 0.309947 0.054 Uiso 1 1 calc R U . . .
C77 C 1.1585(3) 0.5463(2) 0.2863(2) 0.0451(9) Uani 1 1 d . . . . .
H77 H 1.199450 0.528887 0.308547 0.054 Uiso 1 1 calc R U . . .
Cu2 Cu 0.32908(3) 0.17775(2) 0.75470(2) 0.02327(12) Uani 1 1 d . . . . .
F2 F 0.0232(2) -0.01857(14) 0.63071(12) 0.0540(6) Uani 1 1 d . . . . .
N3 N 0.4725(2) 0.29518(12) 0.76510(12) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.53051(19) 0.20390(12) 0.72323(11) 0.0194(5) Uani 1 1 d . . . . .
C78 C 0.4505(2) 0.22793(14) 0.74906(14) 0.0202(6) Uani 1 1 d . . . . .
C79 C 0.5657(2) 0.31315(15) 0.75018(15) 0.0259(6) Uani 1 1 d . . . . .
H79 H 0.597806 0.357345 0.757521 0.031 Uiso 1 1 calc R U . . .
C80 C 0.6019(2) 0.25550(15) 0.72319(14) 0.0239(6) Uani 1 1 d . . . . .
H80 H 0.663942 0.251056 0.707278 0.029 Uiso 1 1 calc R U . . .
C81 C 0.4103(2) 0.33863(14) 0.80303(15) 0.0234(6) Uani 1 1 d . . . . .
C82 C 0.3194(3) 0.34583(15) 0.77277(15) 0.0264(6) Uani 1 1 d . . . . .
C83 C 0.2544(3) 0.38031(16) 0.81126(16) 0.0284(7) Uani 1 1 d . . . . .
H83 H 0.192853 0.386581 0.792164 0.034 Uiso 1 1 calc R U . . .
C84 C 0.2773(3) 0.40595(16) 0.87730(16) 0.0293(7) Uani 1 1 d . . . . .
C85 C 0.3697(3) 0.39965(16) 0.90514(16) 0.0286(7) Uani 1 1 d . . . . .
H85 H 0.386577 0.418126 0.950085 0.034 Uiso 1 1 calc R U . . .
C86 C 0.4387(3) 0.36685(14) 0.86882(15) 0.0247(6) Uani 1 1 d . . . . .
C87 C 0.2974(3) 0.32079(15) 0.70155(15) 0.0257(6) Uani 1 1 d . . . . .
H87 H 0.321129 0.276827 0.682239 0.031 Uiso 1 1 calc R U . . .
C88 C 0.3627(3) 0.36990(16) 0.68391(16) 0.0282(7) Uani 1 1 d . . . . .
C89 C 0.3645(3) 0.34964(17) 0.61970(16) 0.0289(7) Uani 1 1 d . . . . .
H89 H 0.324483 0.306813 0.588186 0.035 Uiso 1 1 calc R U . . .
C90 C 0.4243(3) 0.3917(2) 0.60173(19) 0.0423(9) Uani 1 1 d . . . . .
H90 H 0.427687 0.376692 0.558227 0.051 Uiso 1 1 calc R U . . .
C91 C 0.4791(4) 0.4557(3) 0.6473(2) 0.0628(14) Uani 1 1 d . . . . .
H91 H 0.518368 0.485251 0.635024 0.075 Uiso 1 1 calc R U . . .
C92 C 0.4760(5) 0.4757(3) 0.7099(2) 0.0692(17) Uani 1 1 d . . . . .
H92 H 0.513868 0.519327 0.741257 0.083 Uiso 1 1 calc R U . . .
C93 C 0.4182(4) 0.4333(2) 0.72847(19) 0.0499(11) Uani 1 1 d . . . . .
H93 H 0.417041 0.448161 0.772232 0.060 Uiso 1 1 calc R U . . .
C94 C 0.1824(3) 0.30465(17) 0.67315(15) 0.0311(7) Uani 1 1 d . . . . .
C95 C 0.1200(3) 0.2462(2) 0.66735(19) 0.0448(9) Uani 1 1 d . . . . .
H95 H 0.148882 0.217135 0.681137 0.054 Uiso 1 1 calc R U . . .
C96 C 0.0136(4) 0.2299(3) 0.6410(2) 0.0593(14) Uani 1 1 d . . . . .
H96 H -0.028300 0.189628 0.636936 0.071 Uiso 1 1 calc R U . . .
C97 C -0.0296(4) 0.2705(3) 0.6213(2) 0.0598(13) Uani 1 1 d . . . . .
H97 H -0.101117 0.258794 0.603243 0.072 Uiso 1 1 calc R U . . .
C98 C 0.0307(3) 0.3287(3) 0.6277(2) 0.0520(11) Uani 1 1 d . . . . .
H98 H 0.000650 0.357845 0.614629 0.062 Uiso 1 1 calc R U . . .
C99 C 0.1361(3) 0.3458(2) 0.65338(18) 0.0391(8) Uani 1 1 d . . . . .
H99 H 0.176798 0.386374 0.657339 0.047 Uiso 1 1 calc R U . . .
C100 C 0.2014(3) 0.43945(19) 0.91691(17) 0.0363(8) Uani 1 1 d . . . . .
H10A H 0.185218 0.476206 0.907811 0.054 Uiso 1 1 calc R U . . .
H10B H 0.231796 0.458273 0.962125 0.054 Uiso 1 1 calc R U . . .
H10C H 0.137984 0.405565 0.906439 0.054 Uiso 1 1 calc R U . . .
C101 C 0.5455(3) 0.36564(16) 0.89806(15) 0.0278(7) Uani 1 1 d . . . . .
H101 H 0.564505 0.323866 0.866303 0.033 Uiso 1 1 calc R U . . .
C102 C 0.6244(3) 0.42664(19) 0.90427(16) 0.0367(8) Uani 1 1 d . . . . .
C103 C 0.5979(4) 0.4892(2) 0.91687(19) 0.0426(9) Uani 1 1 d . . . . .
H103 H 0.528898 0.493838 0.920547 0.051 Uiso 1 1 calc R U . . .
C104 C 0.6700(4) 0.5450(2) 0.9242(2) 0.0507(10) Uani 1 1 d . . . . .
H104 H 0.651675 0.587771 0.934784 0.061 Uiso 1 1 calc R U . . .
C105 C 0.7668(4) 0.5368(3) 0.9158(2) 0.0584(13) Uani 1 1 d . . . . .
H105 H 0.815313 0.573997 0.918776 0.070 Uiso 1 1 calc R U . . .
C106 C 0.7967(4) 0.4776(3) 0.9034(2) 0.0595(13) Uani 1 1 d . . . . .
H106 H 0.865467 0.473546 0.898682 0.071 Uiso 1 1 calc R U . . .
C107 C 0.7238(4) 0.4213(2) 0.8976(2) 0.0539(12) Uani 1 1 d . . . . .
H107 H 0.744275 0.379531 0.889019 0.065 Uiso 1 1 calc R U . . .
C108 C 0.5507(2) 0.35879(16) 0.95912(16) 0.0269(6) Uani 1 1 d . . . . .
C109 C 0.5193(4) 0.2947(2) 0.9548(2) 0.0560(12) Uani 1 1 d . . . . .
H109 H 0.491493 0.257000 0.914217 0.067 Uiso 1 1 calc R U . . .
C110 C 0.5275(5) 0.2847(2) 1.0076(3) 0.0619(13) Uani 1 1 d . . . . .
H110 H 0.505732 0.240445 1.003612 0.074 Uiso 1 1 calc R U . . .
C111 C 0.5679(3) 0.3399(2) 1.0673(2) 0.0411(9) Uani 1 1 d . . . . .
H111 H 0.574681 0.333372 1.104228 0.049 Uiso 1 1 calc R U . . .
C112 C 0.5979(4) 0.4036(2) 1.07229(19) 0.0439(9) Uani 1 1 d . . . . .
H112 H 0.624040 0.441693 1.112857 0.053 Uiso 1 1 calc R U . . .
C113 C 0.5899(3) 0.41221(17) 1.01797(18) 0.0377(8) Uani 1 1 d . . . . .
H113 H 0.612311 0.456343 1.021763 0.045 Uiso 1 1 calc R U . . .
