# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1571
_database_code_depnum_ccdc_archive 'CCDC 2111433'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C77 H61 Cu N2), 3(C H2 Cl2)'
_chemical_formula_sum            'C157 H128 Cl6 Cu2 N4'
_chemical_formula_weight         2410.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C77H61CuN2
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3632(2)
_cell_length_b                   22.3687(3)
_cell_length_c                   23.7840(3)
_cell_angle_alpha                115.5500(10)
_cell_angle_beta                 96.8220(10)
_cell_angle_gamma                98.4180(10)
_cell_volume                     6211.88(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33263
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      73.6730
_cell_measurement_theta_min      3.3860
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.517
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -12 14 0.1154
-1 12 -14 0.1154
-8 7 -4 0.3407
0 -11 -4 0.0529
0 11 4 0.0529
0 3 -15 0.0935
0 -3 15 0.0935

_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.106
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
0.8766 -11.6490 13.5262 -0.2285 -0.9548 -0.1899
-0.8766 11.6490 -13.5262 0.2285 0.9548 0.1899
-7.7871 7.3824 -4.0361 0.0819 0.3453 0.9349
0.3131 -11.0227 -3.5453 -0.9931 0.0253 -0.1149
-0.3131 11.0227 3.5453 0.9931 -0.0253 0.1149
-0.1616 2.7385 -14.6726 -0.4772 0.8777 0.0442
0.1616 -2.7385 14.6726 0.4772 -0.8777 -0.0442

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            108742
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_temperature      100.0
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  34.00   1.00    1.00    --  -41.68  77.00-180.00  108
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 -90.00   99
  3  ω    -66.00  33.00   1.00    1.00    --  -41.68  38.00  90.00   99
  4  ω      7.00  34.00   1.00    1.00    --   41.68  83.00 -96.68   27
  5  ω      8.00  42.00   1.00    1.00    --   41.68  82.00 -66.44   34
  6  ω      8.00  42.00   1.00    1.00    --   41.68  81.00  54.06   34
  7  ω    103.00 178.00   1.00    6.00    --  106.01  77.00-150.00   75
  8  ω     79.00 178.00   1.00    6.00    --  106.01  53.00-117.95   99
  9  ω     24.00 107.00   1.00    6.00    --  106.01 -97.00  41.24   83
 10  ω     33.00 132.00   1.00    6.00    --  106.01 -45.00-120.00   99
 11  ω     34.00 135.00   1.00    6.00    --  106.01 -61.00  90.00  101
 12  ω     33.00 132.00   1.00    6.00    --  106.01 -45.00  90.00   99
 13  ω     23.00 107.00   1.00    6.00    --  106.01 -94.00  90.00   84
 14  ω     18.00 178.00   1.00    6.00    --  106.01   0.00  30.00  160
 15  ω     37.00 127.00   1.00    6.00    --  106.01-145.00 -39.88   90
 16  ω     23.00 107.00   1.00    6.00    --  106.01 -94.00 -60.00   84
 17  ω     26.00 108.00   1.00    6.00    --  106.01-102.00-164.34   82
 18  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00  90.00   99
 19  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00-120.00   81
 20  ω      7.00  34.00   1.00    1.00    --   41.68  83.00-144.49   27
 21  ω      9.00  42.00   1.00    1.00    --   41.68  76.00 105.62   33
 22  ω      7.00  34.00   1.00    1.00    --   41.68  83.00  17.78   27
 23  ω     79.00 178.00   1.00    6.00    --  106.01  51.00-176.09   99
 24  ω     77.00 178.00   1.00    6.00    --  106.01  61.00-150.00  101
 25  ω     53.00 178.00   1.00    6.00    --  106.01  15.00 150.00  125
 26  ω     75.00 178.00   1.00    6.00    --  106.01  71.00 126.98  103
 27  ω     74.00 178.00   1.00    6.00    --  106.01  73.00 -86.01  104
 28  ω     76.00 178.00   1.00    6.00    --  106.01  64.00 -29.17  102
 29  ω     77.00 178.00   1.00    6.00    --  106.01  61.00   0.00  101
 30  ω     74.00 178.00   1.00    6.00    --  106.01  74.00  84.18  104
 31  ω     75.00 178.00   1.00    6.00    --  106.01  69.00-102.50  103
 32  ω     75.00 178.00   1.00    6.00    --  106.01  69.00  35.23  103
 33  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00   0.00   99
 34  ω      9.00  42.00   1.00    1.00    --   41.68  80.00-129.32   33
 35  ω      7.00  33.00   1.00    1.00    --   41.68  84.00-168.66   26
 36  ω      7.00  34.00   1.00    1.00    --   41.68  83.00 149.64   27
;
_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      0.0377628000
_diffrn_orient_matrix_UB_12      0.0762607000
_diffrn_orient_matrix_UB_13      0.0463380000
_diffrn_orient_matrix_UB_21      0.0002732000
_diffrn_orient_matrix_UB_22      0.0159925000
_diffrn_orient_matrix_UB_23      -0.0568372000
_diffrn_orient_matrix_UB_31      -0.1128893000
_diffrn_orient_matrix_UB_32      0.0073431000
_diffrn_orient_matrix_UB_33      -0.0003995000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17564
_reflns_number_total             21899
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1575
_refine_ls_number_reflns         21899
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.030
_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)+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          ?
_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
 C94A-C95A
 1.397 with sigma of 0.01
 C98A-C99A
 1.397 with sigma of 0.01
 C97A-C98A
 1.397 with sigma of 0.01
 C95A-C96A
 1.397 with sigma of 0.01
 C99A-C94A
 1.397 with sigma of 0.01
 C96A-C97A
 1.397 with sigma of 0.01
 C94B-C95B
 1.397 with sigma of 0.01
 C98B-C99B
 1.397 with sigma of 0.01
 C97B-C98B
 1.397 with sigma of 0.01
 C95B-C96B
 1.397 with sigma of 0.01
 C99B-C94B
 1.397 with sigma of 0.01
 C96B-C97B
 1.397 with sigma of 0.01
 C87-C94B
 1.52 with sigma of 0.01
 C87-C94A
 1.52 with sigma of 0.01
 C157-Cl3A
 1.746 with sigma of 0.01
 C157-Cl4A
 1.746 with sigma of 0.01
 C158-Cl4B
 1.746 with sigma of 0.01
 C158-Cl3B
 1.746 with sigma of 0.01
 C155-Cl2A
 1.746 with sigma of 0.01
 C155-Cl1A
 1.746 with sigma of 0.01
 C156-Cl2B
 1.746 with sigma of 0.01
 C156-Cl1B
 1.746 with sigma of 0.01
 C159-Cl6A
 1.746 with sigma of 0.01
 C159-Cl5A
 1.746 with sigma of 0.01
 C160-Cl5B
 1.746 with sigma of 0.01
 C160-Cl6B
 1.746 with sigma of 0.01
 C94A-C96A
 2.41 with sigma of 0.02
 C99A-C95A
 2.41 with sigma of 0.02
 C98A-C94A
 2.41 with sigma of 0.02
 C95A-C97A
 2.41 with sigma of 0.02
 C96A-C98A
 2.41 with sigma of 0.02
 C97A-C99A
 2.41 with sigma of 0.02
 C96B-C98B
 2.41 with sigma of 0.02
 C99B-C95B
 2.41 with sigma of 0.02
 C94B-C96B
 2.41 with sigma of 0.02
 C95B-C97B
 2.41 with sigma of 0.02
 C97B-C99B
 2.41 with sigma of 0.02
 C98B-C94B
 2.41 with sigma of 0.02
 C94A-C82
 2.52 with sigma of 0.02
 C94B-C82
 2.52 with sigma of 0.02
 Cl3A-Cl4A
 2.9 with sigma of 2
 Cl3B-Cl4B
 2.9 with sigma of 2
 Cl1A-Cl2A
 2.9 with sigma of 2
 Cl2B-Cl1B
 2.9 with sigma of 2
 Cl6A-Cl5A
 2.9 with sigma of 0.02
 Cl5B-Cl6B
 2.9 with sigma of 0.02
3. Restrained planarity
 C94A, C95A, C96A, C97A, C98A, C99A
 with sigma of 0.1
 C94B, C95B, C96B, C97B, C98B, C99B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C94A \\sim C95A \\sim C96A \\sim C97A \\sim C98A \\sim C99A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C94B \\sim C95B \\sim C96B \\sim C97B \\sim C98B \\sim C99B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C97B) = Uanis(C97A)
Uanis(C96B) = Uanis(C96A)
Uanis(C98A) = Uanis(C98B)
Uanis(C99B) = Uanis(C99A)
Uanis(C94B) = Uanis(C94A)
Uanis(C95B) = Uanis(C95A)
Uanis(Cl3A) = Uanis(Cl3B)
Uanis(Cl4A) = Uanis(Cl4B)
Uanis(C158) = Uanis(C157)
Uanis(Cl2A) = Uanis(Cl2B)
Uanis(C155) = Uanis(C156)
Uanis(Cl1A) = Uanis(Cl1B)
Uanis(Cl6A) = Uanis(Cl5B)
Uanis(Cl5A) = Uanis(Cl6B)
Uanis(C160) = Uanis(C159)
5. Others
 Sof(H87A)=Sof(C94B)=Sof(C95B)=Sof(H95B)=Sof(C96B)=Sof(H96B)=Sof(C97B)=
 Sof(H97B)=Sof(C98B)=Sof(H98B)=Sof(C99B)=Sof(H99B)=1-FVAR(1)
 Sof(H87)=Sof(C94A)=Sof(C95A)=Sof(H95A)=Sof(C96A)=Sof(H96A)=Sof(C97A)=
 Sof(H97A)=Sof(C98A)=Sof(H98A)=Sof(C99A)=Sof(H99A)=FVAR(1)
 Sof(Cl5B)=Sof(Cl6B)=Sof(C160)=Sof(H16A)=Sof(H16B)=1-FVAR(2)
 Sof(Cl5A)=Sof(Cl6A)=Sof(C159)=Sof(H15I)=Sof(H15J)=FVAR(2)
 Sof(Cl3B)=Sof(Cl4B)=Sof(C158)=Sof(H15G)=Sof(H15H)=1-FVAR(3)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C157)=Sof(H15E)=Sof(H15F)=FVAR(3)
 Sof(Cl1B)=Sof(Cl2B)=Sof(C156)=Sof(H15C)=Sof(H15D)=1-FVAR(4)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C155)=Sof(H15A)=Sof(H15B)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57), C87(H87), C87(H87A), 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), C77(H77), C79(H79), C80(H80),
 C83(H83), C85(H85), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93),
 C95A(H95A), C95B(H95B), C96A(H96A), C96B(H96B), C97A(H97A), C97B(H97B),
 C98A(H98A), C98B(H98B), C99A(H99A), C99B(H99B), 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), C154(H154)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C100(H10A,H10B,H10C), C133(H13A,
 H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.03912(5) 0.69579(3) 0.25195(3) 0.04187(15) Uani 1 1 d . . . . .
N1 N 0.0475(2) 0.77625(15) 0.18320(13) 0.0270(6) Uani 1 1 d . . . . .
N2 N 0.0220(2) 0.83508(15) 0.27639(13) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.0415(3) 0.77406(18) 0.23930(16) 0.0295(7) Uani 1 1 d . . . . .
C2 C 0.0290(3) 0.83647(18) 0.18566(16) 0.0282(7) Uani 1 1 d . . . . .
H2 H 0.027434 0.848882 0.152125 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0138(3) 0.87408(18) 0.24429(15) 0.0280(7) Uani 1 1 d . . . . .
H3 H 0.000161 0.918353 0.260600 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0560(3) 0.71783(18) 0.12651(15) 0.0286(7) Uani 1 1 d . . . . .
C5 C 0.1535(3) 0.70570(18) 0.11520(16) 0.0297(7) Uani 1 1 d . . . . .
C6 C 0.1572(3) 0.64835(19) 0.06059(17) 0.0353(8) Uani 1 1 d . . . . .
H6 H 0.222525 0.638791 0.052647 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0678(3) 0.6043(2) 0.01700(18) 0.0374(8) Uani 1 1 d . . . . .
C8 C -0.0272(3) 0.6187(2) 0.02979(17) 0.0374(8) Uani 1 1 d . . . . .
H8 H -0.088629 0.589324 0.000520 0.045 Uiso 1 1 calc R U . . .
C9 C -0.0346(3) 0.67496(19) 0.08420(16) 0.0317(8) Uani 1 1 d . . . . .
C10 C 0.2519(3) 0.75597(18) 0.16095(16) 0.0299(7) Uani 1 1 d . . . . .
H10 H 0.245086 0.763142 0.204713 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2609(3) 0.82480(19) 0.16130(18) 0.0349(8) Uani 1 1 d . . . . .
C12 C 0.2213(3) 0.8319(2) 0.1080(2) 0.0404(9) Uani 1 1 d . . . . .
H12 H 0.190905 0.792561 0.068984 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2259(4) 0.8959(2) 0.1116(2) 0.0529(11) Uani 1 1 d . . . . .
H13 H 0.198753 0.900003 0.074991 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2697(4) 0.9534(2) 0.1679(3) 0.0610(14) Uani 1 1 d . . . . .
H14 H 0.271699 0.997091 0.170288 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3107(4) 0.9473(2) 0.2209(2) 0.0538(12) Uani 1 1 d . . . . .
H15 H 0.341284 0.986842 0.259793 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3070(3) 0.8837(2) 0.2172(2) 0.0425(9) Uani 1 1 d . . . . .
H16 H 0.336482 0.880031 0.253657 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3469(3) 0.72670(19) 0.14723(17) 0.0338(8) Uani 1 1 d . . . . .
C18 C 0.3822(3) 0.6924(2) 0.1796(2) 0.0410(9) Uani 1 1 d . . . . .
H18 H 0.350411 0.691035 0.212871 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4638(3) 0.6599(2) 0.1639(2) 0.0492(11) Uani 1 1 d . . . . .
H19 H 0.487084 0.636520 0.186326 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5104(3) 0.6617(2) 0.1161(2) 0.0497(11) Uani 1 1 d . . . . .
H20 H 0.565256 0.639009 0.104922 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4772(3) 0.6966(2) 0.0840(2) 0.0462(10) Uani 1 1 d . . . . .
H21 H 0.509908 0.698262 0.051217 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3965(3) 0.7293(2) 0.09968(18) 0.0396(9) Uani 1 1 d . . . . .
H22 H 0.374861 0.753612 0.077845 0.048 Uiso 1 1 calc R U . . .
C23 C 0.0748(3) 0.5435(2) -0.0423(2) 0.0503(11) Uani 1 1 d . . . . .
H23A H 0.123545 0.519615 -0.031404 0.075 Uiso 1 1 calc R U . . .
H23B H 0.098946 0.558558 -0.072450 0.075 Uiso 1 1 calc R U . . .
H23C H 0.006496 0.512881 -0.061832 0.075 Uiso 1 1 calc R U . . .
C24 C -0.1395(3) 0.69107(19) 0.09541(16) 0.0334(8) Uani 1 1 d . . . . .
H24 H -0.131287 0.719653 0.142308 0.040 Uiso 1 1 calc R U . . .
C25 C -0.2193(3) 0.6264(2) 0.07751(17) 0.0353(8) Uani 1 1 d . . . . .
C26 C -0.2242(3) 0.6006(3) 0.1212(2) 0.0477(11) Uani 1 1 d . . . . .
H26 H -0.180896 0.625008 0.162334 0.057 Uiso 1 1 calc R U . . .
C27 C -0.2907(3) 0.5403(3) 0.1056(2) 0.0585(13) Uani 1 1 d . . . . .
H27 H -0.293252 0.523600 0.136098 0.070 Uiso 1 1 calc R U . . .
C28 C -0.3545(3) 0.5036(2) 0.0456(2) 0.0527(11) Uani 1 1 d . . . . .
H28 H -0.400051 0.461751 0.034905 0.063 Uiso 1 1 calc R U . . .
C29 C -0.3509(3) 0.5285(2) 0.0020(2) 0.0455(10) Uani 1 1 d . . . . .
H29 H -0.394152 0.503718 -0.039181 0.055 Uiso 1 1 calc R U . . .
C30 C -0.2844(3) 0.5895(2) 0.01786(18) 0.0395(9) Uani 1 1 d . . . . .
H30 H -0.283201 0.606566 -0.012440 0.047 Uiso 1 1 calc R U . . .
C31 C -0.1718(3) 0.73401(19) 0.06374(16) 0.0346(8) Uani 1 1 d . . . . .
C32 C -0.2602(3) 0.7593(2) 0.07510(19) 0.0408(9) Uani 1 1 d . . . . .
H32 H -0.300417 0.748693 0.101267 0.049 Uiso 1 1 calc R U . . .
C33 C -0.2905(3) 0.8000(2) 0.0487(2) 0.0478(10) Uani 1 1 d . . . . .
H33 H -0.351914 0.816230 0.056277 0.057 Uiso 1 1 calc R U . . .
C34 C -0.2325(3) 0.8171(2) 0.0116(2) 0.0481(10) Uani 1 1 d . . . . .
H34 H -0.252721 0.845721 -0.005624 0.058 Uiso 1 1 calc R U . . .
C35 C -0.1449(3) 0.7923(2) -0.00031(18) 0.0448(10) Uani 1 1 d . . . . .
H35 H -0.104453 0.803682 -0.025983 0.054 Uiso 1 1 calc R U . . .
C36 C -0.1153(3) 0.7505(2) 0.02511(17) 0.0399(9) Uani 1 1 d . . . . .
H36 H -0.055450 0.732922 0.015866 0.048 Uiso 1 1 calc R U . . .
C37 C 0.0156(3) 0.85877(18) 0.34276(16) 0.0298(7) Uani 1 1 d . . . . .
C38 C -0.0777(3) 0.84019(19) 0.35836(16) 0.0315(8) Uani 1 1 d . . . . .
C39 C -0.0795(3) 0.86199(19) 0.42269(17) 0.0343(8) Uani 1 1 d . . . . .
H39 H -0.141527 0.848978 0.434332 0.041 Uiso 1 1 calc R U . . .
C40 C 0.0071(3) 0.9022(2) 0.47021(16) 0.0343(8) Uani 1 1 d . . . . .
C41 C 0.0969(3) 0.9209(2) 0.45243(16) 0.0340(8) Uani 1 1 d . . . . .
H41 H 0.155897 0.949212 0.484686 0.041 Uiso 1 1 calc R U . . .
C42 C 0.1038(3) 0.89969(19) 0.38931(16) 0.0317(8) Uani 1 1 d . . . . .
C43 C -0.1761(3) 0.79992(19) 0.30834(16) 0.0335(8) Uani 1 1 d . . . . .
H43 H -0.154618 0.777429 0.266617 0.040 Uiso 1 1 calc R U . . .
C44 C -0.2476(3) 0.8448(2) 0.30135(17) 0.0340(8) Uani 1 1 d . . . . .
C45 C -0.3252(3) 0.8165(2) 0.24643(18) 0.0421(9) Uani 1 1 d . . . . .
H45 H -0.328555 0.772053 0.213999 0.051 Uiso 1 1 calc R U . . .
C46 C -0.3970(3) 0.8523(2) 0.2387(2) 0.0473(11) Uani 1 1 d . . . . .
H46 H -0.449390 0.832245 0.201159 0.057 Uiso 1 1 calc R U . . .
C47 C -0.3930(3) 0.9170(2) 0.2851(2) 0.0443(10) Uani 1 1 d . . . . .
H47 H -0.442846 0.941446 0.279803 0.053 Uiso 1 1 calc R U . . .
C48 C -0.3160(3) 0.9460(2) 0.33925(19) 0.0420(9) Uani 1 1 d . . . . .
H48 H -0.312209 0.990829 0.371180 0.050 Uiso 1 1 calc R U . . .
C49 C -0.2440(3) 0.9098(2) 0.34710(17) 0.0361(8) Uani 1 1 d . . . . .
H49 H -0.191527 0.930103 0.384596 0.043 Uiso 1 1 calc R U . . .
C50 C -0.2332(3) 0.7431(2) 0.32006(18) 0.0379(9) Uani 1 1 d . . . . .
C51 C -0.3182(4) 0.7491(3) 0.3476(4) 0.084(2) Uani 1 1 d . . . . .
H51 H -0.344390 0.789089 0.358789 0.101 Uiso 1 1 calc R U . . .
C52 C -0.3665(5) 0.6974(4) 0.3592(5) 0.114(3) Uani 1 1 d . . . . .
H52 H -0.423775 0.703141 0.379685 0.137 Uiso 1 1 calc R U . . .
C53 C -0.3331(4) 0.6390(3) 0.3419(3) 0.0762(17) Uani 1 1 d . . . . .
H53 H -0.369315 0.602862 0.347553 0.091 Uiso 1 1 calc R U . . .
C54 C -0.2480(5) 0.6324(3) 0.3165(3) 0.0766(17) Uani 1 1 d . . . . .
H54 H -0.222438 0.592244 0.305691 0.092 Uiso 1 1 calc R U . . .
C55 C -0.1978(5) 0.6848(3) 0.3062(3) 0.0665(14) Uani 1 1 d . . . . .
H55 H -0.137096 0.680004 0.288949 0.080 Uiso 1 1 calc R U . . .
C56 C 0.0031(3) 0.9252(2) 0.53945(17) 0.0418(9) Uani 1 1 d . . . . .
H56A H 0.048260 0.903966 0.557040 0.063 Uiso 1 1 calc R U . . .
H56B H -0.067962 0.911893 0.543235 0.063 Uiso 1 1 calc R U . . .
H56C H 0.026540 0.974748 0.563035 0.063 Uiso 1 1 calc R U . . .
C57 C 0.2056(3) 0.9189(2) 0.37120(16) 0.0355(8) Uani 1 1 d . . . . .
H57 H 0.186938 0.907779 0.325260 0.043 Uiso 1 1 calc R U . . .
C58 C 0.2486(3) 0.9948(2) 0.40623(17) 0.0407(9) Uani 1 1 d . . . . .
C59 C 0.2266(3) 1.0349(2) 0.37699(19) 0.0417(9) Uani 1 1 d . . . . .
H59 H 0.188764 1.013479 0.334327 0.050 Uiso 1 1 calc R U . . .
C60 C 0.2581(4) 1.1048(2) 0.4082(2) 0.0545(11) Uani 1 1 d . . . . .
H60 H 0.242696 1.130999 0.387130 0.065 Uiso 1 1 calc R U . . .
C61 C 0.3122(4) 1.1362(3) 0.4703(2) 0.0707(16) Uani 1 1 d . . . . .
H61 H 0.332422 1.184388 0.492666 0.085 Uiso 1 1 calc R U . . .
C62 C 0.3367(4) 1.0977(3) 0.4998(2) 0.0765(19) Uani 1 1 d . . . . .
H62 H 0.375165 1.119531 0.542287 0.092 Uiso 1 1 calc R U . . .
C63 C 0.3062(4) 1.0274(3) 0.4684(2) 0.0603(14) Uani 1 1 d . . . . .
H63 H 0.324492 1.001501 0.489229 0.072 Uiso 1 1 calc R U . . .
C64 C 0.2801(3) 0.8742(2) 0.37419(18) 0.0418(10) Uani 1 1 d . . . . .
C65 C 0.2463(3) 0.8115(2) 0.37180(19) 0.0456(10) Uani 1 1 d . . . . .
H65 H 0.176815 0.798682 0.374615 0.055 Uiso 1 1 calc R U . . .
C66 C 0.3111(4) 0.7669(3) 0.3654(2) 0.0637(14) Uani 1 1 d . . . . .
H66 H 0.286407 0.724191 0.364098 0.076 Uiso 1 1 calc R U . . .
C67 C 0.4123(4) 0.7854(4) 0.3610(3) 0.083(2) Uani 1 1 d . . . . .
H67 H 0.457187 0.755009 0.355787 0.099 Uiso 1 1 calc R U . . .
C68 C 0.4469(4) 0.8469(4) 0.3641(3) 0.082(2) Uani 1 1 d . . . . .
H68 H 0.516500 0.859314 0.361219 0.098 Uiso 1 1 calc R U . . .
C69 C 0.3836(3) 0.8920(3) 0.3713(2) 0.0600(14) Uani 1 1 d . . . . .
H69 H 0.410245 0.935268 0.374236 0.072 Uiso 1 1 calc R U . . .
C70 C 0.0106(4) 0.6130(2) 0.2555(2) 0.0554(12) Uani 1 1 d . . . . .
C71 C -0.0219(4) 0.5585(2) 0.2537(2) 0.0562(12) Uani 1 1 d . . . . .
C72 C -0.0588(4) 0.4931(2) 0.2518(2) 0.0510(11) Uani 1 1 d . . . . .
C73 C 0.0015(4) 0.4686(2) 0.2857(2) 0.0518(11) Uani 1 1 d . . . . .
H73 H 0.067855 0.494962 0.310358 0.062 Uiso 1 1 calc R U . . .
C74 C -0.0345(4) 0.4067(2) 0.2836(2) 0.0549(11) Uani 1 1 d . . . . .
H74 H 0.007301 0.390715 0.306859 0.066 Uiso 1 1 calc R U . . .
C75 C -0.1307(4) 0.3676(2) 0.2481(2) 0.0553(12) Uani 1 1 d . . . . .
H75 H -0.155253 0.325121 0.247290 0.066 Uiso 1 1 calc R U . . .
C76 C -0.1911(4) 0.3906(3) 0.2138(3) 0.0620(13) Uani 1 1 d . . . . .
H76 H -0.256947 0.363601 0.188968 0.074 Uiso 1 1 calc R U . . .
C77 C -0.1564(4) 0.4522(3) 0.2155(3) 0.0639(13) Uani 1 1 d . . . . .
H77 H -0.198733 0.467490 0.191806 0.077 Uiso 1 1 calc R U . . .
Cu2 Cu 0.66305(4) 0.82237(3) 0.74220(3) 0.03544(13) Uani 1 1 d . . . . .
N3 N 0.5192(2) 0.70421(15) 0.73158(14) 0.0338(7) Uani 1 1 d . . . . .
N4 N 0.4635(2) 0.79489(15) 0.77543(13) 0.0297(6) Uani 1 1 d . . . . .
C78 C 0.5422(3) 0.77123(18) 0.74836(15) 0.0303(7) Uani 1 1 d . . . . .
C79 C 0.4269(3) 0.68622(19) 0.74774(17) 0.0377(9) Uani 1 1 d . . . . .
