# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_C1-BF4
_database_code_depnum_ccdc_archive 'CCDC 2232645'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kumar Thakur'
;IISERM
India
;
_audit_update_record             
;
2022-12-24 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 Cu N13, B F4, C2 H3 N'
_chemical_formula_sum            'C35 H36 B Cu F4 N14'
_chemical_formula_weight         803.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H36 B Cu F4 N14'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   11.8020(3)
_cell_length_b                   23.0646(7)
_cell_length_c                   13.4462(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.269(3)
_cell_angle_gamma                90
_cell_volume                     3654.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    100.10(10)
_cell_measurement_theta_max      25.1330
_cell_measurement_theta_min      2.6300
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0225
_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       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26366
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         2.848
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.10(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -69.00 118.20   0.30   10.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00   0.00  624
  3  ω    -69.00   6.00   0.30   10.00    --   29.89  54.00  90.00  250
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451629000
_diffrn_orient_matrix_UB_12      0.0200254000
_diffrn_orient_matrix_UB_13      0.0083774000
_diffrn_orient_matrix_UB_21      0.0217657000
_diffrn_orient_matrix_UB_22      -0.0169067000
_diffrn_orient_matrix_UB_23      0.0407751000
_diffrn_orient_matrix_UB_31      0.0333681000
_diffrn_orient_matrix_UB_32      -0.0160769000
_diffrn_orient_matrix_UB_33      -0.0325228000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5639
_reflns_number_total             6450
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+4.4067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1261
_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. Uiso/Uaniso restraints and constraints
Uanis(N13A) = Uanis(N12B) = Uanis(N13B) = Uanis(N12A)
Uanis(C8A) = Uanis(C8B) = Uanis(C7B) = Uanis(C9B) = Uanis(C9A) = Uanis(C7A)
Uanis(C1A) = Uanis(C1B) = Uanis(C2B) = Uanis(C2A) = Uanis(C3A) = Uanis(C3B) =
Uanis(C4B) = Uanis(C4A) = Uanis(C5A) = Uanis(C5B) = Uanis(C6A) = Uanis(C6B)
Uanis(N2A) = Uanis(N1B) = Uanis(N2B) = Uanis(N1A)
Uanis(C16B) = Uanis(C16A) = Uanis(C15B) = Uanis(C15A) = Uanis(C14B) =
Uanis(C14A)
Uanis(C17A) = Uanis(C17B) = Uanis(C18A) = Uanis(C18B) = Uanis(C19A) =
Uanis(C19B) = Uanis(C20A) = Uanis(C20B) = Uanis(C21B) = Uanis(C21A) =
Uanis(C22B) = Uanis(C22A)
3. Others
 Sof(N1B)=Sof(N2B)=Sof(N12B)=Sof(N13B)=1-FVAR(1)
 Sof(N12A)=Sof(N13A)=Sof(N1A)=Sof(N2A)=FVAR(1)
 Sof(Cu1B)=1-FVAR(2)
 Sof(Cu1A)=FVAR(2)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=1-
 FVAR(3)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=FVAR(3)
 Sof(C14B)=Sof(H14B)=Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(C17B)=Sof(C18B)=
 Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=
 Sof(C22B)=Sof(H22B)=1-FVAR(4)
 Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C21A)=Sof(H21A)=Sof(C18A)=
 Sof(H18A)=Sof(C17A)=Sof(C22A)=Sof(H22A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=
 Sof(C14A)=Sof(H14A)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C23(H23A,H23B), C24(H24A,H24B), C11(H11A,H11B), C13(H13A,
 H13B), C10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C33(H33), C27(H27), C29(H29), C32(H32), C20A(H20A), C31(H31),
 C30(H30), C19A(H19A), C14B(H14B), C21A(H21A), C16B(H16B), C1B(H1B), C18A(H18A),
  C2B(H2B), C3B(H3B), C22A(H22A), C4B(H4B), C5B(H5B), C8A(H8A), C9A(H9A),
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C8B(H8B), C9B(H9B),
 C16A(H16A), C14A(H14A), C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B),
 C22B(H22B)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_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
Cu1B Cu 0.56081(19) 0.6696(2) 0.2292(5) 0.0204(5) Uani 0.558(19) 1 d . . P A 2
F3 F 0.23462(18) 0.66700(9) 0.33974(15) 0.0594(5) Uani 1 1 d . . . . .
N5 N 0.74413(16) 0.66179(8) 0.23301(16) 0.0244(4) Uani 1 1 d . . . . .
N7 N 0.62181(16) 0.75600(9) 0.08539(15) 0.0256(4) Uani 1 1 d . . . . .
N8 N 0.44563(17) 0.87896(8) 0.04698(15) 0.0261(4) Uani 1 1 d . . . . .
N9 N 0.35413(17) 0.88786(9) 0.08910(16) 0.0289(5) Uani 1 1 d . . . . .
N11 N 0.6548(2) 0.70242(9) 0.44265(18) 0.0387(6) Uani 1 1 d . . . . .
N6 N 0.54213(17) 0.74181(10) 0.15097(18) 0.0352(5) Uani 1 1 d . . . . .
F4 F 0.07164(16) 0.70466(10) 0.2748(3) 0.1002(10) Uani 1 1 d . . . . .
N10 N 0.5580(2) 0.69028(10) 0.3860(2) 0.0438(6) Uani 1 1 d . . . . .
F2 F 0.23458(17) 0.75485(11) 0.2643(3) 0.1007(10) Uani 1 1 d . . . . .
C12 C 0.8047(2) 0.66791(10) 0.33250(19) 0.0267(5) Uani 1 1 d . . . . .
H12A H 0.8863 0.6747 0.3233 0.032 Uiso 1 1 calc R U . . .
H12B H 0.7981 0.6311 0.3696 0.032 Uiso 1 1 calc R U . . .
N3 N 0.50738(19) 0.59531(12) 0.2078(2) 0.0510(7) Uani 1 1 d . . . . .
C23 C 0.79114(19) 0.70558(10) 0.16447(18) 0.0251(5) Uani 1 1 d . . . . .
H23A H 0.8666 0.6922 0.1453 0.030 Uiso 1 1 calc R U . . .
H23B H 0.8022 0.7426 0.2009 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4989(2) 0.82698(10) 0.07772(18) 0.0254(5) Uani 1 1 d . . . . .
C25 C 0.5980(2) 0.80656(10) 0.03998(17) 0.0248(5) Uani 1 1 d . . . . .
H25 H 0.6408 0.8249 -0.0088 0.030 Uiso 1 1 calc R U . . .
N4 N 0.5802(2) 0.54949(11) 0.2031(2) 0.0537(8) Uani 1 1 d . . . . .
F1 F 0.2052(3) 0.67568(15) 0.17399(19) 0.1063(11) Uani 1 1 d . . . . .
C28 C 0.2977(2) 0.94011(10) 0.05748(19) 0.0286(5) Uani 1 1 d . . . . .
C24 C 0.7166(2) 0.71666(11) 0.07027(19) 0.0280(5) Uani 1 1 d . . . . .
H24A H 0.7640 0.7333 0.0189 0.034 Uiso 1 1 calc R U . . .
H24B H 0.6861 0.6792 0.0448 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7648(2) 0.60282(10) 0.1932(2) 0.0324(6) Uani 1 1 d . . . . .
H11A H 0.8469 0.5941 0.2026 0.039 Uiso 1 1 calc R U . . .
H11B H 0.7448 0.6028 0.1207 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3400(2) 0.97907(11) -0.01062(19) 0.0310(6) Uani 1 1 d . . . . .
H33 H 0.4108 0.9719 -0.0387 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7592(2) 0.71742(11) 0.3947(2) 0.0330(6) Uani 1 1 d . . . . .
H13A H 0.8181 0.7285 0.4467 0.040 Uiso 1 1 calc R U . . .
H13B H 0.7445 0.7515 0.3511 0.040 Uiso 1 1 calc R U . . .
N14 N -0.0517(3) 0.47367(13) 0.2589(2) 0.0549(7) Uani 1 1 d . . . . .
C27 C 0.4672(2) 0.78481(12) 0.1468(2) 0.0361(6) Uani 1 1 d . . . . .
H27 H 0.4019 0.7869 0.1848 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1946(2) 0.95074(11) 0.0996(2) 0.0350(6) Uani 1 1 d . . . . .
H29 H 0.1665 0.9243 0.1465 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2780(3) 1.02822(11) -0.0370(2) 0.0382(6) Uani 1 1 d . . . . .
H32 H 0.3063 1.0548 -0.0835 0.046 Uiso 1 1 calc R U . . .
C20A C 0.2819(5) 0.6277(4) 0.9408(6) 0.0268(6) Uani 0.472(3) 1 d . . P A 1
H20A H 0.2510 0.6187 1.0027 0.032 Uiso 0.472(3) 1 calc R U P A 1
C31 C 0.1748(3) 1.03889(12) 0.0040(2) 0.0433(7) Uani 1 1 d . . . . .
H31 H 0.1326 1.0726 -0.0149 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6982(2) 0.55475(11) 0.2418(3) 0.0435(7) Uani 1 1 d . . . . .
H10A H 0.7373 0.5174 0.2320 0.052 Uiso 1 1 calc R U . . .
H10B H 0.6991 0.5621 0.3144 0.052 Uiso 1 1 calc R U . . .
C34 C 0.0145(3) 0.50932(14) 0.2703(2) 0.0414(7) Uani 1 1 d . . . . .
C30 C 0.1329(2) 1.00043(12) 0.0726(2) 0.0417(7) Uani 1 1 d . . . . .
H30 H 0.0624 1.0080 0.1009 0.050 Uiso 1 1 calc R U . . .
C19A C 0.3908(6) 0.6495(3) 0.9402(5) 0.0268(6) Uani 0.472(3) 1 d . . P A 1
H19A H 0.4336 0.6565 1.0010 0.032 Uiso 0.472(3) 1 calc R U P A 1
C14B C 0.6205(4) 0.6961(2) 0.5322(4) 0.0213(7) Uani 0.528(3) 1 d . . P A 2
H14B H 0.6687 0.7015 0.5905 0.026 Uiso 0.528(3) 1 calc R U P A 2
C21A C 0.2172(5) 0.6188(3) 0.8541(5) 0.0268(6) Uani 0.472(3) 1 d . . P A 1
H21A H 0.1418 0.6047 0.8559 0.032 Uiso 0.472(3) 1 calc R U P A 1
C16B C 0.4667(4) 0.6755(2) 0.4350(4) 0.0213(7) Uani 0.528(3) 1 d . . P A 2
H16B H 0.3933 0.6644 0.4091 0.026 Uiso 0.528(3) 1 calc R U P A 2
C35 C 0.0952(3) 0.55617(16) 0.2857(3) 0.0568(9) Uani 1 1 d . . . . .
H35A H 0.0948 0.5803 0.2257 0.085 Uiso 1 1 calc R U . . .
H35B H 0.1713 0.5401 0.2996 0.085 Uiso 1 1 calc R U . . .
H35C H 0.0741 0.5799 0.3423 0.085 Uiso 1 1 calc R U . . .
C15B C 0.5074(4) 0.6807(2) 0.5346(5) 0.0213(7) Uani 0.528(3) 1 d . . P A 2
C1B C 0.1940(4) 0.3588(3) 0.1448(4) 0.0305(4) Uani 0.493(2) 1 d . . P A 2
H1B H 0.2464 0.3457 0.1963 0.037 Uiso 0.493(2) 1 calc R U P A 2
C18A C 0.4391(5) 0.6615(3) 0.8457(5) 0.0268(6) Uani 0.472(3) 1 d . . P A 1
H18A H 0.5143 0.6759 0.8428 0.032 Uiso 0.472(3) 1 calc R U P A 1
C2B C 0.1054(5) 0.3241(3) 0.1116(5) 0.0305(4) Uani 0.493(2) 1 d . . P A 2
H2B H 0.0964 0.2870 0.1408 0.037 Uiso 0.493(2) 1 calc R U P A 2
C3B C 0.0293(5) 0.3422(3) 0.0368(5) 0.0305(4) Uani 0.493(2) 1 d . . P A 2
H3B H -0.0312 0.3174 0.0145 0.037 Uiso 0.493(2) 1 calc R U P A 2
C17A C 0.3720(6) 0.6513(3) 0.7600(4) 0.0268(6) Uani 0.472(3) 1 d . . P A 1
C22A C 0.2631(6) 0.6305(2) 0.7649(4) 0.0268(6) Uani 0.472(3) 1 d . . P A 1
H22A H 0.2185 0.6241 0.7048 0.032 Uiso 0.472(3) 1 calc R U P A 1
C4B C 0.0404(5) 0.3970(2) -0.0070(4) 0.0305(4) Uani 0.493(2) 1 d . . P A 2
H4B H -0.0117 0.4096 -0.0591 0.037 Uiso 0.493(2) 1 calc R U P A 2
B1 B 0.1850(3) 0.70002(19) 0.2612(3) 0.0572(12) Uani 1 1 d . . . . .