C114 C 0.5334(2) 0.13288(14) 0.69854(14) 0.0188(5) Uani 1 1 d . . . . .
C115 C 0.5880(2) 0.11067(15) 0.73671(14) 0.0206(6) Uani 1 1 d . . . . .
C116 C 0.5850(2) 0.04079(15) 0.71171(14) 0.0206(6) Uani 1 1 d . . . . .
H116 H 0.623318 0.024573 0.736246 0.025 Uiso 1 1 calc R U . . .
C117 C 0.5274(2) -0.00567(14) 0.65190(14) 0.0200(5) Uani 1 1 d . . . . .
C118 C 0.4728(2) 0.01846(14) 0.61566(14) 0.0207(6) Uani 1 1 d . . . . .
H118 H 0.433002 -0.013001 0.574872 0.025 Uiso 1 1 calc R U . . .
C119 C 0.4753(2) 0.08796(14) 0.63799(14) 0.0192(5) Uani 1 1 d . . . . .
C120 C 0.6480(2) 0.16145(15) 0.80283(14) 0.0232(6) Uani 1 1 d . . . . .
H120 H 0.613502 0.201194 0.816482 0.028 Uiso 1 1 calc R U . . .
C121 C 0.6382(2) 0.13484(15) 0.85176(14) 0.0231(6) Uani 1 1 d . . . . .
C122 C 0.5397(3) 0.11130(17) 0.85766(16) 0.0286(7) Uani 1 1 d . . . . .
H122 H 0.481420 0.107847 0.828634 0.034 Uiso 1 1 calc R U . . .
C123 C 0.5249(3) 0.09274(17) 0.90522(17) 0.0310(7) Uani 1 1 d . . . . .
H123 H 0.457206 0.076412 0.908262 0.037 Uiso 1 1 calc R U . . .
C124 C 0.6095(3) 0.09819(17) 0.94817(16) 0.0313(7) Uani 1 1 d . . . . .
H124 H 0.599947 0.086390 0.981225 0.038 Uiso 1 1 calc R U . . .
C125 C 0.7077(3) 0.12092(18) 0.94252(17) 0.0332(7) Uani 1 1 d . . . . .
H125 H 0.765775 0.124391 0.971699 0.040 Uiso 1 1 calc R U . . .
C126 C 0.7225(3) 0.13883(16) 0.89432(16) 0.0274(6) Uani 1 1 d . . . . .
H126 H 0.790396 0.153806 0.890601 0.033 Uiso 1 1 calc R U . . .
C127 C 0.7586(3) 0.18961(17) 0.80222(16) 0.0271(6) Uani 1 1 d . . . . .
C128 C 0.8087(3) 0.25356(19) 0.85228(19) 0.0395(8) Uani 1 1 d . . . . .
H128 H 0.773926 0.277196 0.885273 0.047 Uiso 1 1 calc R U . . .
C129 C 0.9085(3) 0.2824(2) 0.8539(2) 0.0496(11) Uani 1 1 d . . . . .
H129 H 0.941278 0.326103 0.887465 0.060 Uiso 1 1 calc R U . . .
C130 C 0.9606(3) 0.2475(2) 0.8065(2) 0.0476(11) Uani 1 1 d . . . . .
H130 H 1.029389 0.266934 0.807934 0.057 Uiso 1 1 calc R U . . .
C131 C 0.9120(3) 0.1843(2) 0.7571(2) 0.0419(9) Uani 1 1 d . . . . .
H131 H 0.947404 0.160498 0.724472 0.050 Uiso 1 1 calc R U . . .
C132 C 0.8111(3) 0.15547(18) 0.75505(18) 0.0329(7) Uani 1 1 d . . . . .
H132 H 0.778138 0.112098 0.721049 0.039 Uiso 1 1 calc R U . . .
C133 C 0.5220(2) -0.08113(14) 0.62715(15) 0.0237(6) Uani 1 1 d . . . . .
H13A H 0.589717 -0.088721 0.639776 0.036 Uiso 1 1 calc R U . . .
H13B H 0.502076 -0.104041 0.580669 0.036 Uiso 1 1 calc R U . . .
H13C H 0.470748 -0.099620 0.644927 0.036 Uiso 1 1 calc R U . . .
C134 C 0.4226(2) 0.11650(14) 0.59779(14) 0.0210(6) Uani 1 1 d . . . . .
H134 H 0.392809 0.154048 0.627438 0.025 Uiso 1 1 calc R U . . .
C135 C 0.3321(2) 0.06554(14) 0.54638(15) 0.0219(6) Uani 1 1 d . . . . .
C136 C 0.2413(3) 0.04791(17) 0.56476(17) 0.0297(7) Uani 1 1 d . . . . .
H136 H 0.238740 0.066070 0.608648 0.036 Uiso 1 1 calc R U . . .
C137 C 0.1550(3) 0.00431(19) 0.51975(19) 0.0360(8) Uani 1 1 d . . . . .
H137 H 0.093996 -0.007531 0.532841 0.043 Uiso 1 1 calc R U . . .
C138 C 0.1578(3) -0.02215(18) 0.45535(19) 0.0374(8) Uani 1 1 d . . . . .
H138 H 0.098400 -0.051533 0.424352 0.045 Uiso 1 1 calc R U . . .
C139 C 0.2468(3) -0.00554(17) 0.43685(16) 0.0321(7) Uani 1 1 d . . . . .
H139 H 0.249106 -0.024077 0.392907 0.039 Uiso 1 1 calc R U . . .
C140 C 0.3341(3) 0.03836(15) 0.48207(15) 0.0259(6) Uani 1 1 d . . . . .
H140 H 0.395073 0.049656 0.468689 0.031 Uiso 1 1 calc R U . . .
C141 C 0.5040(2) 0.15021(15) 0.57461(14) 0.0224(6) Uani 1 1 d . . . . .
C142 C 0.5908(3) 0.12398(16) 0.55783(15) 0.0270(6) Uani 1 1 d . . . . .
H142 H 0.597387 0.082091 0.557709 0.032 Uiso 1 1 calc R U . . .
C143 C 0.6681(3) 0.15790(19) 0.54122(17) 0.0339(7) Uani 1 1 d . . . . .
H143 H 0.726686 0.139068 0.529707 0.041 Uiso 1 1 calc R U . . .
C144 C 0.6595(3) 0.2195(2) 0.54152(18) 0.0369(8) Uani 1 1 d . . . . .
H144 H 0.712431 0.243164 0.530773 0.044 Uiso 1 1 calc R U . . .
C145 C 0.5729(3) 0.24591(18) 0.55763(18) 0.0358(8) Uani 1 1 d . . . . .
H145 H 0.566589 0.287878 0.557856 0.043 Uiso 1 1 calc R U . . .
C146 C 0.4954(3) 0.21136(16) 0.57345(16) 0.0284(7) Uani 1 1 d . . . . .
H146 H 0.435928 0.229559 0.583614 0.034 Uiso 1 1 calc R U . . .
C147 C 0.2055(3) 0.12514(16) 0.75138(17) 0.0287(7) Uani 1 1 d . . . . .
C148 C 0.1252(3) 0.08964(16) 0.74588(16) 0.0279(7) Uani 1 1 d . . . . .
C149 C 0.0283(2) 0.04717(16) 0.73886(16) 0.0262(6) Uani 1 1 d . . . . .
C150 C -0.0218(3) 0.05875(16) 0.79040(17) 0.0302(7) Uani 1 1 d . . . . .
H150 H 0.009723 0.094935 0.831239 0.036 Uiso 1 1 calc R U . . .
C151 C -0.1158(3) 0.01846(17) 0.78265(18) 0.0306(7) Uani 1 1 d . . . . .
H151 H -0.148414 0.027489 0.818032 0.037 Uiso 1 1 calc R U . . .
C152 C -0.1631(2) -0.03512(17) 0.72359(18) 0.0303(7) Uani 1 1 d . . . . .
H152 H -0.227566 -0.062828 0.718528 0.036 Uiso 1 1 calc R U . . .
C153 C -0.1153(3) -0.04789(18) 0.67195(18) 0.0327(7) Uani 1 1 d . . . . .
H153 H -0.146823 -0.084392 0.631283 0.039 Uiso 1 1 calc R U . . .