H79 H 0.394628 0.642083 0.740591 0.045 Uiso 1 1 calc R U . . .
C80 C 0.3924(3) 0.74311(19) 0.77531(17) 0.0348(8) Uani 1 1 d . . . . .
H80 H 0.330898 0.747261 0.791680 0.042 Uiso 1 1 calc R U . . .
C81 C 0.5817(3) 0.66108(19) 0.69433(17) 0.0372(8) Uani 1 1 d . . . . .
C82 C 0.5534(3) 0.63326(19) 0.62807(18) 0.0412(9) Uani 1 1 d D . . . .
C83 C 0.6222(4) 0.6005(2) 0.59262(18) 0.0458(10) Uani 1 1 d . . . . .
H83 H 0.606152 0.582470 0.547601 0.055 Uiso 1 1 calc R U . . .
C84 C 0.7136(4) 0.5936(2) 0.62129(19) 0.0465(10) Uani 1 1 d . . . . .
C85 C 0.7354(3) 0.6185(2) 0.68720(18) 0.0432(9) Uani 1 1 d . . . . .
H85 H 0.795797 0.611541 0.706811 0.052 Uiso 1 1 calc R U . . .
C86 C 0.6713(3) 0.65306(19) 0.72461(17) 0.0388(9) Uani 1 1 d . . . . .
C87 C 0.4483(3) 0.6368(2) 0.59828(19) 0.0481(10) Uani 1 1 d D . . . .
H87 H 0.430340 0.678853 0.629480 0.058 Uiso 0.543(5) 1 calc R U P A 1
H87A H 0.436867 0.681565 0.628947 0.058 Uiso 0.457(5) 1 calc R U P A 2
C88 C 0.4434(3) 0.6411(2) 0.5358(2) 0.0461(10) Uani 1 1 d . . . . .
C89 C 0.4516(4) 0.7036(2) 0.5362(3) 0.0660(14) Uani 1 1 d . . . . .
H89 H 0.465839 0.743742 0.575652 0.079 Uiso 1 1 calc R U . . .
C90 C 0.4393(5) 0.7086(3) 0.4801(3) 0.0754(16) Uani 1 1 d . . . . .
H90 H 0.444557 0.751909 0.481243 0.091 Uiso 1 1 calc R U . . .
C91 C 0.4194(4) 0.6513(3) 0.4226(2) 0.0595(13) Uani 1 1 d . . . . .
H91 H 0.412148 0.654940 0.384024 0.071 Uiso 1 1 calc R U . . .
C92 C 0.4102(4) 0.5886(3) 0.4211(2) 0.0570(12) Uani 1 1 d . . . . .
H92 H 0.396153 0.548674 0.381571 0.068 Uiso 1 1 calc R U . . .
C93 C 0.4217(4) 0.5839(2) 0.4779(2) 0.0522(11) Uani 1 1 d . . . . .
H93 H 0.414363 0.540435 0.476694 0.063 Uiso 1 1 calc R U . . .
C94A C 0.3706(6) 0.5748(5) 0.5944(7) 0.051(2) Uani 0.543(5) 1 d D U P A 1
C94B C 0.3545(7) 0.5868(6) 0.5908(8) 0.051(2) Uani 0.457(5) 1 d D U P A 2
C95A C 0.3940(7) 0.5118(4) 0.5819(4) 0.052(2) Uani 0.543(5) 1 d D U P A 1
H95A H 0.462315 0.506246 0.577724 0.062 Uiso 0.543(5) 1 calc R U P A 1
C95B C 0.3654(8) 0.5324(5) 0.6019(5) 0.052(2) Uani 0.457(5) 1 d D U P A 2
H95B H 0.431971 0.524288 0.610590 0.062 Uiso 0.457(5) 1 calc R U P A 2
C96A C 0.3201(7) 0.4569(4) 0.5755(4) 0.066(2) Uani 0.543(5) 1 d D U P A 1
H96A H 0.338868 0.414942 0.566890 0.079 Uiso 0.543(5) 1 calc R U P A 1
C96B C 0.2775(8) 0.4894(6) 0.6003(5) 0.066(2) Uani 0.457(5) 1 d D U P A 2
H96B H 0.284480 0.451065 0.606775 0.079 Uiso 0.457(5) 1 calc R U P A 2
C97A C 0.2200(7) 0.4631(5) 0.5815(5) 0.071(3) Uani 0.543(5) 1 d D U P A 1
H97A H 0.169661 0.425666 0.576861 0.086 Uiso 0.543(5) 1 calc R U P A 1
C97B C 0.1802(9) 0.5012(7) 0.5895(8) 0.071(3) Uani 0.457(5) 1 d D U P A 2
H97B H 0.121374 0.473076 0.591324 0.086 Uiso 0.457(5) 1 calc R U P A 2
C98A C 0.1945(8) 0.5248(5) 0.5944(8) 0.076(3) Uani 0.543(5) 1 d D U P A 1
H98A H 0.126547 0.530409 0.599563 0.091 Uiso 0.543(5) 1 calc R U P A 1
C98B C 0.1694(8) 0.5548(6) 0.5761(7) 0.076(3) Uani 0.457(5) 1 d D U P A 2
H98B H 0.102613 0.562152 0.566433 0.091 Uiso 0.457(5) 1 calc R U P A 2
C99A C 0.2685(7) 0.5787(5) 0.5997(5) 0.069(2) Uani 0.543(5) 1 d D U P A 1
H99A H 0.248551 0.620111 0.607298 0.082 Uiso 0.543(5) 1 calc R U P A 1
C99B C 0.2570(8) 0.5977(6) 0.5768(6) 0.069(2) Uani 0.457(5) 1 d D U P A 2
H99B H 0.249966 0.634356 0.567581 0.082 Uiso 0.457(5) 1 calc R U P A 2
C100 C 0.7885(4) 0.5592(3) 0.5826(2) 0.0572(12) Uani 1 1 d . . . . .
H10A H 0.851041 0.593138 0.590721 0.086 Uiso 1 1 calc R U . . .
H10B H 0.756409 0.537308 0.537272 0.086 Uiso 1 1 calc R U . . .
H10C H 0.806800 0.524950 0.594759 0.086 Uiso 1 1 calc R U . . .
C101 C 0.6916(3) 0.6777(2) 0.79659(17) 0.0390(9) Uani 1 1 d . . . . .
H101 H 0.668316 0.721447 0.815739 0.047 Uiso 1 1 calc R U . . .
C102 C 0.6258(3) 0.6283(2) 0.81363(18) 0.0397(9) Uani 1 1 d . . . . .
C103 C 0.5689(4) 0.5655(2) 0.7693(2) 0.0597(13) Uani 1 1 d . . . . .
H103 H 0.569827 0.551220 0.725507 0.072 Uiso 1 1 calc R U . . .
C104 C 0.5097(5) 0.5220(3) 0.7869(3) 0.0737(16) Uani 1 1 d . . . . .
H104 H 0.471903 0.478326 0.755572 0.088 Uiso 1 1 calc R U . . .
C105 C 0.5067(4) 0.5430(3) 0.8500(3) 0.0666(14) Uani 1 1 d . . . . .
H105 H 0.466242 0.513912 0.862420 0.080 Uiso 1 1 calc R U . . .
C106 C 0.5620(4) 0.6058(3) 0.8951(2) 0.0530(11) Uani 1 1 d . . . . .
H106 H 0.559011 0.620401 0.938668 0.064 Uiso 1 1 calc R U . . .
C107 C 0.6224(3) 0.6481(2) 0.87745(18) 0.0417(9) Uani 1 1 d . . . . .
H107 H 0.661817 0.691038 0.909166 0.050 Uiso 1 1 calc R U . . .
C108 C 0.8071(3) 0.6937(2) 0.82530(18) 0.0460(10) Uani 1 1 d . . . . .
C109 C 0.8509(4) 0.6502(3) 0.8431(2) 0.0534(11) Uani 1 1 d . . . . .
H109 H 0.808712 0.609218 0.837540 0.064 Uiso 1 1 calc R U . . .
C110 C 0.9560(4) 0.6661(3) 0.8690(2) 0.0691(15) Uani 1 1 d . . . . .
H110 H 0.985298 0.635750 0.880560 0.083 Uiso 1 1 calc R U . . .
C111 C 1.0172(4) 0.7254(4) 0.8778(2) 0.0786(18) Uani 1 1 d . . . . .
H111 H 1.088575 0.736450 0.896276 0.094 Uiso 1 1 calc R U . . .
C112 C 0.9762(4) 0.7688(3) 0.8602(2) 0.0763(18) Uani 1 1 d . . . . .
H112 H 1.019205 0.809555 0.865864 0.092 Uiso 1 1 calc R U . . .
C113 C 0.8702(4) 0.7528(3) 0.8337(2) 0.0614(13) Uani 1 1 d . . . . .
H113 H 0.841868 0.783004 0.821397 0.074 Uiso 1 1 calc R U . . .
C114 C 0.4615(3) 0.86577(18) 0.80049(16) 0.0288(7) Uani 1 1 d . . . . .
C115 C 0.5218(3) 0.91091(18) 0.86084(15) 0.0289(7) Uani 1 1 d . . . . .
C116 C 0.5251(3) 0.97937(18) 0.88308(16) 0.0306(7) Uani 1 1 d . . . . .
H116 H 0.566255 1.010526 0.923721 0.037 Uiso 1 1 calc R U . . .
C117 C 0.4693(3) 1.00417(18) 0.84724(16) 0.0314(8) Uani 1 1 d . . . . .
C118 C 0.4094(3) 0.95740(19) 0.78771(16) 0.0318(8) Uani 1 1 d . . . . .
H118 H 0.370468 0.973504 0.763267 0.038 Uiso 1 1 calc R U . . .
C119 C 0.4048(3) 0.88815(19) 0.76300(16) 0.0310(8) Uani 1 1 d . . . . .
C120 C 0.5748(3) 0.88184(18) 0.90097(16) 0.0311(8) Uani 1 1 d . . . . .
H120 H 0.602917 0.844030 0.871071 0.037 Uiso 1 1 calc R U . . .
C121 C 0.4936(3) 0.84914(19) 0.92529(16) 0.0325(8) Uani 1 1 d . . . . .
C122 C 0.4072(3) 0.8752(2) 0.94153(17) 0.0392(9) Uani 1 1 d . . . . .
H122 H 0.400205 0.916310 0.940432 0.047 Uiso 1 1 calc R U . . .
C123 C 0.3308(3) 0.8417(2) 0.95941(19) 0.0469(10) Uani 1 1 d . . . . .
H123 H 0.272323 0.860271 0.970568 0.056 Uiso 1 1 calc R U . . .
C124 C 0.3394(4) 0.7819(2) 0.9610(2) 0.0500(11) Uani 1 1 d . . . . .
H124 H 0.286698 0.758822 0.972713 0.060 Uiso 1 1 calc R U . . .
C125 C 0.4251(4) 0.7555(2) 0.9455(2) 0.0488(11) Uani 1 1 d . . . . .
H125 H 0.431727 0.714413 0.946777 0.059 Uiso 1 1 calc R U . . .
C126 C 0.5014(3) 0.7890(2) 0.92806(18) 0.0399(9) Uani 1 1 d . . . . .
H126 H 0.560327 0.770529 0.917780 0.048 Uiso 1 1 calc R U . . .
C127 C 0.6671(3) 0.93252(18) 0.95161(16) 0.0319(8) Uani 1 1 d . . . . .
C128 C 0.7579(3) 0.9473(2) 0.93228(18) 0.0406(9) Uani 1 1 d . . . . .
H128 H 0.759908 0.927018 0.888280 0.049 Uiso 1 1 calc R U . . .
C129 C 0.8457(3) 0.9916(2) 0.9768(2) 0.0498(11) Uani 1 1 d . . . . .
H129 H 0.907065 1.001758 0.963148 0.060 Uiso 1 1 calc R U . . .
C130 C 0.8434(3) 1.0207(2) 1.0411(2) 0.0505(11) Uani 1 1 d . . . . .
H130 H 0.903208 1.050838 1.071662 0.061 Uiso 1 1 calc R U . . .
C131 C 0.7545(3) 1.0059(2) 1.06052(19) 0.0472(10) Uani 1 1 d . . . . .
H131 H 0.753011 1.025550 1.104589 0.057 Uiso 1 1 calc R U . . .
C132 C 0.6661(3) 0.96205(19) 1.01576(17) 0.0379(9) Uani 1 1 d . . . . .
H132 H 0.604663 0.952493 1.029652 0.045 Uiso 1 1 calc R U . . .
C133 C 0.4768(3) 1.07894(19) 0.87151(17) 0.0360(8) Uani 1 1 d . . . . .
H13A H 0.495405 1.101640 0.918119 0.054 Uiso 1 1 calc R U . . .
H13B H 0.410046 1.086805 0.857765 0.054 Uiso 1 1 calc R U . . .
H13C H 0.529901 1.097276 0.854526 0.054 Uiso 1 1 calc R U . . .
C134 C 0.3405(3) 0.83733(19) 0.69756(16) 0.0344(8) Uani 1 1 d . . . . .
H134 H 0.372401 0.796841 0.684224 0.041 Uiso 1 1 calc R U . . .
C135 C 0.2303(3) 0.8115(2) 0.70038(18) 0.0388(9) Uani 1 1 d . . . . .
C136 C 0.1811(3) 0.8471(2) 0.7476(2) 0.0477(10) Uani 1 1 d . . . . .
H136 H 0.216283 0.890714 0.780240 0.057 Uiso 1 1 calc R U . . .
C137 C 0.0809(4) 0.8205(3) 0.7485(3) 0.0582(12) Uani 1 1 d . . . . .
H137 H 0.048408 0.846017 0.781721 0.070 Uiso 1 1 calc R U . . .
C138 C 0.0291(4) 0.7583(3) 0.7022(3) 0.0677(15) Uani 1 1 d . . . . .
H138 H -0.038889 0.739828 0.703354 0.081 Uiso 1 1 calc R U . . .
C139 C 0.0760(5) 0.7221(3) 0.6537(3) 0.0795(18) Uani 1 1 d . . . . .
H139 H 0.039476 0.679031 0.620635 0.095 Uiso 1 1 calc R U . . .
C140 C 0.1767(4) 0.7483(3) 0.6527(3) 0.0636(13) Uani 1 1 d . . . . .
H140 H 0.208695 0.722733 0.619264 0.076 Uiso 1 1 calc R U . . .
C141 C 0.3510(3) 0.86184(19) 0.64696(16) 0.0345(8) Uani 1 1 d . . . . .
C142 C 0.2670(3) 0.8521(2) 0.60089(18) 0.0424(9) Uani 1 1 d . . . . .
H142 H 0.199103 0.834809 0.603115 0.051 Uiso 1 1 calc R U . . .
C143 C 0.2830(4) 0.8680(2) 0.55122(19) 0.0497(11) Uani 1 1 d . . . . .
H143 H 0.225398 0.861185 0.519864 0.060 Uiso 1 1 calc R U . . .
C144 C 0.3802(4) 0.8932(2) 0.54721(19) 0.0493(11) Uani 1 1 d . . . . .
H144 H 0.390312 0.902592 0.512732 0.059 Uiso 1 1 calc R U . . .
C145 C 0.4631(4) 0.9046(2) 0.59358(19) 0.0474(10) Uani 1 1 d . . . . .
H145 H 0.530491 0.923526 0.592021 0.057 Uiso 1 1 calc R U . . .
C146 C 0.4483(3) 0.8885(2) 0.64272(18) 0.0421(9) Uani 1 1 d . . . . .
H146 H 0.506269 0.896049 0.674100 0.051 Uiso 1 1 calc R U . . .
C147 C 0.7867(3) 0.8753(2) 0.74532(19) 0.0416(9) Uani 1 1 d . . . . .
C148 C 0.8682(3) 0.9106(2) 0.75061(18) 0.0406(9) Uani 1 1 d . . . . .
C149 C 0.9662(3) 0.9522(2) 0.75756(18) 0.0372(8) Uani 1 1 d . . . . .
C150 C 1.0146(3) 0.9400(2) 0.70570(18) 0.0385(9) Uani 1 1 d . . . . .
H150 H 0.980824 0.904832 0.664698 0.046 Uiso 1 1 calc R U . . .
C151 C 1.1111(3) 0.9786(2) 0.71357(19) 0.0396(9) Uani 1 1 d . . . . .
H151 H 1.143198 0.969476 0.678056 0.048 Uiso 1 1 calc R U . . .
C152 C 1.1611(3) 1.0304(2) 0.7731(2) 0.0410(9) Uani 1 1 d . . . . .
H152 H 1.227150 1.056935 0.778350 0.049 Uiso 1 1 calc R U . . .
C153 C 1.1145(3) 1.0431(2) 0.82446(19) 0.0441(10) Uani 1 1 d . . . . .
H153 H 1.148775 1.078427 0.865257 0.053 Uiso 1 1 calc R U . . .
C154 C 1.0173(3) 1.0047(2) 0.81721(18) 0.0410(9) Uani 1 1 d . . . . .
H154 H 0.985728 1.014300 0.852971 0.049 Uiso 1 1 calc R U . . .
Cl1A Cl 0.8991(5) 0.3779(2) 0.53977(18) 0.1905(19) Uani 0.789(3) 1 d D . P B 1
Cl2A Cl 0.9530(3) 0.26737(17) 0.56357(18) 0.1453(12) Uani 0.789(3) 1 d D . P B
1
C155 C 0.8909(11) 0.3358(5) 0.5845(5) 0.144(5) Uani 0.789(3) 1 d D . P B 1
H15A H 0.816948 0.318427 0.581563 0.172 Uiso 0.789(3) 1 calc R U P B 1
H15B H 0.920643 0.368666 0.629534 0.172 Uiso 0.789(3) 1 calc R U P B 1
Cl1B Cl 0.9161(16) 0.4114(9) 0.5149(7) 0.1905(19) Uani 0.211(3) 1 d D . P B 2
Cl2B Cl 0.8498(11) 0.2962(7) 0.5416(8) 0.1453(12) Uani 0.211(3) 1 d D . P B 2
C156 C 0.887(5) 0.3843(9) 0.5722(13) 0.144(5) Uani 0.211(3) 1 d D . P B 2
H15C H 0.948072 0.401477 0.607089 0.172 Uiso 0.211(3) 1 calc R U P B 2
H15D H 0.830094 0.404716 0.590655 0.172 Uiso 0.211(3) 1 calc R U P B 2
Cl3A Cl 0.76419(12) 0.49121(9) 0.87540(7) 0.0691(5) Uani 0.894(3) 1 d D . P C 1
Cl4A Cl 0.7261(2) 0.43049(14) 0.73908(9) 0.1177(9) Uani 0.894(3) 1 d D . P C 1
C157 C 0.8123(5) 0.4497(4) 0.8083(3) 0.091(2) Uani 0.894(3) 1 d D . P C 1
H15E H 0.827606 0.407163 0.806917 0.109 Uiso 0.894(3) 1 calc R U P C 1
H15F H 0.877801 0.478650 0.810700 0.109 Uiso 0.894(3) 1 calc R U P C 1
Cl3B Cl 0.7968(11) 0.4591(8) 0.8676(6) 0.0691(5) Uani 0.106(3) 1 d D . P C 2
Cl4B Cl 0.6443(18) 0.4186(12) 0.7449(8) 0.1177(9) Uani 0.106(3) 1 d D . P C 2
C158 C 0.767(2) 0.458(3) 0.7935(16) 0.091(2) Uani 0.106(3) 1 d D . P C 2
H15G H 0.780833 0.505528 0.800997 0.109 Uiso 0.106(3) 1 calc R U P C 2
H15H H 0.816982 0.435943 0.768478 0.109 Uiso 0.106(3) 1 calc R U P C 2
Cl5A Cl 0.8982(4) 0.7510(2) 0.5448(3) 0.183(2) Uani 0.737(3) 1 d D . P D 1
Cl6A Cl 0.6887(4) 0.7236(3) 0.5559(3) 0.212(2) Uani 0.737(3) 1 d D . P D 1
C159 C 0.8120(6) 0.7363(5) 0.5911(4) 0.097(3) Uani 0.737(3) 1 d D . P D 1
H15I H 0.821924 0.695972 0.596575 0.116 Uiso 0.737(3) 1 calc R U P D 1
H15J H 0.827341 0.775909 0.633870 0.116 Uiso 0.737(3) 1 calc R U P D 1
Cl5B Cl 0.9641(9) 0.7010(7) 0.4840(8) 0.212(2) Uani 0.263(3) 1 d D . P D 2
Cl6B Cl 0.7778(12) 0.7037(7) 0.5318(8) 0.183(2) Uani 0.263(3) 1 d D . P D 2
C160 C 0.8427(14) 0.7211(15) 0.4771(12) 0.097(3) Uani 0.263(3) 1 d D . P D 2
H16A H 0.802324 0.693250 0.433117 0.116 Uiso 0.263(3) 1 calc R U P D 2
H16B H 0.850799 0.769632 0.487497 0.116 Uiso 0.263(3) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.897(4) . ?
Cu1 C70 1.876(5) . ?
N1 C1 1.367(4) . ?
N1 C2 1.382(4) . ?
N1 C4 1.449(4) . ?
N2 C1 1.352(5) . ?
N2 C3 1.392(4) . ?
N2 C37 1.450(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(5) . ?
C4 C9 1.392(5) . ?
C5 C6 1.390(5) . ?
C5 C10 1.532(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(5) . ?
C7 C8 1.390(5) . ?
C7 C23 1.504(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 C24 1.523(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(5) . ?
C10 C17 1.518(5) . ?
C11 C12 1.396(5) . ?
C11 C16 1.393(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 C22 1.395(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.524(5) . ?
C24 C31 1.531(5) . ?
C25 C26 1.392(5) . ?
C25 C30 1.392(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(5) . ?
C31 C36 1.387(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(5) . ?
C37 C42 1.397(5) . ?
C38 C39 1.396(5) . ?
C38 C43 1.521(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(5) . ?
C40 C41 1.385(5) . ?
C40 C56 1.509(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(5) . ?
C42 C57 1.533(5) . ?
C43 H43 1.0000 . ?
C43 C44 1.528(5) . ?
C43 C50 1.532(5) . ?
C44 C45 1.398(5) . ?
C44 C49 1.380(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.372(7) . ?
C50 C55 1.370(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.350(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.346(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(7) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.513(6) . ?
C57 C64 1.527(6) . ?
C58 C59 1.392(6) . ?
C58 C63 1.395(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(6) . ?
C64 C69 1.401(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.385(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.354(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.213(7) . ?
C71 C72 1.454(6) . ?
C72 C73 1.398(6) . ?
C72 C77 1.409(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.375(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.381(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.368(7) . ?
C77 H77 0.9500 . ?
Cu2 C78 1.897(4) . ?
Cu2 C147 1.860(4) . ?
N3 C78 1.350(5) . ?
N3 C79 1.390(5) . ?
N3 C81 1.445(5) . ?
N4 C78 1.352(5) . ?
N4 C80 1.385(5) . ?
N4 C114 1.439(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.336(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.399(5) . ?
C81 C86 1.398(6) . ?
C82 C83 1.393(6) . ?
C82 C87 1.525(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.390(6) . ?
C84 C85 1.394(6) . ?
C84 C100 1.507(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.381(6) . ?
C86 C101 1.530(5) . ?
C87 H87 1.0000 . ?
C87 H87A 1.0000 . ?
C87 C88 1.524(6) . ?
C87 C94A 1.566(7) . ?
C87 C94B 1.489(8) . ?
C88 C89 1.383(6) . ?
C88 C93 1.377(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.378(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.374(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.374(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.392(6) . ?
C93 H93 0.9500 . ?
C94A C95A 1.401(8) . ?
C94A C99A 1.396(8) . ?
C94B C95B 1.376(8) . ?
C94B C99B 1.388(9) . ?
C95A H95A 0.9500 . ?
C95A C96A 1.398(8) . ?
C95B H95B 0.9500 . ?
C95B C96B 1.390(9) . ?
C96A H96A 0.9500 . ?
C96A C97A 1.383(8) . ?
C96B H96B 0.9500 . ?
C96B C97B 1.380(9) . ?
C97A H97A 0.9500 . ?
C97A C98A 1.383(8) . ?
C97B H97B 0.9500 . ?
C97B C98B 1.389(9) . ?
C98A H98A 0.9500 . ?
C98A C99A 1.391(8) . ?
C98B H98B 0.9500 . ?
C98B C99B 1.394(9) . ?
C99A H99A 0.9500 . ?
C99B H99B 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 1.0000 . ?
C101 C102 1.532(6) . ?
C101 C108 1.534(6) . ?
C102 C103 1.372(6) . ?
C102 C107 1.394(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.399(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.373(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.371(7) . ?
C106 H106 0.9500 . ?
C106 C107 1.386(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.391(6) . ?
C108 C113 1.381(6) . ?
C109 H109 0.9500 . ?
C109 C110 1.392(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.369(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.367(9) . ?
C112 H112 0.9500 . ?
C112 C113 1.406(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.402(5) . ?
C114 C119 1.398(5) . ?
C115 C116 1.379(5) . ?
C115 C120 1.531(4) . ?
C116 H116 0.9500 . ?
C116 C117 1.403(5) . ?
C117 C118 1.396(5) . ?
C117 C133 1.498(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.388(5) . ?
C119 C134 1.524(5) . ?
C120 H120 1.0000 . ?
C120 C121 1.526(5) . ?
C120 C127 1.522(5) . ?
C121 C122 1.389(5) . ?
C121 C126 1.394(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.392(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.376(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.380(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.384(6) . ?
C126 H126 0.9500 . ?
C127 C128 1.393(6) . ?
C127 C132 1.379(5) . ?
C128 H128 0.9500 . ?
C128 C129 1.393(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.387(6) . ?
C130 H130 0.9500 . ?
C130 C131 1.371(7) . ?
C131 H131 0.9500 . ?
C131 C132 1.397(6) . ?
C132 H132 0.9500 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 H134 1.0000 . ?
C134 C135 1.521(5) . ?
C134 C141 1.535(5) . ?
C135 C136 1.372(6) . ?
C135 C140 1.388(6) . ?
C136 H136 0.9500 . ?
C136 C137 1.391(6) . ?
C137 H137 0.9500 . ?
C137 C138 1.357(8) . ?
C138 H138 0.9500 . ?
C138 C139 1.376(9) . ?
C139 H139 0.9500 . ?
C139 C140 1.393(8) . ?
C140 H140 0.9500 . ?
C141 C142 1.393(5) . ?
C141 C146 1.382(6) . ?
C142 H142 0.9500 . ?
C142 C143 1.402(6) . ?
C143 H143 0.9500 . ?
C143 C144 1.370(7) . ?
C144 H144 0.9500 . ?
C144 C145 1.375(6) . ?
C145 H145 0.9500 . ?
C145 C146 1.389(6) . ?
C146 H146 0.9500 . ?
C147 C148 1.207(6) . ?
C148 C149 1.437(6) . ?
C149 C150 1.402(5) . ?
C149 C154 1.399(6) . ?
C150 H150 0.9500 . ?
C150 C151 1.386(6) . ?
C151 H151 0.9500 . ?
C151 C152 1.389(6) . ?
C152 H152 0.9500 . ?
C152 C153 1.377(6) . ?
C153 H153 0.9500 . ?
C153 C154 1.395(6) . ?
C154 H154 0.9500 . ?
Cl1A C155 1.701(8) . ?
Cl2A C155 1.758(8) . ?
C155 H15A 0.9900 . ?
C155 H15B 0.9900 . ?
Cl1B C156 1.776(10) . ?
Cl2B C156 1.746(10) . ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
Cl3A C157 1.720(6) . ?
Cl4A C157 1.737(6) . ?
C157 H15E 0.9900 . ?
C157 H15F 0.9900 . ?
Cl3B C158 1.747(10) . ?
Cl4B C158 1.745(10) . ?
C158 H15G 0.9900 . ?
C158 H15H 0.9900 . ?
Cl5A C159 1.775(7) . ?
Cl6A C159 1.681(7) . ?
C159 H15I 0.9900 . ?
C159 H15J 0.9900 . ?
Cl5B C160 1.753(10) . ?
Cl6B C160 1.788(10) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?