C5B C 0.1319(5) 0.4335(3) 0.0287(5) 0.0305(4) Uani 0.493(2) 1 d . . P A 2
H5B H 0.1410 0.4712 0.0018 0.037 Uiso 0.493(2) 1 calc R U P A 2
C6B C 0.2068(5) 0.4129(3) 0.1030(4) 0.0305(4) Uani 0.493(2) 1 d . . P A 2
C7A C 0.4283(5) 0.5057(2) 0.1442(4) 0.0269(6) Uani 0.493(2) 1 d . . P A 1
C8A C 0.4140(5) 0.5638(3) 0.1664(4) 0.0269(6) Uani 0.493(2) 1 d . . P A 1
H8A H 0.3424 0.5820 0.1539 0.032 Uiso 0.493(2) 1 calc R U P A 1
C9A C 0.5430(5) 0.4945(2) 0.1604(4) 0.0269(6) Uani 0.493(2) 1 d . . P A 1
H9A H 0.5852 0.4606 0.1474 0.032 Uiso 0.493(2) 1 calc R U P A 1
N12A N 0.5099(5) 0.6730(2) 0.6630(4) 0.0240(6) Uani 0.516(2) 1 d . . P A 1
N1B N 0.3063(4) 0.44423(19) 0.1426(3) 0.0283(5) Uani 0.484(2) 1 d . . P A 2
N2B N 0.2940(4) 0.49749(19) 0.1333(4) 0.0283(5) Uani 0.484(2) 1 d . . P A 2
C1A C 0.1729(5) 0.3832(3) 0.1097(4) 0.0305(4) Uani 0.507(2) 1 d . . P A 1
H1A H 0.2348 0.3721 0.1538 0.037 Uiso 0.507(2) 1 calc R U P A 1
N13A N 0.4086(4) 0.66231(17) 0.6596(3) 0.0240(6) Uani 0.516(2) 1 d . . P A 1
N12B N 0.4400(4) 0.67048(18) 0.6148(4) 0.0240(6) Uani 0.484(2) 1 d . . P A 2
N13B N 0.4952(5) 0.6658(2) 0.7008(4) 0.0240(6) Uani 0.484(2) 1 d . . P A 2
C2A C 0.0858(5) 0.3431(3) 0.0822(5) 0.0305(4) Uani 0.507(2) 1 d . . P A 1
H2A H 0.0888 0.3050 0.1088 0.037 Uiso 0.507(2) 1 calc R U P A 1
Cu1A Cu 0.5660(2) 0.6810(3) 0.2558(6) 0.0197(7) Uani 0.442(19) 1 d . . P A 1
C3A C -0.0029(5) 0.3591(3) 0.0174(4) 0.0305(4) Uani 0.507(2) 1 d . . P A 1
H3A H -0.0590 0.3312 -0.0023 0.037 Uiso 0.507(2) 1 calc R U P A 1
C4A C -0.0121(5) 0.4156(2) -0.0200(4) 0.0305(4) Uani 0.507(2) 1 d . . P A 1
H4A H -0.0752 0.4268 -0.0626 0.037 Uiso 0.507(2) 1 calc R U P A 1
C5A C 0.0739(4) 0.4551(2) 0.0069(4) 0.0305(4) Uani 0.507(2) 1 d . . P A 1
H5A H 0.0701 0.4935 -0.0185 0.037 Uiso 0.507(2) 1 calc R U P A 1
C6A C 0.1664(5) 0.4382(3) 0.0718(5) 0.0305(4) Uani 0.507(2) 1 d . . P A 1
C7B C 0.3955(5) 0.5270(2) 0.1676(4) 0.0269(6) Uani 0.507(2) 1 d . . P A 2
C8B C 0.3967(5) 0.5852(2) 0.1893(4) 0.0269(6) Uani 0.507(2) 1 d . . P A 2
H8B H 0.3349 0.6115 0.1908 0.032 Uiso 0.507(2) 1 calc R U P A 2
C9B C 0.5071(5) 0.5078(2) 0.1848(4) 0.0269(6) Uani 0.507(2) 1 d . . P A 2
H9B H 0.5279 0.4680 0.1834 0.032 Uiso 0.507(2) 1 calc R U P A 2
N1A N 0.2486(4) 0.48239(18) 0.0944(3) 0.0283(5) Uani 0.516(2) 1 d . . P A 1
N2A N 0.3483(4) 0.46296(18) 0.1147(3) 0.0283(5) Uani 0.516(2) 1 d . . P A 1
C16A C 0.4934(5) 0.6821(2) 0.4691(5) 0.0213(7) Uani 0.472(3) 1 d . . P A 1
H16A H 0.4142 0.6747 0.4614 0.026 Uiso 0.472(3) 1 calc R U P A 1
C15A C 0.5490(5) 0.6850(2) 0.5637(5) 0.0213(7) Uani 0.472(3) 1 d . . P A 1
C14A C 0.6605(5) 0.7005(3) 0.5503(5) 0.0213(7) Uani 0.472(3) 1 d . . P A 1
H14A H 0.7219 0.7077 0.5975 0.026 Uiso 0.472(3) 1 calc R U P A 1
C17B C 0.4258(5) 0.6543(2) 0.7802(4) 0.0268(6) Uani 0.528(3) 1 d . . P A 2
C18B C 0.4774(5) 0.6635(2) 0.8738(4) 0.0268(6) Uani 0.528(3) 1 d . . P A 2
H18B H 0.5522 0.6788 0.8799 0.032 Uiso 0.528(3) 1 calc R U P A 2
C19B C 0.4222(5) 0.6509(3) 0.9574(4) 0.0268(6) Uani 0.528(3) 1 d . . P A 2
H19B H 0.4590 0.6572 1.0212 0.032 Uiso 0.528(3) 1 calc R U P A 2
C20B C 0.3127(5) 0.6289(3) 0.9503(5) 0.0268(6) Uani 0.528(3) 1 d . . P A 2
H20B H 0.2743 0.6206 1.0089 0.032 Uiso 0.528(3) 1 calc R U P A 2
C21B C 0.2591(5) 0.6190(3) 0.8564(4) 0.0268(6) Uani 0.528(3) 1 d . . P A 2
H21B H 0.1847 0.6032 0.8505 0.032 Uiso 0.528(3) 1 calc R U P A 2
C22B C 0.3172(5) 0.6329(2) 0.7696(4) 0.0268(6) Uani 0.528(3) 1 d . . P A 2
H22B H 0.2812 0.6275 0.7053 0.032 Uiso 0.528(3) 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
Cu1B N5 2.169(3) . ?
Cu1B N6 1.975(3) . ?
Cu1B N10 2.165(7) . ?
Cu1B N3 1.842(6) . ?
F3 B1 1.403(4) . ?
N5 C12 1.487(3) . ?
N5 C23 1.495(3) . ?
N5 C11 1.487(3) . ?
N5 Cu1A 2.187(3) . ?
N7 N6 1.365(3) . ?
N7 C25 1.339(3) . ?
N7 C24 1.464(3) . ?
N8 N9 1.265(3) . ?
N8 C26 1.405(3) . ?
N9 C28 1.430(3) . ?
N11 N10 1.366(4) . ?
N11 C13 1.464(3) . ?
N11 C14B 1.300(6) . ?
N11 C14A 1.446(7) . ?
N6 C27 1.328(3) . ?
N6 Cu1A 1.997(4) . ?
F4 B1 1.365(4) . ?
N10 C16B 1.339(6) . ?
N10 Cu1A 1.772(9) . ?
N10 C16A 1.401(7) . ?
F2 B1 1.393(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.531(3) . ?
N3 N4 1.366(4) . ?
N3 C8A 1.408(6) . ?
N3 Cu1A 2.179(8) . ?
N3 C8B 1.336(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(3) . ?
C26 C25 1.384(3) . ?
C26 C27 1.410(3) . ?
C25 H25 0.9500 . ?
N4 C10 1.465(3) . ?
N4 C9A 1.449(6) . ?
N4 C9B 1.306(6) . ?
F1 B1 1.334(6) . ?
C28 C33 1.396(4) . ?
C28 C29 1.393(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.527(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N14 C34 1.138(4) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.387(4) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.381(8) . ?
C20A C21A 1.372(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C34 C35 1.448(5) . ?
C30 H30 0.9500 . ?
C19A H19A 0.9500 . ?
C19A C18A 1.448(9) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.384(7) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.370(8) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.402(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C15B N12B 1.395(8) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.372(8) . ?
C1B C6B 1.380(8) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.381(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.374(9) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.404(8) . ?
C17A C22A 1.377(8) . ?
C17A N13A 1.463(8) . ?
C22A H22A 0.9500 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.431(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.380(9) . ?
C6B N1B 1.454(7) . ?
C7A C8A 1.385(8) . ?
C7A C9A 1.382(8) . ?
C7A N2A 1.406(7) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
N12A N13A 1.220(8) . ?
N12A C15A 1.463(8) . ?
N1B N2B 1.242(6) . ?
N2B C7B 1.430(7) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.415(8) . ?
C1A C6A 1.366(9) . ?
N12B N13B 1.299(9) . ?
N13B C17B 1.407(7) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.374(8) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.400(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.394(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.413(8) . ?
C6A N1A 1.428(7) . ?
C7B C8B 1.375(8) . ?
C7B C9B 1.396(7) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
N1A N2A 1.274(6) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.399(8) . ?
C15A C14A 1.385(7) . ?
C14A H14A 0.9500 . ?
C17B C18B 1.383(7) . ?
C17B C22B 1.374(8) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.363(8) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.386(7) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.399(7) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.422(8) . ?
C22B H22B 0.9500 . ?

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
N6 Cu1B N5 99.41(12) . . ?
N6 Cu1B N10 109.0(3) . . ?
N10 Cu1B N5 93.8(2) . . ?
N3 Cu1B N5 105.0(2) . . ?
N3 Cu1B N6 132.4(4) . . ?
N3 Cu1B N10 109.44(16) . . ?
C12 N5 Cu1B 116.2(2) . . ?
C12 N5 C23 108.30(18) . . ?
C12 N5 Cu1A 105.8(3) . . ?
C23 N5 Cu1B 109.51(14) . . ?
C23 N5 Cu1A 110.07(15) . . ?
C11 N5 Cu1B 104.6(2) . . ?
C11 N5 C12 109.26(18) . . ?
C11 N5 C23 108.76(19) . . ?
C11 N5 Cu1A 114.5(3) . . ?
N6 N7 C24 120.07(19) . . ?
C25 N7 N6 111.65(19) . . ?
C25 N7 C24 128.3(2) . . ?
N9 N8 C26 112.7(2) . . ?
N8 N9 C28 113.5(2) . . ?
N10 N11 C13 120.1(2) . . ?
N10 N11 C14A 122.8(3) . . ?
C14B N11 N10 101.4(3) . . ?
C14B N11 C13 138.5(3) . . ?
C14A N11 C13 117.1(3) . . ?
N7 N6 Cu1B 119.08(18) . . ?
N7 N6 Cu1A 123.35(18) . . ?
C27 N6 Cu1B 134.9(2) . . ?
C27 N6 N7 106.0(2) . . ?
C27 N6 Cu1A 128.4(2) . . ?
N11 N10 Cu1B 121.97(17) . . ?
N11 N10 Cu1A 119.1(2) . . ?
N11 N10 C16A 93.4(3) . . ?
C16B N10 Cu1B 118.8(3) . . ?
C16B N10 N11 116.7(3) . . ?
C16A N10 Cu1A 146.5(4) . . ?
N5 C12 H12A 108.9 . . ?
N5 C12 H12B 108.9 . . ?
N5 C12 C13 113.4(2) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
N4 N3 Cu1B 121.08(18) . . ?
N4 N3 C8A 93.6(3) . . ?
N4 N3 Cu1A 121.70(18) . . ?
C8A N3 Cu1A 144.4(3) . . ?
C8B N3 Cu1B 120.9(3) . . ?
C8B N3 N4 117.9(3) . . ?
N5 C23 H23A 108.7 . . ?
N5 C23 H23B 108.7 . . ?
N5 C23 C24 114.16(19) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
N8 C26 C27 130.7(2) . . ?
C25 C26 N8 123.8(2) . . ?
C25 C26 C27 105.5(2) . . ?
N7 C25 C26 106.8(2) . . ?
N7 C25 H25 126.6 . . ?
C26 C25 H25 126.6 . . ?
N3 N4 C10 120.5(2) . . ?
N3 N4 C9A 121.2(3) . . ?
C9A N4 C10 118.3(3) . . ?
C9B N4 N3 99.7(3) . . ?
C9B N4 C10 137.1(3) . . ?
C33 C28 N9 124.1(2) . . ?
C29 C28 N9 115.5(2) . . ?
C29 C28 C33 120.5(2) . . ?
N7 C24 C23 113.5(2) . . ?
N7 C24 H24A 108.9 . . ?
N7 C24 H24B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N5 C11 H11A 108.7 . . ?
N5 C11 H11B 108.7 . . ?
N5 C11 C10 114.3(2) . . ?
H11A C11 H11B 107.6 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
N11 C13 C12 113.2(2) . . ?
N11 C13 H13A 108.9 . . ?
N11 C13 H13B 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N6 C27 C26 110.0(2) . . ?
N6 C27 H27 125.0 . . ?
C26 C27 H27 125.0 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.5(3) . . ?
C31 C32 H32 119.8 . . ?
C19A C20A H20A 119.3 . . ?
C21A C20A H20A 119.3 . . ?
C21A C20A C19A 121.5(6) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.3(2) . . ?
C30 C31 H31 119.9 . . ?
N4 C10 C11 114.2(2) . . ?
N4 C10 H10A 108.7 . . ?
N4 C10 H10B 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N14 C34 C35 177.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C20A C19A H19A 120.4 . . ?
C20A C19A C18A 119.2(5) . . ?
C18A C19A H19A 120.4 . . ?
N11 C14B H14B 123.1 . . ?
N11 C14B C15B 113.8(4) . . ?
C15B C14B H14B 123.1 . . ?
C20A C21A H21A 120.5 . . ?
C22A C21A C20A 119.1(6) . . ?
C22A C21A H21A 120.5 . . ?
N10 C16B H16B 129.0 . . ?
N10 C16B C15B 101.9(4) . . ?
C15B C16B H16B 129.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14B C15B C16B 106.1(4) . . ?
C14B C15B N12B 130.9(5) . . ?
N12B C15B C16B 123.0(5) . . ?
C2B C1B H1B 120.2 . . ?
C2B C1B C6B 119.6(6) . . ?
C6B C1B H1B 120.2 . . ?
C19A C18A H18A 121.2 . . ?
C17A C18A C19A 117.6(5) . . ?
C17A C18A H18A 121.2 . . ?
C1B C2B H2B 119.5 . . ?
C1B C2B C3B 121.0(6) . . ?
C3B C2B H2B 119.5 . . ?
C2B C3B H3B 119.7 . . ?
C2B C3B C4B 120.5(6) . . ?
C4B C3B H3B 119.7 . . ?
C18A C17A N13A 123.7(6) . . ?
C22A C17A C18A 120.8(5) . . ?
C22A C17A N13A 115.5(5) . . ?
C21A C22A C17A 121.8(5) . . ?
C21A C22A H22A 119.1 . . ?
C17A C22A H22A 119.1 . . ?
C3B C4B H4B 120.8 . . ?
C3B C4B C5B 118.4(6) . . ?
C5B C4B H4B 120.8 . . ?
F4 B1 F3 108.2(3) . . ?
F4 B1 F2 109.8(3) . . ?
F2 B1 F3 108.3(4) . . ?
F1 B1 F3 110.2(3) . . ?
F1 B1 F4 112.1(4) . . ?
F1 B1 F2 108.2(3) . . ?
C4B C5B H5B 120.7 . . ?
C6B C5B C4B 118.7(5) . . ?
C6B C5B H5B 120.7 . . ?
C1B C6B N1B 113.9(5) . . ?
C5B C6B C1B 121.8(5) . . ?
C5B C6B N1B 124.4(6) . . ?
C8A C7A N2A 130.5(5) . . ?
C9A C7A C8A 106.1(5) . . ?
C9A C7A N2A 123.3(5) . . ?
N3 C8A H8A 120.6 . . ?
C7A C8A N3 118.8(5) . . ?
C7A C8A H8A 120.6 . . ?
N4 C9A H9A 130.1 . . ?
C7A C9A N4 99.8(4) . . ?
C7A C9A H9A 130.1 . . ?
N13A N12A C15A 111.3(5) . . ?
N2B N1B C6B 111.6(5) . . ?
N1B N2B C7B 110.3(4) . . ?
C2A C1A H1A 120.5 . . ?
C6A C1A H1A 120.5 . . ?
C6A C1A C2A 119.0(6) . . ?
N12A N13A C17A 110.0(5) . . ?
N13B N12B C15B 115.0(5) . . ?
N12B N13B C17B 114.0(5) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.4(5) . . ?
C3A C2A H2A 119.8 . . ?
N6 Cu1A N5 98.12(16) . . ?
N6 Cu1A N3 113.5(4) . . ?
N10 Cu1A N5 105.6(3) . . ?
N10 Cu1A N6 126.8(4) . . ?
N10 Cu1A N3 111.63(17) . . ?
N3 Cu1A N5 93.8(3) . . ?
C2A C3A H3A 119.4 . . ?
C2A C3A C4A 121.2(5) . . ?
C4A C3A H3A 119.4 . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A C3A 118.3(5) . . ?
C5A C4A H4A 120.8 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.3(5) . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A C5A 120.7(5) . . ?
C1A C6A N1A 124.1(6) . . ?
C5A C6A N1A 115.2(5) . . ?
C8B C7B N2B 122.1(5) . . ?
C8B C7B C9B 106.0(5) . . ?
C9B C7B N2B 131.9(5) . . ?
N3 C8B C7B 102.0(5) . . ?
N3 C8B H8B 129.0 . . ?
C7B C8B H8B 129.0 . . ?