C154 C -0.0212(3) -0.00684(17) 0.68036(16) 0.0284(7) Uani 1 1 d . . . . .
Cl1A Cl 0.80167(16) 0.71836(9) 0.07274(10) 0.0786(5) Uani 0.858(2) 1 d D . P A 1
Cl2A Cl 0.87573(18) 0.72739(9) -0.03411(9) 0.0832(5) Uani 0.858(2) 1 d D . P A 1
C155 C 0.9035(4) 0.7493(3) 0.0461(2) 0.0499(12) Uani 0.858(2) 1 d D . P A 1
H15A H 0.921929 0.799593 0.070914 0.060 Uiso 0.858(2) 1 calc R U P A 1
H15B H 0.964385 0.731454 0.054433 0.060 Uiso 0.858(2) 1 calc R U P A 1
Cl1B Cl 0.6965(9) 0.7229(5) 0.0640(5) 0.0786(5) Uani 0.142(2) 1 d D . P A 2
Cl2B Cl 0.7835(11) 0.7184(6) -0.0396(5) 0.0832(5) Uani 0.142(2) 1 d D . P A 2
C156 C 0.8138(12) 0.7397(15) 0.0410(7) 0.0499(12) Uani 0.142(2) 1 d D . P A 2
H15C H 0.847696 0.788407 0.066335 0.060 Uiso 0.142(2) 1 calc R U P A 2
H15D H 0.861223 0.711935 0.047747 0.060 Uiso 0.142(2) 1 calc R U P A 2
Cl3A Cl 0.05481(19) 0.59210(11) 0.95605(13) 0.0844(6) Uani 0.738(2) 1 d D . P B
1
Cl4A Cl 0.16704(19) 0.71962(10) 0.97276(11) 0.0889(7) Uani 0.738(2) 1 d D . P B
1
C157 C 0.1037(9) 0.6374(3) 0.9175(3) 0.092(3) Uani 0.738(2) 1 d D . P B 1
H15E H 0.152355 0.613603 0.891807 0.111 Uiso 0.738(2) 1 calc R U P B 1
H15F H 0.046502 0.639290 0.888365 0.111 Uiso 0.738(2) 1 calc R U P B 1
Cl3B Cl 0.1114(6) 0.6243(3) 0.9649(4) 0.0844(6) Uani 0.262(2) 1 d D . P B 2
Cl4B Cl 0.0667(5) 0.7329(3) 0.9385(3) 0.0889(7) Uani 0.262(2) 1 d D . P B 2
C158 C 0.1416(16) 0.6722(8) 0.9253(9) 0.092(3) Uani 0.262(2) 1 d D . P B 2
H15G H 0.215440 0.695082 0.940118 0.111 Uiso 0.262(2) 1 calc R U P B 2
H15H H 0.130308 0.641384 0.879093 0.111 Uiso 0.262(2) 1 calc R U P B 2
Cl5A Cl 0.6969(2) 0.39231(11) 0.22962(9) 0.0685(6) Uani 0.687(3) 1 d D . P C 1
Cl5B Cl 0.6357(4) 0.4030(3) 0.2374(2) 0.0685(6) Uani 0.313(3) 1 d D . P C 2
Cl6A Cl 0.76825(16) 0.48209(12) 0.36314(9) 0.0588(5) Uani 0.687(3) 1 d D . P C 1
Cl6B Cl 0.7911(4) 0.4556(3) 0.3658(2) 0.0588(5) Uani 0.313(3) 1 d D . P C 2
C159 C 0.7762(6) 0.4663(3) 0.2872(3) 0.0551(16) Uani 0.687(3) 1 d D . P C 1
H15I H 0.848400 0.464352 0.281940 0.066 Uiso 0.687(3) 1 calc R U P C 1
H15J H 0.759071 0.504848 0.280666 0.066 Uiso 0.687(3) 1 calc R U P C 1
C160 C 0.7567(12) 0.4496(10) 0.2889(6) 0.0551(16) Uani 0.313(3) 1 d D . P C 2
H16A H 0.763519 0.496901 0.295005 0.066 Uiso 0.313(3) 1 calc R U P C 2
H16B H 0.810377 0.430736 0.265215 0.066 Uiso 0.313(3) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -7 14 0.0279
-3 7 -14 0.0279
7 -8 -4 0.0524
-7 8 4 0.0524
-2 11 4 0.0286
2 -11 -4 0.0286
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 168.27(16) . . ?
C1 N1 C2 111.4(2) . . ?
C1 N1 C4 122.6(2) . . ?
C2 N1 C4 125.5(2) . . ?
C1 N2 C3 111.8(2) . . ?
C1 N2 C37 124.4(2) . . ?
C3 N2 C37 123.7(2) . . ?
N1 C1 Cu1 124.4(2) . . ?
N2 C1 Cu1 131.4(2) . . ?
N2 C1 N1 103.3(2) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N1 118.1(2) . . ?
C5 C4 C9 121.6(3) . . ?
C9 C4 N1 120.3(2) . . ?
C4 C5 C10 120.8(3) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 C10 120.9(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 C23 121.1(3) . . ?
C8 C7 C23 120.7(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.1(3) . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C24 120.0(3) . . ?
C8 C9 C4 117.9(3) . . ?
C8 C9 C24 122.1(3) . . ?
C5 C10 H10 106.5 . . ?
C5 C10 C11 111.2(2) . . ?
C5 C10 C17 111.3(2) . . ?
C11 C10 H10 106.5 . . ?
C11 C10 C17 114.4(2) . . ?
C17 C10 H10 106.5 . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 C16 119.0(3) . . ?
C16 C11 C10 122.2(3) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.6(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C10 119.0(3) . . ?
C22 C17 C10 123.1(3) . . ?
C22 C17 C18 117.7(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 121.2(3) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
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 107.1 . . ?
C25 C24 C9 111.5(2) . . ?
C25 C24 H24 107.1 . . ?
C31 C24 C9 111.4(2) . . ?
C31 C24 H24 107.1 . . ?
C31 C24 C25 112.2(2) . . ?
C26 C25 C24 123.0(3) . . ?
C26 C25 C30 118.7(3) . . ?
C30 C25 C24 118.3(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C24 121.8(3) . . ?
C36 C31 C24 119.3(3) . . ?
C36 C31 C32 118.8(3) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 N2 119.3(2) . . ?
C42 C37 N2 118.6(2) . . ?
C42 C37 C38 122.1(3) . . ?
C37 C38 C39 117.8(3) . . ?
C37 C38 C43 122.3(3) . . ?
C39 C38 C43 119.8(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(3) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 118.2(3) . . ?
C39 C40 C56 121.1(3) . . ?
C41 C40 C56 120.7(3) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.2(3) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C41 117.9(3) . . ?
C37 C42 C57 121.8(3) . . ?
C41 C42 C57 120.4(3) . . ?
C38 C43 H43 106.6 . . ?
C38 C43 C44 113.0(2) . . ?
C38 C43 C50 112.1(2) . . ?
C44 C43 H43 106.6 . . ?
C44 C43 C50 111.4(2) . . ?
C50 C43 H43 106.6 . . ?
C45 C44 C43 117.6(3) . . ?
C49 C44 C43 123.9(3) . . ?
C49 C44 C45 118.4(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 120.5(3) . . ?
C44 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C43 123.4(3) . . ?
C51 C50 C55 117.7(3) . . ?
C55 C50 C43 118.8(3) . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(4) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(4) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(4) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 C54 121.8(4) . . ?
C50 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
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 106.0 . . ?
C58 C57 C42 111.8(2) . . ?
C58 C57 H57 106.0 . . ?
C64 C57 C42 111.2(2) . . ?
C64 C57 H57 106.0 . . ?
C64 C57 C58 115.1(2) . . ?
C59 C58 C57 121.4(3) . . ?
C59 C58 C63 118.6(3) . . ?
C63 C58 C57 119.7(3) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.5(3) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(4) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.6(3) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.3(3) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.8(3) . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C57 123.2(3) . . ?
C69 C64 C57 119.0(3) . . ?
C69 C64 C65 117.7(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(3) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.9(3) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.7(3) . . ?
C69 C68 H68 120.2 . . ?