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 168.97(19) . . ?
C1 N1 C2 111.4(3) . . ?
C1 N1 C4 122.5(3) . . ?
C2 N1 C4 125.4(3) . . ?
C1 N2 C3 112.0(3) . . ?
C1 N2 C37 124.2(3) . . ?
C3 N2 C37 123.7(3) . . ?
N1 C1 Cu1 125.1(3) . . ?
N2 C1 Cu1 130.8(3) . . ?
N2 C1 N1 103.4(3) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.1(3) . . ?
C3 C2 H2 126.4 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 106.1(3) . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N1 120.2(3) . . ?
C9 C4 N1 118.1(3) . . ?
C9 C4 C5 121.7(3) . . ?
C4 C5 C10 120.3(3) . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 C10 121.9(3) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(3) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C23 120.6(3) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C23 121.3(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C24 120.9(3) . . ?
C8 C9 C4 118.5(3) . . ?
C8 C9 C24 120.5(3) . . ?
C5 C10 H10 107.0 . . ?
C11 C10 C5 111.1(3) . . ?
C11 C10 H10 107.0 . . ?
C17 C10 C5 111.4(3) . . ?
C17 C10 H10 107.0 . . ?
C17 C10 C11 113.2(3) . . ?
C12 C11 C10 122.6(3) . . ?
C16 C11 C10 119.5(3) . . ?
C16 C11 C12 117.9(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C10 119.8(3) . . ?
C18 C17 C22 118.5(4) . . ?
C22 C17 C10 121.6(3) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.5(4) . . ?
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 106.6 . . ?
C9 C24 C25 110.5(3) . . ?
C9 C24 C31 111.8(3) . . ?
C25 C24 H24 106.6 . . ?
C25 C24 C31 114.4(3) . . ?
C31 C24 H24 106.6 . . ?
C26 C25 C24 119.0(3) . . ?
C30 C25 C24 122.8(3) . . ?
C30 C25 C26 118.0(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C24 119.0(3) . . ?
C36 C31 C24 123.1(3) . . ?
C36 C31 C32 117.9(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.2(4) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 N2 119.5(3) . . ?
C42 C37 N2 118.5(3) . . ?
C42 C37 C38 122.0(3) . . ?
C37 C38 C43 122.4(3) . . ?
C39 C38 C37 117.7(3) . . ?
C39 C38 C43 119.9(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(3) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C56 120.8(3) . . ?
C41 C40 C39 118.4(3) . . ?
C41 C40 C56 120.9(3) . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.4(3) . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C57 121.2(3) . . ?
C41 C42 C37 117.8(3) . . ?
C41 C42 C57 121.0(3) . . ?
C38 C43 H43 106.8 . . ?
C38 C43 C44 113.0(3) . . ?
C38 C43 C50 111.7(3) . . ?
C44 C43 H43 106.8 . . ?
C44 C43 C50 111.4(3) . . ?
C50 C43 H43 106.8 . . ?
C45 C44 C43 117.6(4) . . ?
C49 C44 C43 124.3(3) . . ?
C49 C44 C45 118.1(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(4) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(4) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 121.1(3) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C51 C50 C43 122.2(4) . . ?
C55 C50 C43 120.8(4) . . ?
C55 C50 C51 116.8(4) . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.9(6) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(6) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.7(5) . . ?
C55 C54 H54 120.2 . . ?
C50 C55 C54 122.0(5) . . ?
C50 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
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 105.5 . . ?
C58 C57 C42 111.1(3) . . ?
C58 C57 H57 105.5 . . ?
C58 C57 C64 116.4(3) . . ?
C64 C57 C42 111.8(3) . . ?
C64 C57 H57 105.5 . . ?
C59 C58 C57 119.4(3) . . ?
C59 C58 C63 117.9(4) . . ?
C63 C58 C57 122.6(4) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.9(4) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.4(5) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(5) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 121.0(4) . . ?
C63 C62 H62 119.5 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0(5) . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C57 121.9(3) . . ?
C65 C64 C69 117.5(4) . . ?
C69 C64 C57 120.1(4) . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.8(4) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 H66 120.4 . . ?
C67 C66 C65 119.2(5) . . ?
C67 C66 H66 120.4 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(5) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.6(5) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 H69 119.9 . . ?
C68 C69 C64 120.2(5) . . ?
C68 C69 H69 119.9 . . ?
C71 C70 Cu1 170.8(5) . . ?
C70 C71 C72 178.9(6) . . ?
C73 C72 C71 121.1(5) . . ?
C73 C72 C77 117.9(4) . . ?
C77 C72 C71 121.0(4) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.5(5) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.8(4) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.6(4) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.3(5) . . ?
C77 C76 H76 119.8 . . ?
C72 C77 H77 119.5 . . ?
C76 C77 C72 120.9(5) . . ?
C76 C77 H77 119.5 . . ?
C147 Cu2 C78 173.87(16) . . ?
C78 N3 C79 111.1(3) . . ?
C78 N3 C81 119.2(3) . . ?
C79 N3 C81 129.2(3) . . ?
C78 N4 C80 111.1(3) . . ?
C78 N4 C114 120.8(3) . . ?
C80 N4 C114 128.0(3) . . ?
N3 C78 Cu2 127.9(3) . . ?
N3 C78 N4 104.4(3) . . ?
N4 C78 Cu2 127.5(3) . . ?
N3 C79 H79 126.7 . . ?
C80 C79 N3 106.6(3) . . ?
C80 C79 H79 126.7 . . ?
N4 C80 H80 126.6 . . ?
C79 C80 N4 106.8(3) . . ?
C79 C80 H80 126.6 . . ?
C82 C81 N3 117.3(4) . . ?
C86 C81 N3 120.1(3) . . ?
C86 C81 C82 122.5(4) . . ?
C81 C82 C87 119.3(4) . . ?
C83 C82 C81 117.2(4) . . ?
C83 C82 C87 123.5(3) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.8(4) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 C85 118.9(4) . . ?
C83 C84 C100 121.4(4) . . ?
C85 C84 C100 119.7(4) . . ?
C84 C85 H85 119.3 . . ?
C86 C85 C84 121.5(4) . . ?
C86 C85 H85 119.3 . . ?
C81 C86 C101 119.9(4) . . ?
C85 C86 C81 118.0(3) . . ?
C85 C86 C101 122.0(4) . . ?
C82 C87 H87 107.1 . . ?
C82 C87 H87A 104.2 . . ?
C82 C87 C94A 105.0(5) . . ?
C88 C87 C82 115.5(4) . . ?
C88 C87 H87 107.1 . . ?
C88 C87 H87A 104.2 . . ?
C88 C87 C94A 114.7(6) . . ?
C94A C87 H87 107.1 . . ?
C94B C87 C82 119.3(6) . . ?
C94B C87 H87A 104.2 . . ?
C94B C87 C88 107.6(7) . . ?
C89 C88 C87 119.7(4) . . ?
C93 C88 C87 121.9(4) . . ?
C93 C88 C89 118.2(4) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 C88 120.9(5) . . ?
C90 C89 H89 119.6 . . ?
C89 C90 H90 119.8 . . ?
C91 C90 C89 120.5(5) . . ?
C91 C90 H90 119.8 . . ?
C90 C91 H91 120.2 . . ?
C90 C91 C92 119.5(5) . . ?
C92 C91 H91 120.2 . . ?
C91 C92 H92 120.1 . . ?
C91 C92 C93 119.7(5) . . ?
C93 C92 H92 120.1 . . ?
C88 C93 C92 121.2(4) . . ?
C88 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C95A C94A C87 124.3(7) . . ?
C99A C94A C87 120.3(7) . . ?
C99A C94A C95A 115.3(7) . . ?
C95B C94B C87 119.5(8) . . ?
C95B C94B C99B 120.5(8) . . ?
C99B C94B C87 119.9(9) . . ?
C94A C95A H95A 119.0 . . ?
C96A C95A C94A 122.1(8) . . ?
C96A C95A H95A 119.0 . . ?
C94B C95B H95B 120.5 . . ?
C94B C95B C96B 118.9(8) . . ?
C96B C95B H95B 120.5 . . ?
C95A C96A H96A 119.6 . . ?
C97A C96A C95A 120.7(8) . . ?
C97A C96A H96A 119.6 . . ?
C95B C96B H96B 119.2 . . ?
C97B C96B C95B 121.5(9) . . ?
C97B C96B H96B 119.2 . . ?
C96A C97A H97A 120.7 . . ?
C96A C97A C98A 118.6(8) . . ?
C98A C97A H97A 120.7 . . ?
C96B C97B H97B 120.4 . . ?
C96B C97B C98B 119.2(9) . . ?
C98B C97B H97B 120.4 . . ?
C97A C98A H98A 120.0 . . ?
C97A C98A C99A 120.0(8) . . ?
C99A C98A H98A 120.0 . . ?
C97B C98B H98B 120.2 . . ?
C97B C98B C99B 119.6(9) . . ?
C99B C98B H98B 120.2 . . ?
C94A C99A H99A 118.4 . . ?
C98A C99A C94A 123.3(8) . . ?
C98A C99A H99A 118.4 . . ?
C94B C99B C98B 120.1(9) . . ?
C94B C99B H99B 120.0 . . ?
C98B C99B H99B 120.0 . . ?
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 106.7 . . ?
C86 C101 C102 111.2(3) . . ?
C86 C101 C108 112.1(3) . . ?
C102 C101 H101 106.7 . . ?
C102 C101 C108 113.1(3) . . ?
C108 C101 H101 106.7 . . ?
C103 C102 C101 123.4(4) . . ?
C103 C102 C107 118.0(4) . . ?
C107 C102 C101 118.6(4) . . ?
C102 C103 H103 119.2 . . ?
C102 C103 C104 121.6(4) . . ?
C104 C103 H103 119.2 . . ?
C103 C104 H104 120.3 . . ?
C105 C104 C103 119.3(5) . . ?
C105 C104 H104 120.3 . . ?
C104 C105 H105 119.9 . . ?
C106 C105 C104 120.1(5) . . ?
C106 C105 H105 119.9 . . ?
C105 C106 H106 119.9 . . ?
C105 C106 C107 120.2(4) . . ?
C107 C106 H106 119.9 . . ?
C102 C107 H107 119.6 . . ?
C106 C107 C102 120.7(4) . . ?
C106 C107 H107 119.6 . . ?
C109 C108 C101 122.0(4) . . ?
C113 C108 C101 119.6(4) . . ?
C113 C108 C109 118.5(5) . . ?
C108 C109 H109 119.7 . . ?
C108 C109 C110 120.7(5) . . ?
C110 C109 H109 119.7 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0(6) . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 119.8 . . ?
C112 C111 C110 120.5(5) . . ?
C112 C111 H111 119.8 . . ?
C111 C112 H112 120.1 . . ?
C111 C112 C113 119.8(5) . . ?
C113 C112 H112 120.1 . . ?
C108 C113 C112 120.6(5) . . ?
C108 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C115 C114 N4 118.3(3) . . ?
C119 C114 N4 119.6(3) . . ?
C119 C114 C115 122.0(3) . . ?
C114 C115 C120 118.7(3) . . ?
C116 C115 C114 118.3(3) . . ?
C116 C115 C120 122.9(3) . . ?
C115 C116 H116 119.1 . . ?
C115 C116 C117 121.7(3) . . ?
C117 C116 H116 119.1 . . ?
C116 C117 C133 120.7(3) . . ?
C118 C117 C116 118.1(3) . . ?
C118 C117 C133 121.2(3) . . ?
C117 C118 H118 118.9 . . ?
C119 C118 C117 122.2(3) . . ?
C119 C118 H118 118.9 . . ?
C114 C119 C134 120.3(3) . . ?
C118 C119 C114 117.6(3) . . ?
C118 C119 C134 122.1(3) . . ?
C115 C120 H120 106.2 . . ?
C121 C120 C115 109.2(3) . . ?
C121 C120 H120 106.2 . . ?
C127 C120 C115 113.1(3) . . ?
C127 C120 H120 106.2 . . ?
C127 C120 C121 115.2(3) . . ?
C122 C121 C120 122.1(3) . . ?
C122 C121 C126 117.8(4) . . ?
C126 C121 C120 120.0(3) . . ?
C121 C122 H122 119.6 . . ?
C121 C122 C123 120.9(4) . . ?
C123 C122 H122 119.6 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.4(4) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 120.2 . . ?
C123 C124 C125 119.5(4) . . ?
C125 C124 H124 120.2 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.1(4) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.4 . . ?
C125 C126 C121 121.3(4) . . ?
C125 C126 H126 119.4 . . ?
C128 C127 C120 118.2(3) . . ?
C132 C127 C120 123.0(3) . . ?
C132 C127 C128 118.7(4) . . ?
C127 C128 H128 119.7 . . ?
C129 C128 C127 120.7(4) . . ?
C129 C128 H128 119.7 . . ?
C128 C129 H129 120.1 . . ?
C130 C129 C128 119.9(4) . . ?
C130 C129 H129 120.1 . . ?
C129 C130 H130 120.1 . . ?
C131 C130 C129 119.8(4) . . ?
C131 C130 H130 120.1 . . ?
C130 C131 H131 119.8 . . ?
C130 C131 C132 120.3(4) . . ?
C132 C131 H131 119.8 . . ?
C127 C132 C131 120.7(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 105.1 . . ?
C119 C134 C141 112.7(3) . . ?
C135 C134 C119 112.3(3) . . ?
C135 C134 H134 105.1 . . ?
C135 C134 C141 115.4(3) . . ?
C141 C134 H134 105.1 . . ?
C136 C135 C134 123.7(4) . . ?
C136 C135 C140 118.1(4) . . ?
C140 C135 C134 118.2(4) . . ?
C135 C136 H136 119.3 . . ?
C135 C136 C137 121.3(5) . . ?
C137 C136 H136 119.3 . . ?
C136 C137 H137 119.8 . . ?
C138 C137 C136 120.3(5) . . ?
C138 C137 H137 119.8 . . ?
C137 C138 H138 120.3 . . ?
C137 C138 C139 119.5(5) . . ?
C139 C138 H138 120.3 . . ?
C138 C139 H139 119.8 . . ?
C138 C139 C140 120.4(5) . . ?
C140 C139 H139 119.8 . . ?
C135 C140 C139 120.3(5) . . ?
C135 C140 H140 119.9 . . ?
C139 C140 H140 119.9 . . ?
C142 C141 C134 122.2(4) . . ?
C146 C141 C134 119.2(3) . . ?
C146 C141 C142 118.2(4) . . ?
C141 C142 H142 120.1 . . ?
C141 C142 C143 119.8(4) . . ?
C143 C142 H142 120.1 . . ?
C142 C143 H143 119.5 . . ?
C144 C143 C142 121.0(4) . . ?
C144 C143 H143 119.5 . . ?
C143 C144 H144 120.3 . . ?
C143 C144 C145 119.3(4) . . ?
C145 C144 H144 120.3 . . ?
C144 C145 H145 120.0 . . ?
C144 C145 C146 120.1(4) . . ?
C146 C145 H145 120.0 . . ?
C141 C146 C145 121.5(4) . . ?
C141 C146 H146 119.3 . . ?
C145 C146 H146 119.3 . . ?
C148 C147 Cu2 176.7(4) . . ?
C147 C148 C149 179.0(5) . . ?
C150 C149 C148 121.3(4) . . ?
C154 C149 C148 120.4(4) . . ?
C154 C149 C150 118.3(4) . . ?
C149 C150 H150 119.6 . . ?
C151 C150 C149 120.7(4) . . ?
C151 C150 H150 119.6 . . ?
C150 C151 H151 119.8 . . ?
C150 C151 C152 120.4(4) . . ?
C152 C151 H151 119.8 . . ?
C151 C152 H152 120.2 . . ?
C153 C152 C151 119.6(4) . . ?
C153 C152 H152 120.2 . . ?
C152 C153 H153 119.7 . . ?
C152 C153 C154 120.7(4) . . ?
C154 C153 H153 119.7 . . ?
C149 C154 H154 119.8 . . ?
C153 C154 C149 120.4(4) . . ?
C153 C154 H154 119.8 . . ?
Cl1A C155 Cl2A 115.7(6) . . ?
Cl1A C155 H15A 108.3 . . ?
Cl1A C155 H15B 108.3 . . ?
Cl2A C155 H15A 108.3 . . ?
Cl2A C155 H15B 108.3 . . ?
H15A C155 H15B 107.4 . . ?
Cl1B C156 H15C 108.8 . . ?
Cl1B C156 H15D 108.8 . . ?
Cl2B C156 Cl1B 113.9(15) . . ?
Cl2B C156 H15C 108.8 . . ?
Cl2B C156 H15D 108.8 . . ?
H15C C156 H15D 107.7 . . ?
Cl3A C157 Cl4A 112.1(4) . . ?
Cl3A C157 H15E 109.2 . . ?
Cl3A C157 H15F 109.2 . . ?
Cl4A C157 H15E 109.2 . . ?
Cl4A C157 H15F 109.2 . . ?
H15E C157 H15F 107.9 . . ?
Cl3B C158 H15G 107.0 . . ?
Cl3B C158 H15H 107.0 . . ?
Cl4B C158 Cl3B 121.4(17) . . ?
Cl4B C158 H15G 107.0 . . ?
Cl4B C158 H15H 107.0 . . ?
H15G C158 H15H 106.7 . . ?
Cl5A C159 H15I 109.5 . . ?
Cl5A C159 H15J 109.5 . . ?
Cl6A C159 Cl5A 110.8(5) . . ?
Cl6A C159 H15I 109.5 . . ?
Cl6A C159 H15J 109.5 . . ?
H15I C159 H15J 108.1 . . ?
Cl5B C160 Cl6B 107.4(9) . . ?
Cl5B C160 H16A 110.2 . . ?
Cl5B C160 H16B 110.2 . . ?
Cl6B C160 H16A 110.2 . . ?
Cl6B C160 H16B 110.2 . . ?
H16A C160 H16B 108.5 . . ?