N4 C9B C7B 113.8(5) . . ?
N4 C9B H9B 123.1 . . ?
C7B C9B H9B 123.1 . . ?
N2A N1A C6A 113.7(4) . . ?
N1A N2A C7A 114.3(4) . . ?
N10 C16A H16A 121.0 . . ?
C15A C16A N10 118.0(4) . . ?
C15A C16A H16A 121.0 . . ?
C16A C15A N12A 131.6(5) . . ?
C14A C15A N12A 121.2(5) . . ?
C14A C15A C16A 107.1(5) . . ?
N11 C14A H14A 130.7 . . ?
C15A C14A N11 98.5(4) . . ?
C15A C14A H14A 130.7 . . ?
C18B C17B N13B 114.6(5) . . ?
C22B C17B N13B 124.8(5) . . ?
C22B C17B C18B 120.6(5) . . ?
C17B C18B H18B 119.6 . . ?
C19B C18B C17B 120.8(5) . . ?
C19B C18B H18B 119.6 . . ?
C18B C19B H19B 119.7 . . ?
C18B C19B C20B 120.6(5) . . ?
C20B C19B H19B 119.7 . . ?
C19B C20B H20B 120.2 . . ?
C19B C20B C21B 119.5(6) . . ?
C21B C20B H20B 120.2 . . ?
C20B C21B H21B 120.3 . . ?
C20B C21B C22B 119.4(5) . . ?
C22B C21B H21B 120.3 . . ?
C17B C22B C21B 119.1(5) . . ?
C17B C22B H22B 120.4 . . ?
C21B C22B H22B 120.4 . . ?

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
Cu1B N5 C12 C13 -42.8(3) . . . . ?
Cu1B N5 C23 C24 -35.6(3) . . . . ?
Cu1B N5 C11 C10 -49.8(3) . . . . ?
Cu1B N6 C27 C26 178.1(4) . . . . ?
Cu1B N10 C16B C15B 164.5(3) . . . . ?
Cu1B N3 N4 C10 17.3(4) . . . . ?
Cu1B N3 N4 C9B -178.3(4) . . . . ?
Cu1B N3 C8B C7B 173.7(4) . . . . ?
N5 Cu1B N3 N4 3.3(4) . . . . ?
N5 Cu1B N3 C8B -171.8(3) . . . . ?
N5 C12 C13 N11 79.3(3) . . . . ?
N5 C23 C24 N7 80.1(3) . . . . ?
N5 C11 C10 N4 80.5(3) . . . . ?
N7 N6 C27 C26 0.2(3) . . . . ?
N8 N9 C28 C33 -2.1(3) . . . . ?
N8 N9 C28 C29 178.0(2) . . . . ?
N8 C26 C25 N7 -179.1(2) . . . . ?
N8 C26 C27 N6 178.7(3) . . . . ?
N9 N8 C26 C25 177.7(2) . . . . ?
N9 N8 C26 C27 -0.6(4) . . . . ?
N9 C28 C33 C32 179.4(2) . . . . ?
N9 C28 C29 C30 -179.4(2) . . . . ?
N11 N10 C16B C15B 2.3(4) . . . . ?
N11 N10 Cu1A N5 19.9(3) . . . . ?
N11 N10 Cu1A N6 -93.1(3) . . . . ?
N11 N10 Cu1A N3 120.6(2) . . . . ?
N11 N10 C16A C15A -4.1(5) . . . . ?
N11 C14B C15B C16B 1.4(6) . . . . ?
N11 C14B C15B N12B -179.4(5) . . . . ?
N6 Cu1B N3 N4 121.6(3) . . . . ?
N6 Cu1B N3 C8B -53.6(5) . . . . ?
N6 N7 C25 C26 0.6(3) . . . . ?
N6 N7 C24 C23 -60.5(3) . . . . ?
N10 Cu1B N3 N4 -96.3(3) . . . . ?
N10 Cu1B N3 C8B 88.6(4) . . . . ?
N10 N11 C13 C12 -64.1(3) . . . . ?
N10 N11 C14B C15B -0.1(4) . . . . ?
N10 N11 C14A C15A -0.4(5) . . . . ?
N10 C16B C15B C14B -2.1(5) . . . . ?
N10 C16B C15B N12B 178.7(4) . . . . ?
N10 C16A C15A N12A -173.0(5) . . . . ?
N10 C16A C15A C14A 4.4(6) . . . . ?
C12 N5 C23 C24 -163.27(19) . . . . ?
C12 N5 C11 C10 75.3(2) . . . . ?
N3 N4 C10 C11 -58.6(4) . . . . ?
N3 N4 C9A C7A -5.9(5) . . . . ?
N3 N4 C9B C7B 6.6(5) . . . . ?
C23 N5 C12 C13 80.9(2) . . . . ?
C23 N5 C11 C10 -166.7(2) . . . . ?
C26 N8 N9 C28 -179.0(2) . . . . ?
C25 N7 N6 Cu1B -178.8(3) . . . . ?
C25 N7 N6 C27 -0.5(3) . . . . ?
C25 N7 N6 Cu1A -164.6(4) . . . . ?
C25 N7 C24 C23 121.4(3) . . . . ?
C25 C26 C27 N6 0.2(3) . . . . ?
N4 N3 C8A C7A 2.7(5) . . . . ?
N4 N3 C8B C7B -1.6(5) . . . . ?
C28 C33 C32 C31 0.2(4) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C24 N7 N6 Cu1B 2.8(4) . . . . ?
C24 N7 N6 C27 -178.8(2) . . . . ?
C24 N7 N6 Cu1A 17.0(4) . . . . ?
C24 N7 C25 C26 178.8(2) . . . . ?
C11 N5 C12 C13 -160.8(2) . . . . ?
C11 N5 C23 C24 78.1(2) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C33 C32 C31 C30 0.4(4) . . . . ?
C13 N11 N10 Cu1B 16.8(3) . . . . ?
C13 N11 N10 C16B 178.4(3) . . . . ?
C13 N11 N10 Cu1A 10.5(4) . . . . ?
C13 N11 N10 C16A -178.2(3) . . . . ?
C13 N11 C14B C15B -179.9(3) . . . . ?
C13 N11 C14A C15A -179.6(3) . . . . ?
C27 C26 C25 N7 -0.4(3) . . . . ?
C29 C28 C33 C32 -0.7(4) . . . . ?
C32 C31 C30 C29 -0.4(4) . . . . ?
C20A C19A C18A C17A 1.1(8) . . . . ?
C20A C21A C22A C17A -0.4(9) . . . . ?
C10 N4 C9A C7A 173.7(3) . . . . ?
C10 N4 C9B C7B 166.7(4) . . . . ?
C19A C20A C21A C22A 1.5(9) . . . . ?
C19A C18A C17A C22A 0.1(8) . . . . ?
C19A C18A C17A N13A 178.9(5) . . . . ?
C14B N11 N10 Cu1B -163.1(3) . . . . ?
C14B N11 N10 C16B -1.5(4) . . . . ?
C14B N11 C13 C12 115.7(5) . . . . ?
C14B C15B N12B N13B -12.1(8) . . . . ?
C21A C20A C19A C18A -1.9(9) . . . . ?
C16B C15B N12B N13B 166.9(5) . . . . ?
C15B N12B N13B C17B -178.7(4) . . . . ?
C1B C2B C3B C4B -0.5(8) . . . . ?
C1B C6B N1B N2B -155.0(5) . . . . ?
C18A C17A C22A C21A -0.4(9) . . . . ?
C18A C17A N13A N12A 10.2(7) . . . . ?
C2B C1B C6B C5B 0.6(8) . . . . ?
C2B C1B C6B N1B -178.0(5) . . . . ?
C2B C3B C4B C5B -0.4(8) . . . . ?
C3B C4B C5B C6B 1.4(8) . . . . ?
C22A C17A N13A N12A -171.0(5) . . . . ?
C4B C5B C6B C1B -1.5(8) . . . . ?
C4B C5B C6B N1B 176.9(5) . . . . ?
C5B C6B N1B N2B 26.4(7) . . . . ?
C6B C1B C2B C3B 0.4(8) . . . . ?
C6B N1B N2B C7B -176.6(4) . . . . ?
C8A N3 N4 C10 -177.4(4) . . . . ?
C8A N3 N4 C9A 2.2(4) . . . . ?
C8A C7A C9A N4 6.4(5) . . . . ?
C8A C7A N2A N1A 8.9(8) . . . . ?
C9A N4 C10 C11 121.8(4) . . . . ?
C9A C7A C8A N3 -6.5(7) . . . . ?
C9A C7A N2A N1A -173.7(5) . . . . ?
N12A C15A C14A N11 175.6(5) . . . . ?
N1B N2B C7B C8B -163.3(5) . . . . ?
N1B N2B C7B C9B 17.8(8) . . . . ?
N2B C7B C8B N3 -173.9(5) . . . . ?
N2B C7B C9B N4 171.0(5) . . . . ?
C1A C2A C3A C4A -2.5(8) . . . . ?
C1A C6A N1A N2A 29.2(7) . . . . ?
N13A C17A C22A C21A -179.3(5) . . . . ?
N13A N12A C15A C16A -5.4(8) . . . . ?
N13A N12A C15A C14A 177.4(5) . . . . ?
N12B N13B C17B C18B -164.6(5) . . . . ?
N12B N13B C17B C22B 18.5(8) . . . . ?
N13B C17B C18B C19B -176.2(5) . . . . ?
N13B C17B C22B C21B 175.3(5) . . . . ?
C2A C1A C6A C5A 0.6(8) . . . . ?
C2A C1A C6A N1A 179.6(5) . . . . ?
C2A C3A C4A C5A 2.6(8) . . . . ?
Cu1A N5 C12 C13 -37.0(2) . . . . ?
Cu1A N5 C23 C24 -48.1(3) . . . . ?
Cu1A N5 C11 C10 -43.1(3) . . . . ?
Cu1A N6 C27 C26 163.2(3) . . . . ?
Cu1A N10 C16A C15A 162.1(4) . . . . ?
Cu1A N3 N4 C10 7.5(4) . . . . ?
Cu1A N3 N4 C9A -172.9(4) . . . . ?
Cu1A N3 C8A C7A 175.6(4) . . . . ?
C3A C4A C5A C6A -1.1(8) . . . . ?
C4A C5A C6A C1A -0.5(8) . . . . ?
C4A C5A C6A N1A -179.6(4) . . . . ?
C5A C6A N1A N2A -151.8(5) . . . . ?
C6A C1A C2A C3A 0.8(8) . . . . ?
C6A N1A N2A C7A -175.6(5) . . . . ?
C8B N3 N4 C10 -167.5(4) . . . . ?
C8B N3 N4 C9B -3.1(5) . . . . ?
C8B C7B C9B N4 -8.1(6) . . . . ?
C9B N4 C10 C11 144.3(5) . . . . ?
C9B C7B C8B N3 5.3(5) . . . . ?
N2A C7A C8A N3 171.1(5) . . . . ?
N2A C7A C9A N4 -171.5(5) . . . . ?
C16A N10 Cu1A N5 -144.2(5) . . . . ?
C16A N10 Cu1A N6 102.7(6) . . . . ?
C16A N10 Cu1A N3 -43.6(6) . . . . ?
C16A C15A C14A N11 -2.1(5) . . . . ?
C15A N12A N13A C17A -179.2(4) . . . . ?
C14A N11 N10 Cu1A -168.7(4) . . . . ?
C14A N11 N10 C16A 2.6(4) . . . . ?
C14A N11 C13 C12 115.1(4) . . . . ?
C17B C18B C19B C20B -0.4(8) . . . . ?
C18B C17B C22B C21B -1.4(7) . . . . ?
C18B C19B C20B C21B 0.7(8) . . . . ?
C19B C20B C21B C22B -1.3(8) . . . . ?
C20B C21B C22B C17B 1.7(7) . . . . ?
C22B C17B C18B C19B 0.8(8) . . . . ?


_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 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.892
####################################################################### 
# 
# 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_C1-PF6
_database_code_depnum_ccdc_archive 'CCDC 2232646'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kumar Thakur'
;IISERM
India
;
_audit_update_record             
;
2022-12-24 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-01-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 Cu1 N13, F6 P1'
_chemical_formula_sum            'C33 H33 Cu F6 N13 P'
_chemical_formula_weight         820.23
_chemical_absolute_configuration ?
_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 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   13.3299(5)
_cell_length_b                   13.3299(5)
_cell_length_c                   12.0695(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1857.26(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      25.6680
_cell_measurement_theta_min      3.4970
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21255
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.750
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 -90.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 150.00  624
  3  ω    -69.00  17.10   0.30   10.00    --   29.89  54.00  30.00  287
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0561164000
_diffrn_orient_matrix_UB_12      0.0405994000
_diffrn_orient_matrix_UB_13      -0.0195661000
_diffrn_orient_matrix_UB_21      0.0234029000
_diffrn_orient_matrix_UB_22      0.0010724000
_diffrn_orient_matrix_UB_23      0.0530792000
_diffrn_orient_matrix_UB_31      0.0090116000
_diffrn_orient_matrix_UB_32      -0.0460770000
_diffrn_orient_matrix_UB_33      -0.0159379000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                3369
_reflns_number_total             4391
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1375 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+0.5657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9A) = Uanis(C9B) = Uanis(C8B) = Uanis(C8A)
Uanis(C6B) = Uanis(C6A) = Uanis(C5A) = Uanis(C5B) = Uanis(C4B) = Uanis(C4A) =
Uanis(C3B) = Uanis(C2B) = Uanis(C3A) = Uanis(C2A) = Uanis(C1A) = Uanis(C1B)
Uanis(C7B) = Uanis(C7A)
Uanis(N2B) = Uanis(N2A) = Uanis(N1B) = Uanis(N1A)
Uanis(F2A) = Uanis(F2B) = Uanis(F1A) = Uanis(F1B)
3. Others
 Sof(N1B)=Sof(N2B)=1-FVAR(1)
 Sof(N1A)=Sof(N2A)=FVAR(1)
 Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=1-FVAR(2)
 Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=FVAR(2)
 Sof(C6B)=1-FVAR(3)
 Sof(C6A)=FVAR(3)
 Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=
 Sof(C1B)=Sof(H1B)=1-FVAR(4)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=FVAR(4)
 Sof(F2B)=Sof(F1B)=1-FVAR(5)
 Sof(F2A)=Sof(F1A)=FVAR(5)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C8B(H8B), C9B(H9B),
 C5B(H5B), C4B(H4B), C3B(H3B), C2B(H2B), C1B(H1B), C8A(H8A), C9A(H9A)
;
_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 -0.3333 0.3333 0.36584(5) 0.0521(2) Uani 1 3 d S T P . .
C1A C 0.2802(8) 0.9689(7) 0.5364(9) 0.0781(9) Uani 0.672(6) 1 d . . P A 1
H1A H 0.3071 0.9618 0.4655 0.094 Uiso 0.672(6) 1 calc R U P A 1
C2A C 0.3510(8) 1.0564(7) 0.6059(9) 0.0781(9) Uani 0.672(6) 1 d . . P A 1
H2A H 0.4283 1.1082 0.5833 0.094 Uiso 0.672(6) 1 calc R U P A 1
N3 N -0.0985(3) 0.5126(3) 0.3102(3) 0.0556(7) Uani 1 1 d . . . . .
N4 N -0.1772(3) 0.4674(3) 0.3937(3) 0.0589(8) Uani 1 1 d . . . . .