C64 C69 C68 121.4(3) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C71 C70 Cu1 169.8(4) . . ?
C70 C71 C72 179.0(5) . . ?
C73 C72 C71 122.3(4) . . ?
C73 C72 C77 116.0(3) . . ?
C77 C72 C71 121.6(4) . . ?
F1 C73 C72 118.4(3) . . ?
F1 C73 C74 117.6(3) . . ?
C72 C73 C74 123.9(4) . . ?
C73 C74 H74 120.7 . . ?
C75 C74 C73 118.7(4) . . ?
C75 C74 H74 120.7 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.1(4) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.3 . . ?
C77 C76 C75 119.4(4) . . ?
C77 C76 H76 120.3 . . ?
C72 C77 H77 119.1 . . ?
C76 C77 C72 121.9(4) . . ?
C76 C77 H77 119.1 . . ?
C147 Cu2 C78 174.16(14) . . ?
C78 N3 C79 111.3(2) . . ?
C78 N3 C81 118.8(2) . . ?
C79 N3 C81 129.0(2) . . ?
C78 N4 C80 111.2(2) . . ?
C78 N4 C114 121.0(2) . . ?
C80 N4 C114 127.8(2) . . ?
N3 C78 Cu2 127.5(2) . . ?
N4 C78 Cu2 127.8(2) . . ?
N4 C78 N3 104.5(2) . . ?
N3 C79 H79 126.7 . . ?
C80 C79 N3 106.5(3) . . ?
C80 C79 H79 126.7 . . ?
N4 C80 H80 126.7 . . ?
C79 C80 N4 106.6(3) . . ?
C79 C80 H80 126.7 . . ?
C82 C81 N3 119.3(3) . . ?
C86 C81 N3 117.8(3) . . ?
C86 C81 C82 122.6(3) . . ?
C81 C82 C87 120.7(3) . . ?
C83 C82 C81 117.3(3) . . ?
C83 C82 C87 121.9(3) . . ?
C82 C83 H83 119.2 . . ?
C82 C83 C84 121.7(3) . . ?
C84 C83 H83 119.2 . . ?
C83 C84 C100 119.9(3) . . ?
C85 C84 C83 118.8(3) . . ?
C85 C84 C100 121.3(3) . . ?
C84 C85 H85 119.1 . . ?
C84 C85 C86 121.7(3) . . ?
C86 C85 H85 119.1 . . ?
C81 C86 C85 117.7(3) . . ?
C81 C86 C101 119.2(3) . . ?
C85 C86 C101 123.0(3) . . ?
C82 C87 H87 106.4 . . ?
C82 C87 C88 110.8(3) . . ?
C82 C87 C94 113.2(3) . . ?
C88 C87 H87 106.4 . . ?
C94 C87 H87 106.4 . . ?
C94 C87 C88 113.0(3) . . ?
C89 C88 C87 118.5(3) . . ?
C93 C88 C87 122.9(3) . . ?
C93 C88 C89 118.6(3) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.4(3) . . ?
C90 C89 H89 119.8 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.1(4) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 120.4 . . ?
C92 C91 C90 119.2(4) . . ?
C92 C91 H91 120.4 . . ?
C91 C92 H92 119.5 . . ?
C91 C92 C93 121.0(4) . . ?
C93 C92 H92 119.5 . . ?
C88 C93 C92 120.5(4) . . ?
C88 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C95 C94 C87 118.9(3) . . ?
C99 C94 C87 123.4(3) . . ?
C99 C94 C95 117.7(4) . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(4) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 119.4 . . ?
C97 C96 C95 121.2(4) . . ?
C97 C96 H96 119.4 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.2(4) . . ?
C98 C97 H97 120.4 . . ?
C97 C98 H98 119.7 . . ?
C97 C98 C99 120.7(5) . . ?
C99 C98 H98 119.7 . . ?
C94 C99 C98 121.2(4) . . ?
C94 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
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 106.1 . . ?
C86 C101 C102 109.5(3) . . ?
C86 C101 C108 114.6(3) . . ?
C102 C101 H101 106.1 . . ?
C108 C101 H101 106.1 . . ?
C108 C101 C102 113.7(3) . . ?
C103 C102 C101 121.7(4) . . ?
C107 C102 C101 120.7(4) . . ?
C107 C102 C103 117.5(4) . . ?
C102 C103 H103 119.1 . . ?
C104 C103 C102 121.7(4) . . ?
C104 C103 H103 119.1 . . ?
C103 C104 H104 120.7 . . ?
C105 C104 C103 118.5(4) . . ?
C105 C104 H104 120.7 . . ?
C104 C105 H105 118.9 . . ?
C106 C105 C104 122.2(5) . . ?
C106 C105 H105 118.9 . . ?
C105 C106 H106 120.4 . . ?
C105 C106 C107 119.2(5) . . ?
C107 C106 H106 120.4 . . ?
C102 C107 C106 120.8(4) . . ?
C102 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C109 C108 C101 118.8(3) . . ?
C113 C108 C101 123.0(3) . . ?
C113 C108 C109 118.1(3) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 C108 121.5(4) . . ?
C110 C109 H109 119.3 . . ?
C109 C110 H110 120.2 . . ?
C109 C110 C111 119.6(4) . . ?
C111 C110 H110 120.2 . . ?
C110 C111 H111 120.3 . . ?
C112 C111 C110 119.5(4) . . ?
C112 C111 H111 120.3 . . ?
C111 C112 H112 120.1 . . ?
C111 C112 C113 119.8(4) . . ?
C113 C112 H112 120.1 . . ?
C108 C113 C112 121.5(3) . . ?
C108 C113 H113 119.2 . . ?
C112 C113 H113 119.2 . . ?
C115 C114 N4 119.5(3) . . ?
C115 C114 C119 122.4(3) . . ?
C119 C114 N4 117.9(3) . . ?
C114 C115 C116 117.5(3) . . ?
C114 C115 C120 120.4(3) . . ?
C116 C115 C120 122.1(3) . . ?
C115 C116 H116 119.1 . . ?
C117 C116 C115 121.8(3) . . ?
C117 C116 H116 119.1 . . ?
C116 C117 C118 118.9(3) . . ?
C116 C117 C133 120.7(3) . . ?
C118 C117 C133 120.4(3) . . ?
C117 C118 H118 119.3 . . ?
C117 C118 C119 121.4(3) . . ?
C119 C118 H118 119.3 . . ?
C114 C119 C134 119.3(2) . . ?
C118 C119 C114 117.9(3) . . ?
C118 C119 C134 122.7(3) . . ?
C115 C120 H120 105.5 . . ?
C115 C120 C121 112.6(2) . . ?
C115 C120 C127 112.3(3) . . ?
C121 C120 H120 105.5 . . ?
C127 C120 H120 105.5 . . ?
C127 C120 C121 114.6(3) . . ?
C122 C121 C120 118.4(3) . . ?
C126 C121 C120 122.9(3) . . ?
C126 C121 C122 118.4(3) . . ?
C121 C122 H122 119.3 . . ?
C123 C122 C121 121.3(3) . . ?
C123 C122 H122 119.3 . . ?
C122 C123 H123 120.1 . . ?
C124 C123 C122 119.7(3) . . ?
C124 C123 H123 120.1 . . ?
C123 C124 H124 120.2 . . ?
C125 C124 C123 119.5(3) . . ?
C125 C124 H124 120.2 . . ?
C124 C125 H125 119.7 . . ?
C124 C125 C126 120.6(3) . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 120.3(3) . . ?
C121 C126 H126 119.8 . . ?
C125 C126 H126 119.8 . . ?
C128 C127 C120 117.7(3) . . ?
C132 C127 C120 123.4(3) . . ?
C132 C127 C128 118.9(3) . . ?
C127 C128 H128 119.7 . . ?
C129 C128 C127 120.5(4) . . ?
C129 C128 H128 119.7 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.0(4) . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.1 . . ?
C131 C130 C129 119.9(4) . . ?
C131 C130 H130 120.1 . . ?
C130 C131 H131 119.9 . . ?
C130 C131 C132 120.1(4) . . ?
C132 C131 H131 119.9 . . ?
C127 C132 C131 120.5(4) . . ?
C127 C132 H132 119.7 . . ?
C131 C132 H132 119.7 . . ?