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 -0.8(4) . . . . ?
N1 C4 C5 C6 179.0(3) . . . . ?
N1 C4 C5 C10 -3.0(5) . . . . ?
N1 C4 C9 C8 -179.8(3) . . . . ?
N1 C4 C9 C24 3.2(5) . . . . ?
N2 C37 C38 C39 177.7(3) . . . . ?
N2 C37 C38 C43 -4.5(5) . . . . ?
N2 C37 C42 C41 -178.9(3) . . . . ?
N2 C37 C42 C57 -0.5(5) . . . . ?
C1 N1 C2 C3 1.6(4) . . . . ?
C1 N1 C4 C5 -89.3(4) . . . . ?
C1 N1 C4 C9 90.9(4) . . . . ?
C1 N2 C3 C2 -0.3(4) . . . . ?
C1 N2 C37 C38 -84.8(4) . . . . ?
C1 N2 C37 C42 95.1(4) . . . . ?
C2 N1 C1 Cu1 169.1(2) . . . . ?
C2 N1 C1 N2 -1.7(4) . . . . ?
C2 N1 C4 C5 100.8(4) . . . . ?
C2 N1 C4 C9 -78.9(4) . . . . ?
C3 N2 C1 Cu1 -168.9(3) . . . . ?
C3 N2 C1 N1 1.2(4) . . . . ?
C3 N2 C37 C38 98.5(4) . . . . ?
C3 N2 C37 C42 -81.5(4) . . . . ?
C4 N1 C1 Cu1 -2.0(5) . . . . ?
C4 N1 C1 N2 -172.9(3) . . . . ?
C4 N1 C2 C3 172.5(3) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
C4 C5 C10 C11 -63.9(4) . . . . ?
C4 C5 C10 C17 169.0(3) . . . . ?
C4 C9 C24 C25 -141.1(3) . . . . ?
C4 C9 C24 C31 90.3(4) . . . . ?
C5 C4 C9 C8 0.4(5) . . . . ?
C5 C4 C9 C24 -176.6(3) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C5 C6 C7 C23 178.6(4) . . . . ?
C5 C10 C11 C12 -30.6(5) . . . . ?
C5 C10 C11 C16 147.0(3) . . . . ?
C5 C10 C17 C18 -92.8(4) . . . . ?
C5 C10 C17 C22 82.9(4) . . . . ?
C6 C5 C10 C11 114.0(4) . . . . ?
C6 C5 C10 C17 -13.1(5) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C7 C8 C9 C4 0.4(6) . . . . ?
C7 C8 C9 C24 177.3(4) . . . . ?
C8 C9 C24 C25 42.0(5) . . . . ?
C8 C9 C24 C31 -86.6(4) . . . . ?
C9 C4 C5 C6 -1.2(5) . . . . ?
C9 C4 C5 C10 176.7(3) . . . . ?
C9 C24 C25 C26 82.2(4) . . . . ?
C9 C24 C25 C30 -94.3(4) . . . . ?
C9 C24 C31 C32 -173.1(3) . . . . ?
C9 C24 C31 C36 5.3(5) . . . . ?
C10 C5 C6 C7 -176.6(3) . . . . ?
C10 C11 C12 C13 176.2(4) . . . . ?
C10 C11 C16 C15 -175.6(4) . . . . ?
C10 C17 C18 C19 174.3(4) . . . . ?
C10 C17 C22 C21 -173.9(3) . . . . ?
C11 C10 C17 C18 141.2(4) . . . . ?
C11 C10 C17 C22 -43.1(5) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C11 C16 C15 2.1(6) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C15 C16 C11 -1.2(6) . . . . ?
C16 C11 C12 C13 -1.4(6) . . . . ?
C17 C10 C11 C12 95.5(4) . . . . ?
C17 C10 C11 C16 -86.9(4) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C17 C22 C21 1.8(6) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C20 C21 C22 C17 -0.8(6) . . . . ?
C22 C17 C18 C19 -1.5(6) . . . . ?
C23 C7 C8 C9 -179.5(4) . . . . ?
C24 C25 C26 C27 -176.2(4) . . . . ?
C24 C25 C30 C29 175.5(4) . . . . ?
C24 C31 C32 C33 178.2(3) . . . . ?
C24 C31 C36 C35 -177.0(3) . . . . ?
C25 C24 C31 C32 60.4(4) . . . . ?
C25 C24 C31 C36 -121.2(4) . . . . ?
C25 C26 C27 C28 0.3(7) . . . . ?
C26 C25 C30 C29 -1.1(6) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C28 C29 C30 C25 0.8(6) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
C31 C24 C25 C26 -150.6(4) . . . . ?
C31 C24 C25 C30 32.9(5) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C32 C31 C36 C35 1.4(6) . . . . ?
C32 C33 C34 C35 1.4(6) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C31 -1.2(6) . . . . ?
C36 C31 C32 C33 -0.2(6) . . . . ?
C37 N2 C1 Cu1 14.1(5) . . . . ?
C37 N2 C1 N1 -175.8(3) . . . . ?
C37 N2 C3 C2 176.8(3) . . . . ?
C37 C38 C39 C40 1.6(6) . . . . ?
C37 C38 C43 C44 -97.5(4) . . . . ?
C37 C38 C43 C50 135.9(4) . . . . ?
C37 C42 C57 C58 128.9(4) . . . . ?
C37 C42 C57 C64 -99.3(4) . . . . ?
C38 C37 C42 C41 1.1(6) . . . . ?
C38 C37 C42 C57 179.4(3) . . . . ?
C38 C39 C40 C41 0.1(6) . . . . ?
C38 C39 C40 C56 179.9(4) . . . . ?
C38 C43 C44 C45 163.2(3) . . . . ?
C38 C43 C44 C49 -20.4(5) . . . . ?
C38 C43 C50 C51 101.4(5) . . . . ?
C38 C43 C50 C55 -75.3(5) . . . . ?
C39 C38 C43 C44 80.2(4) . . . . ?
C39 C38 C43 C50 -46.4(5) . . . . ?
C39 C40 C41 C42 -1.4(6) . . . . ?
C40 C41 C42 C37 0.8(6) . . . . ?
C40 C41 C42 C57 -177.5(4) . . . . ?
C41 C42 C57 C58 -52.9(5) . . . . ?
C41 C42 C57 C64 79.0(5) . . . . ?
C42 C37 C38 C39 -2.3(6) . . . . ?
C42 C37 C38 C43 175.5(3) . . . . ?
C42 C57 C58 C59 -94.6(4) . . . . ?
C42 C57 C58 C63 82.4(5) . . . . ?
C42 C57 C64 C65 20.4(5) . . . . ?
C42 C57 C64 C69 -167.8(4) . . . . ?
C43 C38 C39 C40 -176.2(4) . . . . ?
C43 C44 C45 C46 175.7(3) . . . . ?
C43 C44 C49 C48 -175.7(3) . . . . ?
C43 C50 C51 C52 -178.1(6) . . . . ?
C43 C50 C55 C54 179.8(5) . . . . ?
C44 C43 C50 C51 -26.0(6) . . . . ?
C44 C43 C50 C55 157.3(4) . . . . ?
C44 C45 C46 C47 0.3(6) . . . . ?
C45 C44 C49 C48 0.6(5) . . . . ?
C45 C46 C47 C48 0.5(6) . . . . ?
C46 C47 C48 C49 -0.8(6) . . . . ?
C47 C48 C49 C44 0.2(6) . . . . ?
C49 C44 C45 C46 -0.9(6) . . . . ?
C50 C43 C44 C45 -70.0(4) . . . . ?
C50 C43 C44 C49 106.4(4) . . . . ?
C50 C51 C52 C53 -2.2(12) . . . . ?
C51 C50 C55 C54 3.0(8) . . . . ?
C51 C52 C53 C54 4.1(12) . . . . ?
C52 C53 C54 C55 -2.4(10) . . . . ?
C53 C54 C55 C50 -1.1(9) . . . . ?
C55 C50 C51 C52 -1.3(10) . . . . ?
C56 C40 C41 C42 178.8(4) . . . . ?
C57 C58 C59 C60 175.7(4) . . . . ?
C57 C58 C63 C62 -175.0(4) . . . . ?
C57 C64 C65 C66 170.7(4) . . . . ?
C57 C64 C69 C68 -170.0(4) . . . . ?
C58 C57 C64 C65 149.6(4) . . . . ?
C58 C57 C64 C69 -38.6(5) . . . . ?
C58 C59 C60 C61 -0.6(7) . . . . ?
C59 C58 C63 C62 2.1(7) . . . . ?
C59 C60 C61 C62 1.9(8) . . . . ?
C60 C61 C62 C63 -1.2(9) . . . . ?
C61 C62 C63 C58 -0.8(8) . . . . ?
C63 C58 C59 C60 -1.4(6) . . . . ?
C64 C57 C58 C59 135.8(4) . . . . ?
C64 C57 C58 C63 -47.1(5) . . . . ?
C64 C65 C66 C67 -0.3(7) . . . . ?
C65 C64 C69 C68 2.2(7) . . . . ?
C65 C66 C67 C68 1.2(9) . . . . ?
C66 C67 C68 C69 -0.3(10) . . . . ?
C67 C68 C69 C64 -1.4(9) . . . . ?
C69 C64 C65 C66 -1.3(6) . . . . ?
C70 Cu1 C1 N1 -74.2(10) . . . . ?
C70 Cu1 C1 N2 94.0(10) . . . . ?
C71 C72 C73 C74 179.8(5) . . . . ?
C71 C72 C77 C76 -179.9(5) . . . . ?
C72 C73 C74 C75 0.0(8) . . . . ?
C73 C72 C77 C76 0.4(8) . . . . ?
C73 C74 C75 C76 0.6(8) . . . . ?
C74 C75 C76 C77 -0.7(8) . . . . ?
C75 C76 C77 C72 0.2(8) . . . . ?
C77 C72 C73 C74 -0.5(7) . . . . ?
N3 C79 C80 N4 0.2(4) . . . . ?
N3 C81 C82 C83 170.3(4) . . . . ?
N3 C81 C82 C87 -12.8(5) . . . . ?
N3 C81 C86 C85 -172.0(4) . . . . ?
N3 C81 C86 C101 12.4(5) . . . . ?
N4 C114 C115 C116 175.8(3) . . . . ?
N4 C114 C115 C120 -8.4(5) . . . . ?
N4 C114 C119 C118 -176.6(3) . . . . ?
N4 C114 C119 C134 3.6(5) . . . . ?
C78 N3 C79 C80 -0.3(4) . . . . ?
C78 N3 C81 C82 -87.8(4) . . . . ?
C78 N3 C81 C86 87.0(4) . . . . ?
C78 N4 C80 C79 0.0(4) . . . . ?
C78 N4 C114 C115 -80.0(4) . . . . ?
C78 N4 C114 C119 96.3(4) . . . . ?
C79 N3 C78 Cu2 175.4(3) . . . . ?
C79 N3 C78 N4 0.3(4) . . . . ?
C79 N3 C81 C82 83.3(5) . . . . ?
C79 N3 C81 C86 -101.9(5) . . . . ?
C80 N4 C78 Cu2 -175.3(2) . . . . ?
C80 N4 C78 N3 -0.1(4) . . . . ?
C80 N4 C114 C115 99.2(4) . . . . ?
C80 N4 C114 C119 -84.5(4) . . . . ?
C81 N3 C78 Cu2 -11.9(5) . . . . ?
C81 N3 C78 N4 172.9(3) . . . . ?
C81 N3 C79 C80 -172.0(3) . . . . ?
C81 C82 C83 C84 2.1(6) . . . . ?
C81 C82 C87 C88 149.3(4) . . . . ?
C81 C82 C87 C94A -83.3(7) . . . . ?
C81 C82 C87 C94B -79.9(9) . . . . ?
C81 C86 C101 C102 77.2(5) . . . . ?
C81 C86 C101 C108 -155.1(4) . . . . ?
C82 C81 C86 C85 2.5(6) . . . . ?
C82 C81 C86 C101 -173.0(4) . . . . ?
C82 C83 C84 C85 1.8(7) . . . . ?
C82 C83 C84 C100 -178.9(4) . . . . ?
C82 C87 C88 C89 -97.8(5) . . . . ?
C82 C87 C88 C93 88.1(5) . . . . ?
C82 C87 C94A C95A -35.3(12) . . . . ?
C82 C87 C94A C99A 148.7(10) . . . . ?
C82 C87 C94B C95B -9.7(16) . . . . ?
C82 C87 C94B C99B 166.3(10) . . . . ?
C83 C82 C87 C88 -34.0(6) . . . . ?
C83 C82 C87 C94A 93.4(7) . . . . ?
C83 C82 C87 C94B 96.8(9) . . . . ?
C83 C84 C85 C86 -3.7(7) . . . . ?
C84 C85 C86 C81 1.6(6) . . . . ?
C84 C85 C86 C101 177.1(4) . . . . ?
C85 C86 C101 C102 -98.2(5) . . . . ?
C85 C86 C101 C108 29.5(5) . . . . ?
C86 C81 C82 C83 -4.3(6) . . . . ?
C86 C81 C82 C87 172.6(4) . . . . ?
C86 C101 C102 C103 9.4(6) . . . . ?
C86 C101 C102 C107 -170.0(4) . . . . ?
C86 C101 C108 C109 -103.8(4) . . . . ?
C86 C101 C108 C113 75.8(5) . . . . ?
C87 C82 C83 C84 -174.7(4) . . . . ?
C87 C88 C89 C90 -174.8(5) . . . . ?
C87 C88 C93 C92 175.4(5) . . . . ?
C87 C94A C95A C96A -176.4(10) . . . . ?
C87 C94A C99A C98A 177.6(11) . . . . ?
C87 C94B C95B C96B 174.4(12) . . . . ?
C87 C94B C99B C98B -173.5(12) . . . . ?
C88 C87 C94A C95A 92.5(11) . . . . ?
C88 C87 C94A C99A -83.5(12) . . . . ?
C88 C87 C94B C95B 124.5(12) . . . . ?
C88 C87 C94B C99B -59.6(15) . . . . ?
C88 C89 C90 C91 -0.5(9) . . . . ?
C89 C88 C93 C92 1.3(8) . . . . ?
C89 C90 C91 C92 1.0(9) . . . . ?
C90 C91 C92 C93 -0.4(8) . . . . ?
C91 C92 C93 C88 -0.8(8) . . . . ?
C93 C88 C89 C90 -0.6(8) . . . . ?
C94A C87 C88 C89 139.8(6) . . . . ?
C94A C87 C88 C93 -34.2(7) . . . . ?
C94A C95A C96A C97A -0.2(12) . . . . ?
C94B C87 C88 C89 126.0(7) . . . . ?
C94B C87 C88 C93 -48.0(8) . . . . ?
C94B C95B C96B C97B -1.8(14) . . . . ?
C95A C94A C99A C98A 1.2(19) . . . . ?
C95A C96A C97A C98A -0.4(16) . . . . ?
C95B C94B C99B C98B 2(2) . . . . ?
C95B C96B C97B C98B 4(2) . . . . ?
C96A C97A C98A C99A 1(2) . . . . ?
C96B C97B C98B C99B -3(2) . . . . ?
C97A C98A C99A C94A -2(2) . . . . ?
C97B C98B C99B C94B 0(2) . . . . ?
C99A C94A C95A C96A -0.2(13) . . . . ?
C99B C94B C95B C96B -1.5(16) . . . . ?
C100 C84 C85 C86 176.9(4) . . . . ?
C101 C102 C103 C104 -179.9(5) . . . . ?
C101 C102 C107 C106 178.5(4) . . . . ?
C101 C108 C109 C110 179.9(4) . . . . ?
C101 C108 C113 C112 179.7(4) . . . . ?
C102 C101 C108 C109 22.8(5) . . . . ?
C102 C101 C108 C113 -157.5(4) . . . . ?
C102 C103 C104 C105 1.2(9) . . . . ?
C103 C102 C107 C106 -0.9(6) . . . . ?
C103 C104 C105 C106 -0.5(9) . . . . ?
C104 C105 C106 C107 -0.9(8) . . . . ?
C105 C106 C107 C102 1.6(7) . . . . ?
C107 C102 C103 C104 -0.5(8) . . . . ?
C108 C101 C102 C103 -117.8(5) . . . . ?
C108 C101 C102 C107 62.9(5) . . . . ?
C108 C109 C110 C111 0.7(8) . . . . ?
C109 C108 C113 C112 -0.6(7) . . . . ?
C109 C110 C111 C112 -1.3(8) . . . . ?
C110 C111 C112 C113 0.9(8) . . . . ?
C111 C112 C113 C108 0.1(8) . . . . ?
C113 C108 C109 C110 0.3(7) . . . . ?
C114 N4 C78 Cu2 4.0(4) . . . . ?
C114 N4 C78 N3 179.2(3) . . . . ?
C114 N4 C80 C79 -179.3(3) . . . . ?
C114 C115 C116 C117 0.6(5) . . . . ?
C114 C115 C120 C121 -72.1(4) . . . . ?
C114 C115 C120 C127 158.1(3) . . . . ?
C114 C119 C134 C135 90.5(4) . . . . ?
C114 C119 C134 C141 -137.0(4) . . . . ?
C115 C114 C119 C118 -0.4(5) . . . . ?
C115 C114 C119 C134 179.8(3) . . . . ?
C115 C116 C117 C118 0.1(5) . . . . ?
C115 C116 C117 C133 -178.0(3) . . . . ?
C115 C120 C121 C122 -34.5(5) . . . . ?
C115 C120 C121 C126 141.5(3) . . . . ?
C115 C120 C127 C128 -74.1(4) . . . . ?
C115 C120 C127 C132 108.8(4) . . . . ?
C116 C115 C120 C121 103.4(4) . . . . ?
C116 C115 C120 C127 -26.4(5) . . . . ?
C116 C117 C118 C119 -0.9(5) . . . . ?
C117 C118 C119 C114 1.1(5) . . . . ?
C117 C118 C119 C134 -179.1(3) . . . . ?
C118 C119 C134 C135 -89.3(4) . . . . ?
C118 C119 C134 C141 43.2(5) . . . . ?
C119 C114 C115 C116 -0.4(5) . . . . ?
C119 C114 C115 C120 175.3(3) . . . . ?
C119 C134 C135 C136 25.1(5) . . . . ?
C119 C134 C135 C140 -154.6(4) . . . . ?
C119 C134 C141 C142 -139.7(4) . . . . ?
C119 C134 C141 C146 46.7(5) . . . . ?
C120 C115 C116 C117 -174.9(3) . . . . ?
C120 C121 C122 C123 175.5(3) . . . . ?
C120 C121 C126 C125 -175.3(3) . . . . ?
C120 C127 C128 C129 -177.8(4) . . . . ?
C120 C127 C132 C131 177.0(3) . . . . ?
C121 C120 C127 C128 159.2(3) . . . . ?
C121 C120 C127 C132 -17.9(5) . . . . ?
C121 C122 C123 C124 -0.3(6) . . . . ?
C122 C121 C126 C125 0.9(6) . . . . ?
C122 C123 C124 C125 0.8(6) . . . . ?
C123 C124 C125 C126 -0.4(6) . . . . ?
C124 C125 C126 C121 -0.5(6) . . . . ?
C126 C121 C122 C123 -0.6(5) . . . . ?
C127 C120 C121 C122 94.1(4) . . . . ?
C127 C120 C121 C126 -89.9(4) . . . . ?
C127 C128 C129 C130 0.7(6) . . . . ?
C128 C127 C132 C131 -0.1(6) . . . . ?
C128 C129 C130 C131 -0.2(7) . . . . ?
C129 C130 C131 C132 -0.5(7) . . . . ?
C130 C131 C132 C127 0.6(6) . . . . ?
C132 C127 C128 C129 -0.6(6) . . . . ?
C133 C117 C118 C119 177.1(3) . . . . ?
C134 C135 C136 C137 -178.8(4) . . . . ?
C134 C135 C140 C139 179.2(4) . . . . ?
C134 C141 C142 C143 -172.2(4) . . . . ?
C134 C141 C146 C145 172.9(4) . . . . ?
C135 C134 C141 C142 -8.9(5) . . . . ?
C135 C134 C141 C146 177.6(4) . . . . ?
C135 C136 C137 C138 -0.1(7) . . . . ?
C136 C135 C140 C139 -0.5(7) . . . . ?
C136 C137 C138 C139 -1.1(8) . . . . ?
C137 C138 C139 C140 1.5(9) . . . . ?
C138 C139 C140 C135 -0.7(9) . . . . ?
C140 C135 C136 C137 0.9(6) . . . . ?
C141 C134 C135 C136 -105.9(4) . . . . ?
C141 C134 C135 C140 74.3(5) . . . . ?
C141 C142 C143 C144 -0.1(7) . . . . ?
C142 C141 C146 C145 -0.9(6) . . . . ?
C142 C143 C144 C145 -1.7(7) . . . . ?
C143 C144 C145 C146 2.2(7) . . . . ?
C144 C145 C146 C141 -0.9(7) . . . . ?
C146 C141 C142 C143 1.4(6) . . . . ?
C148 C149 C150 C151 -177.2(4) . . . . ?
C148 C149 C154 C153 177.2(4) . . . . ?
C149 C150 C151 C152 -0.5(6) . . . . ?
C150 C149 C154 C153 -0.7(6) . . . . ?
C150 C151 C152 C153 0.3(6) . . . . ?
C151 C152 C153 C154 -0.3(6) . . . . ?
C152 C153 C154 C149 0.5(6) . . . . ?
C154 C149 C150 C151 0.6(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 2.062
_oxdiff_exptl_absorpt_empirical_full_min 0.612
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_27_04-cf3
_database_code_depnum_ccdc_archive 'CCDC 2111437'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C78 H60 Cu F3 N2), C H2 Cl2'
_chemical_formula_sum            'C157 H122 Cl2 Cu2 F6 N4'
_chemical_formula_weight         2376.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H60N2F3Cu
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6498(4)
_cell_length_b                   16.3284(4)
_cell_length_c                   18.4972(6)
_cell_angle_alpha                88.395(2)
_cell_angle_beta                 74.166(3)
_cell_angle_gamma                89.909(3)
_cell_volume                     3093.24(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4460
_cell_measurement_theta_min      2.6770
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.849
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1238
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -8 7 0.0165
1 8 -7 0.0165
-7 1 -3 0.0643
7 -1 3 0.0643
-1 7 8 0.0327
1 -7 -8 0.0327

_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.033
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
-0.7360 -8.2287 6.5697 -0.2316 -0.9667 0.1086
0.7360 8.2287 -6.5697 0.2316 0.9667 -0.1086
-6.8429 1.4890 -3.0594 -0.0251 -0.1082 -0.9938
6.8429 -1.4890 3.0594 0.0251 0.1082 0.9938
-1.3131 6.9199 8.0548 -0.9301 0.2224 -0.2923
1.3131 -6.9199 -8.0548 0.9301 -0.2224 0.2923

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29545
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         2.707
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  32.00   1.00    9.00    --  -41.55  57.00 -30.00  102
  2  ω   -116.00 -17.00   1.00    9.00    --  -41.55 -38.00   0.00   99
  3  ω     30.00  99.00   1.00    9.00    --   41.55-128.00 -12.00   69
  4  ω     33.00 132.00   1.00   17.00    --  106.01 -45.00-150.00   99
  5  ω     33.00 112.00   1.00   17.00    --  106.01-125.00 120.00   79
  6  ω    103.00 178.00   1.00   17.00    --  106.01  77.00 -90.00   75
  7  ω     53.00 178.00   1.00   17.00    --  106.01  15.00-120.00  125
  8  ω     34.00 135.00   1.00   17.00    --  106.01 -61.00  90.00  101
  9  ω   -114.00 -13.00   1.00    9.00    --  -41.55 -57.00 -90.00  101
 10  ω   -114.00 -13.00   1.00    9.00    --  -41.55 -57.00 150.00  101
 11  ω     53.00 178.00   1.00   17.00    --  106.01  15.00  60.00  125
 12  ω     80.00 178.00   1.00   17.00    --  106.01  45.00 120.00   98
 13  ω     77.00 178.00   1.00   17.00    --  106.01  61.00 -60.00  101
 14  ω     33.00 112.00   1.00   17.00    --  106.01-125.00  60.00   79
 15  ω    -87.00  -6.00   1.00    9.00    --  -41.55 125.00  60.00   81
 16  ω   -114.00 -13.00   1.00    9.00    --  -41.55 -57.00  60.00  101
 17  ω     33.00 112.00   1.00   17.00    --  106.01-125.00 -90.00   79
 18  ω     77.00 104.00   1.00   17.00    --  106.01  61.00  60.00   27
;
_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      0.0306434000
_diffrn_orient_matrix_UB_12      -0.0372499000
_diffrn_orient_matrix_UB_13      -0.0784742000
_diffrn_orient_matrix_UB_21      0.0503321000
_diffrn_orient_matrix_UB_22      0.0839780000
_diffrn_orient_matrix_UB_23      -0.0363280000
_diffrn_orient_matrix_UB_31      0.1383339000
_diffrn_orient_matrix_UB_32      -0.0216732000
_diffrn_orient_matrix_UB_33      0.0048788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9103
_reflns_number_total             10904
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         10904
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.031
_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)+(0.0670P)²+2.7094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1372
_refine_special_details          ?
_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
 Cl1-C79 = Cl2-C79
 1.746 with sigma of 0.005
 Cl1-Cl2
 2.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1) = Uanis(C79) = Uanis(Cl2)
4. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C79(0.5) H79A(0.5) H79B(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
5.b Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C73(H73), C74(H74), C76(H76), C77(H77)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.57421(3) 0.70441(2) 0.73886(2) 0.02804(11) Uani 1 1 d . . . . .
F1 F -0.0655(2) 0.31425(13) 0.92544(14) 0.0884(8) Uani 1 1 d . . . . .
F2 F 0.0845(2) 0.22543(12) 0.92471(11) 0.0718(6) Uani 1 1 d . . . . .
F3 F 0.01246(17) 0.24496(10) 0.82814(10) 0.0502(4) Uani 1 1 d . . . . .
N1 N 0.71619(17) 0.84956(11) 0.65602(10) 0.0199(4) Uani 1 1 d . . . . .
N2 N 0.81985(18) 0.78730(11) 0.72481(10) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.7051(2) 0.78529(13) 0.70591(12) 0.0213(4) Uani 1 1 d . . . . .
C2 C 0.8346(2) 0.88979(13) 0.64424(12) 0.0238(5) Uani 1 1 d . . . . .
H2 H 0.864198 0.935995 0.611712 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8998(2) 0.85083(14) 0.68775(13) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.984082 0.864267 0.692176 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6180(2) 0.86837(13) 0.61795(12) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.5116(2) 0.91612(13) 0.65400(12) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.4162(2) 0.93153(13) 0.61654(12) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.343544 0.964452 0.639699 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4246(2) 0.90011(13) 0.54638(12) 0.0239(5) Uani 1 1 d . . . . .
C8 C 0.5323(2) 0.85267(13) 0.51252(12) 0.0237(5) Uani 1 1 d . . . . .
H8 H 0.538565 0.830879 0.464584 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6312(2) 0.83629(12) 0.54701(12) 0.0214(4) Uani 1 1 d . . . . .
C10 C 0.4983(2) 0.94921(13) 0.73183(12) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.586511 0.944443 0.740844 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4048(2) 0.89944(14) 0.79512(13) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.3354(2) 0.83167(15) 0.78278(14) 0.0326(5) Uani 1 1 d . . . . .
H12 H 0.342301 0.815697 0.732863 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2557(3) 0.78700(17) 0.84339(16) 0.0413(6) Uani 1 1 d . . . . .
H13 H 0.209096 0.740500 0.834457 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2439(3) 0.80973(18) 0.91590(16) 0.0464(7) Uani 1 1 d . . . . .
H14 H 0.188920 0.779303 0.956899 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3125(3) 0.87712(19) 0.92900(15) 0.0450(7) Uani 1 1 d . . . . .
H15 H 0.304882 0.892864 0.979071 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3924(3) 0.92164(17) 0.86905(13) 0.0346(6) Uani 1 1 d . . . . .
H16 H 0.439175 0.967808 0.878432 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4665(2) 1.04028(14) 0.73341(12) 0.0245(5) Uani 1 1 d . . . . .
C18 C 0.3400(2) 1.06948(15) 0.75681(13) 0.0306(5) Uani 1 1 d . . . . .
H18 H 0.269231 1.032042 0.773927 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3159(3) 1.15311(16) 0.75544(15) 0.0387(6) Uani 1 1 d . . . . .
H19 H 0.228667 1.172277 0.771056 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4168(3) 1.20826(16) 0.73178(15) 0.0422(7) Uani 1 1 d . . . . .
H20 H 0.399636 1.265377 0.731854 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5431(3) 1.18035(16) 0.70792(14) 0.0421(7) Uani 1 1 d . . . . .
H21 H 0.613230 1.218252 0.690884 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5681(3) 1.09647(15) 0.70873(13) 0.0336(6) Uani 1 1 d . . . . .
H22 H 0.655411 1.077599 0.692260 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3187(2) 0.91535(16) 0.50796(14) 0.0312(5) Uani 1 1 d . . . . .
H23A H 0.356989 0.939717 0.457744 0.047 Uiso 1 1 calc R U . . .
H23B H 0.254257 0.952907 0.537615 0.047 Uiso 1 1 calc R U . . .
H23C H 0.276004 0.863350 0.503501 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7497(2) 0.78460(13) 0.51048(12) 0.0230(5) Uani 1 1 d . . . . .
H24 H 0.791686 0.770088 0.551272 0.028 Uiso 1 1 calc R U . . .
C25 C 0.7108(2) 0.70308(13) 0.48341(13) 0.0251(5) Uani 1 1 d . . . . .
C26 C 0.6922(2) 0.63500(15) 0.53212(15) 0.0317(5) Uani 1 1 d . . . . .
H26 H 0.702623 0.640343 0.581161 0.038 Uiso 1 1 calc R U . . .
C27 C 0.6586(3) 0.55944(15) 0.51021(17) 0.0398(6) Uani 1 1 d . . . . .
H27 H 0.647506 0.513299 0.543837 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6413(3) 0.55140(16) 0.43955(18) 0.0417(7) Uani 1 1 d . . . . .
H28 H 0.618022 0.499790 0.424381 0.050 Uiso 1 1 calc R U . . .
C29 C 0.6581(3) 0.61872(16) 0.39091(16) 0.0394(6) Uani 1 1 d . . . . .
H29 H 0.644988 0.613428 0.342467 0.047 Uiso 1 1 calc R U . . .
C30 C 0.6941(2) 0.69422(14) 0.41233(14) 0.0311(5) Uani 1 1 d . . . . .
H30 H 0.707169 0.739894 0.378089 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8532(2) 0.83114(13) 0.44989(12) 0.0234(5) Uani 1 1 d . . . . .
C32 C 0.9835(2) 0.81822(15) 0.44699(13) 0.0297(5) Uani 1 1 d . . . . .
H32 H 1.004877 0.783530 0.483924 0.036 Uiso 1 1 calc R U . . .
C33 C 1.0829(2) 0.85525(16) 0.39088(14) 0.0343(6) Uani 1 1 d . . . . .
H33 H 1.171494 0.845501 0.389553 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0532(2) 0.90630(15) 0.33694(14) 0.0321(5) Uani 1 1 d . . . . .
H34 H 1.120970 0.931186 0.298176 0.038 Uiso 1 1 calc R U . . .
C35 C 0.9240(3) 0.92072(15) 0.34000(14) 0.0328(5) Uani 1 1 d . . . . .
H35 H 0.902808 0.955986 0.303378 0.039 Uiso 1 1 calc R U . . .
C36 C 0.8250(2) 0.88387(14) 0.39638(13) 0.0285(5) Uani 1 1 d . . . . .
H36 H 0.736503 0.894940 0.398345 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8500(2) 0.73103(14) 0.77914(13) 0.0253(5) Uani 1 1 d . . . . .
C38 C 0.8139(2) 0.75239(14) 0.85463(13) 0.0284(5) Uani 1 1 d . . . . .
C39 C 0.8511(3) 0.70044(16) 0.90566(14) 0.0392(6) Uani 1 1 d . . . . .
H39 H 0.830246 0.714779 0.956977 0.047 Uiso 1 1 calc R U . . .
C40 C 0.9180(4) 0.62809(18) 0.88399(16) 0.0506(8) Uani 1 1 d . . . . .
C41 C 0.9424(3) 0.60682(17) 0.80945(16) 0.0454(7) Uani 1 1 d . . . . .
H41 H 0.982760 0.555709 0.794763 0.055 Uiso 1 1 calc R U . . .
C42 C 0.9106(3) 0.65690(15) 0.75536(14) 0.0314(5) Uani 1 1 d . . . . .
C43 C 0.7345(2) 0.82924(14) 0.88045(13) 0.0277(5) Uani 1 1 d . . . . .
H43 H 0.683466 0.840778 0.843297 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6344(2) 0.81321(14) 0.95661(13) 0.0282(5) Uani 1 1 d . . . . .
C45 C 0.5412(3) 0.75169(17) 0.96215(15) 0.0399(6) Uani 1 1 d . . . . .
H45 H 0.541609 0.721085 0.919151 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4484(3) 0.73466(18) 1.02921(17) 0.0458(7) Uani 1 1 d . . . . .
H46 H 0.385852 0.692394 1.032080 0.055 Uiso 1 1 calc R U . . .
C47 C 0.4460(3) 0.77884(18) 1.09217(15) 0.0429(7) Uani 1 1 d . . . . .
H47 H 0.382426 0.766942 1.138383 0.051 Uiso 1 1 calc R U . . .
C48 C 0.5361(3) 0.83992(17) 1.08743(14) 0.0396(6) Uani 1 1 d . . . . .
H48 H 0.534099 0.870851 1.130469 0.048 Uiso 1 1 calc R U . . .
C49 C 0.6309(3) 0.85719(15) 1.02003(13) 0.0327(5) Uani 1 1 d . . . . .
H49 H 0.693365 0.899359 1.017649 0.039 Uiso 1 1 calc R U . . .
C50 C 0.8196(2) 0.90425(14) 0.87877(12) 0.0287(5) Uani 1 1 d . . . . .
C51 C 0.7731(3) 0.98148(15) 0.86579(14) 0.0350(6) Uani 1 1 d . . . . .
H51 H 0.690222 0.986322 0.856136 0.042 Uiso 1 1 calc R U . . .
C52 C 0.8464(3) 1.05149(16) 0.86679(15) 0.0408(7) Uani 1 1 d . . . . .
H52 H 0.813386 1.103741 0.857739 0.049 Uiso 1 1 calc R U . . .
C53 C 0.9660(3) 1.04561(18) 0.88077(17) 0.0475(7) Uani 1 1 d . . . . .
H53 H 1.015996 1.093559 0.881547 0.057 Uiso 1 1 calc R U . . .
C54 C 1.0136(3) 0.96914(19) 0.8938(2) 0.0531(8) Uani 1 1 d . . . . .
H54 H 1.096516 0.964684 0.903414 0.064 Uiso 1 1 calc R U . . .
C55 C 0.9409(3) 0.89929(17) 0.89272(17) 0.0418(6) Uani 1 1 d . . . . .
H55 H 0.974556 0.847207 0.901681 0.050 Uiso 1 1 calc R U . . .
C56 C 0.9602(5) 0.5730(2) 0.9401(2) 0.0871(16) Uani 1 1 d . . . . .
H56A H 0.959511 0.515931 0.925212 0.131 Uiso 1 1 calc R U . . .
H56B H 0.899763 0.579135 0.990100 0.131 Uiso 1 1 calc R U . . .
H56C H 1.048504 0.588364 0.941218 0.131 Uiso 1 1 calc R U . . .
C57 C 0.9395(3) 0.62983(15) 0.67409(13) 0.0313(5) Uani 1 1 d . . . . .
H57 H 0.878116 0.660291 0.650871 0.038 Uiso 1 1 calc R U . . .
C58 C 1.0771(3) 0.65101(14) 0.62667(14) 0.0315(5) Uani 1 1 d . . . . .
C59 C 1.1790(3) 0.66976(15) 0.65706(15) 0.0375(6) Uani 1 1 d . . . . .
H59 H 1.162319 0.673409 0.710010 0.045 Uiso 1 1 calc R U . . .
C60 C 1.3048(3) 0.68326(16) 0.61147(18) 0.0434(7) Uani 1 1 d . . . . .
H60 H 1.373313 0.695668 0.633336 0.052 Uiso 1 1 calc R U . . .
C61 C 1.3305(3) 0.67866(15) 0.53430(17) 0.0408(6) Uani 1 1 d . . . . .
H61 H 1.416475 0.687656 0.502945 0.049 Uiso 1 1 calc R U . . .
C62 C 1.2294(3) 0.66077(16) 0.50297(16) 0.0404(6) Uani 1 1 d . . . . .
H62 H 1.246176 0.657843 0.449959 0.048 Uiso 1 1 calc R U . . .
C63 C 1.1044(3) 0.64720(16) 0.54866(15) 0.0368(6) Uani 1 1 d . . . . .
H63 H 1.036038 0.635104 0.526594 0.044 Uiso 1 1 calc R U . . .
C64 C 0.9070(3) 0.53806(15) 0.67281(14) 0.0325(5) Uani 1 1 d . . . . .
C65 C 1.0004(3) 0.47953(16) 0.64593(16) 0.0374(6) Uani 1 1 d . . . . .
H65 H 1.088768 0.495768 0.624800 0.045 Uiso 1 1 calc R U . . .
C66 C 0.9665(3) 0.39692(17) 0.64945(18) 0.0447(7) Uani 1 1 d . . . . .
H66 H 1.031842 0.357342 0.630537 0.054 Uiso 1 1 calc R U . . .
C67 C 0.8393(3) 0.37210(18) 0.68003(18) 0.0478(7) Uani 1 1 d . . . . .
H67 H 0.816851 0.315562 0.683730 0.057 Uiso 1 1 calc R U . . .
C68 C 0.7443(3) 0.4307(2) 0.7054(2) 0.0543(8) Uani 1 1 d . . . . .
H68 H 0.655695 0.414430 0.725231 0.065 Uiso 1 1 calc R U . . .
C69 C 0.7780(3) 0.51260(18) 0.70200(18) 0.0456(7) Uani 1 1 d . . . . .
H69 H 0.712168 0.552172 0.719845 0.055 Uiso 1 1 calc R U . . .
C70 C 0.4647(3) 0.61244(15) 0.76669(15) 0.0386(6) Uani 1 1 d . . . . .
C71 C 0.4052(3) 0.55030(16) 0.78436(15) 0.0382(6) Uani 1 1 d . . . . .
C72 C 0.3213(3) 0.47911(15) 0.80619(14) 0.0347(6) Uani 1 1 d . . . . .
C73 C 0.2107(3) 0.47123(17) 0.78082(18) 0.0444(7) Uani 1 1 d . . . . .
H73 H 0.193939 0.511292 0.746429 0.053 Uiso 1 1 calc R U . . .
C74 C 0.1245(3) 0.40659(16) 0.80440(17) 0.0416(6) Uani 1 1 d . . . . .
H74 H 0.049057 0.402692 0.786662 0.050 Uiso 1 1 calc R U . . .
C75 C 0.1482(3) 0.34805(16) 0.85350(14) 0.0376(6) Uani 1 1 d . . . . .
C76 C 0.2619(3) 0.35199(18) 0.87657(15) 0.0459(7) Uani 1 1 d . . . . .
H76 H 0.280756 0.309961 0.908522 0.055 Uiso 1 1 calc R U . . .
C77 C 0.3472(3) 0.41710(18) 0.85297(16) 0.0452(7) Uani 1 1 d . . . . .
H77 H 0.424594 0.419525 0.868950 0.054 Uiso 1 1 calc R U . . .
C78 C 0.0471(3) 0.28321(17) 0.88287(16) 0.0477(7) Uani 1 1 d . . . . .
Cl1 Cl 0.4587(4) 0.49382(19) 1.01610(17) 0.1246(8) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.7029(4) 0.46441(17) 0.90364(17) 0.1246(8) Uani 0.5 1 d D U P A -1
C79 C 0.5846(8) 0.5357(4) 0.9426(5) 0.1246(8) Uani 0.5 1 d D U P A -1
H79A H 0.546988 0.558311 0.902958 0.150 Uiso 0.5 1 calc R U P A -1
H79B H 0.625945 0.581450 0.961840 0.150 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.885(2) . ?
Cu1 C70 1.875(3) . ?
F1 C78 1.349(4) . ?
F2 C78 1.332(4) . ?
F3 C78 1.338(3) . ?
N1 C1 1.361(3) . ?
N1 C2 1.384(3) . ?
N1 C4 1.440(3) . ?
N2 C1 1.361(3) . ?
N2 C3 1.384(3) . ?
N2 C37 1.443(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C9 1.398(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.522(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C7 C8 1.393(3) . ?
C7 C23 1.505(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 C24 1.524(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.528(3) . ?
C10 C17 1.524(3) . ?
C11 C12 1.390(4) . ?
C11 C16 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 C22 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.532(3) . ?
C24 C31 1.527(3) . ?
C25 C26 1.391(3) . ?
C25 C30 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(3) . ?
C37 C42 1.395(3) . ?
C38 C39 1.388(3) . ?
C38 C43 1.525(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(4) . ?
C40 C41 1.386(4) . ?
C40 C56 1.512(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(3) . ?
C42 C57 1.528(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.533(3) . ?
C43 C50 1.519(3) . ?
C44 C45 1.395(4) . ?
C44 C49 1.384(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(3) . ?
C50 C55 1.386(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.370(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(4) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.523(4) . ?
C57 C64 1.541(3) . ?
C58 C59 1.390(4) . ?
C58 C63 1.395(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(4) . ?
C64 C69 1.392(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.374(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.187(4) . ?
C71 C72 1.446(4) . ?
C72 C73 1.390(4) . ?
C72 C77 1.389(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.380(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.370(4) . ?
C75 C76 1.391(4) . ?
C75 C78 1.493(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.381(4) . ?
C77 H77 0.9500 . ?
Cl1 C79 1.751(5) . ?
Cl2 C79 1.735(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?