N5 N -0.3333 0.3333 0.1856(4) 0.0449(10) Uani 1 3 d S T P . .
C3A C 0.3144(9) 1.0729(8) 0.7086(10) 0.0781(9) Uani 0.672(6) 1 d . . P A 1
H3A H 0.3658 1.1351 0.7550 0.094 Uiso 0.672(6) 1 calc R U P A 1
C4A C 0.2038(8) 0.9986(6) 0.7419(9) 0.0781(9) Uani 0.672(6) 1 d . . P A 1
H4A H 0.1760 1.0101 0.8105 0.094 Uiso 0.672(6) 1 calc R U P A 1
C5A C 0.1295(9) 0.9022(7) 0.6713(9) 0.0781(9) Uani 0.672(6) 1 d . . P A 1
H5A H 0.0533 0.8467 0.6939 0.094 Uiso 0.672(6) 1 calc R U P A 1
C6A C 0.1729(9) 0.8931(7) 0.5691(9) 0.0781(9) Uani 0.661(12) 1 d . . P A 1
C7B C -0.0113(18) 0.6515(18) 0.4145(17) 0.0500(15) Uani 0.299(16) 1 d . . P A 2
N1B N 0.0449(7) 0.7666(7) 0.5766(9) 0.0635(10) Uani 0.436(6) 1 d . . P A 2
N2B N 0.0714(9) 0.7596(9) 0.4800(11) 0.0635(10) Uani 0.436(6) 1 d . . P A 2
C10 C -0.1166(4) 0.4496(4) 0.2064(4) 0.0595(9) Uani 1 1 d . . . . .
H10A H -0.1247 0.3731 0.2229 0.071 Uiso 1 1 calc R U . . .
H10B H -0.0472 0.4928 0.1592 0.071 Uiso 1 1 calc R U . . .
C11 C -0.2229(4) 0.4313(4) 0.1422(3) 0.0542(9) Uani 1 1 d . . . . .
H11A H -0.2271 0.5033 0.1453 0.065 Uiso 1 1 calc R U . . .
H11B H -0.2140 0.4162 0.0635 0.065 Uiso 1 1 calc R U . . .
P1 P 0.3333 0.6667 0.28663(12) 0.0447(3) Uani 1 3 d S T P . .
C8B C -0.1125(18) 0.5690(19) 0.4577(15) 0.0527(11) Uani 0.299(16) 1 d . . P A 2
H8B H -0.1391 0.5786 0.5278 0.063 Uiso 0.299(16) 1 calc R U P A 2
C9B C -0.0007(16) 0.6179(16) 0.3115(16) 0.0527(11) Uani 0.299(16) 1 d . . P A 2
H9B H 0.0575 0.6563 0.2568 0.063 Uiso 0.299(16) 1 calc R U P A 2
C7A C -0.0321(7) 0.6330(7) 0.4554(7) 0.0500(15) Uani 0.701(16) 1 d . . P A 1
C6B C 0.1262(18) 0.8711(16) 0.636(2) 0.0781(9) Uani 0.339(12) 1 d . . P A 2
C5B C 0.0889(17) 0.8898(14) 0.7476(18) 0.0781(9) Uani 0.328(6) 1 d . . P A 2
H5B H 0.0126 0.8375 0.7725 0.094 Uiso 0.328(6) 1 calc R U P A 2
C4B C 0.1644(16) 0.9836(14) 0.8171(17) 0.0781(9) Uani 0.328(6) 1 d . . P A 2
H4B H 0.1408 0.9931 0.8887 0.094 Uiso 0.328(6) 1 calc R U P A 2
C3B C 0.2705(17) 1.0584(14) 0.7777(19) 0.0781(9) Uani 0.328(6) 1 d . . P A 2
H3B H 0.3196 1.1236 0.8221 0.094 Uiso 0.328(6) 1 calc R U P A 2
C2B C 0.312(2) 1.0469(16) 0.679(2) 0.0781(9) Uani 0.328(6) 1 d . . P A 2
H2B H 0.3889 1.1002 0.6569 0.094 Uiso 0.328(6) 1 calc R U P A 2
C1B C 0.2326(17) 0.9475(14) 0.6059(18) 0.0781(9) Uani 0.328(6) 1 d . . P A 2
H1B H 0.2600 0.9394 0.5357 0.094 Uiso 0.328(6) 1 calc R U P A 2
N1A N 0.1102(7) 0.8038(6) 0.4886(7) 0.0635(10) Uani 0.564(6) 1 d . . P A 1
N2A N 0.0252(7) 0.7174(6) 0.5304(7) 0.0635(10) Uani 0.564(6) 1 d . . P A 1
C8A C -0.1381(7) 0.5360(7) 0.4821(7) 0.0527(11) Uani 0.701(16) 1 d . . P A 1
H8A H -0.1760 0.5214 0.5518 0.063 Uiso 0.701(16) 1 calc R U P A 1
C9A C -0.0089(7) 0.6137(6) 0.3483(7) 0.0527(11) Uani 0.701(16) 1 d . . P A 1
H9A H 0.0592 0.6634 0.3076 0.063 Uiso 0.701(16) 1 calc R U P A 1
F2B F 0.3249(7) 0.7543(9) 0.3732(7) 0.0710(8) Uani 0.522(11) 1 d . . P B 2
F1B F 0.2254(8) 0.6578(8) 0.2200(7) 0.0710(8) Uani 0.522(11) 1 d . . P B 2
F2A F 0.2892(9) 0.7387(10) 0.3529(7) 0.0710(8) Uani 0.478(11) 1 d . . P B 1
F1A F 0.2281(9) 0.6263(9) 0.2008(7) 0.0710(8) Uani 0.478(11) 1 d . . 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 N4 1.980(4) 3_455 ?
Cu1 N4 1.980(4) 2_565 ?
Cu1 N4 1.980(4) . ?
Cu1 N5 2.175(5) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.362(11) . ?
C1A C6A 1.333(15) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.389(17) . ?
N3 N4 1.359(5) . ?
N3 C10 1.459(5) . ?
N3 C9B 1.357(19) . ?
N3 C9A 1.358(8) . ?
N4 C8B 1.42(2) . ?
N4 C8A 1.330(7) . ?
N5 C11 1.492(4) 3_455 ?
N5 C11 1.492(4) . ?
N5 C11 1.492(4) 2_565 ?
C3A H3A 0.9500 . ?
C3A C4A 1.362(15) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.444(11) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.393(18) . ?
C6A N1A 1.436(11) . ?
C7B N2B 1.53(2) . ?
C7B C8B 1.35(3) . ?
C7B C9B 1.35(2) . ?
N1B N2B 1.235(17) . ?
N1B C6B 1.456(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.524(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
P1 F2B 1.612(11) . ?
P1 F2B 1.612(11) 2_665 ?
P1 F2B 1.612(11) 3_565 ?
P1 F1B 1.600(10) . ?
P1 F1B 1.600(10) 3_565 ?
P1 F1B 1.600(10) 2_665 ?
P1 F2A 1.572(12) . ?
P1 F2A 1.572(12) 3_565 ?
P1 F2A 1.572(12) 2_665 ?
P1 F1A 1.605(11) 2_665 ?
P1 F1A 1.605(11) . ?
P1 F1A 1.605(11) 3_565 ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C7A N2A 1.346(10) . ?
C7A C8A 1.395(10) . ?
C7A C9A 1.383(8) . ?
C6B C5B 1.50(3) . ?
C6B C1B 1.32(3) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.42(2) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.35(3) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.35(4) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.50(2) . ?
C1B H1B 0.9500 . ?
N1A N2A 1.249(11) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?

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
N4 Cu1 N4 117.17(6) 3_455 . ?
N4 Cu1 N4 117.17(6) 3_455 2_565 ?
N4 Cu1 N4 117.17(6) . 2_565 ?
N4 Cu1 N5 99.79(10) . . ?
N4 Cu1 N5 99.79(10) 3_455 . ?
N4 Cu1 N5 99.79(10) 2_565 . ?
C2A C1A H1A 120.4 . . ?
C6A C1A H1A 120.4 . . ?
C6A C1A C2A 119.2(11) . . ?
C1A C2A H2A 118.7 . . ?
C1A C2A C3A 122.5(10) . . ?
C3A C2A H2A 118.7 . . ?
N4 N3 C10 120.9(3) . . ?
C9B N3 N4 125.4(9) . . ?
C9B N3 C10 113.7(9) . . ?
C9A N3 N4 106.8(5) . . ?
C9A N3 C10 132.2(5) . . ?
N3 N4 Cu1 120.2(3) . . ?
N3 N4 C8B 90.9(9) . . ?
C8B N4 Cu1 144.9(8) . . ?
C8A N4 Cu1 129.1(5) . . ?
C8A N4 N3 109.9(5) . . ?
C11 N5 Cu1 110.6(2) . . ?
C11 N5 Cu1 110.6(2) 2_565 . ?
C11 N5 Cu1 110.6(2) 3_455 . ?
C11 N5 C11 108.3(2) . 2_565 ?
C11 N5 C11 108.3(2) 3_455 2_565 ?
C11 N5 C11 108.3(2) 3_455 . ?
C2A C3A H3A 120.4 . . ?
C4A C3A C2A 119.1(8) . . ?
C4A C3A H3A 120.4 . . ?
C3A C4A H4A 120.5 . . ?
C3A C4A C5A 119.0(10) . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A H5A 121.0 . . ?
C6A C5A C4A 118.0(9) . . ?
C6A C5A H5A 121.0 . . ?
C1A C6A C5A 122.0(8) . . ?
C1A C6A N1A 112.8(10) . . ?
C5A C6A N1A 125.2(9) . . ?
C8B C7B N2B 121.7(18) . . ?
C8B C7B C9B 108.3(16) . . ?
C9B C7B N2B 130.0(19) . . ?
N2B N1B C6B 115.7(14) . . ?
N1B N2B C7B 117.5(13) . . ?
N3 C10 H10A 108.8 . . ?
N3 C10 H10B 108.8 . . ?
N3 C10 C11 113.7(3) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
N5 C11 C10 113.1(3) . . ?
N5 C11 H11A 109.0 . . ?
N5 C11 H11B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
F2B P1 F2B 82.5(4) 2_665 3_565 ?
F2B P1 F2B 82.5(4) . 2_665 ?
F2B P1 F2B 82.5(4) . 3_565 ?
F1B P1 F2B 90.0(4) 2_665 3_565 ?
F1B P1 F2B 169.8(5) . 3_565 ?
F1B P1 F2B 169.8(5) 2_665 . ?
F1B P1 F2B 169.8(5) 3_565 2_665 ?
F1B P1 F2B 90.0(4) . 2_665 ?
F1B P1 F2B 89.6(3) 3_565 3_565 ?
F1B P1 F2B 89.6(3) . . ?
F1B P1 F2B 90.0(4) 3_565 . ?
F1B P1 F2B 89.6(3) 2_665 2_665 ?
F1B P1 F1B 97.0(4) . 2_665 ?
F1B P1 F1B 97.0(4) 3_565 2_665 ?
F1B P1 F1B 97.0(4) . 3_565 ?
F2A P1 F2A 96.4(4) 2_665 3_565 ?
F2A P1 F2A 96.4(4) . 2_665 ?
F2A P1 F2A 96.4(4) . 3_565 ?
F2A P1 F1A 89.8(5) . 3_565 ?
F2A P1 F1A 90.2(3) 3_565 3_565 ?
F2A P1 F1A 89.8(5) 3_565 2_665 ?
F2A P1 F1A 170.4(5) . 2_665 ?
F2A P1 F1A 170.4(5) 3_565 . ?
F2A P1 F1A 170.4(5) 2_665 3_565 ?
F2A P1 F1A 90.2(3) 2_665 2_665 ?
F2A P1 F1A 89.8(5) 2_665 . ?
F2A P1 F1A 90.2(3) . . ?
F1A P1 F1A 82.8(5) 3_565 2_665 ?
F1A P1 F1A 82.8(5) . 2_665 ?
F1A P1 F1A 82.8(5) . 3_565 ?
N4 C8B H8B 121.6 . . ?
C7B C8B N4 116.8(14) . . ?
C7B C8B H8B 121.6 . . ?
N3 C9B H9B 130.7 . . ?
C7B C9B N3 98.5(14) . . ?
C7B C9B H9B 130.7 . . ?
N2A C7A C8A 120.5(8) . . ?
N2A C7A C9A 134.3(8) . . ?
C9A C7A C8A 105.1(6) . . ?
N1B C6B C5B 116.9(18) . . ?
C1B C6B N1B 127(2) . . ?
C1B C6B C5B 115.9(17) . . ?
C6B C5B H5B 119.0 . . ?
C4B C5B C6B 122(2) . . ?
C4B C5B H5B 119.0 . . ?
C5B C4B H4B 121.2 . . ?
C3B C4B C5B 118(2) . . ?
C3B C4B H4B 121.2 . . ?
C4B C3B H3B 117.8 . . ?
C2B C3B C4B 124.4(16) . . ?
C2B C3B H3B 117.8 . . ?
C3B C2B H2B 120.9 . . ?
C3B C2B C1B 118(2) . . ?
C1B C2B H2B 120.9 . . ?
C6B C1B C2B 122(2) . . ?
C6B C1B H1B 119.0 . . ?
C2B C1B H1B 119.0 . . ?
N2A N1A C6A 112.0(9) . . ?
N1A N2A C7A 111.9(9) . . ?
N4 C8A C7A 108.6(6) . . ?
N4 C8A H8A 125.7 . . ?
C7A C8A H8A 125.7 . . ?
N3 C9A C7A 109.5(6) . . ?
N3 C9A H9A 125.3 . . ?
C7A C9A H9A 125.3 . . ?

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 N4 C8B C7B -157.1(11) . . . . ?
Cu1 N4 C8A C7A -167.1(4) . . . . ?
Cu1 N5 C11 C10 41.3(3) . . . . ?
C1A C2A C3A C4A 0.3(14) . . . . ?
C1A C6A N1A N2A 160.9(8) . . . . ?
C2A C1A C6A C5A 1.6(13) . . . . ?
C2A C1A C6A N1A -178.1(8) . . . . ?
C2A C3A C4A C5A 2.5(13) . . . . ?
N3 N4 C8B C7B -3.3(15) . . . . ?
N3 N4 C8A C7A 2.6(7) . . . . ?
N3 C10 C11 N5 -79.8(5) . . . . ?
N4 N3 C10 C11 63.7(5) . . . . ?
N4 N3 C9B C7B 1.3(17) . . . . ?
N4 N3 C9A C7A -1.0(7) . . . . ?
C3A C4A C5A C6A -3.3(13) . . . . ?
C4A C5A C6A C1A 1.2(13) . . . . ?
C4A C5A C6A N1A -179.2(8) . . . . ?
C5A C6A N1A N2A -18.7(12) . . . . ?
C6A C1A C2A C3A -2.4(14) . . . . ?
C6A N1A N2A C7A -178.8(7) . . . . ?
N1B C6B C5B C4B 174.8(15) . . . . ?
N1B C6B C1B C2B -174.7(16) . . . . ?
N2B C7B C8B N4 -174.1(13) . . . . ?
N2B C7B C9B N3 175.4(15) . . . . ?
N2B N1B C6B C5B 171.9(13) . . . . ?
N2B N1B C6B C1B -13(2) . . . . ?
C10 N3 N4 Cu1 -13.8(5) . . . . ?
C10 N3 N4 C8B -176.7(8) . . . . ?