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 106.0 . . ?
C119 C134 C141 109.3(2) . . ?
C135 C134 C119 113.6(2) . . ?
C135 C134 H134 106.0 . . ?
C135 C134 C141 115.2(2) . . ?
C141 C134 H134 106.0 . . ?
C136 C135 C134 118.5(3) . . ?
C140 C135 C134 122.8(3) . . ?
C140 C135 C136 118.6(3) . . ?
C135 C136 H136 119.6 . . ?
C137 C136 C135 120.8(3) . . ?
C137 C136 H136 119.6 . . ?
C136 C137 H137 120.0 . . ?
C136 C137 C138 120.0(3) . . ?
C138 C137 H137 120.0 . . ?
C137 C138 H138 120.2 . . ?
C139 C138 C137 119.6(3) . . ?
C139 C138 H138 120.2 . . ?
C138 C139 H139 119.7 . . ?
C138 C139 C140 120.6(3) . . ?
C140 C139 H139 119.7 . . ?
C135 C140 C139 120.4(3) . . ?
C135 C140 H140 119.8 . . ?
C139 C140 H140 119.8 . . ?
C142 C141 C134 121.9(3) . . ?
C142 C141 C146 118.2(3) . . ?
C146 C141 C134 119.9(3) . . ?
C141 C142 H142 119.4 . . ?
C141 C142 C143 121.3(3) . . ?
C143 C142 H142 119.4 . . ?
C142 C143 H143 120.1 . . ?
C144 C143 C142 119.8(3) . . ?
C144 C143 H143 120.1 . . ?
C143 C144 H144 120.3 . . ?
C145 C144 C143 119.5(3) . . ?
C145 C144 H144 120.3 . . ?
C144 C145 H145 119.8 . . ?
C144 C145 C146 120.4(3) . . ?
C146 C145 H145 119.8 . . ?
C141 C146 H146 119.6 . . ?
C145 C146 C141 120.8(3) . . ?
C145 C146 H146 119.6 . . ?
C148 C147 Cu2 176.6(3) . . ?
C147 C148 C149 179.5(4) . . ?
C150 C149 C148 121.9(3) . . ?
C154 C149 C148 121.4(3) . . ?
C154 C149 C150 116.7(3) . . ?
C149 C150 H150 119.4 . . ?
C151 C150 C149 121.2(3) . . ?
C151 C150 H150 119.4 . . ?
C150 C151 H151 119.7 . . ?
C150 C151 C152 120.5(3) . . ?
C152 C151 H151 119.7 . . ?
C151 C152 H152 120.3 . . ?
C151 C152 C153 119.5(3) . . ?
C153 C152 H152 120.3 . . ?
C152 C153 H153 120.3 . . ?
C154 C153 C152 119.3(3) . . ?
C154 C153 H153 120.3 . . ?
F2 C154 C149 118.3(3) . . ?
F2 C154 C153 119.1(3) . . ?
C153 C154 C149 122.7(3) . . ?
Cl1A C155 H15A 108.8 . . ?
Cl1A C155 H15B 108.8 . . ?
Cl2A C155 Cl1A 113.6(3) . . ?
Cl2A C155 H15A 108.8 . . ?
Cl2A C155 H15B 108.8 . . ?
H15A C155 H15B 107.7 . . ?
Cl1B C156 H15C 110.4 . . ?
Cl1B C156 H15D 110.4 . . ?
Cl2B C156 Cl1B 106.7(9) . . ?
Cl2B C156 H15C 110.4 . . ?
Cl2B C156 H15D 110.4 . . ?
H15C C156 H15D 108.6 . . ?
Cl3A C157 H15E 109.6 . . ?
Cl3A C157 H15F 109.6 . . ?
Cl4A C157 Cl3A 110.3(4) . . ?
Cl4A C157 H15E 109.6 . . ?
Cl4A C157 H15F 109.6 . . ?
H15E C157 H15F 108.1 . . ?
Cl3B C158 H15G 109.3 . . ?
Cl3B C158 H15H 109.3 . . ?
Cl4B C158 Cl3B 111.5(8) . . ?
Cl4B C158 H15G 109.3 . . ?
Cl4B C158 H15H 109.3 . . ?
H15G C158 H15H 108.0 . . ?
Cl5A C159 H15I 108.7 . . ?
Cl5A C159 H15J 108.7 . . ?
Cl6A C159 Cl5A 114.4(3) . . ?
Cl6A C159 H15I 108.7 . . ?
Cl6A C159 H15J 108.7 . . ?
H15I C159 H15J 107.6 . . ?
Cl5B C160 Cl6B 123.1(7) . . ?
Cl5B C160 H16A 106.6 . . ?
Cl5B C160 H16B 106.6 . . ?
Cl6B C160 H16A 106.6 . . ?
Cl6B C160 H16B 106.6 . . ?
H16A C160 H16B 106.5 . . ?
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 1.902(3) . ?
Cu1 C70 1.887(4) . ?
F1 C73 1.347(5) . ?
N1 C1 1.367(4) . ?
N1 C2 1.384(4) . ?
N1 C4 1.442(4) . ?
N2 C1 1.365(4) . ?
N2 C3 1.376(4) . ?
N2 C37 1.447(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 C9 1.404(4) . ?
C5 C6 1.395(4) . ?
C5 C10 1.519(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C7 C8 1.399(4) . ?
C7 C23 1.507(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 C24 1.534(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.526(4) . ?
C10 C17 1.528(4) . ?
C11 C12 1.388(5) . ?
C11 C16 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(4) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.524(4) . ?
C24 C31 1.522(4) . ?
C25 C26 1.390(5) . ?
C25 C30 1.398(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C36 1.387(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(4) . ?
C37 C42 1.392(4) . ?
C38 C39 1.401(4) . ?
C38 C43 1.515(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(4) . ?
C40 C41 1.394(4) . ?
C40 C56 1.500(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(4) . ?
C42 C57 1.529(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.527(4) . ?
C43 C50 1.537(4) . ?
C44 C45 1.394(4) . ?
C44 C49 1.386(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.371(5) . ?
C50 C55 1.375(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.362(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.364(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(6) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.529(4) . ?
C57 C64 1.526(4) . ?
C58 C59 1.390(5) . ?
C58 C63 1.397(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.396(5) . ?
C64 C69 1.393(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.372(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.211(6) . ?
C71 C72 1.441(5) . ?
C72 C73 1.375(6) . ?
C72 C77 1.417(6) . ?
C73 C74 1.385(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.376(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.407(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.372(6) . ?
C77 H77 0.9500 . ?
Cu2 C78 1.892(3) . ?
Cu2 C147 1.860(3) . ?
F2 C154 1.325(4) . ?
N3 C78 1.355(4) . ?
N3 C79 1.387(4) . ?
N3 C81 1.441(4) . ?
N4 C78 1.353(4) . ?
N4 C80 1.390(4) . ?
N4 C114 1.438(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.350(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.405(5) . ?
C81 C86 1.391(4) . ?
C82 C83 1.393(5) . ?
C82 C87 1.515(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.398(5) . ?
C84 C85 1.387(5) . ?
C84 C100 1.514(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.396(4) . ?
C86 C101 1.523(5) . ?
C87 H87 1.0000 . ?
C87 C88 1.537(4) . ?
C87 C94 1.530(5) . ?
C88 C89 1.399(5) . ?
C88 C93 1.378(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.388(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.389(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.368(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.389(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.391(5) . ?
C94 C99 1.384(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.413(7) . ?
C96 H96 0.9500 . ?
C96 C97 1.353(8) . ?
C97 H97 0.9500 . ?
C97 C98 1.367(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.396(6) . ?
C99 H99 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 1.0000 . ?
C101 C102 1.542(5) . ?
C101 C108 1.524(5) . ?
C102 C103 1.401(6) . ?
C102 C107 1.369(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.397(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.354(8) . ?
C105 H105 0.9500 . ?
C105 C106 1.352(8) . ?
C106 H106 0.9500 . ?
C106 C107 1.422(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.388(5) . ?
C108 C113 1.365(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.367(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.394(7) . ?
C111 H111 0.9500 . ?
C111 C112 1.372(6) . ?
C112 H112 0.9500 . ?
C112 C113 1.385(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.395(4) . ?