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 171.24(11) . . ?
C1 N1 C2 111.61(18) . . ?
C1 N1 C4 122.70(18) . . ?
C2 N1 C4 125.59(17) . . ?
C1 N2 C3 111.80(18) . . ?
C1 N2 C37 123.02(18) . . ?
C3 N2 C37 125.14(19) . . ?
N1 C1 Cu1 131.26(16) . . ?
N2 C1 Cu1 125.20(15) . . ?
N2 C1 N1 103.38(18) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.74(19) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.47(19) . . ?
C2 C3 H3 126.8 . . ?
C5 C4 N1 118.86(19) . . ?
C5 C4 C9 122.5(2) . . ?
C9 C4 N1 118.61(19) . . ?
C4 C5 C10 121.52(19) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 120.9(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.6(2) . . ?
C6 C7 C23 121.1(2) . . ?
C8 C7 C23 120.3(2) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(2) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C24 120.10(19) . . ?
C8 C9 C4 117.6(2) . . ?
C8 C9 C24 122.3(2) . . ?
C5 C10 H10 106.3 . . ?
C5 C10 C11 113.71(19) . . ?
C5 C10 C17 110.67(17) . . ?
C11 C10 H10 106.3 . . ?
C17 C10 H10 106.3 . . ?
C17 C10 C11 112.91(18) . . ?
C12 C11 C10 123.3(2) . . ?
C12 C11 C16 118.6(2) . . ?
C16 C11 C10 118.1(2) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C10 122.8(2) . . ?
C18 C17 C22 118.5(2) . . ?
C22 C17 C10 118.8(2) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.6(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 105.9 . . ?
C9 C24 C25 112.11(18) . . ?
C9 C24 C31 113.57(17) . . ?
C25 C24 H24 105.9 . . ?
C31 C24 H24 105.9 . . ?
C31 C24 C25 112.71(18) . . ?
C26 C25 C24 118.6(2) . . ?
C30 C25 C24 122.8(2) . . ?
C30 C25 C26 118.6(2) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.3(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C24 118.0(2) . . ?
C36 C31 C24 123.8(2) . . ?
C36 C31 C32 118.1(2) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.0(2) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 N2 118.1(2) . . ?
C42 C37 N2 119.5(2) . . ?
C42 C37 C38 122.3(2) . . ?
C37 C38 C43 121.4(2) . . ?
C39 C38 C37 117.6(2) . . ?
C39 C38 C43 121.0(2) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(2) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C56 121.3(3) . . ?
C41 C40 C39 117.9(2) . . ?
C41 C40 C56 120.8(3) . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C42 122.9(2) . . ?
C42 C41 H41 118.6 . . ?
C37 C42 C57 122.6(2) . . ?
C41 C42 C37 117.0(2) . . ?
C41 C42 C57 120.4(2) . . ?
C38 C43 H43 106.5 . . ?
C38 C43 C44 110.68(19) . . ?
C44 C43 H43 106.5 . . ?
C50 C43 C38 112.8(2) . . ?
C50 C43 H43 106.5 . . ?
C50 C43 C44 113.46(19) . . ?
C45 C44 C43 118.4(2) . . ?
C49 C44 C43 123.4(2) . . ?
C49 C44 C45 118.3(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.5(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 120.4(2) . . ?
C44 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C43 119.4(2) . . ?
C55 C50 C43 122.4(2) . . ?
C55 C50 C51 118.2(2) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.5(3) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.9(3) . . ?
C54 C55 H55 119.6 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 H57 106.8 . . ?
C42 C57 C64 109.7(2) . . ?
C58 C57 C42 113.8(2) . . ?
C58 C57 H57 106.8 . . ?
C58 C57 C64 112.5(2) . . ?
C64 C57 H57 106.8 . . ?
C59 C58 C57 123.5(2) . . ?
C59 C58 C63 118.0(3) . . ?
C63 C58 C57 118.4(2) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.2(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(3) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.4(3) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.5 . . ?
C62 C63 C58 121.0(3) . . ?
C62 C63 H63 119.5 . . ?
C65 C64 C57 123.1(2) . . ?
C65 C64 C69 118.4(2) . . ?
C69 C64 C57 118.5(2) . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.7(3) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(3) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.1(3) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.3(3) . . ?
C69 C68 H68 119.9 . . ?
C64 C69 H69 119.5 . . ?
C68 C69 C64 121.0(3) . . ?
C68 C69 H69 119.5 . . ?
C71 C70 Cu1 174.1(3) . . ?
C70 C71 C72 174.5(3) . . ?
C73 C72 C71 120.3(2) . . ?
C77 C72 C71 121.9(3) . . ?
C77 C72 C73 117.8(2) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 121.6(3) . . ?
C74 C73 H73 119.2 . . ?
C73 C74 H74 120.1 . . ?
C75 C74 C73 119.7(3) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 C76 119.9(2) . . ?
C74 C75 C78 118.1(3) . . ?
C76 C75 C78 122.0(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.9(3) . . ?
C77 C76 H76 120.1 . . ?
C72 C77 H77 119.5 . . ?
C76 C77 C72 120.9(3) . . ?
C76 C77 H77 119.5 . . ?
F1 C78 C75 112.1(2) . . ?
F2 C78 F1 106.9(3) . . ?
F2 C78 F3 106.8(2) . . ?
F2 C78 C75 113.3(3) . . ?
F3 C78 F1 104.4(3) . . ?
F3 C78 C75 112.8(2) . . ?
Cl1 C79 H79A 109.1 . . ?
Cl1 C79 H79B 109.1 . . ?
Cl2 C79 Cl1 112.7(4) . . ?
Cl2 C79 H79A 109.1 . . ?
Cl2 C79 H79B 109.1 . . ?
H79A C79 H79B 107.8 . . ?

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 0.4(2) . . . . ?
N1 C4 C5 C6 -178.33(18) . . . . ?
N1 C4 C5 C10 0.7(3) . . . . ?
N1 C4 C9 C8 177.53(18) . . . . ?
N1 C4 C9 C24 -1.7(3) . . . . ?
N2 C37 C38 C39 -175.8(2) . . . . ?
N2 C37 C38 C43 5.1(3) . . . . ?
N2 C37 C42 C41 177.2(2) . . . . ?
N2 C37 C42 C57 -3.8(4) . . . . ?
C1 N1 C2 C3 -0.4(3) . . . . ?
C1 N1 C4 C5 85.0(3) . . . . ?
C1 N1 C4 C9 -93.4(2) . . . . ?
C1 N2 C3 C2 -0.2(3) . . . . ?
C1 N2 C37 C38 -89.0(3) . . . . ?
C1 N2 C37 C42 89.4(3) . . . . ?
C2 N1 C1 Cu1 -175.17(17) . . . . ?
C2 N1 C1 N2 0.3(2) . . . . ?
C2 N1 C4 C5 -99.0(2) . . . . ?
C2 N1 C4 C9 82.7(3) . . . . ?
C3 N2 C1 Cu1 175.76(16) . . . . ?
C3 N2 C1 N1 0.0(2) . . . . ?
C3 N2 C37 C38 88.7(3) . . . . ?
C3 N2 C37 C42 -92.9(3) . . . . ?
C4 N1 C1 Cu1 1.4(3) . . . . ?
C4 N1 C1 N2 176.81(18) . . . . ?
C4 N1 C2 C3 -176.8(2) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C4 C5 C10 C11 -100.2(2) . . . . ?
C4 C5 C10 C17 131.5(2) . . . . ?
C4 C9 C24 C25 128.9(2) . . . . ?
C4 C9 C24 C31 -101.9(2) . . . . ?
C5 C4 C9 C8 -0.8(3) . . . . ?
C5 C4 C9 C24 179.97(19) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C5 C6 C7 C23 178.2(2) . . . . ?
C5 C10 C11 C12 -1.8(3) . . . . ?
C5 C10 C11 C16 175.9(2) . . . . ?
C5 C10 C17 C18 95.1(2) . . . . ?
C5 C10 C17 C22 -83.4(3) . . . . ?
C6 C5 C10 C11 78.8(3) . . . . ?
C6 C5 C10 C17 -49.5(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C4 0.9(3) . . . . ?
C7 C8 C9 C24 -179.90(19) . . . . ?
C8 C9 C24 C25 -50.3(3) . . . . ?
C8 C9 C24 C31 78.8(3) . . . . ?
C9 C4 C5 C6 0.0(3) . . . . ?
C9 C4 C5 C10 178.98(19) . . . . ?
C9 C24 C25 C26 -91.4(2) . . . . ?
C9 C24 C25 C30 88.9(3) . . . . ?
C9 C24 C31 C32 139.1(2) . . . . ?
C9 C24 C31 C36 -42.7(3) . . . . ?
C10 C5 C6 C7 -178.2(2) . . . . ?
C10 C11 C12 C13 177.4(2) . . . . ?
C10 C11 C16 C15 -177.8(2) . . . . ?
C10 C17 C18 C19 -178.4(2) . . . . ?
C10 C17 C22 C21 178.8(2) . . . . ?
C11 C10 C17 C18 -33.7(3) . . . . ?
C11 C10 C17 C22 147.9(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C16 C11 C12 C13 -0.3(4) . . . . ?
C17 C10 C11 C12 125.4(2) . . . . ?
C17 C10 C11 C16 -56.9(3) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C21 C22 C17 0.1(4) . . . . ?
C22 C17 C18 C19 0.1(3) . . . . ?
C23 C7 C8 C9 -179.0(2) . . . . ?
C24 C25 C26 C27 -179.2(2) . . . . ?
C24 C25 C30 C29 -179.7(2) . . . . ?
C24 C31 C32 C33 176.6(2) . . . . ?
C24 C31 C36 C35 -176.2(2) . . . . ?
C25 C24 C31 C32 -92.0(2) . . . . ?
C25 C24 C31 C36 86.2(3) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C25 C30 C29 0.6(4) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C28 C29 C30 C25 -1.3(4) . . . . ?
C30 C25 C26 C27 0.5(4) . . . . ?
C31 C24 C25 C26 139.0(2) . . . . ?
C31 C24 C25 C30 -40.7(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C31 C36 C35 2.0(3) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C34 C35 C36 C31 -1.0(4) . . . . ?
C36 C31 C32 C33 -1.7(4) . . . . ?
C37 N2 C1 Cu1 -6.3(3) . . . . ?
C37 N2 C1 N1 177.89(19) . . . . ?
C37 N2 C3 C2 -178.1(2) . . . . ?
C37 C38 C39 C40 -2.2(4) . . . . ?
C37 C38 C43 C44 141.6(2) . . . . ?
C37 C38 C43 C50 -90.1(3) . . . . ?
C37 C42 C57 C58 95.0(3) . . . . ?
C37 C42 C57 C64 -137.9(2) . . . . ?
C38 C37 C42 C41 -4.4(4) . . . . ?
C38 C37 C42 C57 174.5(2) . . . . ?
C38 C39 C40 C41 -2.7(5) . . . . ?
C38 C39 C40 C56 178.8(4) . . . . ?
C38 C43 C44 C45 -59.3(3) . . . . ?
C38 C43 C44 C49 121.3(2) . . . . ?
C38 C43 C50 C51 150.1(2) . . . . ?
C38 C43 C50 C55 -32.5(3) . . . . ?
C39 C38 C43 C44 -37.4(3) . . . . ?
C39 C38 C43 C50 90.9(3) . . . . ?
C39 C40 C41 C42 4.3(5) . . . . ?
C40 C41 C42 C37 -0.8(5) . . . . ?
C40 C41 C42 C57 -179.7(3) . . . . ?
C41 C42 C57 C58 -86.1(3) . . . . ?
C41 C42 C57 C64 40.9(3) . . . . ?
C42 C37 C38 C39 5.9(4) . . . . ?
C42 C37 C38 C43 -173.2(2) . . . . ?
C42 C57 C58 C59 18.6(3) . . . . ?
C42 C57 C58 C63 -165.0(2) . . . . ?
C42 C57 C64 C65 -114.3(3) . . . . ?
C42 C57 C64 C69 63.9(3) . . . . ?
C43 C38 C39 C40 176.9(3) . . . . ?
C43 C44 C45 C46 -179.8(3) . . . . ?
C43 C44 C49 C48 179.3(2) . . . . ?
C43 C50 C51 C52 177.5(2) . . . . ?
C43 C50 C55 C54 -177.3(3) . . . . ?
C44 C43 C50 C51 -83.0(3) . . . . ?
C44 C43 C50 C55 94.3(3) . . . . ?
C44 C45 C46 C47 0.3(5) . . . . ?
C45 C44 C49 C48 0.0(4) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C46 C47 C48 C49 -0.8(4) . . . . ?
C47 C48 C49 C44 0.6(4) . . . . ?
C49 C44 C45 C46 -0.4(4) . . . . ?
C50 C43 C44 C45 172.7(2) . . . . ?
C50 C43 C44 C49 -6.6(3) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
C51 C50 C55 C54 0.0(4) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C52 C53 C54 C55 -0.1(5) . . . . ?
C53 C54 C55 C50 0.0(5) . . . . ?
C55 C50 C51 C52 0.0(4) . . . . ?
C56 C40 C41 C42 -177.2(4) . . . . ?
C57 C58 C59 C60 175.6(2) . . . . ?
C57 C58 C63 C62 -175.9(2) . . . . ?
C57 C64 C65 C66 176.9(2) . . . . ?
C57 C64 C69 C68 -177.0(3) . . . . ?
C58 C57 C64 C65 13.5(3) . . . . ?
C58 C57 C64 C69 -168.4(2) . . . . ?
C58 C59 C60 C61 0.4(4) . . . . ?
C59 C58 C63 C62 0.7(4) . . . . ?
C59 C60 C61 C62 0.2(4) . . . . ?
C60 C61 C62 C63 -0.4(4) . . . . ?
C61 C62 C63 C58 -0.1(4) . . . . ?
C63 C58 C59 C60 -0.9(4) . . . . ?
C64 C57 C58 C59 -107.0(3) . . . . ?
C64 C57 C58 C63 69.5(3) . . . . ?
C64 C65 C66 C67 -0.2(4) . . . . ?
C65 C64 C69 C68 1.2(4) . . . . ?
C65 C66 C67 C68 1.9(5) . . . . ?
C66 C67 C68 C69 -1.9(5) . . . . ?
C67 C68 C69 C64 0.4(5) . . . . ?
C69 C64 C65 C66 -1.3(4) . . . . ?
C71 C72 C73 C74 -175.9(3) . . . . ?
C71 C72 C77 C76 176.3(3) . . . . ?
C72 C73 C74 C75 -0.6(5) . . . . ?
C73 C72 C77 C76 -3.3(4) . . . . ?
C73 C74 C75 C76 -3.0(4) . . . . ?
C73 C74 C75 C78 174.7(3) . . . . ?
C74 C75 C76 C77 3.3(4) . . . . ?
C74 C75 C78 F1 -64.5(4) . . . . ?
C74 C75 C78 F2 174.4(2) . . . . ?
C74 C75 C78 F3 52.9(4) . . . . ?
C75 C76 C77 C72 -0.1(5) . . . . ?
C76 C75 C78 F1 113.1(3) . . . . ?
C76 C75 C78 F2 -8.0(4) . . . . ?
C76 C75 C78 F3 -129.4(3) . . . . ?
C77 C72 C73 C74 3.7(4) . . . . ?
C78 C75 C76 C77 -174.3(3) . . . . ?

_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 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.843
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_27_01
_database_code_depnum_ccdc_archive 'CCDC 2111434'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H69 Cu N2'
_chemical_formula_sum            'C81 H69 Cu N2'
_chemical_formula_weight         1133.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.9882(3)
_cell_length_b                   11.02969(12)
_cell_length_c                   41.6797(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.8594(11)
_cell_angle_gamma                90
_cell_volume                     12258.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6430
_cell_measurement_theta_min      3.2850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 0 -8 0.0283
16 0 8 0.0283
-5 -4 22 0.0740
5 4 -22 0.0740
7 0 -26 0.0230
-7 0 26 0.0230

_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            61000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.936
_diffrn_reflns_theta_min         3.315
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    7.50    --  -41.68 -57.00 -30.00  101
  2  ω    -30.00  70.00   1.00    7.50    --   41.68 -57.00  90.00  100
  3  ω    103.00 178.00   1.00   20.00    --  106.01  77.00  60.00   75
  4  ω     33.00 132.00   1.00   20.00    --  106.01 -45.00 -30.00   99
  5  ω     97.00 178.00   1.00   20.00    --  106.01 125.00-120.00   81
  6  ω     23.00 107.00   1.00   20.00    --  106.01 -94.00 -30.00   84
  7  ω    103.00 178.00   1.00   20.00    --  106.01  77.00 -30.00   75
  8  ω     33.00 112.00   1.00   20.00    --  106.01-125.00  90.00   79
  9  ω    103.00 178.00   1.00   20.00    --  106.01  77.00 120.00   75
 10  ω   -115.00 -14.00   1.00    7.50    --  -41.68 -57.00  90.00  101
 11  ω   -115.00 -14.00   1.00    7.50    --  -41.68 -57.00-150.00  101
 12  ω     53.00 178.00   1.00   20.00    --  106.01  15.00 -60.00  125
 13  ω     53.00 178.00   1.00   20.00    --  106.01  15.00-180.00  125
 14  ω     23.00 107.00   1.00   20.00    --  106.01 -94.00-180.00   84
 15  ω     77.00 178.00   1.00   20.00    --  106.01  61.00  30.00  101
 16  ω   -115.00 -14.00   1.00    7.50    --  -41.68 -57.00  30.00  101
 17  ω   -107.00 -20.00   1.00    7.50    --  -41.68 153.00-138.00   87
 18  ω     77.00 114.00   1.00   20.00    --  106.01  61.00 -30.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10821
_reflns_number_total             12269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         12269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+15.1093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C73(H73), C74(H74), C76(H76), C77(H77)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56506(2) 0.81273(2) 0.36512(2) 0.02211(7) Uani 1 1 d . . . . .
N1 N 0.52123(5) 0.71641(11) 0.41940(3) 0.0162(2) Uani 1 1 d . . . . .
N2 N 0.52794(5) 0.57793(11) 0.38442(3) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.53601(6) 0.69811(13) 0.38999(4) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.50465(6) 0.60977(14) 0.43187(4) 0.0191(3) Uani 1 1 d . . . . .
H2 H 0.492813 0.600150 0.452033 0.023 Uiso 1 1 calc R U . . .
C3 C 0.50861(6) 0.52244(14) 0.40975(4) 0.0197(3) Uani 1 1 d . . . . .
H3 H 0.499909 0.439384 0.411204 0.024 Uiso 1 1 calc R U . . .
C4 C 0.52562(6) 0.83142(13) 0.43588(3) 0.0165(3) Uani 1 1 d . . . . .
C5 C 0.48802(6) 0.91797(13) 0.42809(4) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.49329(6) 1.02786(14) 0.44481(4) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.467733 1.087368 0.440234 0.024 Uiso 1 1 calc R U . . .
C7 C 0.53486(6) 1.05295(14) 0.46798(4) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.57234(6) 0.96500(14) 0.47446(4) 0.0192(3) Uani 1 1 d . . . . .
H8 H 0.601162 0.981905 0.489963 0.023 Uiso 1 1 calc R U . . .
C9 C 0.56850(6) 0.85329(14) 0.45876(4) 0.0174(3) Uani 1 1 d . . . . .
C10 C 0.44318(6) 0.89502(14) 0.40169(4) 0.0189(3) Uani 1 1 d . . . . .
H10 H 0.445444 0.808172 0.395184 0.023 Uiso 1 1 calc R U . . .
C11 C 0.44490(6) 0.97001(14) 0.37097(4) 0.0208(3) Uani 1 1 d . . . . .
C12 C 0.48594(7) 1.03931(16) 0.36608(4) 0.0274(4) Uani 1 1 d . . . . .
H12 H 0.513804 1.045894 0.382949 0.033 Uiso 1 1 calc R U . . .
C13 C 0.48691(8) 1.09961(18) 0.33670(5) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.515371 1.146475 0.333698 0.042 Uiso 1 1 calc R U . . .
C14 C 0.44678(8) 1.09124(18) 0.31215(4) 0.0350(4) Uani 1 1 d . . . . .
H14 H 0.447247 1.132964 0.292256 0.042 Uiso 1 1 calc R U . . .
C15 C 0.40570(8) 1.02177(18) 0.31653(4) 0.0348(4) Uani 1 1 d . . . . .
H15 H 0.377981 1.015437 0.299549 0.042 Uiso 1 1 calc R U . . .
C16 C 0.40479(7) 0.96119(16) 0.34566(4) 0.0273(4) Uani 1 1 d . . . . .
H16 H 0.376489 0.913195 0.348357 0.033 Uiso 1 1 calc R U . . .
C17 C 0.39437(6) 0.90725(15) 0.41543(4) 0.0218(3) Uani 1 1 d . . . . .
C18 C 0.36960(6) 1.01772(17) 0.41643(4) 0.0269(4) Uani 1 1 d . . . . .
H18 H 0.382341 1.087889 0.407301 0.032 Uiso 1 1 calc R U . . .
C19 C 0.32636(7) 1.0262(2) 0.43068(5) 0.0360(4) Uani 1 1 d . . . . .
H19 H 0.309814 1.101987 0.431290 0.043 Uiso 1 1 calc R U . . .
C20 C 0.30745(7) 0.9245(2) 0.44396(5) 0.0429(5) Uani 1 1 d . . . . .
H20 H 0.278297 0.930733 0.454049 0.052 Uiso 1 1 calc R U . . .
C21 C 0.33091(8) 0.8144(2) 0.44253(5) 0.0435(5) Uani 1 1 d . . . . .
H21 H 0.317561 0.744196 0.451273 0.052 Uiso 1 1 calc R U . . .
C22 C 0.37413(7) 0.80557(18) 0.42830(5) 0.0329(4) Uani 1 1 d . . . . .
H22 H 0.390027 0.729086 0.427364 0.039 Uiso 1 1 calc R U . . .
C23 C 0.54028(7) 1.17336(15) 0.48517(4) 0.0257(3) Uani 1 1 d . . . . .
H23A H 0.561174 1.227247 0.474187 0.039 Uiso 1 1 calc R U . . .
H23B H 0.556102 1.161341 0.507734 0.039 Uiso 1 1 calc R U . . .
H23C H 0.507091 1.209880 0.484790 0.039 Uiso 1 1 calc R U . . .
C24 C 0.60979(6) 0.75783(14) 0.46537(4) 0.0193(3) Uani 1 1 d . . . . .
H24 H 0.603234 0.698897 0.446969 0.023 Uiso 1 1 calc R U . . .
C25 C 0.60651(6) 0.68456(14) 0.49605(4) 0.0197(3) Uani 1 1 d . . . . .
C26 C 0.60184(6) 0.73810(15) 0.52561(4) 0.0240(3) Uani 1 1 d . . . . .
H26 H 0.599668 0.823839 0.527062 0.029 Uiso 1 1 calc R U . . .
C27 C 0.60029(7) 0.66763(16) 0.55310(4) 0.0273(4) Uani 1 1 d . . . . .
H27 H 0.597439 0.705673 0.573183 0.033 Uiso 1 1 calc R U . . .
C28 C 0.60289(6) 0.54231(16) 0.55145(4) 0.0278(4) Uani 1 1 d . . . . .
H28 H 0.602321 0.494461 0.570340 0.033 Uiso 1 1 calc R U . . .
C29 C 0.60630(7) 0.48767(15) 0.52199(5) 0.0296(4) Uani 1 1 d . . . . .
H29 H 0.607433 0.401792 0.520499 0.036 Uiso 1 1 calc R U . . .
C30 C 0.60808(6) 0.55858(15) 0.49449(4) 0.0253(3) Uani 1 1 d . . . . .
H30 H 0.610409 0.520277 0.474360 0.030 Uiso 1 1 calc R U . . .
C31 C 0.66138(6) 0.81245(14) 0.46351(4) 0.0219(3) Uani 1 1 d . . . . .
C32 C 0.69483(6) 0.84992(15) 0.49032(4) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.686114 0.841771 0.511448 0.031 Uiso 1 1 calc R U . . .
C33 C 0.74100(7) 0.89928(17) 0.48658(5) 0.0317(4) Uani 1 1 d . . . . .
H33 H 0.763459 0.924758 0.505179 0.038 Uiso 1 1 calc R U . . .
C34 C 0.75455(7) 0.91168(19) 0.45618(5) 0.0395(5) Uani 1 1 d . . . . .
H34 H 0.786202 0.945102 0.453745 0.047 Uiso 1 1 calc R U . . .
C35 C 0.72153(8) 0.8749(2) 0.42934(5) 0.0477(5) Uani 1 1 d . . . . .
H35 H 0.730483 0.883081 0.408282 0.057 Uiso 1 1 calc R U . . .
C36 C 0.67535(7) 0.8260(2) 0.43292(5) 0.0376(4) Uani 1 1 d . . . . .
H36 H 0.652922 0.801379 0.414213 0.045 Uiso 1 1 calc R U . . .
C37 C 0.53914(6) 0.51500(13) 0.35605(4) 0.0176(3) Uani 1 1 d . . . . .
C38 C 0.58559(6) 0.45732(14) 0.35753(4) 0.0193(3) Uani 1 1 d . . . . .
C39 C 0.59381(6) 0.38883(14) 0.33079(4) 0.0216(3) Uani 1 1 d . . . . .
H39 H 0.624963 0.348185 0.331348 0.026 Uiso 1 1 calc R U . . .
C40 C 0.55776(6) 0.37827(14) 0.30336(4) 0.0217(3) Uani 1 1 d . . . . .
C41 C 0.51352(6) 0.44491(14) 0.30196(4) 0.0218(3) Uani 1 1 d . . . . .
H41 H 0.489812 0.443194 0.282594 0.026 Uiso 1 1 calc R U . . .
C42 C 0.50310(6) 0.51377(13) 0.32808(4) 0.0189(3) Uani 1 1 d . . . . .
C43 C 0.62747(6) 0.47261(15) 0.38609(4) 0.0208(3) Uani 1 1 d . . . . .
H43 H 0.617332 0.540723 0.399522 0.025 Uiso 1 1 calc R U . . .
C44 C 0.67521(6) 0.51395(16) 0.37331(4) 0.0236(3) Uani 1 1 d . . . . .
C45 C 0.67597(7) 0.62948(17) 0.35984(4) 0.0309(4) Uani 1 1 d . . . . .
H45 H 0.647538 0.680723 0.359181 0.037 Uiso 1 1 calc R U . . .
C46 C 0.71768(8) 0.6706(2) 0.34739(5) 0.0389(5) Uani 1 1 d . . . . .
H46 H 0.717842 0.749852 0.338493 0.047 Uiso 1 1 calc R U . . .
C47 C 0.75897(8) 0.5963(2) 0.34793(5) 0.0404(5) Uani 1 1 d . . . . .
H47 H 0.787496 0.623917 0.339233 0.048 Uiso 1 1 calc R U . . .
C48 C 0.75852(7) 0.4825(2) 0.36111(5) 0.0372(4) Uani 1 1 d . . . . .
H48 H 0.787003 0.431512 0.361599 0.045 Uiso 1 1 calc R U . . .
C49 C 0.71674(7) 0.44054(18) 0.37381(4) 0.0297(4) Uani 1 1 d . . . . .
H49 H 0.716898 0.361376 0.382800 0.036 Uiso 1 1 calc R U . . .
C50 C 0.63662(6) 0.36286(15) 0.40841(4) 0.0229(3) Uani 1 1 d . . . . .
C51 C 0.66605(6) 0.37943(18) 0.43866(4) 0.0286(4) Uani 1 1 d . . . . .
H51 H 0.677957 0.458223 0.445020 0.034 Uiso 1 1 calc R U . . .
C52 C 0.67820(7) 0.2822(2) 0.45962(5) 0.0366(4) Uani 1 1 d . . . . .
H52 H 0.697960 0.295058 0.480245 0.044 Uiso 1 1 calc R U . . .
C53 C 0.66161(8) 0.1670(2) 0.45051(5) 0.0407(5) Uani 1 1 d . . . . .
H53 H 0.670319 0.100360 0.464710 0.049 Uiso 1 1 calc R U . . .
C54 C 0.63226(8) 0.14893(19) 0.42062(5) 0.0385(4) Uani 1 1 d . . . . .
H54 H 0.620719 0.069821 0.414300 0.046 Uiso 1 1 calc R U . . .
C55 C 0.61962(7) 0.24678(17) 0.39978(4) 0.0301(4) Uani 1 1 d . . . . .
H55 H 0.599107 0.233865 0.379414 0.036 Uiso 1 1 calc R U . . .
C56 C 0.56732(7) 0.29710(16) 0.27587(4) 0.0287(4) Uani 1 1 d . . . . .
H56A H 0.555025 0.215270 0.279339 0.043 Uiso 1 1 calc R U . . .
H56B H 0.603404 0.293977 0.275087 0.043 Uiso 1 1 calc R U . . .
H56C H 0.549742 0.329273 0.255303 0.043 Uiso 1 1 calc R U . . .
C57 C 0.45443(6) 0.58562(14) 0.32663(4) 0.0200(3) Uani 1 1 d . . . . .
H57 H 0.462535 0.658059 0.340900 0.024 Uiso 1 1 calc R U . . .
C58 C 0.41372(6) 0.51538(15) 0.34054(4) 0.0223(3) Uani 1 1 d . . . . .
C59 C 0.37414(7) 0.58006(18) 0.35025(5) 0.0330(4) Uani 1 1 d . . . . .
H59 H 0.373911 0.666077 0.349036 0.040 Uiso 1 1 calc R U . . .
C60 C 0.33511(8) 0.5202(2) 0.36165(5) 0.0430(5) Uani 1 1 d . . . . .
H60 H 0.308417 0.565284 0.368218 0.052 Uiso 1 1 calc R U . . .
C61 C 0.33498(8) 0.3948(2) 0.36346(5) 0.0410(5) Uani 1 1 d . . . . .
H61 H 0.308115 0.353774 0.371073 0.049 Uiso 1 1 calc R U . . .
C62 C 0.37413(8) 0.32990(18) 0.35415(5) 0.0358(4) Uani 1 1 d . . . . .
H62 H 0.374310 0.243916 0.355496 0.043 Uiso 1 1 calc R U . . .
C63 C 0.41335(7) 0.39000(16) 0.34278(4) 0.0280(4) Uani 1 1 d . . . . .
H63 H 0.440172 0.344552 0.336494 0.034 Uiso 1 1 calc R U . . .
C64 C 0.43597(6) 0.63404(15) 0.29264(4) 0.0227(3) Uani 1 1 d . . . . .
C65 C 0.40362(7) 0.56797(17) 0.26997(4) 0.0285(4) Uani 1 1 d . . . . .
H65 H 0.391281 0.491666 0.275771 0.034 Uiso 1 1 calc R U . . .
C66 C 0.38924(7) 0.6137(2) 0.23864(5) 0.0361(4) Uani 1 1 d . . . . .
H66 H 0.367681 0.567617 0.223056 0.043 Uiso 1 1 calc R U . . .
C67 C 0.40626(8) 0.7256(2) 0.23027(5) 0.0397(5) Uani 1 1 d . . . . .
H67 H 0.396231 0.756630 0.209003 0.048 Uiso 1 1 calc R U . . .
C68 C 0.43776(7) 0.79204(19) 0.25274(5) 0.0393(5) Uani 1 1 d . . . . .
H68 H 0.449295 0.869219 0.246974 0.047 Uiso 1 1 calc R U . . .
C69 C 0.45280(7) 0.74678(17) 0.28388(5) 0.0324(4) Uani 1 1 d . . . . .
H69 H 0.474671 0.793071 0.299238 0.039 Uiso 1 1 calc R U . . .
C70 C 0.60201(7) 0.91951(17) 0.34315(4) 0.0295(4) Uani 1 1 d . . . . .
C71 C 0.62825(7) 0.97978(16) 0.32927(5) 0.0309(4) Uani 1 1 d . . . . .
C72 C 0.65920(7) 1.05517(15) 0.31243(4) 0.0284(4) Uani 1 1 d . . . . .
C73 C 0.69424(8) 1.1339(2) 0.32941(5) 0.0412(5) Uani 1 1 d . . . . .
H73 H 0.698491 1.135693 0.352456 0.049 Uiso 1 1 calc R U . . .
C74 C 0.72285(8) 1.2094(2) 0.31322(5) 0.0414(5) Uani 1 1 d . . . . .
H74 H 0.746409 1.261988 0.325521 0.050 Uiso 1 1 calc R U . . .
C75 C 0.71837(7) 1.21128(15) 0.27940(4) 0.0269(4) Uani 1 1 d . . . . .
C76 C 0.68326(7) 1.13331(16) 0.26267(4) 0.0292(4) Uani 1 1 d . . . . .
H76 H 0.678810 1.132493 0.239614 0.035 Uiso 1 1 calc R U . . .
C77 C 0.65434(7) 1.05621(16) 0.27862(5) 0.0306(4) Uani 1 1 d . . . . .
H77 H 0.630909 1.003433 0.266293 0.037 Uiso 1 1 calc R U . . .
C78 C 0.74826(7) 1.30261(16) 0.26247(4) 0.0296(4) Uani 1 1 d . . . . .
C79 C 0.74946(10) 1.2717(2) 0.22712(5) 0.0451(5) Uani 1 1 d . . . . .
H79A H 0.764289 1.191160 0.225673 0.068 Uiso 1 1 calc R U . . .
H79B H 0.769639 1.332039 0.217682 0.068 Uiso 1 1 calc R U . . .
H79C H 0.715209 1.271927 0.215172 0.068 Uiso 1 1 calc R U . . .
C80 C 0.72267(9) 1.42609(18) 0.26396(6) 0.0449(5) Uani 1 1 d . . . . .
H80A H 0.687995 1.421006 0.252834 0.067 Uiso 1 1 calc R U . . .
H80B H 0.740854 1.487275 0.253310 0.067 Uiso 1 1 calc R U . . .
H80C H 0.722803 1.448959 0.286696 0.067 Uiso 1 1 calc R U . . .
C81 C 0.80213(8) 1.3104(2) 0.27972(5) 0.0443(5) Uani 1 1 d . . . . .
H81A H 0.802498 1.342001 0.301728 0.066 Uiso 1 1 calc R U . . .
H81B H 0.821307 1.364692 0.267640 0.066 Uiso 1 1 calc R U . . .
H81C H 0.817286 1.229440 0.280899 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.8809(15) . ?
Cu1 C70 1.8711(18) . ?
N1 C1 1.3613(19) . ?
N1 C2 1.3876(19) . ?
N1 C4 1.4387(18) . ?
N2 C1 1.3575(19) . ?
N2 C3 1.3896(19) . ?
N2 C37 1.4424(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 C9 1.403(2) . ?
C5 C6 1.394(2) . ?
C5 C10 1.526(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(2) . ?
C7 C8 1.397(2) . ?
C7 C23 1.505(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C9 C24 1.527(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.531(2) . ?
C10 C17 1.521(2) . ?
C11 C12 1.386(2) . ?
C11 C16 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(2) . ?
C17 C22 1.391(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.527(2) . ?
C24 C31 1.530(2) . ?
C25 C26 1.389(2) . ?
C25 C30 1.392(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(2) . ?
C31 C36 1.392(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(2) . ?
C37 C42 1.399(2) . ?
C38 C39 1.392(2) . ?
C38 C43 1.519(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(2) . ?
C40 C41 1.396(2) . ?
C40 C56 1.507(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(2) . ?
C42 C57 1.527(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.537(2) . ?
C43 C50 1.524(2) . ?
C44 C45 1.394(3) . ?
C44 C49 1.380(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(2) . ?
C50 C55 1.389(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(3) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.530(2) . ?
C57 C64 1.524(2) . ?
C58 C59 1.395(2) . ?
C58 C63 1.386(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(2) . ?
C64 C69 1.392(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.380(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.376(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.185(3) . ?
C71 C72 1.436(2) . ?
C72 C73 1.394(3) . ?
C72 C77 1.395(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.380(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.397(3) . ?
C75 C76 1.386(3) . ?
C75 C78 1.529(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.391(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.518(3) . ?
C78 C80 1.533(3) . ?
C78 C81 1.522(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C70 Cu1 C1 172.54(8) . . ?
C1 N1 C2 111.57(12) . . ?
C1 N1 C4 123.14(12) . . ?
C2 N1 C4 125.18(12) . . ?
C1 N2 C3 111.67(12) . . ?
C1 N2 C37 124.17(13) . . ?
C3 N2 C37 124.15(12) . . ?
N1 C1 Cu1 126.97(11) . . ?
N2 C1 Cu1 129.17(11) . . ?
N2 C1 N1 103.72(13) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.58(13) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.46(13) . . ?
C2 C3 H3 126.8 . . ?
C5 C4 N1 119.27(13) . . ?
C5 C4 C9 122.36(14) . . ?
C9 C4 N1 118.36(13) . . ?
C4 C5 C10 121.48(13) . . ?
C6 C5 C4 117.64(14) . . ?
C6 C5 C10 120.87(14) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.96(14) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 118.59(14) . . ?
C6 C7 C23 120.99(14) . . ?
C8 C7 C23 120.41(14) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.64(14) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C24 120.45(13) . . ?
C8 C9 C4 117.77(14) . . ?
C8 C9 C24 121.77(14) . . ?
C5 C10 H10 106.2 . . ?
C5 C10 C11 112.99(13) . . ?
C11 C10 H10 106.2 . . ?
C17 C10 C5 110.51(12) . . ?
C17 C10 H10 106.2 . . ?
C17 C10 C11 113.99(13) . . ?
C12 C11 C10 123.27(14) . . ?
C12 C11 C16 118.18(15) . . ?
C16 C11 C10 118.38(15) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.97(17) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.11(18) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.66(17) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.30(18) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.76(17) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C10 122.41(15) . . ?
C22 C17 C10 119.22(15) . . ?
C22 C17 C18 118.35(16) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.61(18) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.13(19) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.89(18) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.14(19) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.86(19) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 105.8 . . ?
C9 C24 C25 112.41(12) . . ?
C9 C24 C31 111.34(13) . . ?
C25 C24 H24 105.8 . . ?
C25 C24 C31 114.92(13) . . ?
C31 C24 H24 105.8 . . ?
C26 C25 C24 122.87(14) . . ?
C26 C25 C30 118.25(15) . . ?
C30 C25 C24 118.88(14) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.76(15) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.55(16) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.29(16) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.04(16) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.07(16) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C24 124.12(15) . . ?
C32 C31 C36 118.13(16) . . ?
C36 C31 C24 117.75(15) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.64(17) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.74(18) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.10(18) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.42(19) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 120.98(19) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 N2 118.83(13) . . ?
C38 C37 C42 122.39(14) . . ?
C42 C37 N2 118.78(13) . . ?
C37 C38 C43 122.52(14) . . ?
C39 C38 C37 117.63(14) . . ?
C39 C38 C43 119.76(14) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.84(15) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 118.48(14) . . ?
C39 C40 C56 119.74(14) . . ?
C41 C40 C56 121.77(15) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 121.99(15) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C57 120.75(13) . . ?
C41 C42 C37 117.33(14) . . ?
C41 C42 C57 121.92(14) . . ?
C38 C43 H43 106.7 . . ?
C38 C43 C44 108.88(12) . . ?
C38 C43 C50 114.92(13) . . ?
C44 C43 H43 106.7 . . ?
C50 C43 H43 106.7 . . ?
C50 C43 C44 112.44(13) . . ?
C45 C44 C43 118.42(15) . . ?
C49 C44 C43 122.87(16) . . ?
C49 C44 C45 118.69(16) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.86(19) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.00(19) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.53(18) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.84(19) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C48 120.08(18) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C43 117.65(15) . . ?
C55 C50 C43 123.93(15) . . ?
C55 C50 C51 118.33(16) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.88(18) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.14(18) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.74(18) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 120.85(18) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 H57 106.4 . . ?
C42 C57 C58 112.69(13) . . ?
C58 C57 H57 106.4 . . ?
C64 C57 C42 112.01(13) . . ?
C64 C57 H57 106.4 . . ?
C64 C57 C58 112.25(13) . . ?
C59 C58 C57 118.53(15) . . ?
C63 C58 C57 122.95(15) . . ?
C63 C58 C59 118.47(16) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.74(19) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.16(19) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.61(18) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.22(19) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 120.78(17) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C57 121.96(15) . . ?
C65 C64 C69 119.10(16) . . ?
C69 C64 C57 118.93(16) . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.05(18) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.23(19) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 119.95(18) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.32(18) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 H69 119.8 . . ?
C68 C69 C64 120.34(19) . . ?
C68 C69 H69 119.8 . . ?
C71 C70 Cu1 174.61(17) . . ?
C70 C71 C72 178.6(2) . . ?
C73 C72 C71 120.87(17) . . ?
C73 C72 C77 117.28(16) . . ?
C77 C72 C71 121.81(17) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.98(18) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 118.9 . . ?
C73 C74 C75 122.29(19) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 C78 120.37(16) . . ?
C76 C75 C74 116.42(16) . . ?
C76 C75 C78 123.04(16) . . ?
C75 C76 H76 119.0 . . ?
C75 C76 C77 122.00(17) . . ?
C77 C76 H76 119.0 . . ?
C72 C77 H77 119.5 . . ?
C76 C77 C72 121.02(17) . . ?
C76 C77 H77 119.5 . . ?
C75 C78 C80 107.08(15) . . ?
C79 C78 C75 113.05(15) . . ?
C79 C78 C80 108.43(17) . . ?
C79 C78 C81 108.04(17) . . ?
C81 C78 C75 110.65(16) . . ?
C81 C78 C80 109.54(17) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.48(17) . . . . ?
N1 C4 C5 C6 179.32(13) . . . . ?
N1 C4 C5 C10 -2.0(2) . . . . ?
N1 C4 C9 C8 179.83(13) . . . . ?
N1 C4 C9 C24 1.2(2) . . . . ?
N2 C37 C38 C39 174.75(13) . . . . ?
N2 C37 C38 C43 -8.6(2) . . . . ?
N2 C37 C42 C41 -175.37(13) . . . . ?
N2 C37 C42 C57 4.6(2) . . . . ?
C1 N1 C2 C3 -0.53(18) . . . . ?
C1 N1 C4 C5 84.36(18) . . . . ?
C1 N1 C4 C9 -94.10(17) . . . . ?
C1 N2 C3 C2 -0.28(18) . . . . ?
C1 N2 C37 C38 93.69(18) . . . . ?
C1 N2 C37 C42 -86.39(19) . . . . ?
C2 N1 C1 Cu1 -175.69(11) . . . . ?
C2 N1 C1 N2 0.35(17) . . . . ?
C2 N1 C4 C5 -99.74(18) . . . . ?
C2 N1 C4 C9 81.80(19) . . . . ?
C3 N2 C1 Cu1 175.88(12) . . . . ?
C3 N2 C1 N1 -0.04(17) . . . . ?
C3 N2 C37 C38 -84.81(19) . . . . ?
C3 N2 C37 C42 95.12(18) . . . . ?
C4 N1 C1 Cu1 0.7(2) . . . . ?
C4 N1 C1 N2 176.75(13) . . . . ?
C4 N1 C2 C3 -176.85(14) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
C4 C5 C10 C11 -108.25(16) . . . . ?
C4 C5 C10 C17 122.68(15) . . . . ?
C4 C9 C24 C25 -99.92(16) . . . . ?
C4 C9 C24 C31 129.51(15) . . . . ?
C5 C4 C9 C8 1.4(2) . . . . ?
C5 C4 C9 C24 -177.22(14) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C5 C6 C7 C23 178.60(15) . . . . ?
C5 C10 C11 C12 7.9(2) . . . . ?
C5 C10 C11 C16 -177.06(14) . . . . ?
C5 C10 C17 C18 88.29(18) . . . . ?
C5 C10 C17 C22 -89.98(18) . . . . ?
C6 C5 C10 C11 70.34(18) . . . . ?
C6 C5 C10 C17 -58.72(18) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C4 0.3(2) . . . . ?
C7 C8 C9 C24 178.96(14) . . . . ?
C8 C9 C24 C25 81.50(18) . . . . ?
C8 C9 C24 C31 -49.06(19) . . . . ?
C9 C4 C5 C6 -2.3(2) . . . . ?
C9 C4 C5 C10 176.36(13) . . . . ?
C9 C24 C25 C26 -49.6(2) . . . . ?
C9 C24 C25 C30 130.19(15) . . . . ?
C9 C24 C31 C32 97.60(18) . . . . ?
C9 C24 C31 C36 -81.95(19) . . . . ?
C10 C5 C6 C7 -177.21(14) . . . . ?
C10 C11 C12 C13 175.67(16) . . . . ?
C10 C11 C16 C15 -176.28(16) . . . . ?
C10 C17 C18 C19 -176.76(15) . . . . ?
C10 C17 C22 C21 176.81(17) . . . . ?
C11 C10 C17 C18 -40.2(2) . . . . ?
C11 C10 C17 C22 141.49(16) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
C17 C10 C11 C12 135.11(16) . . . . ?
C17 C10 C11 C16 -49.81(19) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C17 C22 C21 -1.5(3) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C22 C17 C18 C19 1.5(2) . . . . ?
C23 C7 C8 C9 -179.52(14) . . . . ?
C24 C25 C26 C27 -178.33(15) . . . . ?
C24 C25 C30 C29 178.62(15) . . . . ?
C24 C31 C32 C33 -179.69(15) . . . . ?
C24 C31 C36 C35 179.96(19) . . . . ?
C25 C24 C31 C32 -31.6(2) . . . . ?
C25 C24 C31 C36 148.80(16) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C25 C30 C29 -1.6(3) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 C25 0.0(3) . . . . ?
C30 C25 C26 C27 1.9(2) . . . . ?
C31 C24 C25 C26 79.15(19) . . . . ?
C31 C24 C25 C30 -101.09(17) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C31 C36 C35 0.4(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C36 C31 C32 C33 -0.1(3) . . . . ?
C37 N2 C1 Cu1 -2.8(2) . . . . ?
C37 N2 C1 N1 -178.70(13) . . . . ?
C37 N2 C3 C2 178.38(14) . . . . ?
C37 C38 C39 C40 0.6(2) . . . . ?
C37 C38 C43 C44 -126.03(16) . . . . ?
C37 C38 C43 C50 106.84(17) . . . . ?
C37 C42 C57 C58 -85.62(17) . . . . ?
C37 C42 C57 C64 146.66(15) . . . . ?
C38 C37 C42 C41 4.6(2) . . . . ?
C38 C37 C42 C57 -175.45(14) . . . . ?
C38 C39 C40 C41 4.2(2) . . . . ?
C38 C39 C40 C56 -176.40(15) . . . . ?
C38 C43 C44 C45 67.93(19) . . . . ?
C38 C43 C44 C49 -110.28(17) . . . . ?
C38 C43 C50 C51 -165.74(14) . . . . ?
C38 C43 C50 C55 17.7(2) . . . . ?
C39 C38 C43 C44 50.51(19) . . . . ?
C39 C38 C43 C50 -76.62(18) . . . . ?
C39 C40 C41 C42 -4.9(2) . . . . ?
C40 C41 C42 C37 0.6(2) . . . . ?
C40 C41 C42 C57 -179.37(15) . . . . ?
C41 C42 C57 C58 94.38(18) . . . . ?
C41 C42 C57 C64 -33.3(2) . . . . ?
C42 C37 C38 C39 -5.2(2) . . . . ?
C42 C37 C38 C43 171.43(14) . . . . ?
C42 C57 C58 C59 160.02(15) . . . . ?
C42 C57 C58 C63 -22.5(2) . . . . ?
C42 C57 C64 C65 90.20(18) . . . . ?
C42 C57 C64 C69 -88.53(18) . . . . ?
C43 C38 C39 C40 -176.08(15) . . . . ?
C43 C44 C45 C46 -178.79(16) . . . . ?
C43 C44 C49 C48 178.46(16) . . . . ?
C43 C50 C51 C52 -176.58(15) . . . . ?
C43 C50 C55 C54 175.60(17) . . . . ?
C44 C43 C50 C51 68.96(19) . . . . ?
C44 C43 C50 C55 -107.59(18) . . . . ?
C44 C45 C46 C47 0.7(3) . . . . ?
C45 C44 C49 C48 0.3(3) . . . . ?
C45 C46 C47 C48 -0.6(3) . . . . ?
C46 C47 C48 C49 0.4(3) . . . . ?
C47 C48 C49 C44 -0.2(3) . . . . ?
C49 C44 C45 C46 -0.5(3) . . . . ?
C50 C43 C44 C45 -163.54(15) . . . . ?
C50 C43 C44 C49 18.2(2) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
C51 C50 C55 C54 -0.9(3) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C52 C53 C54 C55 0.1(3) . . . . ?
C53 C54 C55 C50 0.8(3) . . . . ?
C55 C50 C51 C52 0.2(3) . . . . ?
C56 C40 C41 C42 175.75(16) . . . . ?
C57 C58 C59 C60 177.06(17) . . . . ?
C57 C58 C63 C62 -176.79(16) . . . . ?
C57 C64 C65 C66 -177.39(16) . . . . ?
C57 C64 C69 C68 178.19(16) . . . . ?
C58 C57 C64 C65 -37.8(2) . . . . ?
C58 C57 C64 C69 143.52(15) . . . . ?
C58 C59 C60 C61 -0.1(3) . . . . ?
C59 C58 C63 C62 0.6(3) . . . . ?
C59 C60 C61 C62 0.6(3) . . . . ?
C60 C61 C62 C63 -0.4(3) . . . . ?
C61 C62 C63 C58 -0.2(3) . . . . ?
C63 C58 C59 C60 -0.5(3) . . . . ?
C64 C57 C58 C59 -72.39(19) . . . . ?
C64 C57 C58 C63 105.04(18) . . . . ?
C64 C65 C66 C67 -1.3(3) . . . . ?
C65 C64 C69 C68 -0.6(3) . . . . ?
C65 C66 C67 C68 0.4(3) . . . . ?
C66 C67 C68 C69 0.3(3) . . . . ?
C67 C68 C69 C64 -0.3(3) . . . . ?
C69 C64 C65 C66 1.3(3) . . . . ?
C71 C72 C73 C74 -177.8(2) . . . . ?
C71 C72 C77 C76 177.43(17) . . . . ?
C72 C73 C74 C75 0.0(4) . . . . ?
C73 C72 C77 C76 -0.3(3) . . . . ?
C73 C74 C75 C76 0.3(3) . . . . ?
C73 C74 C75 C78 175.8(2) . . . . ?
C74 C75 C76 C77 -0.7(3) . . . . ?
C74 C75 C78 C79 165.2(2) . . . . ?
C74 C75 C78 C80 -75.5(2) . . . . ?
C74 C75 C78 C81 43.9(2) . . . . ?
C75 C76 C77 C72 0.7(3) . . . . ?
C76 C75 C78 C79 -19.7(3) . . . . ?
C76 C75 C78 C80 99.6(2) . . . . ?
C76 C75 C78 C81 -141.03(19) . . . . ?
C77 C72 C73 C74 -0.1(3) . . . . ?
C78 C75 C76 C77 -175.99(17) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_53_01
_database_code_depnum_ccdc_archive 'CCDC 2111439'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H56 Cu F5 N2 O2, 2(C H2 Cl2), C6 H14'
_chemical_formula_sum            'C84 H74 Cl4 Cu F5 N2 O2'
_chemical_formula_weight         1443.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         CCuHNFO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1936(2)
_cell_length_b                   24.2823(2)
_cell_length_c                   18.3609(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.9180(10)
_cell_angle_gamma                90
_cell_volume                     7210.47(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15176
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6530
_cell_measurement_theta_min      3.2600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -10 -2 0.0561
0 -7 11 0.0346
5 11 -7 0.0411
1 13 7 0.0209
-8 10 -3 0.0551
3 -14 -4 0.0539