C10 N3 N4 C8A 175.4(5) . . . . ?
C10 N3 C9B C7B 179.3(10) . . . . ?
C10 N3 C9A C7A -176.9(5) . . . . ?
C11 N5 C11 C10 -80.1(5) 3_455 . . . ?
C11 N5 C11 C10 162.6(3) 2_565 . . . ?
C8B C7B N2B N1B 3(2) . . . . ?
C8B C7B C9B N3 -3(2) . . . . ?
C9B N3 N4 Cu1 164.0(10) . . . . ?
C9B N3 N4 C8B 1.1(11) . . . . ?
C9B N3 C10 C11 -114.4(9) . . . . ?
C9B C7B N2B N1B -175.2(17) . . . . ?
C9B C7B C8B N4 5(2) . . . . ?
C6B N1B N2B C7B 180.0(12) . . . . ?
C6B C5B C4B C3B 2(2) . . . . ?
C5B C6B C1B C2B 0(3) . . . . ?
C5B C4B C3B C2B -3(3) . . . . ?
C4B C3B C2B C1B 3(3) . . . . ?
C3B C2B C1B C6B -1(3) . . . . ?
C1B C6B C5B C4B -1(2) . . . . ?
N2A C7A C8A N4 178.8(7) . . . . ?
N2A C7A C9A N3 -179.9(8) . . . . ?
C8A C7A N2A N1A -171.4(7) . . . . ?
C8A C7A C9A N3 2.5(8) . . . . ?
C9A N3 N4 Cu1 169.7(4) . . . . ?
C9A N3 N4 C8A -1.1(6) . . . . ?
C9A N3 C10 C11 -120.8(6) . . . . ?
C9A C7A N2A N1A 11.3(13) . . . . ?
C9A C7A C8A N4 -3.1(8) . . . . ?


_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 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.865
####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 2232648'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kumar Thakur'
;IISERM
India
;
_audit_update_record             
;
2022-12-24 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cu I2, C45 H56 Cu N13'
_chemical_formula_sum            'C45 H56 Cu2 I2 N13'
_chemical_formula_weight         1159.91
_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 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.4407(4)
_cell_length_b                   16.5485(2)
_cell_length_c                   20.3538(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.1770(10)
_cell_angle_gamma                90.00
_cell_volume                     10028.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.25
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38465
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6007
_reflns_number_total             8861
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXH-1997  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8861
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0506P)²+113.0584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1625
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(C13) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(C40) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1) \\sim
Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C33) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C19) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(N10) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4)
\\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(N13A) = Uanis(N12) = Uanis(N13) = Uanis(N12A)
Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45)
Uanis(N5) = Uanis(N2)
Uanis(C8) = Uanis(C11)
Uanis(C35) = Uanis(C34) = Uanis(C38) = Uanis(C39)
3. Others
 Sof(N13A)=Sof(N12A)=1-FVAR(1)
 Sof(N12)=Sof(N13)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C12(H12a,H12b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b),
 C17(H17a,H17b), C19(H19a,H19b), C23(H23a,H23b), C31(H31a,H31b), C32(H32a,H32b),
  C38(H38a,H38b)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C34(H34), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
4.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C13(H13a,H13b,H13c), C20(H20a,H20b,H20c), C24(H24a,H24b,
 H24c), C35(H35a,H35b,H35c), C39(H39a,H39b,H39c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.5000 1.21505(5) 0.7500 0.0752(3) Uani 1 2 d S . .
I2 I 0.43848(2) 0.97506(4) 0.64781(4) 0.0849(2) Uani 1 1 d . . .
I3 I 0.5000 0.73289(5) 0.7500 0.0824(3) Uani 1 2 d S . .
Cu2 Cu 0.5000 1.06504(10) 0.7500 0.0745(4) Uani 1 2 d S . .
Cu3 Cu 0.5000 0.88354(11) 0.7500 0.0842(5) Uani 1 2 d S . .
Cu1 Cu 0.36272(3) 0.65895(5) 0.40083(5) 0.0488(2) Uani 1 1 d . . .
N1 N 0.2320(2) 0.7762(4) 0.0935(3) 0.0552(15) Uani 1 1 d . . .
N2 N 0.27039(19) 0.8050(3) 0.1187(3) 0.0503(10) Uani 1 1 d . . .
N3 N 0.34075(19) 0.7073(3) 0.2992(3) 0.0473(14) Uani 1 1 d U . .
N4 N 0.36876(19) 0.7594(3) 0.2892(3) 0.0483(14) Uani 1 1 d U . .
N5 N 0.41679(19) 0.7465(3) 0.4705(3) 0.0503(10) Uani 1 1 d . . .
N6 N 0.33330(19) 0.7419(3) 0.4971(3) 0.0473(14) Uani 1 1 d U . .
N7 N 0.3292(2) 0.6716(3) 0.4578(3) 0.0506(14) Uani 1 1 d U . .
N8 N 0.2753(2) 0.6303(4) 0.5676(3) 0.0539(15) Uani 1 1 d . . .
N9 N 0.2563(2) 0.5638(4) 0.5443(4) 0.0564(16) Uani 1 1 d . . .
N10 N 0.4374(2) 0.5554(4) 0.5075(4) 0.0662(18) Uani 1 1 d U . .
N11 N 0.4007(2) 0.5580(4) 0.4354(3) 0.0571(16) Uani 1 1 d U . .
N12 N 0.4403(4) 0.3501(7) 0.4749(7) 0.0577(18) Uani 0.643(12) 1 d P A 1
N13 N 0.4209(4) 0.3121(7) 0.4146(7) 0.0577(18) Uani 0.643(12) 1 d P A 1
C1 C 0.2005(3) 0.8049(5) 0.0188(4) 0.0568(19) Uani 1 1 d U . .
C2 C 0.1563(3) 0.7843(6) -0.0067(6) 0.089(3) Uani 1 1 d U . .
H2 H 0.1489 0.7553 0.0245 0.107 Uiso 1 1 calc R . .
C3 C 0.1229(4) 0.8069(7) -0.0797(7) 0.102(3) Uani 1 1 d U . .
H3 H 0.0932 0.7914 -0.0982 0.122 Uiso 1 1 calc R . .
C4 C 0.1343(4) 0.8519(6) -0.1230(6) 0.090(3) Uani 1 1 d U . .
H4 H 0.1120 0.8689 -0.1708 0.108 Uiso 1 1 calc R . .
C5 C 0.1777(3) 0.8727(5) -0.0984(5) 0.072(2) Uani 1 1 d U . .
H5 H 0.1849 0.9033 -0.1292 0.087 Uiso 1 1 calc R . .
C6 C 0.2108(3) 0.8483(5) -0.0277(4) 0.0593(19) Uani 1 1 d U . .
H6 H 0.2406 0.8613 -0.0112 0.071 Uiso 1 1 calc R . .
C7 C 0.3021(2) 0.7758(4) 0.1907(4) 0.0429(15) Uani 1 1 d U . .
C8 C 0.3002(2) 0.7171(4) 0.2391(4) 0.0457(11) Uani 1 1 d U . .
C9 C 0.2618(2) 0.6686(4) 0.2311(4) 0.0520(18) Uani 1 1 d . . .
H9A H 0.2733 0.6228 0.2654 0.062 Uiso 1 1 calc R . .
H9B H 0.2451 0.6477 0.1797 0.062 Uiso 1 1 calc R . .
C10 C 0.2301(3) 0.7165(6) 0.2479(5) 0.077(2) Uani 1 1 d U . .
H10A H 0.2208 0.7647 0.2176 0.116 Uiso 1 1 calc R . .
H10B H 0.2453 0.7308 0.3008 0.116 Uiso 1 1 calc R . .
H10C H 0.2042 0.6842 0.2360 0.116 Uiso 1 1 calc R . .
C11 C 0.3464(2) 0.8008(4) 0.2240(4) 0.0457(11) Uani 1 1 d U . .
C12 C 0.3668(3) 0.8638(5) 0.1985(5) 0.065(2) Uani 1 1 d . . .
H12A H 0.3479 0.8717 0.1441 0.078 Uiso 1 1 calc R . .
H12B H 0.3959 0.8452 0.2082 0.078 Uiso 1 1 calc R . .
C13 C 0.3724(4) 0.9432(6) 0.2385(7) 0.102(3) Uani 1 1 d U . .
H13A H 0.3836 0.9831 0.2179 0.153 Uiso 1 1 calc R . .
H13B H 0.3932 0.9367 0.2918 0.153 Uiso 1 1 calc R . .
H13C H 0.3439 0.9604 0.2313 0.153 Uiso 1 1 calc R . .
C14 C 0.4158(3) 0.7633(5) 0.3472(4) 0.059(2) Uani 1 1 d U . .
H14A H 0.4319 0.7941 0.3279 0.071 Uiso 1 1 calc R . .
H14B H 0.4281 0.7091 0.3582 0.071 Uiso 1 1 calc R . .
C15 C 0.4232(3) 0.8022(5) 0.4203(4) 0.0583(19) Uani 1 1 d U . .
H15A H 0.4534 0.8237 0.4478 0.070 Uiso 1 1 calc R . .
H15B H 0.4025 0.8471 0.4075 0.070 Uiso 1 1 calc R . .
C16 C 0.4065(2) 0.7942(4) 0.5212(4) 0.0537(18) Uani 1 1 d U . .
H16A H 0.4220 0.8456 0.5318 0.064 Uiso 1 1 calc R . .
H16B H 0.4178 0.7657 0.5691 0.064 Uiso 1 1 calc R . .
C17 C 0.3569(2) 0.8100(4) 0.4886(4) 0.0527(18) Uani 1 1 d U . .
H17A H 0.3532 0.8567 0.5137 0.063 Uiso 1 1 calc R . .
H17B H 0.3436 0.8227 0.4350 0.063 Uiso 1 1 calc R . .
C18 C 0.3155(2) 0.7338(4) 0.5418(4) 0.0495(17) Uani 1 1 d U . .
C19 C 0.3166(3) 0.7978(5) 0.5948(4) 0.062(2) Uani 1 1 d U . .
H19A H 0.3168 0.8504 0.5740 0.075 Uiso 1 1 calc R . .
H19B H 0.2895 0.7939 0.5980 0.075 Uiso 1 1 calc R . .
C20 C 0.3564(3) 0.7914(6) 0.6728(5) 0.080(3) Uani 1 1 d U . .
H20A H 0.3834 0.7980 0.6705 0.120 Uiso 1 1 calc R . .
H20B H 0.3566 0.7393 0.6937 0.120 Uiso 1 1 calc R . .
H20C H 0.3548 0.8328 0.7045 0.120 Uiso 1 1 calc R . .
C21 C 0.2987(2) 0.6562(4) 0.5310(4) 0.0494(17) Uani 1 1 d U . .
C22 C 0.3080(2) 0.6198(4) 0.4782(4) 0.0524(18) Uani 1 1 d U . .
C23 C 0.2983(3) 0.5362(5) 0.4462(5) 0.067(2) Uani 1 1 d U . .
H23A H 0.3047 0.4985 0.4869 0.080 Uiso 1 1 calc R . .
H23B H 0.3185 0.5240 0.4274 0.080 Uiso 1 1 calc R . .
C24 C 0.2508(3) 0.5227(6) 0.3829(5) 0.085(3) Uani 1 1 d U . .
H24A H 0.2441 0.5594 0.3420 0.127 Uiso 1 1 calc R . .
H24B H 0.2305 0.5320 0.4015 0.127 Uiso 1 1 calc R . .
H24C H 0.2476 0.4681 0.3649 0.127 Uiso 1 1 calc R . .
C25 C 0.2307(3) 0.5394(4) 0.5793(4) 0.0550(19) Uani 1 1 d U . .
C26 C 0.2376(3) 0.5702(5) 0.6478(5) 0.063(2) Uani 1 1 d U . .
H26 H 0.2607 0.6068 0.6754 0.076 Uiso 1 1 calc R . .
C27 C 0.2090(3) 0.5451(5) 0.6747(5) 0.075(2) Uani 1 1 d U . .
H27 H 0.2127 0.5656 0.7201 0.090 Uiso 1 1 calc R . .
C28 C 0.1762(3) 0.4910(6) 0.6340(6) 0.077(3) Uani 1 1 d U . .
H28 H 0.1574 0.4747 0.6521 0.093 Uiso 1 1 calc R . .
C29 C 0.1696(3) 0.4601(5) 0.5684(5) 0.077(3) Uani 1 1 d U . .
H29 H 0.1467 0.4229 0.5417 0.093 Uiso 1 1 calc R . .
C30 C 0.1977(3) 0.4845(5) 0.5404(5) 0.067(2) Uani 1 1 d U . .
H30 H 0.1937 0.4629 0.4952 0.081 Uiso 1 1 calc R . .
C31 C 0.4585(3) 0.7000(5) 0.5170(5) 0.064(2) Uani 1 1 d U . .
H31A H 0.4807 0.7353 0.5557 0.077 Uiso 1 1 calc R . .
H31B H 0.4702 0.6826 0.4847 0.077 Uiso 1 1 calc R . .
C32 C 0.4524(3) 0.6276(5) 0.5546(5) 0.075(2) Uani 1 1 d U . .
H32A H 0.4807 0.6158 0.6003 0.090 Uiso 1 1 calc R . .
H32B H 0.4306 0.6406 0.5700 0.090 Uiso 1 1 calc R . .
C33 C 0.4546(3) 0.4793(6) 0.5247(6) 0.082(3) Uani 1 1 d U A .
C34 C 0.4994(4) 0.4597(7) 0.5996(7) 0.1107(19) Uani 1 1 d . . .
H34 H 0.5280 0.4556 0.6061 0.133 Uiso 1 1 calc R . .
C35 C 0.4872(4) 0.4500(7) 0.6533(7) 0.1107(19) Uani 1 1 d U . .
H35A H 0.4628 0.4123 0.6353 0.166 Uiso 1 1 calc R . .
H35B H 0.4780 0.5011 0.6633 0.166 Uiso 1 1 calc R . .
H35C H 0.5123 0.4298 0.6993 0.166 Uiso 1 1 calc R . .
C36 C 0.4276(3) 0.4326(5) 0.4628(5) 0.069(2) Uani 1 1 d U . .
C37 C 0.3949(3) 0.4833(5) 0.4072(4) 0.0574(19) Uani 1 1 d U A .
C38 C 0.3586(4) 0.4643(7) 0.3296(7) 0.1107(19) Uani 1 1 d . . .
H38A H 0.3349 0.5041 0.3142 0.133 Uiso 1 1 calc R A .
H38B H 0.3460 0.4119 0.3300 0.133 Uiso 1 1 calc R . .
C39 C 0.3740(4) 0.4631(7) 0.2723(7) 0.1107(19) Uani 1 1 d U A .
H39A H 0.3491 0.4507 0.2230 0.166 Uiso 1 1 calc R . .
H39B H 0.3969 0.4227 0.2864 0.166 Uiso 1 1 calc R . .
H39C H 0.3860 0.5150 0.2710 0.166 Uiso 1 1 calc R . .
C40 C 0.4344(3) 0.2247(6) 0.4340(6) 0.0869(12) Uani 1 1 d U . .
C41 C 0.4456(3) 0.1798(6) 0.4959(6) 0.0869(12) Uani 1 1 d U A .
H41 H 0.4480 0.2027 0.5396 0.104 Uiso 1 1 calc R . .
C42 C 0.4536(3) 0.0970(6) 0.4929(6) 0.0869(12) Uani 1 1 d U . .