C114 C119 1.398(4) . ?
C115 C116 1.398(4) . ?
C115 C120 1.520(4) . ?
C116 H116 0.9500 . ?
C116 C117 1.391(4) . ?
C117 C118 1.392(4) . ?
C117 C133 1.510(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.397(4) . ?
C119 C134 1.523(4) . ?
C120 H120 1.0000 . ?
C120 C121 1.534(4) . ?
C120 C127 1.527(4) . ?
C121 C122 1.393(5) . ?
C121 C126 1.391(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.392(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.387(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.383(5) . ?
C125 H125 0.9500 . ?
C125 C126 1.397(5) . ?
C126 H126 0.9500 . ?
C127 C128 1.405(5) . ?
C127 C132 1.385(5) . ?
C128 H128 0.9500 . ?
C128 C129 1.385(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.390(7) . ?
C130 H130 0.9500 . ?
C130 C131 1.385(7) . ?
C131 H131 0.9500 . ?
C131 C132 1.397(5) . ?
C132 H132 0.9500 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 H134 1.0000 . ?
C134 C135 1.523(4) . ?
C134 C141 1.526(4) . ?
C135 C136 1.399(5) . ?
C135 C140 1.387(4) . ?
C136 H136 0.9500 . ?
C136 C137 1.385(5) . ?
C137 H137 0.9500 . ?
C137 C138 1.391(6) . ?
C138 H138 0.9500 . ?
C138 C139 1.374(6) . ?
C139 H139 0.9500 . ?
C139 C140 1.397(5) . ?
C140 H140 0.9500 . ?
C141 C142 1.391(4) . ?
C141 C146 1.397(4) . ?
C142 H142 0.9500 . ?
C142 C143 1.392(5) . ?
C143 H143 0.9500 . ?
C143 C144 1.392(5) . ?
C144 H144 0.9500 . ?
C144 C145 1.387(6) . ?
C145 H145 0.9500 . ?
C145 C146 1.390(5) . ?
C146 H146 0.9500 . ?
C147 C148 1.198(5) . ?
C148 C149 1.440(4) . ?
C149 C150 1.408(5) . ?
C149 C154 1.391(5) . ?
C150 H150 0.9500 . ?
C150 C151 1.382(5) . ?
C151 H151 0.9500 . ?
C151 C152 1.388(5) . ?
C152 H152 0.9500 . ?
C152 C153 1.389(5) . ?
C153 H153 0.9500 . ?
C153 C154 1.386(5) . ?
Cl1A C155 1.747(5) . ?
Cl2A C155 1.734(5) . ?
C155 H15A 0.9900 . ?
C155 H15B 0.9900 . ?
Cl1B C156 1.763(10) . ?
Cl2B C156 1.749(10) . ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
Cl3A C157 1.750(7) . ?
Cl4A C157 1.739(6) . ?
C157 H15E 0.9900 . ?
C157 H15F 0.9900 . ?
Cl3B C158 1.746(10) . ?
Cl4B C158 1.736(10) . ?
C158 H15G 0.9900 . ?
C158 H15H 0.9900 . ?
Cl5A C159 1.713(6) . ?
Cl5B C160 1.779(9) . ?
Cl6A C159 1.708(6) . ?
Cl6B C160 1.780(9) . ?
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
F1 C73 C74 C75 176.1(3) . . . . ?
N1 C2 C3 N2 -0.2(3) . . . . ?
N1 C4 C5 C6 179.6(3) . . . . ?
N1 C4 C5 C10 -3.2(4) . . . . ?
N1 C4 C9 C8 -178.9(3) . . . . ?
N1 C4 C9 C24 1.8(4) . . . . ?
N2 C37 C38 C39 -177.8(2) . . . . ?
N2 C37 C38 C43 5.1(4) . . . . ?
N2 C37 C42 C41 179.3(2) . . . . ?
N2 C37 C42 C57 1.1(4) . . . . ?
C1 Cu1 C70 C71 3(3) . . . . ?
C1 N1 C2 C3 -0.5(3) . . . . ?
C1 N1 C4 C5 -92.7(3) . . . . ?
C1 N1 C4 C9 88.0(3) . . . . ?
C1 N2 C3 C2 0.8(3) . . . . ?
C1 N2 C37 C38 83.1(3) . . . . ?
C1 N2 C37 C42 -98.1(3) . . . . ?
C2 N1 C1 Cu1 -168.98(19) . . . . ?
C2 N1 C1 N2 0.9(3) . . . . ?
C2 N1 C4 C5 78.1(3) . . . . ?
C2 N1 C4 C9 -101.2(3) . . . . ?
C3 N2 C1 Cu1 167.8(2) . . . . ?
C3 N2 C1 N1 -1.1(3) . . . . ?
C3 N2 C37 C38 -97.6(3) . . . . ?
C3 N2 C37 C42 81.2(3) . . . . ?
C4 N1 C1 Cu1 3.0(4) . . . . ?
C4 N1 C1 N2 172.9(2) . . . . ?
C4 N1 C2 C3 -172.2(2) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C4 C5 C10 C11 139.4(3) . . . . ?
C4 C5 C10 C17 -91.8(3) . . . . ?
C4 C9 C24 C25 62.7(3) . . . . ?
C4 C9 C24 C31 -171.1(3) . . . . ?
C5 C4 C9 C8 1.8(4) . . . . ?
C5 C4 C9 C24 -177.5(3) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C5 C6 C7 C23 179.7(3) . . . . ?
C5 C10 C11 C12 -89.5(3) . . . . ?
C5 C10 C11 C16 88.0(3) . . . . ?
C5 C10 C17 C18 175.5(3) . . . . ?
C5 C10 C17 C22 -0.9(4) . . . . ?
C6 C5 C10 C11 -43.5(4) . . . . ?
C6 C5 C10 C17 85.4(3) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C7 C8 C9 C4 -1.4(4) . . . . ?
C7 C8 C9 C24 177.8(3) . . . . ?
C8 C9 C24 C25 -116.5(3) . . . . ?
C8 C9 C24 C31 9.7(4) . . . . ?
C9 C4 C5 C6 -1.1(4) . . . . ?
C9 C4 C5 C10 176.1(3) . . . . ?
C9 C24 C25 C26 31.2(4) . . . . ?
C9 C24 C25 C30 -148.0(3) . . . . ?
C9 C24 C31 C32 -80.6(3) . . . . ?
C9 C24 C31 C36 95.7(3) . . . . ?
C10 C5 C6 C7 -177.2(3) . . . . ?
C10 C11 C12 C13 177.4(3) . . . . ?
C10 C11 C16 C15 -176.7(3) . . . . ?
C10 C17 C18 C19 -176.7(3) . . . . ?
C10 C17 C22 C21 175.4(3) . . . . ?
C11 C10 C17 C18 -57.4(4) . . . . ?
C11 C10 C17 C22 126.2(3) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C11 C16 C15 0.8(5) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C16 C11 C12 C13 -0.2(5) . . . . ?
C17 C10 C11 C12 143.4(3) . . . . ?
C17 C10 C11 C16 -39.1(4) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C18 C17 C22 C21 -1.0(5) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C17 1.2(5) . . . . ?
C22 C17 C18 C19 -0.1(5) . . . . ?
C23 C7 C8 C9 -179.0(3) . . . . ?
C24 C25 C26 C27 -177.3(3) . . . . ?
C24 C25 C30 C29 177.0(3) . . . . ?
C24 C31 C32 C33 173.8(3) . . . . ?
C24 C31 C36 C35 -174.5(3) . . . . ?
C25 C24 C31 C32 45.3(4) . . . . ?
C25 C24 C31 C36 -138.5(3) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C25 C30 C29 -2.1(4) . . . . ?
C26 C27 C28 C29 -1.8(5) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C29 C30 C25 0.5(5) . . . . ?
C30 C25 C26 C27 1.8(4) . . . . ?
C31 C24 C25 C26 -94.5(3) . . . . ?
C31 C24 C25 C30 86.3(3) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C31 C36 C35 1.9(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C34 C35 C36 C31 0.0(5) . . . . ?
C36 C31 C32 C33 -2.5(5) . . . . ?
C37 N2 C1 Cu1 -12.8(4) . . . . ?