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.095
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.9795 -9.8668 -1.6800 0.1440 0.6042 0.7837
-0.1152 -6.7154 10.7718 0.1980 0.8251 -0.5292
4.8060 10.8236 -7.0051 -0.2322 -0.9701 -0.0707
1.0603 12.7072 6.8763 -0.7113 -0.0571 -0.7005
-7.8669 9.5250 -2.8009 -0.8553 -0.0673 0.5137
2.6571 -14.2798 -4.1926 0.9425 0.0750 0.3257

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.881
_diffrn_reflns_theta_min         3.020
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    2.00    --  -41.68 -38.00  90.00   99
  2  ω      6.00  83.00   1.00    2.00    --   41.68 -99.00   0.00   77
  3  ω    -30.00  70.00   1.00    2.00    --   41.68 -57.00-180.00  100
  4  ω    103.00 178.00   1.00    5.00    --  106.01  77.00  60.00   75
  5  ω     30.00 139.00   1.00    5.00    --  106.01 -77.00 150.00  109
  6  ω    103.00 178.00   1.00    5.00    --  106.01  77.00 150.00   75
  7  ω     30.00 134.00   1.00    5.00    --  106.01 -30.00-180.00  104
  8  ω     97.00 178.00   1.00    5.00    --  106.01 125.00 -30.00   81
  9  ω     30.00 134.00   1.00    5.00    --  106.01 -30.00  60.00  104
 10  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00 -90.00  101
 11  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00   0.00  101
 12  ω    103.00 178.00   1.00    5.00    --  106.01  77.00-150.00   75
 13  ω     53.00 178.00   1.00    5.00    --  106.01  15.00   0.00  125
 14  ω     78.00 178.00   1.00    5.00    --  106.01  30.00-180.00  100
 15  ω     23.00 107.00   1.00    5.00    --  106.01 -94.00   0.00   84
 16  ω    -87.00 -30.00   1.00    2.00    --  -41.68 125.00  60.00   57
 17  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00-180.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0499531000
_diffrn_orient_matrix_UB_12      -0.0526281000
_diffrn_orient_matrix_UB_13      -0.0138923000
_diffrn_orient_matrix_UB_21      -0.0492423000
_diffrn_orient_matrix_UB_22      -0.0310653000
_diffrn_orient_matrix_UB_23      0.0567009000
_diffrn_orient_matrix_UB_31      -0.0644127000
_diffrn_orient_matrix_UB_32      -0.0170467000
_diffrn_orient_matrix_UB_33      -0.0604452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10291
_reflns_number_total             14396
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.440
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         14396
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1130P)²+12.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79-C80 = C80-C81 = C81-C82 = C82-C83 = C83-C84
 1.52 with sigma of 0.005
 C79-C81 = C80-C82 = C81-C83 = C82-C84
 2.5 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C79, C80, C81, C82, C83, C84
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
4.b Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C78(H78A,H78B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,
 H82B), C83(H83A,H83B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C79(H79A,H79B,H79C), C84(H84A,H84B,
 H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29214(3) 0.64474(2) 0.50716(3) 0.02684(15) Uani 1 1 d . . . . .
F1 F 0.34542(16) 0.47831(10) 0.41942(14) 0.0425(6) Uani 1 1 d . . . . .
F2 F 0.30329(17) 0.37587(11) 0.37927(15) 0.0469(6) Uani 1 1 d . . . . .
F3 F 0.18586(18) 0.32019(10) 0.45088(19) 0.0545(8) Uani 1 1 d . . . . .
F4 F 0.11128(17) 0.36889(11) 0.56320(18) 0.0536(7) Uani 1 1 d . . . . .
F5 F 0.15224(17) 0.47156(10) 0.60369(15) 0.0455(6) Uani 1 1 d . . . . .
O1 O 0.27719(19) 0.57098(11) 0.48550(17) 0.0372(7) Uani 1 1 d . . . . .
O2 O 0.2879(2) 0.54567(13) 0.60256(17) 0.0492(8) Uani 1 1 d . . . . .
N1 N 0.26079(17) 0.75657(11) 0.46753(14) 0.0177(5) Uani 1 1 d . . . . .
N2 N 0.33911(16) 0.75325(11) 0.56464(14) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.29900(19) 0.72088(13) 0.51493(17) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.2776(2) 0.81094(14) 0.48733(18) 0.0198(7) Uani 1 1 d . . . . .
H2 H 0.258565 0.843136 0.462309 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3261(2) 0.80876(13) 0.54909(18) 0.0196(7) Uani 1 1 d . . . . .
H3 H 0.347341 0.839192 0.576647 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2078(2) 0.73742(13) 0.40802(17) 0.0191(6) Uani 1 1 d . . . . .
C5 C 0.1244(2) 0.72830(14) 0.42015(18) 0.0198(7) Uani 1 1 d . . . . .
C6 C 0.0749(2) 0.70628(14) 0.36314(18) 0.0207(7) Uani 1 1 d . . . . .
H6 H 0.017869 0.700272 0.369960 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1068(2) 0.69280(14) 0.29629(18) 0.0209(7) Uani 1 1 d . . . . .
C8 C 0.1907(2) 0.70269(14) 0.28621(18) 0.0218(7) Uani 1 1 d . . . . .
H8 H 0.212664 0.694103 0.240589 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2429(2) 0.72498(14) 0.34186(18) 0.0200(7) Uani 1 1 d . . . . .
C10 C 0.0895(2) 0.74185(14) 0.49374(17) 0.0197(7) Uani 1 1 d . . . . .
H10 H 0.135188 0.760056 0.523434 0.024 Uiso 1 1 calc R U . . .
C11 C 0.0652(2) 0.69067(15) 0.53666(19) 0.0236(7) Uani 1 1 d . . . . .
C12 C 0.0792(3) 0.63719(16) 0.5139(2) 0.0312(8) Uani 1 1 d . . . . .
H12 H 0.103605 0.630937 0.468677 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0578(3) 0.59267(18) 0.5565(3) 0.0430(10) Uani 1 1 d . . . . .
H13 H 0.067244 0.556252 0.539982 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0230(3) 0.60088(19) 0.6229(3) 0.0466(11) Uani 1 1 d . . . . .
H14 H 0.008027 0.570325 0.651698 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0102(3) 0.6542(2) 0.6469(2) 0.0453(11) Uani 1 1 d . . . . .
H15 H -0.012441 0.660321 0.692909 0.054 Uiso 1 1 calc R U . . .
C16 C 0.0303(3) 0.69844(17) 0.6039(2) 0.0332(9) Uani 1 1 d . . . . .
H16 H 0.020225 0.734795 0.620379 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0205(2) 0.78416(15) 0.48468(18) 0.0223(7) Uani 1 1 d . . . . .
C18 C 0.0392(3) 0.83991(16) 0.4930(2) 0.0308(8) Uani 1 1 d . . . . .
H18 H 0.094247 0.850711 0.506313 0.037 Uiso 1 1 calc R U . . .
C19 C -0.0218(3) 0.88015(18) 0.4819(2) 0.0413(11) Uani 1 1 d . . . . .
H19 H -0.008443 0.918019 0.488066 0.050 Uiso 1 1 calc R U . . .
C20 C -0.1016(3) 0.8644(2) 0.4621(2) 0.0437(11) Uani 1 1 d . . . . .
H20 H -0.143266 0.891501 0.453324 0.052 Uiso 1 1 calc R U . . .
C21 C -0.1210(3) 0.8094(2) 0.4550(2) 0.0386(10) Uani 1 1 d . . . . .
H21 H -0.176380 0.798804 0.442265 0.046 Uiso 1 1 calc R U . . .
C22 C -0.0606(2) 0.76900(17) 0.4663(2) 0.0283(8) Uani 1 1 d . . . . .
H22 H -0.074770 0.731173 0.461380 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0524(2) 0.66695(15) 0.23706(19) 0.0256(7) Uani 1 1 d . . . . .
H23A H 0.082320 0.664909 0.192086 0.038 Uiso 1 1 calc R U . . .
H23B H 0.002426 0.689311 0.228539 0.038 Uiso 1 1 calc R U . . .
H23C H 0.036802 0.629755 0.251913 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3349(2) 0.73412(15) 0.33350(17) 0.0222(7) Uani 1 1 d . . . . .
H24 H 0.362383 0.724779 0.381916 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3545(2) 0.79456(15) 0.32039(19) 0.0244(7) Uani 1 1 d . . . . .
C26 C 0.3005(2) 0.82926(17) 0.2805(2) 0.0307(8) Uani 1 1 d . . . . .
H26 H 0.250192 0.815027 0.259306 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3198(3) 0.88462(18) 0.2717(3) 0.0391(10) Uani 1 1 d . . . . .
H27 H 0.282363 0.907721 0.244470 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3922(3) 0.90657(17) 0.3018(2) 0.0361(9) Uani 1 1 d . . . . .
H28 H 0.404713 0.944473 0.295808 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4469(3) 0.87190(18) 0.3413(2) 0.0353(9) Uani 1 1 d . . . . .
H29 H 0.497130 0.886314 0.362403 0.042 Uiso 1 1 calc R U . . .
C30 C 0.4285(2) 0.81692(17) 0.3497(2) 0.0295(8) Uani 1 1 d . . . . .
H30 H 0.466783 0.793785 0.375957 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3709(2) 0.69456(15) 0.27907(19) 0.0236(7) Uani 1 1 d . . . . .
C32 C 0.3890(2) 0.70985(16) 0.2088(2) 0.0267(8) Uani 1 1 d . . . . .
H32 H 0.380177 0.746790 0.193266 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4200(2) 0.67130(17) 0.1609(2) 0.0298(8) Uani 1 1 d . . . . .
H33 H 0.431596 0.682122 0.112766 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4339(3) 0.61751(18) 0.1829(2) 0.0351(9) Uani 1 1 d . . . . .
H34 H 0.454419 0.591217 0.150005 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4175(3) 0.60240(18) 0.2538(3) 0.0450(11) Uani 1 1 d . . . . .
H35 H 0.427404 0.565661 0.269750 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3867(3) 0.64088(18) 0.3013(2) 0.0367(9) Uani 1 1 d . . . . .
H36 H 0.376381 0.630264 0.349765 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3926(2) 0.73130(13) 0.62258(17) 0.0173(6) Uani 1 1 d . . . . .
C38 C 0.4754(2) 0.72139(13) 0.60886(17) 0.0178(6) Uani 1 1 d . . . . .
C39 C 0.5251(2) 0.69811(14) 0.66443(18) 0.0201(7) Uani 1 1 d . . . . .
H39 H 0.581483 0.690829 0.656218 0.024 Uiso 1 1 calc R U . . .
C40 C 0.4946(2) 0.68507(13) 0.73205(18) 0.0198(7) Uani 1 1 d . . . . .
C41 C 0.4115(2) 0.69571(13) 0.74335(17) 0.0199(7) Uani 1 1 d . . . . .
H41 H 0.390395 0.687328 0.789416 0.024 Uiso 1 1 calc R U . . .
C42 C 0.3585(2) 0.71824(13) 0.68904(17) 0.0182(6) Uani 1 1 d . . . . .
C43 C 0.5096(2) 0.73557(13) 0.53524(17) 0.0185(6) Uani 1 1 d . . . . .
H43 H 0.462664 0.752376 0.505497 0.022 Uiso 1 1 calc R U . . .
C44 C 0.5750(2) 0.78040(14) 0.54484(17) 0.0209(7) Uani 1 1 d . . . . .
C45 C 0.5522(2) 0.83530(15) 0.53443(19) 0.0259(7) Uani 1 1 d . . . . .
H45 H 0.496942 0.844190 0.519005 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6102(3) 0.87731(16) 0.5465(2) 0.0342(9) Uani 1 1 d . . . . .
H46 H 0.594092 0.914698 0.540243 0.041 Uiso 1 1 calc R U . . .
C47 C 0.6914(3) 0.86439(19) 0.5678(2) 0.0380(10) Uani 1 1 d . . . . .
H47 H 0.730978 0.892925 0.575874 0.046 Uiso 1 1 calc R U . . .
C48 C 0.7146(3) 0.81020(19) 0.5771(2) 0.0349(9) Uani 1 1 d . . . . .
H48 H 0.770354 0.801460 0.591145 0.042 Uiso 1 1 calc R U . . .
C49 C 0.6569(2) 0.76807(16) 0.56607(19) 0.0265(7) Uani 1 1 d . . . . .
H49 H 0.673382 0.730811 0.573039 0.032 Uiso 1 1 calc R U . . .
C50 C 0.5362(2) 0.68498(14) 0.49287(18) 0.0205(7) Uani 1 1 d . . . . .
C51 C 0.5862(3) 0.69193(16) 0.4338(2) 0.0310(8) Uani 1 1 d . . . . .
H51 H 0.606347 0.727609 0.422991 0.037 Uiso 1 1 calc R U . . .
C52 C 0.6071(3) 0.64753(18) 0.3905(2) 0.0394(10) Uani 1 1 d . . . . .
H52 H 0.641482 0.653021 0.350703 0.047 Uiso 1 1 calc R U . . .
C53 C 0.5781(3) 0.59566(18) 0.4053(2) 0.0368(9) Uani 1 1 d . . . . .
H53 H 0.592551 0.565202 0.376096 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5276(3) 0.58822(16) 0.4633(2) 0.0322(8) Uani 1 1 d . . . . .
H54 H 0.506961 0.552546 0.473389 0.039 Uiso 1 1 calc R U . . .
C55 C 0.5069(2) 0.63239(15) 0.5066(2) 0.0260(7) Uani 1 1 d . . . . .
H55 H 0.472212 0.626646 0.546091 0.031 Uiso 1 1 calc R U . . .
C56 C 0.5501(2) 0.65912(15) 0.79074(19) 0.0248(7) Uani 1 1 d . . . . .
H56A H 0.575476 0.625845 0.771537 0.037 Uiso 1 1 calc R U . . .
H56B H 0.517501 0.649360 0.832353 0.037 Uiso 1 1 calc R U . . .
H56C H 0.593535 0.685272 0.806510 0.037 Uiso 1 1 calc R U . . .
C57 C 0.2675(2) 0.72981(14) 0.69973(18) 0.0205(7) Uani 1 1 d . . . . .
H57 H 0.237816 0.722396 0.651641 0.025 Uiso 1 1 calc R U . . .
C58 C 0.2319(2) 0.68959(15) 0.75371(19) 0.0218(7) Uani 1 1 d . . . . .
C59 C 0.2247(2) 0.63466(16) 0.7336(2) 0.0296(8) Uani 1 1 d . . . . .
H59 H 0.239872 0.623557 0.686473 0.036 Uiso 1 1 calc R U . . .
C60 C 0.1955(3) 0.59571(17) 0.7813(2) 0.0353(9) Uani 1 1 d . . . . .
H60 H 0.191404 0.558161 0.767008 0.042 Uiso 1 1 calc R U . . .
C61 C 0.1722(2) 0.61182(16) 0.8500(2) 0.0312(8) Uani 1 1 d . . . . .
H61 H 0.153040 0.585274 0.883157 0.037 Uiso 1 1 calc R U . . .
C62 C 0.1773(2) 0.66677(17) 0.8697(2) 0.0297(8) Uani 1 1 d . . . . .
H62 H 0.160469 0.678069 0.916175 0.036 Uiso 1 1 calc R U . . .
C63 C 0.2069(2) 0.70568(15) 0.82152(19) 0.0233(7) Uani 1 1 d . . . . .
H63 H 0.209927 0.743361 0.835321 0.028 Uiso 1 1 calc R U . . .
C64 C 0.2537(2) 0.79059(15) 0.71594(19) 0.0235(7) Uani 1 1 d . . . . .
C65 C 0.1822(2) 0.81699(17) 0.6879(2) 0.0315(8) Uani 1 1 d . . . . .
H65 H 0.141336 0.796390 0.660803 0.038 Uiso 1 1 calc R U . . .
C66 C 0.1702(3) 0.87264(18) 0.6991(2) 0.0397(10) Uani 1 1 d . . . . .
H66 H 0.121141 0.889905 0.679830 0.048 Uiso 1 1 calc R U . . .
C67 C 0.2290(3) 0.90327(17) 0.7381(3) 0.0394(10) Uani 1 1 d . . . . .
H67 H 0.221564 0.941733 0.744562 0.047 Uiso 1 1 calc R U . . .
C68 C 0.2993(3) 0.87731(17) 0.7679(3) 0.0379(10) Uani 1 1 d . . . . .
H68 H 0.339251 0.897885 0.796106 0.046 Uiso 1 1 calc R U . . .
C69 C 0.3114(2) 0.82151(16) 0.7567(2) 0.0291(8) Uani 1 1 d . . . . .
H69 H 0.359769 0.804199 0.777171 0.035 Uiso 1 1 calc R U . . .
C70 C 0.2751(3) 0.53702(16) 0.5372(2) 0.0325(9) Uani 1 1 d . . . . .
C71 C 0.2505(3) 0.47859(16) 0.5134(2) 0.0334(9) Uani 1 1 d . . . . .
C72 C 0.2870(3) 0.45270(17) 0.4555(2) 0.0335(9) Uani 1 1 d . . . . .
C73 C 0.2658(3) 0.39968(17) 0.4350(2) 0.0371(9) Uani 1 1 d . . . . .
C74 C 0.2063(3) 0.37107(17) 0.4707(3) 0.0379(10) Uani 1 1 d . . . . .
C75 C 0.1685(3) 0.39605(17) 0.5285(3) 0.0396(10) Uani 1 1 d . . . . .
C76 C 0.1916(3) 0.44861(17) 0.5482(2) 0.0346(9) Uani 1 1 d . . . . .
Cl1 Cl 0.20378(12) 0.54615(8) 0.23508(9) 0.0831(5) Uani 1 1 d . . . . .
Cl2 Cl 0.10576(13) 0.52810(8) 0.35895(9) 0.0880(6) Uani 1 1 d . . . . .
C77 C 0.1949(4) 0.5583(2) 0.3282(3) 0.0580(14) Uani 1 1 d . . . . .
H77A H 0.243866 0.543112 0.355749 0.070 Uiso 1 1 calc R U . . .
H77B H 0.193316 0.598504 0.337149 0.070 Uiso 1 1 calc R U . . .
Cl3 Cl 0.49783(8) 0.53977(4) 0.67811(7) 0.0493(3) Uani 1 1 d . . . . .
Cl4 Cl 0.42426(9) 0.51617(5) 0.81772(7) 0.0545(3) Uani 1 1 d . . . . .
C78 C 0.4093(3) 0.54623(19) 0.7298(3) 0.0453(11) Uani 1 1 d . . . . .
H78A H 0.361852 0.528173 0.703460 0.054 Uiso 1 1 calc R U . . .
H78B H 0.395816 0.585737 0.735169 0.054 Uiso 1 1 calc R U . . .
C79 C 0.4461(3) 0.9651(2) 0.6474(3) 0.0619(13) Uani 1 1 d D . . . .
H79A H 0.504364 0.976077 0.649651 0.093 Uiso 1 1 calc R U . . .
H79B H 0.441282 0.927263 0.665313 0.093 Uiso 1 1 calc R U . . .
H79C H 0.414790 0.989911 0.677835 0.093 Uiso 1 1 calc R U . . .
C80 C 0.4110(3) 0.9683(2) 0.5679(3) 0.0632(12) Uani 1 1 d D . . . .
H80A H 0.429913 1.002887 0.545574 0.076 Uiso 1 1 calc R U . . .
H80B H 0.433032 0.937152 0.539928 0.076 Uiso 1 1 calc R U . . .
C81 C 0.3183(3) 0.9664(2) 0.5625(3) 0.0604(12) Uani 1 1 d D . . . .
H81A H 0.296979 0.996253 0.593098 0.073 Uiso 1 1 calc R U . . .
H81B H 0.300149 0.930964 0.583076 0.073 Uiso 1 1 calc R U . . .
C82 C 0.2801(3) 0.9722(3) 0.4864(3) 0.0774(16) Uani 1 1 d D . . . .
H82A H 0.299196 0.941347 0.456244 0.093 Uiso 1 1 calc R U . . .
H82B H 0.299966 1.006845 0.464901 0.093 Uiso 1 1 calc R U . . .
C83 C 0.1845(3) 0.9726(3) 0.4826(3) 0.093(2) Uani 1 1 d D . . . .
H83A H 0.163124 0.940554 0.509034 0.112 Uiso 1 1 calc R U . . .
H83B H 0.163809 1.006685 0.505085 0.112 Uiso 1 1 calc R U . . .
C84 C 0.1561(6) 0.9700(5) 0.4016(4) 0.152(4) Uani 1 1 d D . . . .
H84A H 0.186937 0.941128 0.377515 0.227 Uiso 1 1 calc R U . . .
H84B H 0.166479 1.005592 0.378556 0.227 Uiso 1 1 calc R U . . .
H84C H 0.096878 0.961727 0.397182 0.227 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.848(3) . ?
Cu1 C1 1.857(3) . ?
F1 C72 1.336(5) . ?
F2 C73 1.347(5) . ?
F3 C74 1.325(5) . ?
F4 C75 1.327(5) . ?
F5 C76 1.349(5) . ?
O1 C70 1.259(5) . ?
O2 C70 1.225(5) . ?
N1 C1 1.355(4) . ?
N1 C2 1.392(4) . ?
N1 C4 1.433(4) . ?
N2 C1 1.346(4) . ?
N2 C3 1.392(4) . ?
N2 C37 1.440(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 C9 1.400(4) . ?
C5 C6 1.392(5) . ?
C5 C10 1.527(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(5) . ?
C7 C8 1.400(5) . ?
C7 C23 1.502(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(5) . ?
C9 C24 1.521(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(5) . ?
C10 C17 1.520(5) . ?
C11 C12 1.386(5) . ?
C11 C16 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(5) . ?
C17 C22 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.523(5) . ?
C24 C31 1.524(5) . ?
C25 C26 1.395(5) . ?
C25 C30 1.398(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C36 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(5) . ?
C37 C42 1.401(4) . ?
C38 C39 1.387(5) . ?
C38 C43 1.526(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(5) . ?
C40 C41 1.397(5) . ?
C40 C56 1.506(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(5) . ?
C42 C57 1.522(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.523(5) . ?
C43 C50 1.528(4) . ?
C44 C45 1.394(5) . ?
C44 C49 1.396(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(5) . ?
C50 C55 1.390(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(5) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.525(5) . ?
C57 C64 1.524(5) . ?
C58 C59 1.388(5) . ?
C58 C63 1.385(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.395(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(5) . ?
C64 C69 1.388(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.532(5) . ?
C71 C72 1.392(6) . ?
C71 C76 1.382(6) . ?
C72 C73 1.380(6) . ?
C73 C74 1.381(6) . ?
C74 C75 1.389(6) . ?
C75 C76 1.374(6) . ?
Cl1 C77 1.748(6) . ?
Cl2 C77 1.739(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
Cl3 C78 1.766(5) . ?
Cl4 C78 1.776(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.541(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.500(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.508(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.545(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.535(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 C1 171.13(14) . . ?
C70 O1 Cu1 118.7(3) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 121.2(3) . . ?
C2 N1 C4 127.5(3) . . ?
C1 N2 C3 111.3(3) . . ?
C1 N2 C37 122.4(3) . . ?
C3 N2 C37 126.1(3) . . ?
N1 C1 Cu1 124.3(2) . . ?
N2 C1 Cu1 131.2(2) . . ?
N2 C1 N1 104.5(3) . . ?
N1 C2 H2 126.9 . . ?
C3 C2 N1 106.3(3) . . ?
C3 C2 H2 126.9 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N1 118.5(3) . . ?
C5 C4 C9 122.9(3) . . ?
C9 C4 N1 118.5(3) . . ?
C4 C5 C10 120.8(3) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C10 121.5(3) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 C23 120.3(3) . . ?
C8 C7 C23 120.9(3) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 117.3(3) . . ?
C4 C9 C24 119.9(3) . . ?
C8 C9 C24 122.7(3) . . ?
C5 C10 H10 106.3 . . ?
C5 C10 C11 113.4(3) . . ?
C11 C10 H10 106.3 . . ?
C17 C10 C5 110.6(3) . . ?
C17 C10 H10 106.3 . . ?
C17 C10 C11 113.4(3) . . ?
C12 C11 C10 123.6(3) . . ?
C12 C11 C16 118.2(3) . . ?
C16 C11 C10 118.1(3) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C10 119.4(3) . . ?
C22 C17 C10 121.8(3) . . ?
C22 C17 C18 118.8(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 119.9(4) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 105.8 . . ?
C9 C24 C25 111.7(3) . . ?
C9 C24 C31 112.6(3) . . ?
C25 C24 H24 105.8 . . ?
C25 C24 C31 114.4(3) . . ?
C31 C24 H24 105.8 . . ?
C26 C25 C24 122.3(3) . . ?
C26 C25 C30 118.0(4) . . ?
C30 C25 C24 119.7(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(4) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.3(4) . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C24 123.2(3) . . ?
C36 C31 C24 118.1(3) . . ?
C36 C31 C32 118.7(3) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.1(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.0(4) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 N2 118.5(3) . . ?
C38 C37 C42 122.9(3) . . ?
C42 C37 N2 118.5(3) . . ?
C37 C38 C43 121.0(3) . . ?
C39 C38 C37 117.6(3) . . ?
C39 C38 C43 121.4(3) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 118.5(3) . . ?
C39 C40 C56 120.4(3) . . ?
C41 C40 C56 121.1(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C57 119.9(3) . . ?
C41 C42 C37 117.1(3) . . ?
C41 C42 C57 123.0(3) . . ?
C38 C43 H43 106.0 . . ?
C38 C43 C50 113.2(3) . . ?
C44 C43 C38 109.9(3) . . ?
C44 C43 H43 106.0 . . ?
C44 C43 C50 114.9(3) . . ?
C50 C43 H43 106.0 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 C49 119.0(3) . . ?
C49 C44 C43 121.6(3) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(4) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C43 119.2(3) . . ?
C55 C50 C43 122.6(3) . . ?
C55 C50 C51 118.0(3) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(4) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.5(4) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 H57 106.1 . . ?
C42 C57 C58 111.5(3) . . ?
C42 C57 C64 110.9(3) . . ?
C58 C57 H57 106.1 . . ?
C64 C57 H57 106.1 . . ?
C64 C57 C58 115.4(3) . . ?
C59 C58 C57 118.1(3) . . ?
C63 C58 C57 122.8(3) . . ?
C63 C58 C59 119.1(3) . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.9(3) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(4) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 C62 120.3(3) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C57 120.0(3) . . ?
C69 C64 C57 121.8(3) . . ?
C69 C64 C65 118.2(4) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 120.9(4) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(4) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(4) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.8(4) . . ?
C68 C69 H69 119.6 . . ?
O1 C70 C71 114.1(3) . . ?
O2 C70 O1 128.1(4) . . ?
O2 C70 C71 117.8(4) . . ?
C72 C71 C70 121.4(4) . . ?
C76 C71 C70 122.1(4) . . ?
C76 C71 C72 116.4(4) . . ?
F1 C72 C71 120.5(4) . . ?
F1 C72 C73 118.1(4) . . ?
C73 C72 C71 121.3(4) . . ?
F2 C73 C72 119.5(4) . . ?
F2 C73 C74 119.8(4) . . ?
C72 C73 C74 120.7(4) . . ?
F3 C74 C73 120.6(4) . . ?
F3 C74 C75 120.3(4) . . ?
C73 C74 C75 119.2(4) . . ?
F4 C75 C74 119.7(4) . . ?
F4 C75 C76 121.5(4) . . ?
C76 C75 C74 118.9(4) . . ?
F5 C76 C71 119.7(4) . . ?
F5 C76 C75 116.8(4) . . ?
C75 C76 C71 123.5(4) . . ?
Cl1 C77 H77A 109.5 . . ?
Cl1 C77 H77B 109.5 . . ?
Cl2 C77 Cl1 110.9(3) . . ?
Cl2 C77 H77A 109.5 . . ?
Cl2 C77 H77B 109.5 . . ?
H77A C77 H77B 108.0 . . ?
Cl3 C78 Cl4 112.1(3) . . ?
Cl3 C78 H78A 109.2 . . ?
Cl3 C78 H78B 109.2 . . ?
Cl4 C78 H78A 109.2 . . ?
Cl4 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
C79 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 C79 112.3(4) . . ?
C81 C80 H80A 109.2 . . ?
C81 C80 H80B 109.2 . . ?
C80 C81 H81A 108.5 . . ?
C80 C81 H81B 108.5 . . ?
C80 C81 C82 114.9(4) . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
C81 C82 H82A 108.8 . . ?
C81 C82 H82B 108.8 . . ?
C81 C82 C83 113.9(4) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 H82A 108.8 . . ?
C83 C82 H82B 108.8 . . ?
C82 C83 H83A 110.3 . . ?
C82 C83 H83B 110.3 . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 C82 107.0(5) . . ?
C84 C83 H83A 110.3 . . ?
C84 C83 H83B 110.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C70 O2 -5.9(6) . . . . ?
Cu1 O1 C70 C71 171.9(3) . . . . ?
F1 C72 C73 F2 -0.9(6) . . . . ?
F1 C72 C73 C74 179.6(4) . . . . ?
F2 C73 C74 F3 0.3(6) . . . . ?
F2 C73 C74 C75 179.6(4) . . . . ?
F3 C74 C75 F4 -0.7(7) . . . . ?
F3 C74 C75 C76 179.3(4) . . . . ?
F4 C75 C76 F5 -1.2(6) . . . . ?
F4 C75 C76 C71 -179.6(4) . . . . ?
O1 C70 C71 C72 48.0(5) . . . . ?
O1 C70 C71 C76 -132.5(4) . . . . ?
O2 C70 C71 C72 -134.0(4) . . . . ?
O2 C70 C71 C76 45.6(6) . . . . ?
N1 C2 C3 N2 1.1(3) . . . . ?
N1 C4 C5 C6 -175.9(3) . . . . ?
N1 C4 C5 C10 3.8(5) . . . . ?
N1 C4 C9 C8 175.6(3) . . . . ?
N1 C4 C9 C24 -2.5(5) . . . . ?
N2 C37 C38 C39 -177.4(3) . . . . ?
N2 C37 C38 C43 2.4(5) . . . . ?
N2 C37 C42 C41 178.3(3) . . . . ?
N2 C37 C42 C57 -2.8(4) . . . . ?
C1 N1 C2 C3 -1.0(4) . . . . ?
C1 N1 C4 C5 87.1(4) . . . . ?
C1 N1 C4 C9 -88.4(4) . . . . ?
C1 N2 C3 C2 -0.9(4) . . . . ?
C1 N2 C37 C38 86.6(4) . . . . ?
C1 N2 C37 C42 -90.3(4) . . . . ?
C2 N1 C1 Cu1 -179.8(2) . . . . ?
C2 N1 C1 N2 0.5(3) . . . . ?
C2 N1 C4 C5 -89.7(4) . . . . ?
C2 N1 C4 C9 94.8(4) . . . . ?
C3 N2 C1 Cu1 -179.4(2) . . . . ?
C3 N2 C1 N1 0.3(3) . . . . ?
C3 N2 C37 C38 -88.8(4) . . . . ?
C3 N2 C37 C42 94.4(4) . . . . ?
C4 N1 C1 Cu1 2.9(4) . . . . ?
C4 N1 C1 N2 -176.8(3) . . . . ?
C4 N1 C2 C3 176.0(3) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C4 C5 C10 C11 -111.0(4) . . . . ?
C4 C5 C10 C17 120.3(3) . . . . ?
C4 C9 C24 C25 -78.7(4) . . . . ?
C4 C9 C24 C31 151.0(3) . . . . ?
C5 C4 C9 C8 0.3(5) . . . . ?
C5 C4 C9 C24 -177.8(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C5 C6 C7 C23 177.5(3) . . . . ?
C5 C10 C11 C12 4.7(5) . . . . ?
C5 C10 C11 C16 -178.2(3) . . . . ?
C5 C10 C17 C18 -93.2(4) . . . . ?
C5 C10 C17 C22 85.0(4) . . . . ?
C6 C5 C10 C11 68.6(4) . . . . ?
C6 C5 C10 C17 -60.0(4) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 C4 -0.5(5) . . . . ?
C7 C8 C9 C24 177.6(3) . . . . ?
C8 C9 C24 C25 103.3(4) . . . . ?
C8 C9 C24 C31 -27.1(5) . . . . ?
C9 C4 C5 C6 -0.6(5) . . . . ?
C9 C4 C5 C10 179.1(3) . . . . ?
C9 C24 C25 C26 -34.4(4) . . . . ?
C9 C24 C25 C30 144.7(3) . . . . ?
C9 C24 C31 C32 103.2(4) . . . . ?
C9 C24 C31 C36 -77.2(4) . . . . ?
C10 C5 C6 C7 -178.7(3) . . . . ?
C10 C11 C12 C13 178.1(4) . . . . ?
C10 C11 C16 C15 -177.2(4) . . . . ?
C10 C17 C18 C19 177.2(3) . . . . ?
C10 C17 C22 C21 -176.8(3) . . . . ?
C11 C10 C17 C18 138.2(3) . . . . ?
C11 C10 C17 C22 -43.7(4) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C13 C14 C15 C16 1.5(8) . . . . ?
C14 C15 C16 C11 -1.3(7) . . . . ?
C16 C11 C12 C13 0.9(6) . . . . ?
C17 C10 C11 C12 131.9(4) . . . . ?
C17 C10 C11 C16 -51.0(4) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C17 C22 C21 1.3(5) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C20 C21 C22 C17 -0.2(6) . . . . ?
C22 C17 C18 C19 -1.0(5) . . . . ?
C23 C7 C8 C9 -177.7(3) . . . . ?
C24 C25 C26 C27 178.1(4) . . . . ?
C24 C25 C30 C29 -177.6(3) . . . . ?
C24 C31 C32 C33 -178.4(3) . . . . ?
C24 C31 C36 C35 178.3(4) . . . . ?
C25 C24 C31 C32 -25.7(5) . . . . ?
C25 C24 C31 C36 153.8(4) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C25 C30 C29 1.6(5) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C25 -1.1(6) . . . . ?
C30 C25 C26 C27 -1.1(6) . . . . ?
C31 C24 C25 C26 95.0(4) . . . . ?
C31 C24 C25 C30 -85.9(4) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C31 C36 C35 -2.1(7) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 0.7(7) . . . . ?
C34 C35 C36 C31 0.8(8) . . . . ?
C36 C31 C32 C33 2.1(6) . . . . ?
C37 N2 C1 Cu1 4.6(4) . . . . ?
C37 N2 C1 N1 -175.7(3) . . . . ?
C37 N2 C3 C2 174.8(3) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C37 C38 C43 C44 115.7(3) . . . . ?
C37 C38 C43 C50 -114.4(3) . . . . ?
C37 C42 C57 C58 151.2(3) . . . . ?
C37 C42 C57 C64 -78.7(4) . . . . ?
C38 C37 C42 C41 1.6(5) . . . . ?
C38 C37 C42 C57 -179.5(3) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C38 C39 C40 C56 179.2(3) . . . . ?
C38 C43 C44 C45 -94.6(4) . . . . ?
C38 C43 C44 C49 83.4(4) . . . . ?
C38 C43 C50 C51 -164.7(3) . . . . ?
C38 C43 C50 C55 21.1(5) . . . . ?
C39 C38 C43 C44 -64.5(4) . . . . ?
C39 C38 C43 C50 65.4(4) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C40 C41 C42 C37 -1.6(5) . . . . ?
C40 C41 C42 C57 179.5(3) . . . . ?
C41 C42 C57 C58 -30.0(4) . . . . ?
C41 C42 C57 C64 100.1(4) . . . . ?
C42 C37 C38 C39 -0.7(5) . . . . ?
C42 C37 C38 C43 179.1(3) . . . . ?
C42 C57 C58 C59 -67.4(4) . . . . ?
C42 C57 C58 C63 112.5(4) . . . . ?
C42 C57 C64 C65 143.1(3) . . . . ?
C42 C57 C64 C69 -35.2(4) . . . . ?
C43 C38 C39 C40 179.8(3) . . . . ?
C43 C44 C45 C46 176.7(3) . . . . ?
C43 C44 C49 C48 -177.5(3) . . . . ?
C43 C50 C51 C52 -175.4(4) . . . . ?
C43 C50 C55 C54 175.0(3) . . . . ?
C44 C43 C50 C51 -37.3(5) . . . . ?
C44 C43 C50 C55 148.4(3) . . . . ?
C44 C45 C46 C47 1.2(5) . . . . ?
C45 C44 C49 C48 0.4(5) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C46 C47 C48 C49 -0.6(6) . . . . ?
C47 C48 C49 C44 0.5(6) . . . . ?
C49 C44 C45 C46 -1.3(5) . . . . ?
C50 C43 C44 C45 136.4(3) . . . . ?
C50 C43 C44 C49 -45.7(4) . . . . ?
C50 C51 C52 C53 0.3(7) . . . . ?
C51 C50 C55 C54 0.7(6) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C52 C53 C54 C55 -0.6(7) . . . . ?
C53 C54 C55 C50 0.0(6) . . . . ?
C55 C50 C51 C52 -0.9(6) . . . . ?
C56 C40 C41 C42 -178.1(3) . . . . ?
C57 C58 C59 C60 177.7(4) . . . . ?
C57 C58 C63 C62 -177.9(3) . . . . ?
C57 C64 C65 C66 -177.0(3) . . . . ?
C57 C64 C69 C68 177.0(3) . . . . ?
C58 C57 C64 C65 -88.9(4) . . . . ?
C58 C57 C64 C69 92.7(4) . . . . ?
C58 C59 C60 C61 0.7(6) . . . . ?
C59 C58 C63 C62 2.0(5) . . . . ?
C59 C60 C61 C62 1.0(6) . . . . ?
C60 C61 C62 C63 -1.2(6) . . . . ?
C61 C62 C63 C58 -0.3(6) . . . . ?
C63 C58 C59 C60 -2.2(6) . . . . ?
C64 C57 C58 C59 164.9(3) . . . . ?
C64 C57 C58 C63 -15.2(5) . . . . ?
C64 C65 C66 C67 0.2(6) . . . . ?
C65 C64 C69 C68 -1.4(5) . . . . ?
C65 C66 C67 C68 -1.9(6) . . . . ?
C66 C67 C68 C69 1.9(6) . . . . ?
C67 C68 C69 C64 -0.2(6) . . . . ?
C69 C64 C65 C66 1.4(5) . . . . ?
C70 C71 C72 F1 0.5(6) . . . . ?
C70 C71 C72 C73 178.8(4) . . . . ?
C70 C71 C76 F5 2.0(6) . . . . ?
C70 C71 C76 C75 -179.6(4) . . . . ?
C71 C72 C73 F2 -179.2(4) . . . . ?
C71 C72 C73 C74 1.3(6) . . . . ?
C72 C71 C76 F5 -178.4(4) . . . . ?
C72 C71 C76 C75 -0.1(6) . . . . ?
C72 C73 C74 F3 179.9(4) . . . . ?
C72 C73 C74 C75 -0.9(6) . . . . ?
C73 C74 C75 F4 -179.9(4) . . . . ?
C73 C74 C75 C76 0.1(7) . . . . ?
C74 C75 C76 F5 178.8(4) . . . . ?
C74 C75 C76 C71 0.4(7) . . . . ?
C76 C71 C72 F1 -179.0(4) . . . . ?
C76 C71 C72 C73 -0.7(6) . . . . ?
C79 C80 C81 C82 177.1(5) . . . . ?
C80 C81 C82 C83 -177.5(5) . . . . ?
C81 C82 C83 C84 -171.7(6) . . . . ?

_olex2_date_sample_data_collection 2021-06-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.834
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_51_01
_database_code_depnum_ccdc_archive 'CCDC 2111440'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C79 H71 Cu N2 O4 S, C4 H8 O'
_chemical_formula_sum            'C83 H79 Cu N2 O5 S'
_chemical_formula_weight         1280.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.94570(10)
_cell_length_b                   26.9367(2)
_cell_length_c                   22.4800(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.8190(10)
_cell_angle_gamma                90
_cell_volume                     6530.93(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18089
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7960
_cell_measurement_theta_min      3.2660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.649
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -14 9 0.0164
0 14 -9 0.0164
-7 3 5 0.1853
7 -3 -5 0.1853
0 -11 -11 0.0164
0 11 11 0.0164