H42 H 0.4608 0.0638 0.5343 0.104 Uiso 1 1 calc R A .
C43 C 0.4509(3) 0.0659(6) 0.4289(6) 0.0869(12) Uani 1 1 d U A .
H43 H 0.4555 0.0109 0.4265 0.104 Uiso 1 1 calc R . .
C44 C 0.4415(3) 0.1130(6) 0.3693(6) 0.0869(12) Uani 1 1 d U . .
H44 H 0.4411 0.0916 0.3267 0.104 Uiso 1 1 calc R A .
C45 C 0.4326(3) 0.1938(6) 0.3721(6) 0.0869(12) Uani 1 1 d U A .
H45 H 0.4253 0.2269 0.3305 0.104 Uiso 1 1 calc R . .
N13A N 0.4429(7) 0.3027(13) 0.4816(11) 0.0577(18) Uani 0.357(12) 1 d P A 2
N12A N 0.4192(9) 0.3466(14) 0.4266(14) 0.0577(18) Uani 0.357(12) 1 d 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
I1 Cu2 2.4824(18) . ?
I2 Cu2 2.5694(11) . ?
I2 Cu3 2.5842(12) . ?
I3 Cu3 2.493(2) . ?
Cu2 I2 2.5693(11) 2_656 ?
Cu2 Cu3 3.004(2) . ?
Cu3 I2 2.5842(12) 2_656 ?
Cu1 N3 1.979(6) . ?
Cu1 N5 2.219(6) . ?
Cu1 N7 2.018(6) . ?
Cu1 N11 2.018(6) . ?
N1 N2 1.248(8) . ?
N1 C1 1.434(9) . ?
N2 C7 1.402(8) . ?
N3 N4 1.383(7) . ?
N3 C8 1.325(8) . ?
N4 C11 1.340(9) . ?
N4 C14 1.450(9) . ?
N5 C15 1.472(9) . ?
N5 C16 1.478(9) . ?
N5 C31 1.478(9) . ?
N6 N7 1.378(7) . ?
N6 C17 1.450(9) . ?
N6 C18 1.335(9) . ?
N7 C22 1.322(9) . ?
N8 N9 1.246(8) . ?
N8 C21 1.410(9) . ?
N9 C25 1.442(10) . ?
N10 N11 1.376(8) . ?
N10 C32 1.455(10) . ?
N10 C33 1.359(11) . ?
N11 C37 1.334(9) . ?
N12 N13 1.234(19) . ?
N12 C36 1.416(14) . ?
N13 C40 1.511(15) . ?
C1 C2 1.380(12) . ?
C1 C6 1.370(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(9) . ?
C7 C11 1.383(9) . ?
C8 C9 1.484(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.520(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.489(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.507(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.510(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.499(10) . ?
C18 C21 1.380(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.490(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.402(10) . ?
C22 C23 1.493(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.505(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.387(11) . ?
C25 C30 1.356(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.409(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.351(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.338(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.407(12) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.495(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.564(15) . ?
C33 C36 1.368(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.361(15) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.404(11) . ?
C36 N12A 1.56(2) . ?
C37 C38 1.473(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.507(15) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.341(13) . ?
C40 C45 1.334(13) . ?
C40 N13A 1.55(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.405(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.358(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.338(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(13) . ?
C45 H45 0.9300 . ?
N13A N12A 1.24(4) . ?

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
Cu2 I2 Cu3 71.30(5) . . ?
I1 Cu2 I2 125.42(3) . 2_656 ?
I1 Cu2 I2 125.42(3) . . ?
I1 Cu2 Cu3 180.000(1) . . ?
I2 Cu2 I2 109.17(6) 2_656 . ?
I2 Cu2 Cu3 54.58(3) 2_656 . ?
I2 Cu2 Cu3 54.58(3) . . ?
I2 Cu3 I2 108.24(7) . 2_656 ?
I2 Cu3 Cu2 54.12(3) 2_656 . ?
I2 Cu3 Cu2 54.12(3) . . ?
I3 Cu3 I2 125.88(3) . . ?
I3 Cu3 I2 125.88(3) . 2_656 ?
I3 Cu3 Cu2 180.0 . . ?
N3 Cu1 N5 99.3(2) . . ?
N3 Cu1 N7 122.0(2) . . ?
N3 Cu1 N11 122.6(2) . . ?
N7 Cu1 N5 95.9(2) . . ?
N7 Cu1 N11 110.1(2) . . ?
N11 Cu1 N5 97.4(2) . . ?
N2 N1 C1 113.0(6) . . ?
N1 N2 C7 114.0(6) . . ?
N4 N3 Cu1 118.5(4) . . ?
C8 N3 Cu1 133.3(5) . . ?
C8 N3 N4 106.1(5) . . ?
N3 N4 C14 119.0(6) . . ?
C11 N4 N3 111.6(5) . . ?
C11 N4 C14 129.4(6) . . ?
C15 N5 Cu1 109.6(4) . . ?
C15 N5 C16 108.8(6) . . ?
C15 N5 C31 109.5(6) . . ?
C16 N5 Cu1 112.1(4) . . ?
C31 N5 Cu1 107.7(4) . . ?
C31 N5 C16 109.2(6) . . ?
N7 N6 C17 119.1(6) . . ?
C18 N6 N7 111.2(6) . . ?
C18 N6 C17 129.6(6) . . ?
N6 N7 Cu1 120.0(4) . . ?
C22 N7 Cu1 132.8(5) . . ?
C22 N7 N6 106.1(6) . . ?
N9 N8 C21 113.5(6) . . ?
N8 N9 C25 113.2(6) . . ?
N11 N10 C32 120.6(6) . . ?
C33 N10 N11 110.5(7) . . ?
C33 N10 C32 128.9(7) . . ?
N10 N11 Cu1 119.0(5) . . ?
C37 N11 Cu1 133.4(5) . . ?
C37 N11 N10 106.8(6) . . ?
N13 N12 C36 110.6(11) . . ?
N12 N13 C40 106.6(11) . . ?
C2 C1 N1 114.9(7) . . ?
C6 C1 N1 125.8(7) . . ?
C6 C1 C2 119.3(8) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(10) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(11) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(10) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(9) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(8) . . ?
C5 C6 H6 119.6 . . ?
N2 C7 C8 133.0(6) . . ?
C11 C7 N2 119.8(6) . . ?
C11 C7 C8 107.0(6) . . ?
N3 C8 C7 109.3(6) . . ?
N3 C8 C9 120.2(6) . . ?
C7 C8 C9 130.5(6) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.2(6) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C7 106.0(6) . . ?
N4 C11 C12 124.4(6) . . ?
C7 C11 C12 129.5(7) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.1(7) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
N4 C14 C15 112.6(6) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N5 C15 C14 113.9(6) . . ?
N5 C15 H15A 108.8 . . ?
N5 C15 H15B 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N5 C16 H16A 108.8 . . ?
N5 C16 H16B 108.8 . . ?
N5 C16 C17 113.6(6) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
N6 C17 C16 113.1(6) . . ?
N6 C17 H17A 109.0 . . ?
N6 C17 H17B 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N6 C18 C19 124.4(7) . . ?
N6 C18 C21 106.6(6) . . ?
C21 C18 C19 129.0(7) . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.2(7) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 N8 120.3(6) . . ?
C18 C21 C22 106.4(6) . . ?
C22 C21 N8 133.2(7) . . ?
N7 C22 C21 109.7(6) . . ?
N7 C22 C23 120.1(7) . . ?
C21 C22 C23 130.2(7) . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.8(7) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N9 123.7(7) . . ?
C30 C25 N9 116.0(7) . . ?
C30 C25 C26 120.3(8) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(8) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(9) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.4(9) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(9) . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.0(8) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
N5 C31 H31A 108.8 . . ?
N5 C31 H31B 108.8 . . ?
N5 C31 C32 113.7(7) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
N10 C32 C31 114.5(7) . . ?
N10 C32 H32A 108.6 . . ?
N10 C32 H32B 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
N10 C33 C34 122.0(9) . . ?
N10 C33 C36 106.3(8) . . ?
C36 C33 C34 131.4(9) . . ?
C33 C34 H34 127.5 . . ?
C35 C34 C33 104.9(11) . . ?
C35 C34 H34 127.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 C36 N12A 34.0(9) . . ?
C33 C36 N12 112.2(9) . . ?
C33 C36 C37 107.6(8) . . ?
C33 C36 N12A 146.0(13) . . ?
C37 C36 N12 140.2(9) . . ?
C37 C36 N12A 106.4(12) . . ?
N11 C37 C36 108.8(7) . . ?
N11 C37 C38 121.4(8) . . ?
C36 C37 C38 129.8(8) . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C37 C38 C39 113.0(10) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N13 C40 N13A 45.8(8) . . ?
C41 C40 N13 133.0(10) . . ?
C41 C40 N13A 90.0(11) . . ?
C45 C40 N13 104.9(10) . . ?
C45 C40 C41 122.1(10) . . ?
C45 C40 N13A 144.4(12) . . ?
C40 C41 H41 121.0 . . ?
C40 C41 C42 117.9(10) . . ?
C42 C41 H41 121.0 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.5(10) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.1(11) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.0(11) . . ?
C45 C44 H44 120.5 . . ?
C40 C45 C44 120.3(11) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
N12A N13A C40 95.3(17) . . ?
N13A N12A C36 103(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
I1 Cu2 Cu3 I2 59(100) . . . 2_656 ?
I1 Cu2 Cu3 I2 -121(100) . . . . ?
I1 Cu2 Cu3 I3 0(85) . . . . ?
I2 Cu2 Cu3 I2 180.0 . . . 2_656 ?
I2 Cu2 Cu3 I2 180.0 2_656 . . . ?
I2 Cu2 Cu3 I3 -59(100) . . . . ?
I2 Cu2 Cu3 I3 121(100) 2_656 . . . ?
Cu2 I2 Cu3 I2 0.0 . . . 2_656 ?
Cu2 I2 Cu3 I3 180.0 . . . . ?
Cu3 I2 Cu2 I1 180.0 . . . . ?
Cu3 I2 Cu2 I2 -0.003(2) . . . 2_656 ?
Cu1 N3 N4 C11 -166.1(4) . . . . ?
Cu1 N3 N4 C14 13.2(8) . . . . ?
Cu1 N3 C8 C7 162.4(5) . . . . ?
Cu1 N3 C8 C9 -18.3(10) . . . . ?
Cu1 N5 C15 C14 -34.4(7) . . . . ?
Cu1 N5 C16 C17 -32.2(7) . . . . ?
Cu1 N5 C31 C32 -45.8(7) . . . . ?
Cu1 N7 C22 C21 167.2(5) . . . . ?
Cu1 N7 C22 C23 -11.8(11) . . . . ?
Cu1 N11 C37 C36 -167.3(6) . . . . ?
Cu1 N11 C37 C38 11.9(13) . . . . ?
N1 N2 C7 C8 4.0(11) . . . . ?
N1 N2 C7 C11 177.7(6) . . . . ?
N1 C1 C2 C3 -178.0(9) . . . . ?
N1 C1 C6 C5 180.0(7) . . . . ?
N2 N1 C1 C2 -170.8(7) . . . . ?
N2 N1 C1 C6 10.7(11) . . . . ?
N2 C7 C8 N3 175.1(7) . . . . ?
N2 C7 C8 C9 -4.1(13) . . . . ?
N2 C7 C11 N4 -176.2(6) . . . . ?
N2 C7 C11 C12 7.3(11) . . . . ?
N3 Cu1 N5 C15 -8.2(5) . . . . ?
N3 Cu1 N5 C16 112.7(5) . . . . ?
N3 Cu1 N5 C31 -127.1(5) . . . . ?
N3 Cu1 N7 N6 -80.1(5) . . . . ?
N3 Cu1 N7 C22 113.6(7) . . . . ?
N3 Cu1 N11 N10 136.1(5) . . . . ?
N3 Cu1 N11 C37 -56.0(8) . . . . ?
N3 N4 C11 C7 0.9(7) . . . . ?
N3 N4 C11 C12 177.6(6) . . . . ?
N3 N4 C14 C15 -69.6(8) . . . . ?
N3 C8 C9 C10 104.6(8) . . . . ?
N4 N3 C8 C7 -0.3(7) . . . . ?
N4 N3 C8 C9 179.0(6) . . . . ?
N4 C11 C12 C13 -78.2(10) . . . . ?
N4 C14 C15 N5 82.3(8) . . . . ?
N5 Cu1 N3 N4 20.3(5) . . . . ?
N5 Cu1 N3 C8 -140.8(6) . . . . ?
N5 Cu1 N7 N6 24.8(5) . . . . ?
N5 Cu1 N7 C22 -141.6(7) . . . . ?
N5 Cu1 N11 N10 30.0(6) . . . . ?
N5 Cu1 N11 C37 -162.1(7) . . . . ?
N5 C16 C17 N6 80.3(8) . . . . ?
N5 C31 C32 N10 85.2(9) . . . . ?
N6 N7 C22 C21 -0.5(8) . . . . ?
N6 N7 C22 C23 -179.5(6) . . . . ?
N6 C18 C19 C20 -91.5(9) . . . . ?
N6 C18 C21 N8 -176.5(6) . . . . ?
N6 C18 C21 C22 0.4(8) . . . . ?
N7 Cu1 N3 N4 123.4(4) . . . . ?
N7 Cu1 N3 C8 -37.7(7) . . . . ?
N7 Cu1 N5 C15 -132.0(5) . . . . ?
N7 Cu1 N5 C16 -11.1(5) . . . . ?
N7 Cu1 N5 C31 109.0(5) . . . . ?
N7 Cu1 N11 N10 -69.2(6) . . . . ?
N7 Cu1 N11 C37 98.8(8) . . . . ?
N7 N6 C17 C16 -66.7(8) . . . . ?
N7 N6 C18 C19 176.8(6) . . . . ?
N7 N6 C18 C21 -0.7(8) . . . . ?
N7 C22 C23 C24 -101.2(9) . . . . ?
N8 N9 C25 C26 -20.3(10) . . . . ?
N8 N9 C25 C30 158.4(7) . . . . ?
N8 C21 C22 N7 176.4(7) . . . . ?
N8 C21 C22 C23 -4.8(14) . . . . ?
N9 N8 C21 C18 169.8(7) . . . . ?
N9 N8 C21 C22 -6.1(11) . . . . ?
N9 C25 C26 C27 176.7(7) . . . . ?
N9 C25 C30 C29 -176.9(7) . . . . ?
N10 N11 C37 C36 1.6(9) . . . . ?
N10 N11 C37 C38 -179.1(8) . . . . ?
N10 C33 C34 C35 83.7(13) . . . . ?
N10 C33 C36 N12 -176.5(8) . . . . ?
N10 C33 C36 C37 2.2(11) . . . . ?
N10 C33 C36 N12A 178.1(19) . . . . ?
N11 Cu1 N3 N4 -84.8(5) . . . . ?
N11 Cu1 N3 C8 114.1(6) . . . . ?
N11 Cu1 N5 C15 116.7(5) . . . . ?
N11 Cu1 N5 C16 -122.4(5) . . . . ?
N11 Cu1 N5 C31 -2.2(5) . . . . ?
N11 Cu1 N7 N6 124.9(5) . . . . ?
N11 Cu1 N7 C22 -41.4(7) . . . . ?
N11 N10 C32 C31 -51.0(11) . . . . ?
N11 N10 C33 C34 173.6(9) . . . . ?