C37 N2 C1 N1 178.3(2) . . . . ?
C37 N2 C3 C2 -178.6(2) . . . . ?
C37 C38 C39 C40 -2.4(4) . . . . ?
C37 C38 C43 C44 96.3(3) . . . . ?
C37 C38 C43 C50 -136.8(3) . . . . ?
C37 C42 C57 C58 102.9(3) . . . . ?
C37 C42 C57 C64 -127.0(3) . . . . ?
C38 C37 C42 C41 -2.0(4) . . . . ?
C38 C37 C42 C57 179.9(3) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C38 C39 C40 C56 179.9(3) . . . . ?
C38 C43 C44 C45 -162.8(3) . . . . ?
C38 C43 C44 C49 21.8(4) . . . . ?
C38 C43 C50 C51 -117.7(4) . . . . ?
C38 C43 C50 C55 65.9(4) . . . . ?
C39 C38 C43 C44 -80.8(3) . . . . ?
C39 C38 C43 C50 46.1(4) . . . . ?
C39 C40 C41 C42 1.8(4) . . . . ?
C40 C41 C42 C37 -0.7(4) . . . . ?
C40 C41 C42 C57 177.5(3) . . . . ?
C41 C42 C57 C58 -75.3(3) . . . . ?
C41 C42 C57 C64 54.9(4) . . . . ?
C42 C37 C38 C39 3.5(4) . . . . ?
C42 C37 C38 C43 -173.6(3) . . . . ?
C42 C57 C58 C59 -20.5(4) . . . . ?
C42 C57 C58 C63 166.0(3) . . . . ?
C42 C57 C64 C65 -79.4(4) . . . . ?
C42 C57 C64 C69 97.4(3) . . . . ?
C43 C38 C39 C40 174.8(3) . . . . ?
C43 C44 C45 C46 -174.4(3) . . . . ?
C43 C44 C49 C48 174.6(3) . . . . ?
C43 C50 C51 C52 -177.2(5) . . . . ?
C43 C50 C55 C54 178.1(4) . . . . ?
C44 C43 C50 C51 10.1(5) . . . . ?
C44 C43 C50 C55 -166.4(3) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
C45 C44 C49 C48 -0.8(4) . . . . ?
C45 C46 C47 C48 -0.8(5) . . . . ?
C46 C47 C48 C49 1.3(5) . . . . ?
C47 C48 C49 C44 -0.5(5) . . . . ?
C49 C44 C45 C46 1.4(5) . . . . ?
C50 C43 C44 C45 70.0(3) . . . . ?
C50 C43 C44 C49 -105.5(3) . . . . ?
C50 C51 C52 C53 -0.7(9) . . . . ?
C51 C50 C55 C54 1.4(6) . . . . ?
C51 C52 C53 C54 1.4(9) . . . . ?
C52 C53 C54 C55 -0.7(8) . . . . ?
C53 C54 C55 C50 -0.7(7) . . . . ?
C55 C50 C51 C52 -0.7(7) . . . . ?
C56 C40 C41 C42 -178.3(3) . . . . ?
C57 C58 C59 C60 -174.2(3) . . . . ?
C57 C58 C63 C62 174.1(4) . . . . ?
C57 C64 C65 C66 174.2(3) . . . . ?
C57 C64 C69 C68 -176.2(3) . . . . ?
C58 C57 C64 C65 49.0(4) . . . . ?
C58 C57 C64 C69 -134.2(3) . . . . ?
C58 C59 C60 C61 0.6(6) . . . . ?
C59 C58 C63 C62 0.4(6) . . . . ?
C59 C60 C61 C62 -0.2(7) . . . . ?
C60 C61 C62 C63 -0.1(7) . . . . ?
C61 C62 C63 C58 0.0(7) . . . . ?
C63 C58 C59 C60 -0.6(5) . . . . ?
C64 C57 C58 C59 -148.6(3) . . . . ?
C64 C57 C58 C63 37.9(4) . . . . ?
C64 C65 C66 C67 2.3(6) . . . . ?
C65 C64 C69 C68 0.8(5) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C66 C67 C68 C69 -2.2(5) . . . . ?
C67 C68 C69 C64 1.7(5) . . . . ?
C69 C64 C65 C66 -2.8(5) . . . . ?
C71 C72 C73 F1 5.5(6) . . . . ?
C71 C72 C73 C74 -178.0(4) . . . . ?
C71 C72 C77 C76 178.9(4) . . . . ?
C72 C73 C74 C75 -0.5(6) . . . . ?
C73 C72 C77 C76 -0.1(6) . . . . ?
C73 C74 C75 C76 -0.9(6) . . . . ?
C74 C75 C76 C77 1.7(6) . . . . ?
C75 C76 C77 C72 -1.2(6) . . . . ?
C77 C72 C73 F1 -175.6(3) . . . . ?
C77 C72 C73 C74 1.0(6) . . . . ?
N3 C79 C80 N4 -0.9(4) . . . . ?
N3 C81 C82 C83 171.1(3) . . . . ?
N3 C81 C82 C87 -12.6(4) . . . . ?
N3 C81 C86 C85 -169.9(3) . . . . ?
N3 C81 C86 C101 14.8(4) . . . . ?
N4 C114 C115 C116 177.3(2) . . . . ?
N4 C114 C115 C120 -2.8(4) . . . . ?
N4 C114 C119 C118 -176.0(2) . . . . ?
N4 C114 C119 C134 7.4(4) . . . . ?
C78 N3 C79 C80 1.0(4) . . . . ?
C78 N3 C81 C82 -87.2(4) . . . . ?
C78 N3 C81 C86 87.1(4) . . . . ?
C78 N4 C80 C79 0.5(4) . . . . ?
C78 N4 C114 C115 -96.1(3) . . . . ?
C78 N4 C114 C119 79.8(3) . . . . ?
C79 N3 C78 Cu2 -175.7(2) . . . . ?
C79 N3 C78 N4 -0.7(3) . . . . ?
C79 N3 C81 C82 105.1(4) . . . . ?
C79 N3 C81 C86 -80.6(4) . . . . ?
C80 N4 C78 Cu2 175.0(2) . . . . ?
C80 N4 C78 N3 0.1(3) . . . . ?
C80 N4 C114 C115 85.8(4) . . . . ?
C80 N4 C114 C119 -98.3(4) . . . . ?
C81 N3 C78 Cu2 14.6(4) . . . . ?
C81 N3 C78 N4 -170.5(3) . . . . ?
C81 N3 C79 C80 169.5(3) . . . . ?
C81 C82 C83 C84 -1.0(5) . . . . ?
C81 C82 C87 C88 -76.2(4) . . . . ?
C81 C82 C87 C94 155.7(3) . . . . ?
C81 C86 C101 C102 83.7(3) . . . . ?
C81 C86 C101 C108 -147.2(3) . . . . ?
C82 C81 C86 C85 4.2(4) . . . . ?
C82 C81 C86 C101 -171.1(3) . . . . ?
C82 C83 C84 C85 3.2(5) . . . . ?
C82 C83 C84 C100 -176.4(3) . . . . ?
C82 C87 C88 C89 170.2(3) . . . . ?
C82 C87 C88 C93 -10.8(5) . . . . ?
C82 C87 C94 C95 -73.6(4) . . . . ?
C82 C87 C94 C99 105.6(4) . . . . ?
C83 C82 C87 C88 99.9(4) . . . . ?
C83 C82 C87 C94 -28.3(4) . . . . ?
C83 C84 C85 C86 -1.8(5) . . . . ?
C84 C85 C86 C81 -1.8(5) . . . . ?
C84 C85 C86 C101 173.3(3) . . . . ?
C85 C86 C101 C102 -91.3(4) . . . . ?
C85 C86 C101 C108 37.8(4) . . . . ?
C86 C81 C82 C83 -2.8(4) . . . . ?
C86 C81 C82 C87 173.4(3) . . . . ?
C86 C101 C102 C103 33.4(4) . . . . ?
C86 C101 C102 C107 -146.6(4) . . . . ?
C86 C101 C108 C109 80.1(4) . . . . ?
C86 C101 C108 C113 -103.5(4) . . . . ?
C87 C82 C83 C84 -177.1(3) . . . . ?
C87 C88 C89 C90 -178.5(3) . . . . ?