_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62472
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.869
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    5.00    --  -41.68 125.00 120.00   81
  2  ω    -70.00  31.00   1.00    5.00    --  -41.68  57.00 -60.00  101
  3  ω     30.00 134.00   1.00   20.00    --  106.01 -30.00  60.00  104
  4  ω     33.00 112.00   1.00   20.00    --  106.01-125.00  90.00   79
  5  ω     78.00 178.00   1.00   20.00    --  106.01  30.00-120.00  100
  6  ω     97.00 178.00   1.00   20.00    --  106.01 125.00 120.00   81
  7  ω     80.00 178.00   1.00   20.00    --  106.01  45.00  30.00   98
  8  ω     14.00 115.00   1.00    5.00    --   41.68  57.00-180.00  101
  9  ω     14.00 115.00   1.00    5.00    --   41.68  57.00 -30.00  101
 10  ω     77.00 178.00   1.00   20.00    --  106.01  61.00  90.00  101
 11  ω     77.00 178.00   1.00   20.00    --  106.01  61.00 150.00  101
 12  ω     78.00 178.00   1.00   20.00    --  106.01  30.00 -30.00  100
 13  ω     23.00 107.00   1.00   20.00    --  106.01 -94.00-150.00   84
 14  ω    -66.00  33.00   1.00    5.00    --  -41.68  38.00 120.00   99
 15  ω     14.00 115.00   1.00    5.00    --   41.68  57.00  60.00  101
 16  ω     23.00 107.00   1.00   20.00    --  106.01 -94.00 120.00   84
 17  ω     33.00  69.00   1.00   20.00    --  106.01-125.00 -30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11123
_reflns_number_total             12997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         12997
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.155
_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)+(0.0228P)²+15.5635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C80
 1.436 with sigma of 0.01
 O5-C83
 1.436 with sigma of 0.01
 C80-C81
 1.492 with sigma of 0.01
 C82A-C83
 1.492 with sigma of 0.01
 C82B-C83
 1.492 with sigma of 0.01
 C81-C82A
 1.494 with sigma of 0.01
 C81-C82B
 1.494 with sigma of 0.01
 C80-C83
 2.317 with sigma of 0.02
 O5-C81
 2.337 with sigma of 0.02
 O5-C82A
 2.337 with sigma of 0.02
 O5-C82B
 2.337 with sigma of 0.02
 C83-C81
 2.347 with sigma of 0.02
 C80-C82A
 2.347 with sigma of 0.02
 C80-C82B
 2.347 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C73A) = Uanis(C73B)
Uanis(C74A) = Uanis(C74B)
Uanis(C75A) = Uanis(C75B)
Uanis(C76A) = Uanis(C76B)
Uanis(C77A) = Uanis(C77B)
Uanis(C78A) = Uanis(C79B)
Uanis(C79A) = Uanis(C78B)
Uanis(O4A) = Uanis(O4B)
4. Others
 Sof(O4B)=Sof(H72C)=Sof(H72D)=Sof(C73B)=Sof(H73A)=Sof(H73B)=Sof(C74B)=
 Sof(H74B)=Sof(C75B)=Sof(H75A)=Sof(H75B)=Sof(C76B)=Sof(C77B)=Sof(C78B)=
 Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79B)=Sof(H79A)=Sof(H79B)=Sof(H79C)=1-FVAR(1)
 Sof(H72A)=Sof(H72B)=Sof(O4A)=Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=
 Sof(H74A)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(C77A)=Sof(C78A)=
 Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=FVAR(1)
 Sof(H81C)=Sof(H81D)=Sof(C82B)=Sof(H82A)=Sof(H82B)=Sof(H83C)=Sof(H83D)=1-FVAR(2)
 Sof(H81A)=Sof(H81B)=Sof(H83A)=Sof(H83B)=Sof(C82A)=Sof(H82C)=Sof(H82D)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57), C74B(H74B), C74A(H74A)
5.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C72(H72A,H72B), C72(H72C,H72D), C73B(H73A,H73B), C75B(H75A,
 H75B), C80(H80A,H80B), C81(H81A,H81B), C81(H81C,H81D), C82B(H82A,H82B),
 C83(H83A,H83B), C83(H83C,H83D), C73A(H73C,H73D), C75A(H75C,H75D), C82A(H82C,
 H82D)
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)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C78B(H78A,H78B,H78C), C79B(H79A,
 H79B,H79C), C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.47196(4) 0.63210(2) 0.72164(2) 0.01974(11) Uani 1 1 d . . . . .
S1 S 0.74102(7) 0.61702(3) 0.77036(4) 0.02412(16) Uani 1 1 d . . . . .
O1 O 0.6262(2) 0.60028(9) 0.73002(11) 0.0291(5) Uani 1 1 d . . . . .
O2 O 0.8248(2) 0.64079(10) 0.73621(11) 0.0339(6) Uani 1 1 d . . . . .
O3 O 0.7128(2) 0.64478(9) 0.82117(11) 0.0314(5) Uani 1 1 d . . . . .
O4B O 0.8910(8) 0.5758(3) 0.9293(3) 0.0626(15) Uani 0.461(3) 1 d . . P A 2
N1 N 0.2186(2) 0.63877(8) 0.73987(10) 0.0133(4) Uani 1 1 d . . . . .
N2 N 0.2580(2) 0.69878(8) 0.68392(10) 0.0145(5) Uani 1 1 d . . . . .
C1 C 0.3111(2) 0.65865(10) 0.71443(12) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.1094(3) 0.66563(11) 0.72538(13) 0.0178(6) Uani 1 1 d . . . . .
H2 H 0.032601 0.658777 0.737981 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1339(3) 0.70327(11) 0.68995(13) 0.0177(6) Uani 1 1 d . . . . .
H3 H 0.077509 0.728136 0.672409 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2308(2) 0.59326(10) 0.77409(12) 0.0145(5) Uani 1 1 d . . . . .
C5 C 0.1956(2) 0.54883(11) 0.74399(12) 0.0158(5) Uani 1 1 d . . . . .
C6 C 0.2063(3) 0.50528(11) 0.77798(13) 0.0180(6) Uani 1 1 d . . . . .
H6 H 0.181963 0.474656 0.758554 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2517(3) 0.50558(11) 0.83958(13) 0.0194(6) Uani 1 1 d . . . . .
C8 C 0.2873(3) 0.55073(11) 0.86786(13) 0.0194(6) Uani 1 1 d . . . . .
H8 H 0.319232 0.550999 0.909898 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2775(2) 0.59527(11) 0.83618(13) 0.0167(6) Uani 1 1 d . . . . .
C10 C 0.1573(3) 0.54787(10) 0.67541(12) 0.0159(5) Uani 1 1 d . . . . .
H10 H 0.140906 0.583228 0.663009 0.019 Uiso 1 1 calc R U . . .
C11 C 0.2624(3) 0.53072(10) 0.64351(13) 0.0172(6) Uani 1 1 d . . . . .
C12 C 0.3835(3) 0.52478(11) 0.67388(13) 0.0199(6) Uani 1 1 d . . . . .
H12 H 0.401183 0.529257 0.716403 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4789(3) 0.51237(12) 0.64285(14) 0.0236(6) Uani 1 1 d . . . . .
H13 H 0.560922 0.508279 0.664294 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4549(3) 0.50601(13) 0.58140(15) 0.0285(7) Uani 1 1 d . . . . .
H14 H 0.520353 0.498025 0.560218 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3348(3) 0.51130(14) 0.55032(14) 0.0299(7) Uani 1 1 d . . . . .
H15 H 0.317857 0.506526 0.507844 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2396(3) 0.52352(12) 0.58110(14) 0.0241(6) Uani 1 1 d . . . . .
H16 H 0.157594 0.527038 0.559423 0.029 Uiso 1 1 calc R U . . .
C17 C 0.0351(3) 0.52042(11) 0.65483(12) 0.0183(6) Uani 1 1 d . . . . .
C18 C 0.0297(3) 0.47068(12) 0.63839(14) 0.0233(6) Uani 1 1 d . . . . .
H18 H 0.104296 0.452183 0.640775 0.028 Uiso 1 1 calc R U . . .
C19 C -0.0834(3) 0.44761(12) 0.61847(15) 0.0270(7) Uani 1 1 d . . . . .
H19 H -0.085578 0.413655 0.606927 0.032 Uiso 1 1 calc R U . . .
C20 C -0.1930(3) 0.47386(13) 0.61539(15) 0.0277(7) Uani 1 1 d . . . . .
H20 H -0.270425 0.458020 0.602217 0.033 Uiso 1 1 calc R U . . .
C21 C -0.1885(3) 0.52351(13) 0.63172(15) 0.0286(7) Uani 1 1 d . . . . .
H21 H -0.263253 0.541812 0.629720 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0754(3) 0.54666(12) 0.65098(14) 0.0236(6) Uani 1 1 d . . . . .
H22 H -0.073503 0.580809 0.661664 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2640(3) 0.45762(12) 0.87504(15) 0.0274(7) Uani 1 1 d . . . . .
H23A H 0.182396 0.447557 0.883221 0.041 Uiso 1 1 calc R U . . .
H23B H 0.320647 0.462535 0.913306 0.041 Uiso 1 1 calc R U . . .
H23C H 0.296807 0.431673 0.851581 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3133(3) 0.64567(11) 0.86543(13) 0.0182(6) Uani 1 1 d . . . . .
H24 H 0.354416 0.664404 0.835907 0.022 Uiso 1 1 calc R U . . .
C25 C 0.4084(3) 0.64294(11) 0.92363(13) 0.0201(6) Uani 1 1 d . . . . .
C26 C 0.5319(3) 0.65188(12) 0.92097(15) 0.0257(7) Uani 1 1 d . . . . .
H26 H 0.555680 0.658000 0.882918 0.031 Uiso 1 1 calc R U . . .
C27 C 0.6216(3) 0.65212(14) 0.97259(16) 0.0335(8) Uani 1 1 d . . . . .
H27 H 0.705861 0.658294 0.969656 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5887(3) 0.64341(13) 1.02806(16) 0.0339(8) Uani 1 1 d . . . . .
H28 H 0.649746 0.643880 1.063588 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4665(4) 0.63402(16) 1.03165(15) 0.0404(9) Uani 1 1 d . . . . .
H29 H 0.443470 0.627463 1.069773 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3762(3) 0.63405(15) 0.97966(15) 0.0335(8) Uani 1 1 d . . . . .
H30 H 0.292014 0.627942 0.982715 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2008(3) 0.67649(11) 0.87401(12) 0.0198(6) Uani 1 1 d . . . . .
C32 C 0.0894(3) 0.65557(12) 0.88169(14) 0.0247(6) Uani 1 1 d . . . . .
H32 H 0.080584 0.620481 0.881074 0.030 Uiso 1 1 calc R U . . .
C33 C -0.0101(3) 0.68532(13) 0.89034(15) 0.0288(7) Uani 1 1 d . . . . .
H33 H -0.086733 0.670455 0.894781 0.035 Uiso 1 1 calc R U . . .
C34 C 0.0021(3) 0.73636(13) 0.89248(16) 0.0307(7) Uani 1 1 d . . . . .
H34 H -0.064606 0.756624 0.900068 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1128(3) 0.75772(13) 0.88342(18) 0.0354(8) Uani 1 1 d . . . . .
H35 H 0.121163 0.792826 0.883575 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2114(3) 0.72804(13) 0.87413(16) 0.0298(7) Uani 1 1 d . . . . .
H36 H 0.286737 0.742983 0.867801 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3190(3) 0.73381(11) 0.64976(12) 0.0165(5) Uani 1 1 d . . . . .
C38 C 0.3326(3) 0.72196(11) 0.59044(12) 0.0176(6) Uani 1 1 d . . . . .
C39 C 0.3853(3) 0.75776(12) 0.55791(13) 0.0224(6) Uani 1 1 d . . . . .
H39 H 0.399162 0.750047 0.518360 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4181(3) 0.80431(12) 0.58168(14) 0.0259(7) Uani 1 1 d . . . . .
C41 C 0.4042(3) 0.81425(12) 0.64076(14) 0.0257(7) Uani 1 1 d . . . . .
H41 H 0.427642 0.845923 0.657504 0.031 Uiso 1 1 calc R U . . .
C42 C 0.3568(3) 0.77918(11) 0.67612(13) 0.0194(6) Uani 1 1 d . . . . .
C43 C 0.2931(3) 0.67147(11) 0.56295(12) 0.0185(6) Uani 1 1 d . . . . .
H43 H 0.290070 0.648398 0.597516 0.022 Uiso 1 1 calc R U . . .
C44 C 0.1623(3) 0.67283(11) 0.52608(13) 0.0200(6) Uani 1 1 d . . . . .
C45 C 0.0772(3) 0.63709(12) 0.53697(14) 0.0247(6) Uani 1 1 d . . . . .
H45 H 0.101611 0.612520 0.566961 0.030 Uiso 1 1 calc R U . . .
C46 C -0.0437(3) 0.63674(14) 0.50449(15) 0.0308(7) Uani 1 1 d . . . . .
H46 H -0.100800 0.611985 0.512236 0.037 Uiso 1 1 calc R U . . .
C47 C -0.0794(3) 0.67236(14) 0.46136(15) 0.0315(8) Uani 1 1 d . . . . .
H47 H -0.161965 0.672831 0.439752 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0054(3) 0.70762(16) 0.44947(18) 0.0427(10) Uani 1 1 d . . . . .
H48 H -0.018624 0.731659 0.418778 0.051 Uiso 1 1 calc R U . . .
C49 C 0.1249(3) 0.70811(14) 0.48200(16) 0.0329(8) Uani 1 1 d . . . . .
H49 H 0.181621 0.732898 0.473966 0.039 Uiso 1 1 calc R U . . .
C50 C 0.3926(3) 0.65116(11) 0.52918(13) 0.0204(6) Uani 1 1 d . . . . .
C51 C 0.3737(3) 0.64171(12) 0.46772(14) 0.0255(7) Uani 1 1 d . . . . .
H51 H 0.294613 0.647539 0.443884 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4708(3) 0.62359(13) 0.44070(16) 0.0319(8) Uani 1 1 d . . . . .
H52 H 0.457226 0.617295 0.398502 0.038 Uiso 1 1 calc R U . . .
C53 C 0.5856(3) 0.61480(14) 0.47456(18) 0.0377(9) Uani 1 1 d . . . . .
H53 H 0.651383 0.602912 0.455827 0.045 Uiso 1 1 calc R U . . .
C54 C 0.6046(4) 0.62339(17) 0.53616(18) 0.0433(10) Uani 1 1 d . . . . .
H54 H 0.683234 0.616810 0.560032 0.052 Uiso 1 1 calc R U . . .
C55 C 0.5091(3) 0.64154(15) 0.56279(16) 0.0348(8) Uani 1 1 d . . . . .
H55 H 0.523239 0.647602 0.605039 0.042 Uiso 1 1 calc R U . . .
C56 C 0.4726(4) 0.84346(14) 0.54584(16) 0.0374(9) Uani 1 1 d . . . . .
H56A H 0.495974 0.828308 0.509771 0.056 Uiso 1 1 calc R U . . .
H56B H 0.546162 0.857923 0.570762 0.056 Uiso 1 1 calc R U . . .
H56C H 0.410948 0.869543 0.533735 0.056 Uiso 1 1 calc R U . . .
C57 C 0.3572(3) 0.79031(11) 0.74298(13) 0.0208(6) Uani 1 1 d . . . . .
H57 H 0.331654 0.758941 0.761251 0.025 Uiso 1 1 calc R U . . .
C58 C 0.2627(3) 0.82976(11) 0.75298(14) 0.0231(6) Uani 1 1 d . . . . .
C59 C 0.1536(3) 0.83564(12) 0.71175(15) 0.0307(7) Uani 1 1 d . . . . .
H59 H 0.142412 0.817678 0.674852 0.037 Uiso 1 1 calc R U . . .
C60 C 0.0604(4) 0.86747(15) 0.72370(17) 0.0391(9) Uani 1 1 d . . . . .
H60 H -0.014522 0.870346 0.695517 0.047 Uiso 1 1 calc R U . . .
C61 C 0.0766(3) 0.89481(13) 0.77632(17) 0.0340(8) Uani 1 1 d . . . . .
H61 H 0.013713 0.917006 0.784055 0.041 Uiso 1 1 calc R U . . .
C62 C 0.1841(3) 0.88981(13) 0.81752(15) 0.0303(7) Uani 1 1 d . . . . .
H62 H 0.195263 0.908537 0.853858 0.036 Uiso 1 1 calc R U . . .
C63 C 0.2768(3) 0.85736(12) 0.80624(14) 0.0258(7) Uani 1 1 d . . . . .
H63 H 0.350520 0.854022 0.835166 0.031 Uiso 1 1 calc R U . . .
C64 C 0.4918(3) 0.79996(12) 0.77220(13) 0.0224(6) Uani 1 1 d . . . . .
C65 C 0.5461(3) 0.84690(12) 0.77531(13) 0.0237(6) Uani 1 1 d . . . . .
H65 H 0.496490 0.875266 0.763236 0.028 Uiso 1 1 calc R U . . .
C66 C 0.6720(3) 0.85244(12) 0.79587(14) 0.0279(7) Uani 1 1 d . . . . .
H66 H 0.707954 0.884626 0.797723 0.033 Uiso 1 1 calc R U . . .
C67 C 0.7459(3) 0.81170(13) 0.81372(15) 0.0319(7) Uani 1 1 d . . . . .
H67 H 0.832363 0.815810 0.827376 0.038 Uiso 1 1 calc R U . . .
C68 C 0.6931(3) 0.76468(13) 0.81158(16) 0.0336(8) Uani 1 1 d . . . . .
H68 H 0.742750 0.736425 0.824162 0.040 Uiso 1 1 calc R U . . .
C69 C 0.5671(3) 0.75952(12) 0.79086(14) 0.0273(7) Uani 1 1 d . . . . .
H69 H 0.531141 0.727343 0.789403 0.033 Uiso 1 1 calc R U . . .
C70 C 0.8165(3) 0.56098(13) 0.79790(16) 0.0303(7) Uani 1 1 d . . . . .
H70A H 0.825411 0.540302 0.762475 0.036 Uiso 1 1 calc R U . . .
H70B H 0.901269 0.569746 0.818202 0.036 Uiso 1 1 calc R U . . .
C71 C 0.7586(3) 0.52856(15) 0.84127(18) 0.0374(9) Uani 1 1 d . . . . .
C72 C 0.6241(3) 0.53787(15) 0.8512(2) 0.0432(10) Uani 1 1 d . . . . .
H72A H 0.563313 0.525779 0.816533 0.052 Uiso 0.539(3) 1 calc R U P A 1
H72B H 0.609280 0.573609 0.857452 0.052 Uiso 0.539(3) 1 calc R U P A 1
H72C H 0.567396 0.543797 0.812623 0.052 Uiso 0.461(3) 1 calc R U P A 2
H72D H 0.619293 0.566194 0.878810 0.052 Uiso 0.461(3) 1 calc R U P A 2
C73B C 0.5954(8) 0.4875(4) 0.8806(5) 0.0413(15) Uani 0.461(3) 1 d . . P A 2
H73A H 0.556600 0.493012 0.916702 0.050 Uiso 0.461(3) 1 calc R U P A 2
H73B H 0.539799 0.466561 0.851472 0.050 Uiso 0.461(3) 1 calc R U P A 2
C74B C 0.722(2) 0.4637(8) 0.8976(8) 0.035(3) Uani 0.461(3) 1 d . . P A 2
H74B H 0.720886 0.427571 0.907822 0.041 Uiso 0.461(3) 1 calc R U P A 2
C75B C 0.7967(11) 0.4967(4) 0.9471(5) 0.063(2) Uani 0.461(3) 1 d . . P A 2
H75A H 0.873766 0.480189 0.966901 0.076 Uiso 0.461(3) 1 calc R U P A 2
H75B H 0.746691 0.506349 0.978027 0.076 Uiso 0.461(3) 1 calc R U P A 2
C76B C 0.8252(11) 0.5427(5) 0.9082(5) 0.0539(19) Uani 0.461(3) 1 d . . P A 2
C77B C 0.7876(8) 0.4763(3) 0.8440(4) 0.0340(11) Uani 0.461(3) 1 d . . P A 2
C78B C 0.9194(10) 0.4598(4) 0.8467(6) 0.060(2) Uani 0.461(3) 1 d . . P A 2
H78A H 0.948300 0.469641 0.809456 0.091 Uiso 0.461(3) 1 calc R U P A 2
H78B H 0.924160 0.423612 0.850947 0.091 Uiso 0.461(3) 1 calc R U P A 2
H78C H 0.971756 0.475369 0.881362 0.091 Uiso 0.461(3) 1 calc R U P A 2
C79B C 0.7153(10) 0.4551(4) 0.7859(6) 0.0444(15) Uani 0.461(3) 1 d . . P A 2
H79A H 0.627820 0.464503 0.782370 0.067 Uiso 0.461(3) 1 calc R U P A 2
H79B H 0.722522 0.418869 0.786562 0.067 Uiso 0.461(3) 1 calc R U P A 2
H79C H 0.748756 0.468362 0.751425 0.067 Uiso 0.461(3) 1 calc R U P A 2
O4A O 0.7050(7) 0.4620(3) 0.7570(3) 0.0626(15) Uani 0.539(3) 1 d . . P A 1
O5 O 0.9162(2) 0.77771(10) 0.63468(12) 0.0394(6) Uani 1 1 d D . . . .
C80 C 0.8317(4) 0.77069(19) 0.6767(2) 0.0556(12) Uani 1 1 d D . . . .
H80A H 0.808766 0.803085 0.692424 0.067 Uiso 1 1 calc R U . . .
H80B H 0.870526 0.749947 0.711116 0.067 Uiso 1 1 calc R U . . .
C81 C 0.7198(5) 0.7455(3) 0.6428(3) 0.104(3) Uani 1 1 d D . . . .
H81A H 0.642800 0.760317 0.652465 0.125 Uiso 0.795(12) 1 calc R U P B 1
H81B H 0.720680 0.709541 0.652140 0.125 Uiso 0.795(12) 1 calc R U P B 1
H81C H 0.660076 0.769496 0.620811 0.125 Uiso 0.205(12) 1 calc R U P B 2
H81D H 0.677675 0.724825 0.669610 0.125 Uiso 0.205(12) 1 calc R U P B 2
C82B C 0.7803(16) 0.7140(5) 0.6001(8) 0.062(9) Uani 0.205(12) 1 d D . P B 2
H82A H 0.825443 0.685427 0.620991 0.074 Uiso 0.205(12) 1 calc R U P B 2
H82B H 0.719160 0.701996 0.565493 0.074 Uiso 0.205(12) 1 calc R U P B 2
C83 C 0.8671(4) 0.75127(16) 0.58077(19) 0.0496(10) Uani 1 1 d D . . . .
H83A H 0.895157 0.716280 0.583432 0.060 Uiso 0.795(12) 1 calc R U P B 1
H83B H 0.893367 0.766889 0.545132 0.060 Uiso 0.795(12) 1 calc R U P B 1
H83C H 0.934155 0.734566 0.563903 0.060 Uiso 0.205(12) 1 calc R U P B 2
H83D H 0.822337 0.774005 0.549915 0.060 Uiso 0.205(12) 1 calc R U P B 2
C73A C 0.6159(7) 0.5065(3) 0.9110(4) 0.0413(15) Uani 0.539(3) 1 d . . P A 1
H73C H 0.619209 0.528199 0.946781 0.050 Uiso 0.539(3) 1 calc R U P A 1
H73D H 0.539783 0.485957 0.906209 0.050 Uiso 0.539(3) 1 calc R U P A 1
C74A C 0.7326(18) 0.4743(6) 0.9153(6) 0.035(3) Uani 0.539(3) 1 d . . P A 1
H74A H 0.757377 0.457329 0.955067 0.041 Uiso 0.539(3) 1 calc R U P A 1
C75A C 0.7076(9) 0.4394(4) 0.8617(4) 0.063(2) Uani 0.539(3) 1 d . . P A 1
H75C H 0.767800 0.411656 0.865669 0.076 Uiso 0.539(3) 1 calc R U P A 1
H75D H 0.622303 0.425911 0.855906 0.076 Uiso 0.539(3) 1 calc R U P A 1
C76A C 0.7252(10) 0.4740(4) 0.8115(4) 0.0539(19) Uani 0.539(3) 1 d . . P A 1
C77A C 0.8307(6) 0.5110(3) 0.8989(3) 0.0340(11) Uani 0.539(3) 1 d . . P A 1
C78A C 0.9512(7) 0.4841(3) 0.8911(4) 0.0444(15) Uani 0.539(3) 1 d . . P A 1
H78D H 0.932192 0.458145 0.860345 0.067 Uiso 0.539(3) 1 calc R U P A 1
H78E H 0.988625 0.468938 0.929587 0.067 Uiso 0.539(3) 1 calc R U P A 1
H78F H 1.009296 0.507943 0.878530 0.067 Uiso 0.539(3) 1 calc R U P A 1
C79A C 0.8570(10) 0.5523(4) 0.9421(6) 0.060(2) Uani 0.539(3) 1 d . . P A 1
H79D H 0.939995 0.565421 0.940961 0.091 Uiso 0.539(3) 1 calc R U P A 1
H79E H 0.853027 0.540223 0.982885 0.091 Uiso 0.539(3) 1 calc R U P A 1
H79F H 0.795376 0.578571 0.931286 0.091 Uiso 0.539(3) 1 calc R U P A 1
C82A C 0.7304(5) 0.7543(3) 0.5767(3) 0.073(3) Uani 0.795(12) 1 d D . P B 1
H82C H 0.687166 0.728272 0.550006 0.087 Uiso 0.795(12) 1 calc R U P B 1
H82D H 0.698086 0.787352 0.562532 0.087 Uiso 0.795(12) 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.874(2) . ?
Cu1 C1 1.882(3) . ?
S1 O1 1.489(2) . ?
S1 O2 1.443(2) . ?
S1 O3 1.442(2) . ?
S1 C70 1.781(3) . ?
O4B C76B 1.192(14) . ?
N1 C1 1.355(3) . ?
N1 C2 1.387(3) . ?
N1 C4 1.441(3) . ?
N2 C1 1.356(4) . ?
N2 C3 1.393(3) . ?
N2 C37 1.449(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.344(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 C9 1.403(4) . ?
C5 C6 1.394(4) . ?
C5 C10 1.527(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C7 C8 1.397(4) . ?
C7 C23 1.512(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 C24 1.530(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.528(4) . ?
C10 C17 1.529(4) . ?
C11 C12 1.392(4) . ?
C11 C16 1.396(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 C22 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.529(4) . ?
C24 C31 1.524(4) . ?
C25 C26 1.384(4) . ?
C25 C30 1.385(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 C36 1.393(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(4) . ?
C37 C42 1.390(4) . ?
C38 C39 1.394(4) . ?
C38 C43 1.525(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C40 C41 1.389(4) . ?
C40 C56 1.510(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(4) . ?
C42 C57 1.532(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.528(4) . ?
C43 C50 1.531(4) . ?
C44 C45 1.390(4) . ?
C44 C49 1.384(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(4) . ?
C50 C55 1.391(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.399(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(5) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.526(4) . ?
C57 C64 1.530(4) . ?
C58 C59 1.390(5) . ?
C58 C63 1.395(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.374(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.396(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(4) . ?
C64 C69 1.387(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(5) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.525(5) . ?
C71 C72 1.547(5) . ?
C71 C76B 1.602(11) . ?
C71 C77B 1.442(9) . ?
C71 C76A 1.629(11) . ?
C71 C77A 1.475(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C72 C73B 1.565(10) . ?
C72 C73A 1.604(9) . ?
C73B H73A 0.9900 . ?
C73B H73B 0.9900 . ?
C73B C74B 1.52(3) . ?
C74B H74B 1.0000 . ?
C74B C75B 1.546(14) . ?
C74B C77B 1.54(2) . ?
C75B H75A 0.9900 . ?
C75B H75B 0.9900 . ?
C75B C76B 1.578(16) . ?
C77B C78B 1.500(13) . ?
C77B C79B 1.517(15) . ?
C78B H78A 0.9800 . ?
C78B H78B 0.9800 . ?
C78B H78C 0.9800 . ?
C79B H79A 0.9800 . ?
C79B H79B 0.9800 . ?
C79B H79C 0.9800 . ?
O4A C76A 1.251(11) . ?
O5 C80 1.442(4) . ?
O5 C83 1.429(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.491(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C81 C82B 1.515(9) . ?
C81 C82A 1.528(7) . ?
C82B H82A 0.9900 . ?
C82B H82B 0.9900 . ?
C82B C83 1.495(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 H83C 0.9900 . ?
C83 H83D 0.9900 . ?
C83 C82A 1.485(6) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.53(2) . ?
C74A H74A 1.0000 . ?
C74A C75A 1.517(13) . ?
C74A C77A 1.55(2) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.500(13) . ?
C77A C78A 1.541(10) . ?
C77A C79A 1.471(14) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 C1 175.02(12) . . ?
O1 S1 C70 104.39(16) . . ?
O2 S1 O1 110.95(14) . . ?
O2 S1 C70 105.17(15) . . ?
O3 S1 O1 111.52(14) . . ?
O3 S1 O2 115.66(15) . . ?
O3 S1 C70 108.28(16) . . ?
S1 O1 Cu1 125.11(14) . . ?
C1 N1 C2 111.7(2) . . ?
C1 N1 C4 123.6(2) . . ?
C2 N1 C4 124.5(2) . . ?
C1 N2 C3 111.1(2) . . ?
C1 N2 C37 126.2(2) . . ?
C3 N2 C37 122.7(2) . . ?
N1 C1 Cu1 124.7(2) . . ?
N1 C1 N2 104.0(2) . . ?
N2 C1 Cu1 131.3(2) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.4(2) . . ?
C3 C2 H2 126.8 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N1 118.5(2) . . ?
C5 C4 C9 122.6(3) . . ?
C9 C4 N1 118.9(2) . . ?
C4 C5 C10 120.6(2) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C10 121.5(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 C23 120.3(3) . . ?
C8 C7 C23 120.7(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C24 119.0(2) . . ?
C8 C9 C4 117.4(3) . . ?
C8 C9 C24 123.6(3) . . ?
C5 C10 H10 105.7 . . ?
C5 C10 C11 112.3(2) . . ?
C5 C10 C17 112.9(2) . . ?
C11 C10 H10 105.7 . . ?
C11 C10 C17 113.7(2) . . ?
C17 C10 H10 105.7 . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 C16 118.0(3) . . ?
C16 C11 C10 119.6(3) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C10 122.8(3) . . ?
C18 C17 C22 118.5(3) . . ?
C22 C17 C10 118.7(3) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 105.9 . . ?
C25 C24 C9 114.3(2) . . ?
C25 C24 H24 105.9 . . ?
C31 C24 C9 112.6(2) . . ?
C31 C24 H24 105.9 . . ?
C31 C24 C25 111.4(2) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 C30 118.1(3) . . ?
C30 C25 C24 123.0(3) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.5(3) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C24 122.9(3) . . ?
C32 C31 C36 118.8(3) . . ?
C36 C31 C24 118.3(3) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 N2 119.2(2) . . ?
C42 C37 N2 118.5(2) . . ?
C42 C37 C38 122.2(3) . . ?
C37 C38 C43 121.3(2) . . ?
C39 C38 C37 117.5(3) . . ?
C39 C38 C43 121.2(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(3) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 118.7(3) . . ?
C39 C40 C56 121.7(3) . . ?
C41 C40 C56 119.6(3) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 117.8(3) . . ?
C37 C42 C57 122.8(3) . . ?
C41 C42 C57 119.3(3) . . ?
C38 C43 H43 106.5 . . ?
C38 C43 C44 111.9(2) . . ?
C38 C43 C50 110.1(2) . . ?
C44 C43 H43 106.5 . . ?
C44 C43 C50 114.8(2) . . ?
C50 C43 H43 106.5 . . ?
C45 C44 C43 118.8(3) . . ?
C49 C44 C43 122.7(3) . . ?
C49 C44 C45 118.5(3) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 120.6(3) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C43 124.2(3) . . ?
C51 C50 C55 118.3(3) . . ?
C55 C50 C43 117.4(3) . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.1(3) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 H55 119.3 . . ?
C54 C55 C50 121.5(3) . . ?
C54 C55 H55 119.3 . . ?
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 106.5 . . ?
C58 C57 C42 113.1(2) . . ?
C58 C57 H57 106.5 . . ?
C58 C57 C64 116.5(2) . . ?
C64 C57 C42 107.2(2) . . ?
C64 C57 H57 106.5 . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 C63 117.9(3) . . ?
C63 C58 C57 121.2(3) . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.0(3) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.7(3) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 C62 120.8(3) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C57 123.2(3) . . ?
C69 C64 C57 118.4(3) . . ?
C69 C64 C65 118.1(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(3) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.8(3) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.4 . . ?
C69 C68 C67 119.2(3) . . ?
C69 C68 H68 120.4 . . ?
C64 C69 H69 119.0 . . ?
C68 C69 C64 121.9(3) . . ?
C68 C69 H69 119.0 . . ?
S1 C70 H70A 107.5 . . ?
S1 C70 H70B 107.5 . . ?
H70A C70 H70B 107.0 . . ?
C71 C70 S1 119.3(2) . . ?
C71 C70 H70A 107.5 . . ?
C71 C70 H70B 107.5 . . ?
C70 C71 C72 120.6(3) . . ?
C70 C71 C76B 107.0(5) . . ?
C70 C71 C76A 110.0(4) . . ?
C72 C71 C76B 96.7(5) . . ?
C72 C71 C76A 93.0(5) . . ?
C77B C71 C70 118.2(4) . . ?
C77B C71 C72 111.1(4) . . ?
C77B C71 C76B 97.6(7) . . ?
C77A C71 C70 121.8(4) . . ?
C77A C71 C72 107.7(4) . . ?
C77A C71 C76A 96.9(5) . . ?
C71 C72 H72A 111.1 . . ?
C71 C72 H72B 111.1 . . ?
C71 C72 H72C 111.6 . . ?
C71 C72 H72D 111.6 . . ?
C71 C72 C73B 100.6(4) . . ?
C71 C72 C73A 103.1(4) . . ?
H72A C72 H72B 109.1 . . ?
H72C C72 H72D 109.4 . . ?
C73B C72 H72C 111.6 . . ?
C73B C72 H72D 111.6 . . ?
C73A C72 H72A 111.1 . . ?
C73A C72 H72B 111.1 . . ?
C72 C73B H73A 111.1 . . ?
C72 C73B H73B 111.1 . . ?
H73A C73B H73B 109.0 . . ?
C74B C73B C72 103.4(10) . . ?
C74B C73B H73A 111.1 . . ?
C74B C73B H73B 111.1 . . ?
C73B C74B H74B 114.9 . . ?
C73B C74B C75B 106.6(14) . . ?
C73B C74B C77B 103.7(14) . . ?
C75B C74B H74B 114.9 . . ?
C77B C74B H74B 114.9 . . ?
C77B C74B C75B 100.2(14) . . ?
C74B C75B H75A 111.7 . . ?
C74B C75B H75B 111.7 . . ?
C74B C75B C76B 100.6(12) . . ?
H75A C75B H75B 109.4 . . ?
C76B C75B H75A 111.7 . . ?
C76B C75B H75B 111.7 . . ?
O4B C76B C71 134.3(10) . . ?
O4B C76B C75B 122.0(11) . . ?
C75B C76B C71 103.4(8) . . ?
C71 C77B C74B 96.9(10) . . ?
C71 C77B C78B 119.6(7) . . ?
C71 C77B C79B 104.6(7) . . ?
C78B C77B C74B 118.3(11) . . ?
C78B C77B C79B 106.3(8) . . ?
C79B C77B C74B 110.2(9) . . ?
C77B C78B H78A 109.5 . . ?
C77B C78B H78B 109.5 . . ?
C77B C78B H78C 109.5 . . ?
H78A C78B H78B 109.5 . . ?
H78A C78B H78C 109.5 . . ?
H78B C78B H78C 109.5 . . ?
C77B C79B H79A 109.5 . . ?
C77B C79B H79B 109.5 . . ?
C77B C79B H79C 109.5 . . ?
H79A C79B H79B 109.5 . . ?
H79A C79B H79C 109.5 . . ?
H79B C79B H79C 109.5 . . ?
C83 O5 C80 107.4(3) . . ?
O5 C80 H80A 110.4 . . ?
O5 C80 H80B 110.4 . . ?
O5 C80 C81 106.7(4) . . ?
H80A C80 H80B 108.6 . . ?
C81 C80 H80A 110.4 . . ?
C81 C80 H80B 110.4 . . ?
C80 C81 H81A 111.1 . . ?
C80 C81 H81B 111.1 . . ?
C80 C81 H81C 111.8 . . ?
C80 C81 H81D 111.8 . . ?
C80 C81 C82B 99.7(7) . . ?
C80 C81 C82A 103.5(4) . . ?
H81A C81 H81B 109.0 . . ?
H81C C81 H81D 109.6 . . ?
C82B C81 H81C 111.8 . . ?
C82B C81 H81D 111.8 . . ?
C82A C81 H81A 111.1 . . ?
C82A C81 H81B 111.1 . . ?
C81 C82B H82A 111.7 . . ?
C81 C82B H82B 111.7 . . ?
H82A C82B H82B 109.5 . . ?
C83 C82B C81 100.2(7) . . ?
C83 C82B H82A 111.7 . . ?
C83 C82B H82B 111.7 . . ?
O5 C83 C82B 104.7(6) . . ?
O5 C83 H83A 110.8 . . ?
O5 C83 H83B 110.8 . . ?
O5 C83 H83C 110.8 . . ?
O5 C83 H83D 110.8 . . ?
O5 C83 C82A 104.7(4) . . ?
C82B C83 H83C 110.8 . . ?
C82B C83 H83D 110.8 . . ?
H83A C83 H83B 108.9 . . ?
H83C C83 H83D 108.9 . . ?
C82A C83 H83A 110.8 . . ?
C82A C83 H83B 110.8 . . ?
C72 C73A H73C 111.6 . . ?
C72 C73A H73D 111.6 . . ?
H73C C73A H73D 109.4 . . ?
C74A C73A C72 100.7(8) . . ?
C74A C73A H73C 111.6 . . ?
C74A C73A H73D 111.6 . . ?
C73A C74A H74A 114.3 . . ?
C73A C74A C77A 103.2(12) . . ?
C75A C74A C73A 105.4(11) . . ?
C75A C74A H74A 114.3 . . ?
C75A C74A C77A 104.1(12) . . ?
C77A C74A H74A 114.3 . . ?
C74A C75A H75C 111.7 . . ?
C74A C75A H75D 111.7 . . ?
H75C C75A H75D 109.4 . . ?
C76A C75A C74A 100.5(11) . . ?
C76A C75A H75C 111.7 . . ?
C76A C75A H75D 111.7 . . ?
O4A C76A C71 128.8(8) . . ?
O4A C76A C75A 123.4(10) . . ?
C75A C76A C71 107.5(7) . . ?
C71 C77A C74A 97.1(8) . . ?
C71 C77A C78A 113.0(6) . . ?
C78A C77A C74A 111.6(9) . . ?
C79A C77A C71 110.7(7) . . ?
C79A C77A C74A 112.9(7) . . ?
C79A C77A C78A 110.9(7) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C79A H79D 109.5 . . ?
C77A C79A H79E 109.5 . . ?
C77A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C81 C82A H82C 111.8 . . ?
C81 C82A H82D 111.8 . . ?
C83 C82A C81 100.1(4) . . ?
C83 C82A H82C 111.8 . . ?
C83 C82A H82D 111.8 . . ?
H82C C82A H82D 109.5 . . ?

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
S1 C70 C71 C72 12.5(5) . . . . ?
S1 C70 C71 C76B -96.3(6) . . . . ?
S1 C70 C71 C77B 155.0(5) . . . . ?
S1 C70 C71 C76A 118.9(5) . . . . ?
S1 C70 C71 C77A -129.0(5) . . . . ?
O1 S1 C70 C71 -68.8(3) . . . . ?
O2 S1 O1 Cu1 -103.75(19) . . . . ?
O2 S1 C70 C71 174.3(3) . . . . ?
O3 S1 O1 Cu1 26.8(2) . . . . ?
O3 S1 C70 C71 50.1(3) . . . . ?
N1 C2 C3 N2 -0.4(3) . . . . ?
N1 C4 C5 C6 -179.0(2) . . . . ?
N1 C4 C5 C10 6.0(4) . . . . ?
N1 C4 C9 C8 179.6(2) . . . . ?
N1 C4 C9 C24 0.2(4) . . . . ?
N2 C37 C38 C39 176.4(3) . . . . ?
N2 C37 C38 C43 -4.6(4) . . . . ?
N2 C37 C42 C41 -173.9(3) . . . . ?
N2 C37 C42 C57 10.8(4) . . . . ?
C1 N1 C2 C3 0.0(3) . . . . ?
C1 N1 C4 C5 -92.7(3) . . . . ?
C1 N1 C4 C9 87.3(3) . . . . ?
C1 N2 C3 C2 0.7(3) . . . . ?
C1 N2 C37 C38 82.3(3) . . . . ?
C1 N2 C37 C42 -100.8(3) . . . . ?
C2 N1 C1 Cu1 -178.31(19) . . . . ?
C2 N1 C1 N2 0.4(3) . . . . ?
C2 N1 C4 C5 82.6(3) . . . . ?
C2 N1 C4 C9 -97.4(3) . . . . ?
C3 N2 C1 Cu1 177.9(2) . . . . ?
C3 N2 C1 N1 -0.6(3) . . . . ?
C3 N2 C37 C38 -98.7(3) . . . . ?
C3 N2 C37 C42 78.2(3) . . . . ?
C4 N1 C1 Cu1 -2.5(4) . . . . ?
C4 N1 C1 N2 176.2(2) . . . . ?
C4 N1 C2 C3 -175.8(2) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C4 C5 C10 C11 99.1(3) . . . . ?
C4 C5 C10 C17 -130.8(3) . . . . ?
C4 C9 C24 C25 -156.2(2) . . . . ?
C4 C9 C24 C31 75.3(3) . . . . ?
C5 C4 C9 C8 -0.4(4) . . . . ?
C5 C4 C9 C24 -179.8(2) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C5 C6 C7 C23 -179.1(3) . . . . ?
C5 C10 C11 C12 -9.7(4) . . . . ?
C5 C10 C11 C16 174.3(3) . . . . ?
C5 C10 C17 C18 -94.9(3) . . . . ?
C5 C10 C17 C22 86.7(3) . . . . ?
C6 C5 C10 C11 -75.7(3) . . . . ?
C6 C5 C10 C17 54.4(3) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 C24 178.9(3) . . . . ?
C8 C9 C24 C25 24.5(4) . . . . ?
C8 C9 C24 C31 -104.0(3) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
C9 C4 C5 C10 -174.0(2) . . . . ?
C9 C24 C25 C26 98.5(3) . . . . ?
C9 C24 C25 C30 -84.5(4) . . . . ?
C9 C24 C31 C32 28.0(4) . . . . ?
C9 C24 C31 C36 -152.0(3) . . . . ?
C10 C5 C6 C7 174.2(3) . . . . ?
C10 C11 C12 C13 -175.6(3) . . . . ?
C10 C11 C16 C15 175.5(3) . . . . ?
C10 C17 C18 C19 -178.3(3) . . . . ?
C10 C17 C22 C21 179.1(3) . . . . ?
C11 C10 C17 C18 34.6(4) . . . . ?
C11 C10 C17 C22 -143.8(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C12 C11 C16 C15 -0.6(5) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C16 C11 C12 C13 0.4(4) . . . . ?
C17 C10 C11 C12 -139.4(3) . . . . ?
C17 C10 C11 C16 44.6(4) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C18 C17 C22 C21 0.6(5) . . . . ?
C18 C19 C20 C21 0.7(5) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C17 -0.7(5) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
C23 C7 C8 C9 179.7(3) . . . . ?
C24 C25 C26 C27 177.1(3) . . . . ?
C24 C25 C30 C29 -177.3(3) . . . . ?
C24 C31 C32 C33 179.0(3) . . . . ?
C24 C31 C36 C35 -178.2(3) . . . . ?
C25 C24 C31 C32 -102.0(3) . . . . ?
C25 C24 C31 C36 77.9(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C27 C28 C29 C30 -1.0(6) . . . . ?
C28 C29 C30 C25 0.8(6) . . . . ?
C30 C25 C26 C27 -0.1(5) . . . . ?
C31 C24 C25 C26 -132.4(3) . . . . ?
C31 C24 C25 C30 44.6(4) . . . . ?
C31 C32 C33 C34 -1.2(5) . . . . ?
C32 C31 C36 C35 1.7(5) . . . . ?
C32 C33 C34 C35 2.7(5) . . . . ?
C33 C34 C35 C36 -1.9(6) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C36 C31 C32 C33 -1.0(5) . . . . ?
C37 N2 C1 Cu1 -3.0(4) . . . . ?
C37 N2 C1 N1 178.5(2) . . . . ?
C37 N2 C3 C2 -178.5(2) . . . . ?
C37 C38 C39 C40 -3.0(5) . . . . ?
C37 C38 C43 C44 95.5(3) . . . . ?
C37 C38 C43 C50 -135.6(3) . . . . ?
C37 C42 C57 C58 -113.1(3) . . . . ?
C37 C42 C57 C64 117.2(3) . . . . ?
C38 C37 C42 C41 2.9(4) . . . . ?
C38 C37 C42 C57 -172.4(3) . . . . ?
C38 C39 C40 C41 3.6(5) . . . . ?
C38 C39 C40 C56 -178.6(3) . . . . ?
C38 C43 C44 C45 -129.6(3) . . . . ?
C38 C43 C44 C49 50.6(4) . . . . ?
C38 C43 C50 C51 -117.5(3) . . . . ?
C38 C43 C50 C55 62.7(4) . . . . ?
C39 C38 C43 C44 -85.6(3) . . . . ?
C39 C38 C43 C50 43.3(4) . . . . ?
C39 C40 C41 C42 -0.9(5) . . . . ?
C40 C41 C42 C37 -2.3(5) . . . . ?
C40 C41 C42 C57 173.2(3) . . . . ?
C41 C42 C57 C58 71.7(4) . . . . ?
C41 C42 C57 C64 -58.1(4) . . . . ?
C42 C37 C38 C39 -0.4(4) . . . . ?
C42 C37 C38 C43 178.6(3) . . . . ?
C42 C57 C58 C59 29.5(4) . . . . ?
C42 C57 C58 C63 -157.0(3) . . . . ?
C42 C57 C64 C65 89.6(3) . . . . ?
C42 C57 C64 C69 -83.5(3) . . . . ?
C43 C38 C39 C40 178.0(3) . . . . ?
C43 C44 C45 C46 179.9(3) . . . . ?
C43 C44 C49 C48 179.6(3) . . . . ?
C43 C50 C51 C52 179.4(3) . . . . ?
C43 C50 C55 C54 -179.7(3) . . . . ?
C44 C43 C50 C51 9.8(4) . . . . ?
C44 C43 C50 C55 -170.0(3) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C44 C49 C48 -0.2(5) . . . . ?
C45 C46 C47 C48 1.4(5) . . . . ?
C46 C47 C48 C49 -1.9(6) . . . . ?
C47 C48 C49 C44 1.3(6) . . . . ?
C49 C44 C45 C46 -0.3(5) . . . . ?
C50 C43 C44 C45 104.0(3) . . . . ?
C50 C43 C44 C49 -75.8(4) . . . . ?
C50 C51 C52 C53 0.2(5) . . . . ?
C51 C50 C55 C54 0.5(5) . . . . ?
C51 C52 C53 C54 0.8(6) . . . . ?
C52 C53 C54 C55 -1.2(6) . . . . ?
C53 C54 C55 C50 0.6(6) . . . . ?
C55 C50 C51 C52 -0.9(5) . . . . ?
C56 C40 C41 C42 -178.7(3) . . . . ?
C57 C58 C59 C60 172.6(3) . . . . ?
C57 C58 C63 C62 -173.6(3) . . . . ?
C57 C64 C65 C66 -172.4(3) . . . . ?
C57 C64 C69 C68 172.8(3) . . . . ?
C58 C57 C64 C65 -38.2(4) . . . . ?
C58 C57 C64 C69 148.7(3) . . . . ?
C58 C59 C60 C61 1.7(6) . . . . ?
C59 C58 C63 C62 0.0(5) . . . . ?
C59 C60 C61 C62 -1.3(6) . . . . ?
C60 C61 C62 C63 0.2(5) . . . . ?
C61 C62 C63 C58 0.4(5) . . . . ?
C63 C58 C59 C60 -1.1(5) . . . . ?
C64 C57 C58 C59 154.4(3) . . . . ?
C64 C57 C58 C63 -32.1(4) . . . . ?
C64 C65 C66 C67 -0.1(5) . . . . ?
C65 C64 C69 C68 -0.7(5) . . . . ?
C65 C66 C67 C68 -0.7(5) . . . . ?
C66 C67 C68 C69 0.7(5) . . . . ?
C67 C68 C69 C64 -0.1(5) . . . . ?
C69 C64 C65 C66 0.7(4) . . . . ?
C70 S1 O1 Cu1 143.45(18) . . . . ?
C70 C71 C72 C73B 162.7(5) . . . . ?
C70 C71 C72 C73A -165.5(5) . . . . ?
C70 C71 C76B O4B 13.0(17) . . . . ?
C70 C71 C76B C75B -160.9(7) . . . . ?
C70 C71 C77B C74B 173.4(8) . . . . ?
C70 C71 C77B C78B 45.2(11) . . . . ?
C70 C71 C77B C79B -73.6(7) . . . . ?
C70 C71 C76A O4A -24.1(12) . . . . ?
C70 C71 C76A C75A 162.3(6) . . . . ?
C70 C71 C77A C74A -170.6(7) . . . . ?
C70 C71 C77A C78A -53.5(8) . . . . ?
C70 C71 C77A C79A 71.6(7) . . . . ?
C71 C72 C73B C74B 14.1(8) . . . . ?
C71 C72 C73A C74A -14.1(7) . . . . ?
C72 C71 C76B O4B -111.9(15) . . . . ?
C72 C71 C76B C75B 74.2(9) . . . . ?
C72 C71 C77B C74B -40.8(9) . . . . ?
C72 C71 C77B C78B -169.0(8) . . . . ?
C72 C71 C77B C79B 72.2(7) . . . . ?
C72 C71 C76A O4A 100.1(11) . . . . ?
C72 C71 C76A C75A -73.5(8) . . . . ?
C72 C71 C77A C74A 43.6(8) . . . . ?
C72 C71 C77A C78A 160.7(5) . . . . ?
C72 C71 C77A C79A -74.2(7) . . . . ?
C72 C73B C74B C75B 65.8(15) . . . . ?
C72 C73B C74B C77B -39.5(11) . . . . ?
C72 C73A C74A C75A -67.7(12) . . . . ?
C72 C73A C74A C77A 41.3(8) . . . . ?
C73B C74B C75B C76B -73.7(15) . . . . ?
C73B C74B C77B C71 48.7(10) . . . . ?
C73B C74B C77B C78B 177.8(9) . . . . ?
C73B C74B C77B C79B -59.6(13) . . . . ?
C74B C75B C76B O4B -173.9(15) . . . . ?
C74B C75B C76B C71 1.0(14) . . . . ?
C75B C74B C77B C71 -61.4(14) . . . . ?
C75B C74B C77B C78B 67.7(16) . . . . ?
C75B C74B C77B C79B -169.7(11) . . . . ?
C76B C71 C72 C73B -83.0(7) . . . . ?
C76B C71 C77B C74B 59.5(9) . . . . ?
C76B C71 C77B C78B -68.7(10) . . . . ?
C76B C71 C77B C79B 172.5(7) . . . . ?
C77B C71 C72 C73B 17.8(7) . . . . ?
C77B C71 C76B O4B 135.7(15) . . . . ?
C77B C71 C76B C75B -38.2(9) . . . . ?
C77B C74B C75B C76B 34.1(15) . . . . ?
O5 C80 C81 C82B 33.3(9) . . . . ?
O5 C80 C81 C82A -17.6(7) . . . . ?
O5 C83 C82A C81 -41.7(6) . . . . ?
C80 O5 C83 C82B -20.6(9) . . . . ?
C80 O5 C83 C82A 32.3(5) . . . . ?
C80 C81 C82B C83 -44.3(12) . . . . ?
C80 C81 C82A C83 35.7(7) . . . . ?
C81 C82B C83 O5 40.9(13) . . . . ?
C83 O5 C80 C81 -8.5(5) . . . . ?
C73A C74A C75A C76A 75.7(13) . . . . ?
C73A C74A C77A C71 -53.1(8) . . . . ?
C73A C74A C77A C78A -171.4(7) . . . . ?
C73A C74A C77A C79A 63.0(10) . . . . ?
C74A C75A C76A C71 -0.7(12) . . . . ?
C74A C75A C76A O4A -174.7(12) . . . . ?
C75A C74A C77A C71 56.8(12) . . . . ?
C75A C74A C77A C78A -61.5(14) . . . . ?
C75A C74A C77A C79A 172.9(10) . . . . ?
C76A C71 C72 C73A 79.1(6) . . . . ?
C76A C71 C77A C74A -51.9(8) . . . . ?
C76A C71 C77A C78A 65.3(7) . . . . ?
C76A C71 C77A C79A -169.7(6) . . . . ?
C77A C71 C72 C73A -19.2(6) . . . . ?
C77A C71 C76A O4A -151.6(10) . . . . ?
C77A C71 C76A C75A 34.8(8) . . . . ?
C77A C74A C75A C76A -32.6(14) . . . . ?