N11 N10 C33 C36 -1.2(11) . . . . ?
N11 C37 C38 C39 97.9(11) . . . . ?
N12 N13 C40 C41 30.4(18) . . . . ?
N12 N13 C40 C45 -150.7(11) . . . . ?
N12 N13 C40 N13A 5.6(14) . . . . ?
N12 C36 C37 N11 175.7(12) . . . . ?
N12 C36 C37 C38 -3(2) . . . . ?
N12 C36 N12A N13A 7.0(15) . . . . ?
N13 N12 C36 C33 -168.1(11) . . . . ?
N13 N12 C36 C37 13.9(19) . . . . ?
N13 N12 C36 N12A 7(2) . . . . ?
N13 C40 C41 C42 175.8(11) . . . . ?
N13 C40 C45 C44 -177.7(9) . . . . ?
N13 C40 N13A N12A 4.2(17) . . . . ?
C1 N1 N2 C7 -178.2(6) . . . . ?
C1 C2 C3 C4 -2.7(16) . . . . ?
C2 C1 C6 C5 1.5(12) . . . . ?
C2 C3 C4 C5 2.6(17) . . . . ?
C3 C4 C5 C6 -0.5(15) . . . . ?
C4 C5 C6 C1 -1.6(13) . . . . ?
C6 C1 C2 C3 0.7(14) . . . . ?
C7 C8 C9 C10 -76.3(10) . . . . ?
C7 C11 C12 C13 97.7(10) . . . . ?
C8 N3 N4 C11 -0.4(7) . . . . ?
C8 N3 N4 C14 179.0(6) . . . . ?
C8 C7 C11 N4 -1.0(7) . . . . ?
C8 C7 C11 C12 -177.5(7) . . . . ?
C11 N4 C14 C15 109.6(8) . . . . ?
C11 C7 C8 N3 0.8(8) . . . . ?
C11 C7 C8 C9 -178.4(7) . . . . ?
C14 N4 C11 C7 -178.4(7) . . . . ?
C14 N4 C11 C12 -1.6(11) . . . . ?
C15 N5 C16 C17 89.1(7) . . . . ?
C15 N5 C31 C32 -164.9(6) . . . . ?
C16 N5 C15 C14 -157.3(6) . . . . ?
C16 N5 C31 C32 76.1(8) . . . . ?
C17 N6 N7 Cu1 8.1(8) . . . . ?
C17 N6 N7 C22 177.7(6) . . . . ?
C17 N6 C18 C19 0.2(11) . . . . ?
C17 N6 C18 C21 -177.3(7) . . . . ?
C18 N6 N7 Cu1 -168.8(5) . . . . ?
C18 N6 N7 C22 0.8(8) . . . . ?
C18 N6 C17 C16 109.6(8) . . . . ?
C18 C21 C22 N7 0.1(8) . . . . ?
C18 C21 C22 C23 178.9(8) . . . . ?
C19 C18 C21 N8 6.2(12) . . . . ?
C19 C18 C21 C22 -177.0(7) . . . . ?
C21 N8 N9 C25 -177.2(6) . . . . ?
C21 C18 C19 C20 85.4(10) . . . . ?
C21 C22 C23 C24 80.1(11) . . . . ?
C25 C26 C27 C28 1.0(12) . . . . ?
C26 C25 C30 C29 1.7(12) . . . . ?
C26 C27 C28 C29 -0.1(14) . . . . ?
C27 C28 C29 C30 -0.1(14) . . . . ?
C28 C29 C30 C25 -0.8(13) . . . . ?
C30 C25 C26 C27 -1.8(12) . . . . ?
C31 N5 C15 C14 83.4(7) . . . . ?
C31 N5 C16 C17 -151.4(6) . . . . ?
C32 N10 N11 Cu1 -8.3(10) . . . . ?
C32 N10 N11 C37 -179.1(7) . . . . ?
C32 N10 C33 C34 -7.6(16) . . . . ?
C32 N10 C33 C36 177.5(8) . . . . ?
C33 N10 N11 Cu1 170.6(6) . . . . ?
C33 N10 N11 C37 -0.3(9) . . . . ?
C33 N10 C32 C31 130.4(10) . . . . ?
C33 C36 C37 N11 -2.4(10) . . . . ?
C33 C36 C37 C38 178.4(10) . . . . ?
C33 C36 N12A N13A 16(3) . . . . ?
C34 C33 C36 N12 9.3(16) . . . . ?
C34 C33 C36 C37 -172.0(11) . . . . ?
C34 C33 C36 N12A 4(3) . . . . ?
C36 N12 N13 C40 -176.7(9) . . . . ?
C36 C33 C34 C35 -102.9(13) . . . . ?
C36 C37 C38 C39 -83.0(13) . . . . ?
C37 C36 N12A N13A -168.1(17) . . . . ?
C40 C41 C42 C43 1.6(15) . . . . ?
C40 N13A N12A C36 -174.1(13) . . . . ?
C41 C40 C45 C44 1.4(16) . . . . ?
C41 C40 N13A N12A -157.9(18) . . . . ?
C41 C42 C43 C44 1.4(16) . . . . ?
C42 C43 C44 C45 -3.0(16) . . . . ?
C43 C44 C45 C40 1.6(16) . . . . ?
C45 C40 C41 C42 -3.0(16) . . . . ?
C45 C40 N13A N12A 46(3) . . . . ?
N13A C40 C41 C42 -166.7(11) . . . . ?
N13A C40 C45 C44 152.6(17) . . . . ?
N12A C36 C37 N11 179.9(11) . . . . ?
N12A C36 C37 C38 0.8(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 2232647'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kumar Thakur'
;IISERM
India
;
_audit_update_record             
;
2022-12-24 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2020-02-06
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C39 H45 Cu N13), 2(Cl O4), C2 H4 Cl2'
_chemical_formula_sum            'C80 H94 Cl4 Cu2 N26 O8'
_chemical_formula_weight         1816.69
_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 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   36.101(6)
_cell_length_b                   19.337(3)
_cell_length_c                   29.795(8)
_cell_angle_alpha                90
_cell_angle_beta                 124.391(4)
_cell_angle_gamma                90
_cell_volume                     17164(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7448
_cell_measurement_temperature    100.01(1)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0760 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8831.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7568
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            75862
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.165
_diffrn_reflns_theta_min         1.367
_diffrn_ambient_temperature      100.01(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9495
_reflns_number_total             15279
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.399
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         15279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      1.072
_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)+(0.1157P)²+127.9987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2613
_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. Uiso/Uaniso restraints and constraints
Uanis(O6) = Uanis(O7) = Uanis(O8) = Uanis(O5) = Uanis(O4) = Uanis(O3) =
Uanis(O1) = Uanis(O2)
Uanis(C75) = Uanis(C74) = Uanis(C78) = Uanis(C77) = Uanis(C76) = Uanis(C73) =
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6)
Uanis(N1) = Uanis(N2) = Uanis(N13) = Uanis(N12) = Uanis(N9) = Uanis(N8)
Uanis(C23) = Uanis(C22) = Uanis(C26) = Uanis(C25) = Uanis(C24) = Uanis(C21) =
Uanis(C65) = Uanis(C64) = Uanis(C63) = Uanis(C62) = Uanis(C61) = Uanis(C60)
Uanis(C40) = Uanis(C45) = Uanis(C44) = Uanis(C43) = Uanis(C42) = Uanis(C41) =
Uanis(C37) = Uanis(C36) = Uanis(C35) = Uanis(C34) = Uanis(C38) = Uanis(C39)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C27(H27A,
 H27B), C28(H28A,H28B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C66(H66A,H66B), C67(H67A,H67B), C79(H79A,H79B), C80(H80A,H80B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C61(H61), C62(H62), C63(H63),
 C64(H64), C65(H65), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C20(H20A,H20B,
 H20C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C69(H69A,H69B,H69C),
 C72(H72A,H72B,H72C)
;
_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 1.02323(3) 0.76645(5) 0.62087(3) 0.0382(2) Uani 1 1 d . . . . .
N1 N 1.0701(2) 0.9030(3) 0.8258(3) 0.0537(7) Uani 1 1 d . . . . .
N2 N 1.0605(2) 0.9472(4) 0.7960(3) 0.0537(7) Uani 1 1 d . . . . .
N3 N 1.02860(19) 0.9088(3) 0.6607(2) 0.0425(15) Uani 1 1 d . . . . .
N4 N 1.03317(19) 0.8400(4) 0.6748(2) 0.0434(15) Uani 1 1 d . . . . .
N5 N 1.03852(18) 0.8289(3) 0.5731(2) 0.0341(13) Uani 1 1 d . . . . .
N6 N 1.11059(19) 0.7117(3) 0.6522(2) 0.0411(14) Uani 1 1 d . . . . .
N7 N 1.07324(18) 0.6970(3) 0.6516(2) 0.0401(14) Uani 1 1 d . . . . .
N8 N 1.1423(2) 0.5426(3) 0.7044(3) 0.0537(7) Uani 1 1 d . . . . .
N9 N 1.1183(2) 0.4956(4) 0.7029(3) 0.0537(7) Uani 1 1 d . . . . .
N10 N 0.96088(18) 0.7392(3) 0.5618(2) 0.0339(13) Uani 1 1 d . . . . .
N11 N 0.94639(18) 0.7428(3) 0.5081(2) 0.0339(13) Uani 1 1 d . . . . .
N12 N 0.8402(2) 0.7007(3) 0.4808(3) 0.0537(7) Uani 1 1 d . . . . .
N13 N 0.8318(2) 0.6937(3) 0.5142(3) 0.0537(7) Uani 1 1 d . . . . .
C1 C 1.0879(3) 0.9016(5) 0.9168(3) 0.0592(6) Uani 1 1 d . . . . .
H1 H 1.080979 0.853991 0.908212 0.071 Uiso 1 1 calc R U . . .
C2 C 1.1027(3) 0.9237(5) 0.9671(3) 0.0592(6) Uani 1 1 d . . . . .
H2 H 1.107473 0.891650 0.994043 0.071 Uiso 1 1 calc R U . . .
C3 C 1.1108(3) 0.9930(5) 0.9793(4) 0.0592(6) Uani 1 1 d . . . . .
H3 H 1.119769 1.009362 1.014161 0.071 Uiso 1 1 calc R U . . .
C4 C 1.1059(3) 1.0384(5) 0.9406(3) 0.0592(6) Uani 1 1 d . . . . .
H4 H 1.112137 1.086172 0.949111 0.071 Uiso 1 1 calc R U . . .
C5 C 1.0921(3) 1.0154(5) 0.8900(3) 0.0592(6) Uani 1 1 d . . . . .
H5 H 1.088971 1.046981 0.863640 0.071 Uiso 1 1 calc R U . . .
C6 C 1.0826(3) 0.9459(5) 0.8774(3) 0.0592(6) Uani 1 1 d . . . . .
C7 C 1.0496(2) 0.9088(5) 0.7453(3) 0.058(2) Uani 1 1 d . . . . .
C8 C 1.0376(2) 0.9504(5) 0.7020(3) 0.056(2) Uani 1 1 d . . . . .
C9 C 1.0333(3) 1.0264(5) 0.6975(4) 0.071(3) Uani 1 1 d . . . . .
H9A H 1.001464 1.039044 0.674789 0.107 Uiso 1 1 calc R U . . .
H9B H 1.048380 1.044041 0.680938 0.107 Uiso 1 1 calc R U . . .
H9C H 1.047224 1.046508 0.733822 0.107 Uiso 1 1 calc R U . . .
C10 C 1.0464(2) 0.8405(5) 0.7267(3) 0.053(2) Uani 1 1 d . . . . .
C11 C 1.0556(3) 0.7724(6) 0.7558(3) 0.072(3) Uani 1 1 d . . . . .
H11A H 1.085630 0.773279 0.789704 0.109 Uiso 1 1 calc R U . . .
H11B H 1.053782 0.734919 0.732537 0.109 Uiso 1 1 calc R U . . .
H11C H 1.033191 0.764819 0.764100 0.109 Uiso 1 1 calc R U . . .
C12 C 1.0155(2) 0.9279(4) 0.6069(3) 0.0431(18) Uani 1 1 d . . . . .
H12A H 1.013905 0.978897 0.603688 0.052 Uiso 1 1 calc R U . . .
H12B H 0.985137 0.909302 0.579950 0.052 Uiso 1 1 calc R U . . .
C13 C 1.0480(2) 0.9009(4) 0.5935(3) 0.0413(17) Uani 1 1 d . . . . .
H13A H 1.046373 0.931304 0.565713 0.050 Uiso 1 1 calc R U . . .
H13B H 1.078956 0.903405 0.626636 0.050 Uiso 1 1 calc R U . . .
C14 C 1.0781(2) 0.7990(4) 0.5769(3) 0.0421(17) Uani 1 1 d . . . . .
H14A H 1.089477 0.833019 0.562666 0.051 Uiso 1 1 calc R U . . .
H14B H 1.068516 0.757322 0.553668 0.051 Uiso 1 1 calc R U . . .
C15 C 1.1157(2) 0.7796(4) 0.6344(3) 0.0460(18) Uani 1 1 d . . . . .
H15A H 1.144331 0.780227 0.637129 0.055 Uiso 1 1 calc R U . . .
H15B H 1.117721 0.815238 0.659548 0.055 Uiso 1 1 calc R U . . .
C16 C 1.1399(2) 0.6595(4) 0.6721(3) 0.0443(18) Uani 1 1 d . . . . .
C17 C 1.1831(2) 0.6592(5) 0.6770(3) 0.053(2) Uani 1 1 d . . . . .
H17A H 1.199482 0.616477 0.695001 0.080 Uiso 1 1 calc R U . . .
H17B H 1.201122 0.699112 0.698582 0.080 Uiso 1 1 calc R U . . .
H17C H 1.177272 0.661728 0.640694 0.080 Uiso 1 1 calc R U . . .
C18 C 1.1203(2) 0.6064(4) 0.6836(3) 0.0412(17) Uani 1 1 d . . . . .
C19 C 1.0787(2) 0.6335(4) 0.6706(3) 0.0416(17) Uani 1 1 d . . . . .
C20 C 1.0439(2) 0.5995(4) 0.6751(3) 0.049(2) Uani 1 1 d . . . . .
H20A H 1.033383 0.557246 0.653101 0.073 Uiso 1 1 calc R U . . .
H20B H 1.018511 0.631188 0.661920 0.073 Uiso 1 1 calc R U . . .
H20C H 1.056751 0.587812 0.713201 0.073 Uiso 1 1 calc R U . . .
C21 C 1.1437(3) 0.4322(5) 0.7273(3) 0.0535(6) Uani 1 1 d . . . . .
C22 C 1.1191(3) 0.3715(4) 0.7066(3) 0.0535(6) Uani 1 1 d . . . . .
H22 H 1.088305 0.371602 0.677244 0.064 Uiso 1 1 calc R U . . .
C23 C 1.1428(3) 0.3091(5) 0.7318(3) 0.0535(6) Uani 1 1 d . . . . .
H23 H 1.127764 0.265996 0.718761 0.064 Uiso 1 1 calc R U . . .
C24 C 1.1857(3) 0.3103(5) 0.7731(3) 0.0535(6) Uani 1 1 d . . . . .
H24 H 1.200441 0.267708 0.789217 0.064 Uiso 1 1 calc R U . . .
C25 C 1.2088(3) 0.3689(4) 0.7930(3) 0.0535(6) Uani 1 1 d . . . . .