C87 C88 C93 C92 -180.0(5) . . . . ?
C87 C94 C95 C96 -179.6(4) . . . . ?
C87 C94 C99 C98 180.0(3) . . . . ?
C88 C87 C94 C95 159.5(3) . . . . ?
C88 C87 C94 C99 -21.4(4) . . . . ?
C88 C89 C90 C91 -3.0(6) . . . . ?
C89 C88 C93 C92 -0.9(7) . . . . ?
C89 C90 C91 C92 2.0(8) . . . . ?
C90 C91 C92 C93 -0.5(10) . . . . ?
C91 C92 C93 C88 0.0(9) . . . . ?
C93 C88 C89 C90 2.4(6) . . . . ?
C94 C87 C88 C89 -61.6(4) . . . . ?
C94 C87 C88 C93 117.5(4) . . . . ?
C94 C95 C96 C97 -0.4(7) . . . . ?
C95 C94 C99 C98 -0.8(5) . . . . ?
C95 C96 C97 C98 -0.6(7) . . . . ?
C96 C97 C98 C99 0.9(7) . . . . ?
C97 C98 C99 C94 -0.2(6) . . . . ?
C99 C94 C95 C96 1.1(6) . . . . ?
C100 C84 C85 C86 177.9(3) . . . . ?
C101 C102 C103 C104 178.3(4) . . . . ?
C101 C102 C107 C106 -179.9(4) . . . . ?
C101 C108 C109 C110 176.3(5) . . . . ?
C101 C108 C113 C112 -176.9(4) . . . . ?
C102 C101 C108 C109 -152.9(4) . . . . ?
C102 C101 C108 C113 23.5(5) . . . . ?
C102 C103 C104 C105 3.1(6) . . . . ?
C103 C102 C107 C106 0.0(7) . . . . ?
C103 C104 C105 C106 -2.9(7) . . . . ?
C104 C105 C106 C107 1.3(8) . . . . ?
C105 C106 C107 C102 0.2(8) . . . . ?
C107 C102 C103 C104 -1.7(6) . . . . ?
C108 C101 C102 C103 -96.2(4) . . . . ?
C108 C101 C102 C107 83.7(4) . . . . ?
C108 C109 C110 C111 0.2(9) . . . . ?
C109 C108 C113 C112 -0.5(6) . . . . ?
C109 C110 C111 C112 0.7(8) . . . . ?
C110 C111 C112 C113 -1.5(7) . . . . ?
C111 C112 C113 C108 1.4(7) . . . . ?
C113 C108 C109 C110 -0.3(8) . . . . ?
C114 N4 C78 Cu2 -3.4(4) . . . . ?
C114 N4 C78 N3 -178.3(3) . . . . ?
C114 N4 C80 C79 178.8(3) . . . . ?
C114 C115 C116 C117 -2.0(4) . . . . ?
C114 C115 C120 C121 139.8(3) . . . . ?
C114 C115 C120 C127 -89.1(3) . . . . ?
C114 C119 C134 C135 -158.0(3) . . . . ?
C114 C119 C134 C141 71.8(3) . . . . ?
C115 C114 C119 C118 -0.1(4) . . . . ?
C115 C114 C119 C134 -176.7(3) . . . . ?
C115 C116 C117 C118 1.1(4) . . . . ?
C115 C116 C117 C133 -177.5(3) . . . . ?
C115 C120 C121 C122 -53.2(4) . . . . ?
C115 C120 C121 C126 132.8(3) . . . . ?
C115 C120 C127 C128 155.5(3) . . . . ?
C115 C120 C127 C132 -24.4(4) . . . . ?
C116 C115 C120 C121 -40.3(4) . . . . ?
C116 C115 C120 C127 90.9(3) . . . . ?
C116 C117 C118 C119 0.3(4) . . . . ?
C117 C118 C119 C114 -0.8(4) . . . . ?
C117 C118 C119 C134 175.6(3) . . . . ?
C118 C119 C134 C135 25.6(4) . . . . ?
C118 C119 C134 C141 -104.6(3) . . . . ?
C119 C114 C115 C116 1.5(4) . . . . ?
C119 C114 C115 C120 -178.5(3) . . . . ?
C119 C134 C135 C136 71.6(3) . . . . ?
C119 C134 C135 C140 -111.5(3) . . . . ?
C119 C134 C141 C142 36.2(4) . . . . ?
C119 C134 C141 C146 -139.9(3) . . . . ?
C120 C115 C116 C117 178.0(3) . . . . ?
C120 C121 C122 C123 -173.6(3) . . . . ?
C120 C121 C126 C125 172.7(3) . . . . ?
C120 C127 C128 C129 -178.9(3) . . . . ?
C120 C127 C132 C131 179.6(3) . . . . ?
C121 C120 C127 C128 -74.4(4) . . . . ?
C121 C120 C127 C132 105.7(4) . . . . ?
C121 C122 C123 C124 0.6(5) . . . . ?
C122 C121 C126 C125 -1.4(5) . . . . ?
C122 C123 C124 C125 -1.1(5) . . . . ?
C123 C124 C125 C126 0.4(5) . . . . ?
C124 C125 C126 C121 0.8(5) . . . . ?
C126 C121 C122 C123 0.7(5) . . . . ?
C127 C120 C121 C122 176.9(3) . . . . ?
C127 C120 C121 C126 2.9(4) . . . . ?
C127 C128 C129 C130 -1.3(6) . . . . ?
C128 C127 C132 C131 -0.3(5) . . . . ?
C128 C129 C130 C131 1.0(6) . . . . ?
C129 C130 C131 C132 -0.4(6) . . . . ?
C130 C131 C132 C127 0.0(6) . . . . ?
C132 C127 C128 C129 0.9(5) . . . . ?
C133 C117 C118 C119 179.0(3) . . . . ?
C134 C135 C136 C137 176.9(3) . . . . ?
C134 C135 C140 C139 -176.7(3) . . . . ?
C134 C141 C142 C143 -175.2(3) . . . . ?
C134 C141 C146 C145 174.6(3) . . . . ?
C135 C134 C141 C142 -93.1(3) . . . . ?
C135 C134 C141 C146 90.8(3) . . . . ?
C135 C136 C137 C138 -0.5(5) . . . . ?
C136 C135 C140 C139 0.2(4) . . . . ?
C136 C137 C138 C139 0.9(5) . . . . ?
C137 C138 C139 C140 -0.9(5) . . . . ?
C138 C139 C140 C135 0.3(5) . . . . ?
C140 C135 C136 C137 -0.1(5) . . . . ?
C141 C134 C135 C136 -161.3(3) . . . . ?
C141 C134 C135 C140 15.6(4) . . . . ?
C141 C142 C143 C144 0.3(5) . . . . ?
C142 C141 C146 C145 -1.7(5) . . . . ?
C142 C143 C144 C145 -0.8(5) . . . . ?
C143 C144 C145 C146 0.1(6) . . . . ?
C144 C145 C146 C141 1.2(5) . . . . ?
C146 C141 C142 C143 1.0(5) . . . . ?
C148 C149 C150 C151 178.6(3) . . . . ?
C148 C149 C154 F2 0.0(5) . . . . ?
C148 C149 C154 C153 -178.9(3) . . . . ?
C149 C150 C151 C152 0.6(5) . . . . ?
C150 C149 C154 F2 179.1(3) . . . . ?
C150 C149 C154 C153 0.2(5) . . . . ?
C150 C151 C152 C153 -0.3(5) . . . . ?
C151 C152 C153 C154 0.0(5) . . . . ?
C152 C153 C154 F2 -178.9(3) . . . . ?
C152 C153 C154 C149 0.1(5) . . . . ?
C154 C149 C150 C151 -0.5(5) . . . . ?
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
2.6609 -7.2932 14.0798 -0.0649 -0.0202 -0.9977
-2.6609 7.2932 -14.0798 0.0649 0.0202 0.9977
6.5468 -8.1091 -4.4662 -0.9586 -0.2846 0.0092
-6.5468 8.1091 4.4662 0.9586 0.2846 -0.0092
-1.7115 10.6305 4.4873 0.5932 0.7744 -0.2203
1.7115 -10.6305 -4.4873 -0.5932 -0.7744 0.2203