_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
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_27_05-ome
_database_code_depnum_ccdc_archive 'CCDC 2111438'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H63 Cu N2 O, C H2 Cl2, [+ solvents]'
_chemical_formula_sum            'C79 H65 Cl2 Cu N2 O'
_chemical_formula_weight         1192.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5491(2)
_cell_length_b                   12.66543(10)
_cell_length_c                   25.2748(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.7959(13)
_cell_angle_gamma                90
_cell_volume                     6791.77(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1700
_cell_measurement_theta_min      3.5760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 7 1 0.0815
12 0 3 0.0545
-12 0 -3 0.0545
2 4 -14 0.1329
0 -2 15 0.0995
-7 -7 -1 0.0815

_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.849
_diffrn_reflns_theta_min         3.717
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00  46.00   1.00    2.00    --  -41.68   0.00 150.00  176
  2  ω     27.00  98.00   1.00    2.00    --   41.68-125.00 -30.00   71
  3  ω     27.00  98.00   1.00    2.00    --   41.68-125.00  60.00   71
  4  ω     30.00 134.00   1.00    7.00    --  106.01 -30.00  60.00  104
  5  ω     97.00 178.00   1.00    7.00    --  106.01 125.00  60.00   81
  6  ω     97.00 178.00   1.00    7.00    --  106.01 125.00 -90.00   81
  7  ω     30.00 139.00   1.00    7.00    --  106.01 -77.00-120.00  109
  8  ω     34.00 135.00   1.00    7.00    --  106.01 -61.00 -30.00  101
  9  ω    103.00 178.00   1.00    7.00    --  106.01  77.00 -30.00   75
 10  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00-180.00  101
 11  ω   -116.00 -17.00   1.00    2.00    --  -41.68 -38.00  60.00   99
 12  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00 -30.00  101
 13  ω     78.00 178.00   1.00    7.00    --  106.01  30.00 -60.00  100
 14  ω     78.00 178.00   1.00    7.00    --  106.01  30.00  60.00  100
 15  ω     80.00 178.00   1.00    7.00    --  106.01  45.00 120.00   98
 16  ω     53.00 178.00   1.00    7.00    --  106.01  15.00-150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10353
_reflns_number_total             13517
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         13517
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1320P)²+5.1386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79A-Cl1A = C79A-Cl2A
 1.752 with sigma of 0.01
 C79B-Cl1B = C79B-Cl2B
 1.752 with sigma of 0.01
 Cl1A-Cl2A
 2.904 with sigma of 0.02
 Cl1B-Cl2B
 2.904 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl2A \\sim C79A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Cl1B \\sim Cl2B \\sim C79B: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C79A) = Uanis(C79B)
Uanis(Cl1A) = Uanis(Cl1B)
Uanis(Cl2A) = Uanis(Cl2B)
4. Others
 Sof(Cl1B)=Sof(Cl2B)=Sof(C79B)=Sof(H79C)=Sof(H79D)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C79A)=Sof(H79A)=Sof(H79B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
5.b Secondary CH2 refined with riding coordinates:
 C79A(H79A,H79B), C79B(H79C,H79D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C73(H73), C74(H74), C76(H76), C77(H77)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69230(2) 0.61680(3) 0.45795(2) 0.02976(13) Uani 1 1 d . . . . .
O13 O 0.54131(12) 0.1401(2) 0.20735(11) 0.0512(6) Uani 1 1 d . . . . .
N2 N 0.80325(11) 0.73214(19) 0.52800(10) 0.0290(5) Uani 1 1 d . . . . .
N3 N 0.73048(11) 0.83932(18) 0.48204(10) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.74253(13) 0.7348(2) 0.49113(12) 0.0284(5) Uani 1 1 d . . . . .
C2 C 0.82772(14) 0.8327(2) 0.54073(13) 0.0343(6) Uani 1 1 d . . . . .
H2 H 0.868860 0.850581 0.564981 0.041 Uiso 1 1 calc R U . . .
C3 C 0.78200(15) 0.9005(2) 0.51212(13) 0.0352(6) Uani 1 1 d . . . . .
H3 H 0.784534 0.975346 0.512474 0.042 Uiso 1 1 calc R U . . .
C4 C 0.83631(13) 0.6345(2) 0.54812(12) 0.0288(6) Uani 1 1 d . . . . .
C5 C 0.86768(13) 0.5861(2) 0.51603(12) 0.0312(6) Uani 1 1 d . . . . .
C6 C 0.89806(15) 0.4903(3) 0.53511(13) 0.0364(7) Uani 1 1 d . . . . .
H6 H 0.919904 0.456120 0.513740 0.044 Uiso 1 1 calc R U . . .
C7 C 0.89711(15) 0.4440(3) 0.58451(14) 0.0366(7) Uani 1 1 d . . . . .
C8 C 0.86450(14) 0.4945(2) 0.61514(12) 0.0330(6) Uani 1 1 d . . . . .
H8 H 0.863290 0.462731 0.648812 0.040 Uiso 1 1 calc R U . . .
C9 C 0.83336(13) 0.5908(2) 0.59781(12) 0.0296(6) Uani 1 1 d . . . . .
C10 C 0.87163(14) 0.6378(2) 0.46246(13) 0.0337(6) Uani 1 1 d . . . . .
H10 H 0.833497 0.683686 0.447461 0.040 Uiso 1 1 calc R U . . .
C11 C 0.92847(15) 0.7107(3) 0.47596(13) 0.0369(7) Uani 1 1 d . . . . .
C12 C 0.98644(16) 0.6864(3) 0.51628(14) 0.0432(7) Uani 1 1 d . . . . .
H12 H 0.991069 0.622414 0.536925 0.052 Uiso 1 1 calc R U . . .
C13 C 1.0370(2) 0.7533(3) 0.52670(17) 0.0548(9) Uani 1 1 d . . . . .
H13 H 1.076258 0.734728 0.554048 0.066 Uiso 1 1 calc R U . . .
C14 C 1.0313(2) 0.8477(4) 0.49774(19) 0.0614(11) Uani 1 1 d . . . . .
H14 H 1.066208 0.894418 0.505466 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9748(2) 0.8726(3) 0.4579(2) 0.0641(12) Uani 1 1 d . . . . .
H15 H 0.970651 0.936904 0.437544 0.077 Uiso 1 1 calc R U . . .
C16 C 0.92352(19) 0.8051(3) 0.44667(17) 0.0503(8) Uani 1 1 d . . . . .
H16 H 0.884644 0.823635 0.418740 0.060 Uiso 1 1 calc R U . . .
C17 C 0.86762(15) 0.5561(2) 0.41672(13) 0.0359(6) Uani 1 1 d . . . . .
C18 C 0.91859(16) 0.5303(3) 0.40040(14) 0.0416(7) Uani 1 1 d . . . . .
H18 H 0.958403 0.562311 0.418685 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9118(2) 0.4577(3) 0.35728(16) 0.0542(9) Uani 1 1 d . . . . .
H19 H 0.946999 0.440237 0.346401 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8539(2) 0.4108(3) 0.33026(16) 0.0595(10) Uani 1 1 d . . . . .
H20 H 0.849096 0.361959 0.300554 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8035(2) 0.4358(3) 0.34695(17) 0.0596(10) Uani 1 1 d . . . . .
H21 H 0.763764 0.403478 0.328804 0.072 Uiso 1 1 calc R U . . .
C22 C 0.81002(17) 0.5071(3) 0.38956(15) 0.0469(8) Uani 1 1 d . . . . .
H22 H 0.774759 0.523077 0.400643 0.056 Uiso 1 1 calc R U . . .
C23 C 0.92955(19) 0.3401(3) 0.60454(17) 0.0501(9) Uani 1 1 d . . . . .
H23A H 0.898002 0.283795 0.597232 0.075 Uiso 1 1 calc R U . . .
H23B H 0.952874 0.344152 0.644999 0.075 Uiso 1 1 calc R U . . .
H23C H 0.958876 0.324941 0.584434 0.075 Uiso 1 1 calc R U . . .
C24 C 0.79647(14) 0.6413(2) 0.63134(12) 0.0317(6) Uani 1 1 d . . . . .
H24 H 0.772746 0.701847 0.608407 0.038 Uiso 1 1 calc R U . . .
C25 C 0.83748(16) 0.6873(3) 0.68845(14) 0.0396(7) Uani 1 1 d . . . . .
C26 C 0.90022(19) 0.6620(4) 0.71542(17) 0.0562(10) Uani 1 1 d . . . . .
H26 H 0.921100 0.616776 0.697402 0.067 Uiso 1 1 calc R U . . .
C27 C 0.9332(2) 0.7020(4) 0.76870(19) 0.0701(13) Uani 1 1 d . . . . .
H27 H 0.976092 0.683327 0.786923 0.084 Uiso 1 1 calc R U . . .
C28 C 0.9032(2) 0.7692(4) 0.79516(19) 0.0691(13) Uani 1 1 d . . . . .
H28 H 0.925361 0.795799 0.831672 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8407(2) 0.7972(3) 0.76785(17) 0.0559(10) Uani 1 1 d . . . . .
H29 H 0.820618 0.845928 0.784791 0.067 Uiso 1 1 calc R U . . .
C30 C 0.80789(18) 0.7539(3) 0.71596(14) 0.0426(7) Uani 1 1 d . . . . .
H30 H 0.764396 0.769699 0.698672 0.051 Uiso 1 1 calc R U . . .
C31 C 0.74741(14) 0.5649(2) 0.63826(12) 0.0336(6) Uani 1 1 d . . . . .
C32 C 0.75995(15) 0.4961(3) 0.68332(13) 0.0377(7) Uani 1 1 d . . . . .
H32 H 0.800294 0.496723 0.711811 0.045 Uiso 1 1 calc R U . . .
C33 C 0.71420(18) 0.4261(3) 0.68733(17) 0.0489(8) Uani 1 1 d . . . . .
H33 H 0.723481 0.379009 0.718321 0.059 Uiso 1 1 calc R U . . .
C34 C 0.65550(19) 0.4250(3) 0.64651(19) 0.0554(10) Uani 1 1 d . . . . .
H34 H 0.624204 0.377195 0.649256 0.067 Uiso 1 1 calc R U . . .
C35 C 0.64217(18) 0.4939(3) 0.60135(17) 0.0543(9) Uani 1 1 d . . . . .
H35 H 0.601550 0.493392 0.573257 0.065 Uiso 1 1 calc R U . . .
C36 C 0.68775(15) 0.5636(3) 0.59690(14) 0.0414(7) Uani 1 1 d . . . . .
H36 H 0.678384 0.610313 0.565747 0.050 Uiso 1 1 calc R U . . .
C37 C 0.67169(14) 0.8814(2) 0.44419(12) 0.0304(6) Uani 1 1 d . . . . .
C38 C 0.62208(14) 0.8989(2) 0.46447(12) 0.0307(6) Uani 1 1 d . . . . .
C39 C 0.56647(15) 0.9408(2) 0.42752(13) 0.0342(6) Uani 1 1 d . . . . .
H39 H 0.531736 0.951468 0.440132 0.041 Uiso 1 1 calc R U . . .
C40 C 0.56038(15) 0.9677(2) 0.37236(13) 0.0346(6) Uani 1 1 d . . . . .
C41 C 0.61044(15) 0.9470(2) 0.35368(13) 0.0350(6) Uani 1 1 d . . . . .
H41 H 0.606463 0.964283 0.316055 0.042 Uiso 1 1 calc R U . . .
C42 C 0.66612(14) 0.9017(2) 0.38830(12) 0.0320(6) Uani 1 1 d . . . . .
C43 C 0.62685(14) 0.8683(2) 0.52429(12) 0.0325(6) Uani 1 1 d . . . . .
H43 H 0.665244 0.822833 0.538766 0.039 Uiso 1 1 calc R U . . .
C44 C 0.63806(15) 0.9607(2) 0.56509(13) 0.0360(6) Uani 1 1 d . . . . .
C45 C 0.68565(18) 0.9546(3) 0.61627(15) 0.0462(8) Uani 1 1 d . . . . .
H45 H 0.712938 0.895182 0.624418 0.055 Uiso 1 1 calc R U . . .
C46 C 0.6947(2) 1.0342(3) 0.65654(16) 0.0581(10) Uani 1 1 d . . . . .
H46 H 0.727687 1.028376 0.691730 0.070 Uiso 1 1 calc R U . . .
C47 C 0.6557(2) 1.1208(3) 0.64518(17) 0.0575(10) Uani 1 1 d . . . . .
H47 H 0.661534 1.174689 0.672626 0.069 Uiso 1 1 calc R U . . .
C48 C 0.6083(2) 1.1294(3) 0.59387(17) 0.0540(9) Uani 1 1 d . . . . .
H48 H 0.581463 1.189517 0.585822 0.065 Uiso 1 1 calc R U . . .
C49 C 0.59961(19) 1.0504(3) 0.55395(15) 0.0474(8) Uani 1 1 d . . . . .
H49 H 0.567073 1.057224 0.518524 0.057 Uiso 1 1 calc R U . . .
C50 C 0.57152(14) 0.7978(2) 0.52374(12) 0.0325(6) Uani 1 1 d . . . . .
C51 C 0.53665(16) 0.8133(3) 0.55892(13) 0.0388(7) Uani 1 1 d . . . . .
H51 H 0.545614 0.872381 0.583497 0.047 Uiso 1 1 calc R U . . .
C52 C 0.48868(17) 0.7438(3) 0.55900(15) 0.0460(8) Uani 1 1 d . . . . .
H52 H 0.465142 0.756331 0.583247 0.055 Uiso 1 1 calc R U . . .
C53 C 0.47535(17) 0.6572(3) 0.52405(15) 0.0442(8) Uani 1 1 d . . . . .
H53 H 0.443004 0.609344 0.524272 0.053 Uiso 1 1 calc R U . . .
C54 C 0.50979(16) 0.6406(3) 0.48844(15) 0.0412(7) Uani 1 1 d . . . . .
H54 H 0.500841 0.581132 0.464125 0.049 Uiso 1 1 calc R U . . .
C55 C 0.55716(15) 0.7104(2) 0.48811(13) 0.0368(6) Uani 1 1 d . . . . .
H55 H 0.580085 0.698361 0.463316 0.044 Uiso 1 1 calc R U . . .
C56 C 0.50046(16) 1.0166(3) 0.33335(13) 0.0425(7) Uani 1 1 d . . . . .
H56A H 0.464519 0.991190 0.343254 0.064 Uiso 1 1 calc R U . . .
H56B H 0.494790 0.996664 0.294470 0.064 Uiso 1 1 calc R U . . .
H56C H 0.503163 1.093623 0.336987 0.064 Uiso 1 1 calc R U . . .
C57 C 0.71796(15) 0.8710(2) 0.36481(13) 0.0339(6) Uani 1 1 d . . . . .
H57 H 0.746309 0.821033 0.392647 0.041 Uiso 1 1 calc R U . . .
C58 C 0.68940(14) 0.8085(2) 0.31059(13) 0.0348(6) Uani 1 1 d . . . . .
C59 C 0.68313(17) 0.6991(3) 0.31327(15) 0.0424(7) Uani 1 1 d . . . . .
H59 H 0.698043 0.664578 0.348700 0.051 Uiso 1 1 calc R U . . .
C60 C 0.65555(19) 0.6406(3) 0.26510(17) 0.0512(9) Uani 1 1 d . . . . .
H60 H 0.651348 0.566239 0.267484 0.061 Uiso 1 1 calc R U . . .
C61 C 0.63395(18) 0.6906(3) 0.21310(16) 0.0528(9) Uani 1 1 d . . . . .
H61 H 0.615119 0.650459 0.179889 0.063 Uiso 1 1 calc R U . . .
C62 C 0.63981(16) 0.7982(3) 0.20969(15) 0.0461(8) Uani 1 1 d . . . . .
H62 H 0.624997 0.832146 0.174096 0.055 Uiso 1 1 calc R U . . .
C63 C 0.66725(15) 0.8573(3) 0.25799(13) 0.0374(7) Uani 1 1 d . . . . .
H63 H 0.671010 0.931685 0.255263 0.045 Uiso 1 1 calc R U . . .
C64 C 0.75950(14) 0.9624(3) 0.35936(12) 0.0350(6) Uani 1 1 d . . . . .
C65 C 0.75566(17) 1.0627(3) 0.37953(16) 0.0464(8) Uani 1 1 d . . . . .
H65 H 0.724447 1.078003 0.395932 0.056 Uiso 1 1 calc R U . . .
C66 C 0.79751(19) 1.1419(3) 0.3760(2) 0.0583(10) Uani 1 1 d . . . . .
H66 H 0.794222 1.210584 0.389842 0.070 Uiso 1 1 calc R U . . .
C67 C 0.84295(18) 1.1218(3) 0.35277(18) 0.0540(9) Uani 1 1 d . . . . .
H67 H 0.871196 1.175937 0.350581 0.065 Uiso 1 1 calc R U . . .
C68 C 0.84739(17) 1.0216(3) 0.33247(15) 0.0491(8) Uani 1 1 d . . . . .
H68 H 0.879019 1.006514 0.316522 0.059 Uiso 1 1 calc R U . . .
C69 C 0.80559(16) 0.9432(3) 0.33545(14) 0.0424(7) Uani 1 1 d . . . . .
H69 H 0.808568 0.875039 0.320848 0.051 Uiso 1 1 calc R U . . .
C70 C 0.64808(14) 0.5009(3) 0.41771(13) 0.0365(7) Uani 1 1 d . . . . .
C71 C 0.62457(16) 0.4342(3) 0.38274(14) 0.0388(7) Uani 1 1 d . . . . .
C72 C 0.60030(15) 0.3563(2) 0.33955(13) 0.0356(6) Uani 1 1 d . . . . .
C73 C 0.64062(16) 0.2820(3) 0.32862(15) 0.0427(7) Uani 1 1 d . . . . .
H73 H 0.683615 0.280320 0.352074 0.051 Uiso 1 1 calc R U . . .
C74 C 0.61976(16) 0.2113(3) 0.28485(16) 0.0455(8) Uani 1 1 d . . . . .
H74 H 0.648301 0.161893 0.278418 0.055 Uiso 1 1 calc R U . . .
C75 C 0.55688(16) 0.2119(3) 0.24997(14) 0.0397(7) Uani 1 1 d . . . . .
C76 C 0.51509(15) 0.2820(3) 0.26117(14) 0.0394(7) Uani 1 1 d . . . . .
H76 H 0.471851 0.281793 0.238329 0.047 Uiso 1 1 calc R U . . .
C77 C 0.53655(15) 0.3515(3) 0.30544(13) 0.0380(7) Uani 1 1 d . . . . .
H77 H 0.507327 0.397765 0.313172 0.046 Uiso 1 1 calc R U . . .
C78 C 0.47851(19) 0.1450(3) 0.16787(16) 0.0519(9) Uani 1 1 d . . . . .
H78A H 0.448350 0.131695 0.187362 0.078 Uiso 1 1 calc R U . . .
H78B H 0.473287 0.091425 0.138650 0.078 Uiso 1 1 calc R U . . .
H78C H 0.470879 0.215171 0.150561 0.078 Uiso 1 1 calc R U . . .
Cl1A Cl 0.67676(10) 0.17005(15) 0.47758(10) 0.0858(5) Uani 0.701(2) 1 d D U P A
1
Cl2A Cl 0.77330(15) 0.3262(3) 0.50491(15) 0.1318(8) Uani 0.701(2) 1 d D U P A 1
C79A C 0.6977(4) 0.2909(7) 0.5100(5) 0.1071(8) Uani 0.701(2) 1 d D U P A 1
H79A H 0.700645 0.286347 0.549902 0.129 Uiso 0.701(2) 1 calc R U P A 1
H79B H 0.665668 0.344762 0.491126 0.129 Uiso 0.701(2) 1 calc R U P A 1
Cl1B Cl 0.7552(2) 0.2763(4) 0.5847(2) 0.0858(5) Uani 0.299(2) 1 d D U P A 2
Cl2B Cl 0.7848(4) 0.2405(6) 0.4885(3) 0.1318(8) Uani 0.299(2) 1 d D U P A 2
C79B C 0.7221(7) 0.287(2) 0.5107(5) 0.1071(8) Uani 0.299(2) 1 d D U P A 2
H79C H 0.710970 0.360821 0.498870 0.129 Uiso 0.299(2) 1 calc R U P A 2
H79D H 0.684177 0.241949 0.495614 0.129 Uiso 0.299(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.891(3) . ?
Cu1 C70 1.869(3) . ?
O13 C75 1.363(4) . ?
O13 C78 1.431(5) . ?
N2 C1 1.371(4) . ?
N2 C2 1.382(4) . ?
N2 C4 1.445(4) . ?
N3 C1 1.355(4) . ?
N3 C3 1.389(4) . ?
N3 C37 1.448(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C9 1.394(4) . ?
C5 C6 1.396(4) . ?
C5 C10 1.534(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(4) . ?
C7 C8 1.391(4) . ?
C7 C23 1.506(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(4) . ?
C9 C24 1.515(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.522(5) . ?
C10 C17 1.531(4) . ?
C11 C12 1.393(5) . ?
C11 C16 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 C22 1.393(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.541(4) . ?
C24 C31 1.524(4) . ?
C25 C26 1.384(5) . ?
C25 C30 1.398(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 C36 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C42 1.399(4) . ?
C38 C39 1.390(4) . ?
C38 C43 1.529(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C40 C41 1.388(4) . ?
C40 C56 1.509(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(4) . ?
C42 C57 1.530(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.524(4) . ?
C43 C50 1.530(4) . ?
C44 C45 1.375(5) . ?
C44 C49 1.398(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(4) . ?
C50 C55 1.395(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(5) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.524(4) . ?
C57 C64 1.524(4) . ?
C58 C59 1.397(5) . ?
C58 C63 1.396(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.374(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(5) . ?
C64 C69 1.389(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.401(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.366(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.208(5) . ?
C71 C72 1.435(4) . ?
C72 C73 1.399(5) . ?
C72 C77 1.405(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(5) . ?
C75 C76 1.391(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.377(5) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
Cl1A C79A 1.724(8) . ?
Cl2A C79A 1.810(7) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
Cl1B C79B 1.768(10) . ?
Cl2B C79B 1.787(10) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C70 Cu1 C1 172.11(13) . . ?
C75 O13 C78 116.8(3) . . ?
C1 N2 C2 111.3(2) . . ?
C1 N2 C4 122.5(2) . . ?
C2 N2 C4 126.1(2) . . ?
C1 N3 C3 111.7(2) . . ?
C1 N3 C37 123.9(2) . . ?
C3 N3 C37 124.4(2) . . ?
N2 C1 Cu1 126.3(2) . . ?
N3 C1 Cu1 129.9(2) . . ?
N3 C1 N2 103.6(2) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N3 C3 H3 126.7 . . ?
C2 C3 N3 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N2 118.5(3) . . ?
C5 C4 C9 122.7(3) . . ?
C9 C4 N2 118.7(3) . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 C10 121.4(3) . . ?
C6 C5 C10 120.5(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 C23 121.2(3) . . ?
C8 C7 C23 120.2(3) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 117.1(3) . . ?
C4 C9 C24 122.6(3) . . ?
C8 C9 C24 120.3(3) . . ?
C5 C10 H10 106.5 . . ?
C11 C10 C5 110.9(3) . . ?
C11 C10 H10 106.5 . . ?
C11 C10 C17 114.2(2) . . ?
C17 C10 C5 111.8(3) . . ?
C17 C10 H10 106.5 . . ?
C12 C11 C10 122.7(3) . . ?
C16 C11 C10 119.5(3) . . ?
C16 C11 C12 117.8(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C10 122.8(3) . . ?
C18 C17 C22 118.5(3) . . ?
C22 C17 C10 118.7(3) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 106.7 . . ?
C9 C24 C25 114.5(3) . . ?
C9 C24 C31 110.7(2) . . ?
C25 C24 H24 106.7 . . ?
C31 C24 H24 106.7 . . ?
C31 C24 C25 111.2(2) . . ?
C26 C25 C24 124.3(3) . . ?
C26 C25 C30 118.4(3) . . ?
C30 C25 C24 117.3(3) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C24 122.7(3) . . ?
C32 C31 C36 119.0(3) . . ?
C36 C31 C24 118.3(3) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 N3 118.9(3) . . ?
C38 C37 C42 122.1(3) . . ?
C42 C37 N3 118.9(3) . . ?
C37 C38 C43 121.7(3) . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 C43 120.4(3) . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7(3) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C56 121.1(3) . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 C56 120.4(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C57 121.7(3) . . ?
C41 C42 C37 117.7(3) . . ?
C41 C42 C57 120.5(3) . . ?
C38 C43 H43 105.7 . . ?
C38 C43 C50 110.8(2) . . ?
C44 C43 C38 114.5(2) . . ?
C44 C43 H43 105.7 . . ?
C44 C43 C50 113.7(3) . . ?
C50 C43 H43 105.7 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 C49 117.9(3) . . ?
C49 C44 C43 122.6(3) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(4) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.5 . . ?
C48 C49 C44 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C51 C50 C43 123.4(3) . . ?
C51 C50 C55 117.9(3) . . ?
C55 C50 C43 118.6(3) . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.4(3) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(3) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 H57 106.2 . . ?
C58 C57 C42 109.6(3) . . ?
C58 C57 H57 106.2 . . ?
C58 C57 C64 113.5(3) . . ?
C64 C57 C42 114.6(3) . . ?
C64 C57 H57 106.2 . . ?
C59 C58 C57 119.4(3) . . ?
C63 C58 C57 122.2(3) . . ?
C63 C58 C59 118.4(3) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.9(3) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(4) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.3(3) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.5(3) . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C57 123.2(3) . . ?
C65 C64 C69 118.1(3) . . ?
C69 C64 C57 118.7(3) . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(4) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.9(4) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(4) . . ?
C68 C67 H67 120.4 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0(4) . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 119.3 . . ?
C68 C69 C64 121.3(3) . . ?
C68 C69 H69 119.3 . . ?
C71 C70 Cu1 165.5(3) . . ?
C70 C71 C72 175.8(4) . . ?
C73 C72 C71 120.4(3) . . ?
C73 C72 C77 116.6(3) . . ?
C77 C72 C71 122.9(3) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 C72 121.9(3) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.1(3) . . ?
C75 C74 H74 119.9 . . ?
O13 C75 C74 115.5(3) . . ?
O13 C75 C76 125.2(3) . . ?
C76 C75 C74 119.3(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.8(3) . . ?
C77 C76 H76 120.1 . . ?
C72 C77 H77 119.0 . . ?
C76 C77 C72 122.1(3) . . ?
C76 C77 H77 119.0 . . ?
O13 C78 H78A 109.5 . . ?
O13 C78 H78B 109.5 . . ?
O13 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Cl1A C79A Cl2A 107.4(5) . . ?
Cl1A C79A H79A 110.2 . . ?
Cl1A C79A H79B 110.2 . . ?
Cl2A C79A H79A 110.2 . . ?
Cl2A C79A H79B 110.2 . . ?
H79A C79A H79B 108.5 . . ?
Cl1B C79B Cl2B 102.3(7) . . ?
Cl1B C79B H79C 111.3 . . ?
Cl1B C79B H79D 111.3 . . ?
Cl2B C79B H79C 111.3 . . ?
Cl2B C79B H79D 111.3 . . ?
H79C C79B H79D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 C75 C76 C77 -179.7(3) . . . . ?
N2 C2 C3 N3 -0.4(3) . . . . ?
N2 C4 C5 C6 -178.3(3) . . . . ?
N2 C4 C5 C10 4.3(4) . . . . ?
N2 C4 C9 C8 178.2(2) . . . . ?
N2 C4 C9 C24 0.4(4) . . . . ?
N3 C37 C38 C39 179.0(3) . . . . ?
N3 C37 C38 C43 -4.0(4) . . . . ?
N3 C37 C42 C41 -176.8(3) . . . . ?
N3 C37 C42 C57 5.9(4) . . . . ?
C1 N2 C2 C3 0.6(4) . . . . ?
C1 N2 C4 C5 85.9(3) . . . . ?
C1 N2 C4 C9 -91.7(3) . . . . ?
C1 N3 C3 C2 0.2(4) . . . . ?
C1 N3 C37 C38 87.1(4) . . . . ?
C1 N3 C37 C42 -92.0(4) . . . . ?
C2 N2 C1 Cu1 175.4(2) . . . . ?
C2 N2 C1 N3 -0.4(3) . . . . ?
C2 N2 C4 C5 -91.6(4) . . . . ?
C2 N2 C4 C9 90.8(4) . . . . ?
C3 N3 C1 Cu1 -175.4(2) . . . . ?
C3 N3 C1 N2 0.1(3) . . . . ?
C3 N3 C37 C38 -94.9(4) . . . . ?
C3 N3 C37 C42 85.9(4) . . . . ?
C4 N2 C1 Cu1 -2.4(4) . . . . ?
C4 N2 C1 N3 -178.2(2) . . . . ?
C4 N2 C2 C3 178.3(3) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C4 C5 C10 C11 88.0(3) . . . . ?
C4 C5 C10 C17 -143.3(3) . . . . ?
C4 C9 C24 C25 -110.9(3) . . . . ?
C4 C9 C24 C31 122.4(3) . . . . ?
C5 C4 C9 C8 0.7(4) . . . . ?
C5 C4 C9 C24 -177.0(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C5 C6 C7 C23 179.5(3) . . . . ?
C5 C10 C11 C12 38.7(4) . . . . ?
C5 C10 C11 C16 -142.3(3) . . . . ?
C5 C10 C17 C18 -109.7(3) . . . . ?
C5 C10 C17 C22 71.6(3) . . . . ?
C6 C5 C10 C11 -89.3(3) . . . . ?
C6 C5 C10 C17 39.4(4) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 C24 177.9(3) . . . . ?
C8 C9 C24 C25 71.4(4) . . . . ?
C8 C9 C24 C31 -55.2(4) . . . . ?
C9 C4 C5 C6 -0.8(4) . . . . ?
C9 C4 C5 C10 -178.2(3) . . . . ?
C9 C24 C25 C26 -17.2(5) . . . . ?
C9 C24 C25 C30 166.8(3) . . . . ?
C9 C24 C31 C32 90.4(3) . . . . ?
C9 C24 C31 C36 -88.7(3) . . . . ?
C10 C5 C6 C7 177.6(3) . . . . ?
C10 C11 C12 C13 178.9(3) . . . . ?
C10 C11 C16 C15 -179.5(4) . . . . ?
C10 C17 C18 C19 -178.0(3) . . . . ?
C10 C17 C22 C21 177.8(3) . . . . ?
C11 C10 C17 C18 17.3(4) . . . . ?
C11 C10 C17 C22 -161.4(3) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C11 0.2(7) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C17 C10 C11 C12 -88.7(4) . . . . ?
C17 C10 C11 C16 90.3(4) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C17 C22 C21 -0.9(5) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C17 0.3(6) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C23 C7 C8 C9 -179.6(3) . . . . ?
C24 C25 C26 C27 -176.0(4) . . . . ?
C24 C25 C30 C29 178.8(3) . . . . ?
C24 C31 C32 C33 -178.6(3) . . . . ?
C24 C31 C36 C35 179.0(3) . . . . ?
C25 C24 C31 C32 -38.0(4) . . . . ?
C25 C24 C31 C36 142.9(3) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C26 C25 C30 C29 2.5(5) . . . . ?
C26 C27 C28 C29 -0.9(8) . . . . ?
C27 C28 C29 C30 3.3(7) . . . . ?
C28 C29 C30 C25 -4.2(6) . . . . ?
C30 C25 C26 C27 -0.1(6) . . . . ?
C31 C24 C25 C26 109.2(4) . . . . ?
C31 C24 C25 C30 -66.8(4) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
C37 N3 C1 Cu1 2.7(4) . . . . ?
C37 N3 C1 N2 178.3(2) . . . . ?
C37 N3 C3 C2 -178.0(3) . . . . ?
C37 C38 C39 C40 -1.8(5) . . . . ?
C37 C38 C43 C44 103.7(3) . . . . ?
C37 C38 C43 C50 -126.1(3) . . . . ?
C37 C42 C57 C58 128.8(3) . . . . ?
C37 C42 C57 C64 -102.3(3) . . . . ?
C38 C37 C42 C41 4.1(4) . . . . ?
C38 C37 C42 C57 -173.2(3) . . . . ?
C38 C39 C40 C41 3.1(5) . . . . ?
C38 C39 C40 C56 -177.9(3) . . . . ?
C38 C43 C44 C45 -130.2(3) . . . . ?
C38 C43 C44 C49 53.2(4) . . . . ?
C38 C43 C50 C51 -133.6(3) . . . . ?
C38 C43 C50 C55 49.8(3) . . . . ?
C39 C38 C43 C44 -79.5(4) . . . . ?
C39 C38 C43 C50 50.7(4) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C40 C41 C42 C37 -2.7(5) . . . . ?
C40 C41 C42 C57 174.5(3) . . . . ?
C41 C42 C57 C58 -48.4(4) . . . . ?
C41 C42 C57 C64 80.5(4) . . . . ?
C42 C37 C38 C39 -1.9(4) . . . . ?
C42 C37 C38 C43 175.1(3) . . . . ?
C42 C57 C58 C59 -87.6(3) . . . . ?
C42 C57 C58 C63 90.3(3) . . . . ?
C42 C57 C64 C65 6.8(4) . . . . ?
C42 C57 C64 C69 -176.4(3) . . . . ?
C43 C38 C39 C40 -178.8(3) . . . . ?
C43 C44 C45 C46 -175.3(4) . . . . ?
C43 C44 C49 C48 175.0(4) . . . . ?
C43 C50 C51 C52 -176.6(3) . . . . ?
C43 C50 C55 C54 176.2(3) . . . . ?
C44 C43 C50 C51 -3.0(4) . . . . ?
C44 C43 C50 C55 -179.7(3) . . . . ?
C44 C45 C46 C47 -0.3(7) . . . . ?
C45 C44 C49 C48 -1.6(6) . . . . ?
C45 C46 C47 C48 -0.6(7) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C47 C48 C49 C44 0.7(7) . . . . ?
C49 C44 C45 C46 1.4(6) . . . . ?
C50 C43 C44 C45 101.0(4) . . . . ?
C50 C43 C44 C49 -75.5(4) . . . . ?
C50 C51 C52 C53 0.6(5) . . . . ?
C51 C50 C55 C54 -0.6(4) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
C52 C53 C54 C55 0.1(5) . . . . ?
C53 C54 C55 C50 0.5(5) . . . . ?
C55 C50 C51 C52 0.1(5) . . . . ?
C56 C40 C41 C42 -179.7(3) . . . . ?
C57 C58 C59 C60 177.8(3) . . . . ?
C57 C58 C63 C62 -178.0(3) . . . . ?
C57 C64 C65 C66 176.5(3) . . . . ?
C57 C64 C69 C68 -176.0(3) . . . . ?
C58 C57 C64 C65 133.8(3) . . . . ?
C58 C57 C64 C69 -49.5(4) . . . . ?
C58 C59 C60 C61 0.3(6) . . . . ?
C59 C58 C63 C62 -0.1(5) . . . . ?
C59 C60 C61 C62 -0.3(6) . . . . ?
C60 C61 C62 C63 0.0(5) . . . . ?
C61 C62 C63 C58 0.2(5) . . . . ?
C63 C58 C59 C60 -0.2(5) . . . . ?
C64 C57 C58 C59 142.9(3) . . . . ?
C64 C57 C58 C63 -39.2(4) . . . . ?
C64 C65 C66 C67 -0.3(6) . . . . ?
C65 C64 C69 C68 0.9(5) . . . . ?
C65 C66 C67 C68 0.1(6) . . . . ?
C66 C67 C68 C69 0.5(6) . . . . ?
C67 C68 C69 C64 -1.0(5) . . . . ?
C69 C64 C65 C66 -0.3(5) . . . . ?
C71 C72 C73 C74 -175.1(3) . . . . ?
C71 C72 C77 C76 174.4(3) . . . . ?
C72 C73 C74 C75 -0.2(6) . . . . ?
C73 C72 C77 C76 -4.0(5) . . . . ?
C73 C74 C75 O13 178.9(3) . . . . ?
C73 C74 C75 C76 -2.4(6) . . . . ?
C74 C75 C76 C77 1.8(5) . . . . ?
C75 C76 C77 C72 1.5(5) . . . . ?
C77 C72 C73 C74 3.3(5) . . . . ?
C78 O13 C75 C74 -174.6(3) . . . . ?
C78 O13 C75 C76 6.8(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.782 0.250 458.5 124.7 '2 ?'
2 0.000 -0.793 0.750 458.5 124.8 '2 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_27_03-f
_database_code_depnum_ccdc_archive 'CCDC 2111436'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         C154H120F2Cu2N4
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3492(3)
_cell_length_b                   22.3222(4)
_cell_length_c                   23.8523(5)
_cell_angle_alpha                115.904(2)
_cell_angle_beta                 96.6271(17)
_cell_angle_gamma                97.9268(16)
_cell_volume                     6208.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7540
_cell_measurement_theta_min      3.6120
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.594
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2548
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

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.056
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19560
_reflns_number_total             24758
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.905
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.034
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