H25 H 1.239293 0.367608 0.823018 0.064 Uiso 1 1 calc R U . . .
C26 C 1.1883(3) 0.4323(5) 0.7699(3) 0.0535(6) Uani 1 1 d . . . . .
H26 H 1.204733 0.474355 0.783233 0.064 Uiso 1 1 calc R U . . .
C27 C 1.0002(2) 0.8300(4) 0.5154(3) 0.0396(17) Uani 1 1 d . . . . .
H27A H 1.010728 0.846647 0.493010 0.048 Uiso 1 1 calc R U . . .
H27B H 0.977456 0.863151 0.510986 0.048 Uiso 1 1 calc R U . . .
C28 C 0.9782(2) 0.7592(4) 0.4944(3) 0.0391(16) Uani 1 1 d . . . . .
H28A H 0.962364 0.758104 0.454384 0.047 Uiso 1 1 calc R U . . .
H28B H 1.001832 0.723296 0.509930 0.047 Uiso 1 1 calc R U . . .
C29 C 0.9247(2) 0.7229(3) 0.5607(3) 0.0379(17) Uani 1 1 d . . . . .
C30 C 0.9282(2) 0.7142(4) 0.6127(3) 0.0420(17) Uani 1 1 d . . . . .
H30A H 0.905459 0.742757 0.611923 0.063 Uiso 1 1 calc R U . . .
H30B H 0.958154 0.728483 0.643174 0.063 Uiso 1 1 calc R U . . .
H30C H 0.923382 0.665490 0.617182 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8872(2) 0.7163(3) 0.5069(3) 0.0373(16) Uani 1 1 d . . . . .
C32 C 0.9027(2) 0.7290(4) 0.4742(3) 0.0399(17) Uani 1 1 d . . . . .
C33 C 0.8774(3) 0.7262(4) 0.4138(3) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.891547 0.692521 0.403415 0.081 Uiso 1 1 calc R U . . .
H33B H 0.877792 0.771996 0.399940 0.081 Uiso 1 1 calc R U . . .
H33C H 0.846334 0.712431 0.398439 0.081 Uiso 1 1 calc R U . . .
C34 C 0.7828(3) 0.6781(4) 0.4857(3) 0.0479(6) Uani 1 1 d . . . . .
C35 C 0.7709(3) 0.6672(4) 0.5207(3) 0.0479(6) Uani 1 1 d . . . . .
H35 H 0.792901 0.670091 0.558807 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7276(3) 0.6520(4) 0.5017(3) 0.0479(6) Uani 1 1 d . . . . .
H36 H 0.719330 0.645214 0.526521 0.057 Uiso 1 1 calc R U . . .
C37 C 0.6959(3) 0.6466(4) 0.4470(3) 0.0479(6) Uani 1 1 d . . . . .
H37 H 0.665920 0.634757 0.434038 0.057 Uiso 1 1 calc R U . . .
C38 C 0.7073(3) 0.6582(4) 0.4106(3) 0.0479(6) Uani 1 1 d . . . . .
H38 H 0.685378 0.655278 0.372480 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7515(3) 0.6740(4) 0.4307(3) 0.0479(6) Uani 1 1 d . . . . .
H39 H 0.760087 0.682130 0.406324 0.057 Uiso 1 1 calc R U . . .
Cu2 Cu 0.83251(3) 0.46717(4) 0.58224(3) 0.0317(2) Uani 1 1 d . . . . .
N14 N 0.9517(3) 0.5591(3) 0.5163(3) 0.0521(17) Uani 1 1 d . . . . .
N15 N 0.9129(2) 0.5553(3) 0.4762(3) 0.0490(16) Uani 1 1 d . . . . .
N16 N 0.85026(18) 0.5049(3) 0.5344(2) 0.0339(13) Uani 1 1 d . . . . .
N17 N 0.81915(18) 0.5127(3) 0.4799(2) 0.0334(13) Uani 1 1 d . . . . .
N18 N 0.77075(17) 0.4152(3) 0.5196(2) 0.0321(12) Uani 1 1 d . . . . .
N19 N 0.80796(17) 0.5252(3) 0.6151(2) 0.0334(13) Uani 1 1 d . . . . .
N20 N 0.76683(18) 0.5109(3) 0.6053(2) 0.0381(14) Uani 1 1 d . . . . .
N21 N 0.7821(2) 0.6682(4) 0.6721(3) 0.0521(17) Uani 1 1 d . . . . .
N22 N 0.8126(2) 0.7089(3) 0.6894(2) 0.0474(16) Uani 1 1 d . . . . .
N23 N 0.86755(17) 0.3843(3) 0.6278(2) 0.0323(12) Uani 1 1 d . . . . .
N24 N 0.85266(18) 0.3196(3) 0.6068(2) 0.0329(13) Uani 1 1 d . . . . .
N25 N 0.93280(19) 0.2678(3) 0.7409(2) 0.0361(13) Uani 1 1 d . . . . .
N26 N 0.96413(18) 0.3042(3) 0.7784(2) 0.0335(13) Uani 1 1 d . . . . .
C40 C 1.0256(3) 0.5838(4) 0.5414(3) 0.0479(6) Uani 1 1 d . . . . .
H40 H 1.034365 0.573463 0.577310 0.057 Uiso 1 1 calc R U . . .
C41 C 1.0574(3) 0.6024(4) 0.5328(3) 0.0479(6) Uani 1 1 d . . . . .
H41 H 1.088048 0.605451 0.562298 0.057 Uiso 1 1 calc R U . . .
C42 C 1.0445(3) 0.6170(4) 0.4803(3) 0.0479(6) Uani 1 1 d . . . . .
H42 H 1.066561 0.631027 0.474302 0.057 Uiso 1 1 calc R U . . .
C43 C 1.0006(3) 0.6118(4) 0.4368(3) 0.0479(6) Uani 1 1 d . . . . .
H43 H 0.992354 0.621299 0.401006 0.057 Uiso 1 1 calc R U . . .
C44 C 0.9681(3) 0.5920(4) 0.4462(3) 0.0479(6) Uani 1 1 d . . . . .
H44 H 0.937481 0.587159 0.416842 0.057 Uiso 1 1 calc R U . . .
C45 C 0.9818(3) 0.5796(4) 0.5000(3) 0.0479(6) Uani 1 1 d . . . . .
C46 C 0.8841(2) 0.5349(3) 0.4935(3) 0.0397(17) Uani 1 1 d . . . . .
C47 C 0.8900(2) 0.5179(3) 0.5427(3) 0.0371(16) Uani 1 1 d . . . . .
C48 C 0.9317(2) 0.5117(4) 0.5980(3) 0.0464(19) Uani 1 1 d . . . . .
H48A H 0.945110 0.557633 0.611080 0.070 Uiso 1 1 calc R U . . .
H48B H 0.952971 0.481569 0.596809 0.070 Uiso 1 1 calc R U . . .
H48C H 0.924655 0.491957 0.622574 0.070 Uiso 1 1 calc R U . . .
C49 C 0.8384(2) 0.5301(3) 0.4536(3) 0.0407(17) Uani 1 1 d . . . . .
C50 C 0.8133(3) 0.5411(4) 0.3947(3) 0.054(2) Uani 1 1 d . . . . .
H50A H 0.796188 0.499329 0.375728 0.080 Uiso 1 1 calc R U . . .
H50B H 0.834332 0.551276 0.384695 0.080 Uiso 1 1 calc R U . . .
H50C H 0.792640 0.580122 0.384386 0.080 Uiso 1 1 calc R U . . .
C51 C 0.7719(2) 0.5010(4) 0.4576(3) 0.0366(16) Uani 1 1 d . . . . .
H51A H 0.753917 0.511567 0.418226 0.044 Uiso 1 1 calc R U . . .
H51B H 0.762505 0.533210 0.475191 0.044 Uiso 1 1 calc R U . . .
C52 C 0.7620(2) 0.4275(3) 0.4656(3) 0.0336(15) Uani 1 1 d . . . . .
H52A H 0.730053 0.417034 0.437384 0.040 Uiso 1 1 calc R U . . .
H52B H 0.780515 0.395243 0.460332 0.040 Uiso 1 1 calc R U . . .
C53 C 0.7738(2) 0.3387(3) 0.5285(3) 0.0366(16) Uani 1 1 d . . . . .
H53A H 0.751089 0.315472 0.493938 0.044 Uiso 1 1 calc R U . . .
H53B H 0.766941 0.327695 0.555517 0.044 Uiso 1 1 calc R U . . .
C54 C 0.8200(2) 0.3111(3) 0.5485(2) 0.0342(15) Uani 1 1 d . . . . .
H54A H 0.817496 0.261288 0.539407 0.041 Uiso 1 1 calc R U . . .
H54B H 0.831149 0.335247 0.529006 0.041 Uiso 1 1 calc R U . . .
C55 C 0.8738(2) 0.2702(3) 0.6450(3) 0.0322(15) Uani 1 1 d . . . . .
C56 C 0.8643(3) 0.1946(3) 0.6340(3) 0.0442(18) Uani 1 1 d . . . . .
H56A H 0.885876 0.168341 0.666886 0.066 Uiso 1 1 calc R U . . .
H56B H 0.867032 0.180906 0.604357 0.066 Uiso 1 1 calc R U . . .
H56C H 0.833783 0.184895 0.623710 0.066 Uiso 1 1 calc R U . . .
C57 C 0.9043(2) 0.3047(3) 0.6927(2) 0.0321(15) Uani 1 1 d . . . . .
C58 C 0.8995(2) 0.3757(3) 0.6801(3) 0.0324(15) Uani 1 1 d . . . . .
C59 C 0.9239(2) 0.4363(4) 0.7162(3) 0.0392(16) Uani 1 1 d . . . . .
H59A H 0.925091 0.431872 0.749750 0.059 Uiso 1 1 calc R U . . .
H59B H 0.908115 0.479034 0.697390 0.059 Uiso 1 1 calc R U . . .
H59C H 0.954500 0.437755 0.725092 0.059 Uiso 1 1 calc R U . . .
C60 C 0.9924(3) 0.2663(4) 0.8278(3) 0.0535(6) Uani 1 1 d . . . . .
C61 C 0.9780(3) 0.2096(4) 0.8427(3) 0.0535(6) Uani 1 1 d . . . . .
H61 H 0.948158 0.192830 0.819076 0.064 Uiso 1 1 calc R U . . .
C62 C 1.0075(3) 0.1778(5) 0.8925(3) 0.0535(6) Uani 1 1 d . . . . .
H62 H 0.998138 0.138629 0.902990 0.064 Uiso 1 1 calc R U . . .
C63 C 1.0507(3) 0.2037(4) 0.9270(3) 0.0535(6) Uani 1 1 d . . . . .
H63 H 1.071091 0.181930 0.961006 0.064 Uiso 1 1 calc R U . . .
C64 C 1.0642(3) 0.2605(4) 0.9123(3) 0.0535(6) Uani 1 1 d . . . . .
H64 H 1.093860 0.277548 0.936114 0.064 Uiso 1 1 calc R U . . .
C65 C 1.0353(3) 0.2931(5) 0.8633(3) 0.0535(6) Uani 1 1 d . . . . .
H65 H 1.044485 0.333447 0.853954 0.064 Uiso 1 1 calc R U . . .
C66 C 0.7330(2) 0.4420(4) 0.5204(3) 0.0387(16) Uani 1 1 d . . . . .
H66A H 0.706778 0.411139 0.498409 0.046 Uiso 1 1 calc R U . . .
H66B H 0.724625 0.488285 0.503206 0.046 Uiso 1 1 calc R U . . .
C67 C 0.7432(2) 0.4476(4) 0.5765(3) 0.0427(18) Uani 1 1 d . . . . .
H67A H 0.714639 0.445232 0.573889 0.051 Uiso 1 1 calc R U . . .
H67B H 0.761645 0.407360 0.598104 0.051 Uiso 1 1 calc R U . . .
C68 C 0.7539(2) 0.5596(4) 0.6256(3) 0.0407(17) Uani 1 1 d . . . . .
C69 C 0.7106(3) 0.5571(5) 0.6222(4) 0.062(2) Uani 1 1 d . . . . .
H69A H 0.685182 0.561520 0.584176 0.094 Uiso 1 1 calc R U . . .
H69B H 0.710043 0.595117 0.643518 0.094 Uiso 1 1 calc R U . . .
H69C H 0.708618 0.512861 0.636802 0.094 Uiso 1 1 calc R U . . .
C70 C 0.7874(2) 0.6079(4) 0.6495(3) 0.0410(17) Uani 1 1 d . . . . .
C71 C 0.8208(2) 0.5851(4) 0.6421(3) 0.0347(15) Uani 1 1 d . . . . .
C72 C 0.8642(2) 0.6171(4) 0.6591(3) 0.0406(17) Uani 1 1 d . . . . .
H72A H 0.883661 0.619728 0.698909 0.061 Uiso 1 1 calc R U . . .
H72B H 0.858883 0.663711 0.643789 0.061 Uiso 1 1 calc R U . . .
H72C H 0.878759 0.588871 0.645957 0.061 Uiso 1 1 calc R U . . .
C73 C 0.8033(3) 0.7728(5) 0.7098(4) 0.0592(6) Uani 1 1 d . . . . .
C74 C 0.7650(3) 0.7850(5) 0.7064(3) 0.0592(6) Uani 1 1 d . . . . .
H74 H 0.741474 0.751770 0.690717 0.071 Uiso 1 1 calc R U . . .
C75 C 0.7607(3) 0.8466(4) 0.7262(3) 0.0592(6) Uani 1 1 d . . . . .
H75 H 0.734040 0.855991 0.724366 0.071 Uiso 1 1 calc R U . . .
C76 C 0.7949(3) 0.8948(5) 0.7487(3) 0.0592(6) Uani 1 1 d . . . . .
H76 H 0.791721 0.936561 0.763125 0.071 Uiso 1 1 calc R U . . .
C77 C 0.8325(3) 0.8836(5) 0.7506(3) 0.0592(6) Uani 1 1 d . . . . .
H77 H 0.855494 0.917660 0.765002 0.071 Uiso 1 1 calc R U . . .
C78 C 0.8370(3) 0.8210(5) 0.7311(3) 0.0592(6) Uani 1 1 d . . . . .
H78 H 0.863453 0.811644 0.732389 0.071 Uiso 1 1 calc R U . . .
Cl1 Cl 0.81906(6) 0.22433(9) 0.44007(7) 0.0394(4) Uani 1 1 d . . . . .
O1 O 0.8107(2) 0.1853(3) 0.3945(2) 0.0690(6) Uani 1 1 d . . . . .
O2 O 0.8500(2) 0.2790(3) 0.4516(2) 0.0690(6) Uani 1 1 d . . . . .
O3 O 0.8369(2) 0.1808(3) 0.4867(2) 0.0690(6) Uani 1 1 d . . . . .
O4 O 0.7779(2) 0.2525(3) 0.4271(3) 0.0690(6) Uani 1 1 d . . . . .
Cl2 Cl 0.60402(7) 0.58088(10) 0.62313(8) 0.0496(5) Uani 1 1 d . . . . .
O5 O 0.6297(2) 0.5221(3) 0.6513(3) 0.0690(6) Uani 1 1 d . . . . .
O6 O 0.6088(2) 0.5992(3) 0.5809(2) 0.0690(6) Uani 1 1 d . . . . .
O7 O 0.6123(2) 0.6390(3) 0.6572(3) 0.0690(6) Uani 1 1 d . . . . .
O8 O 0.5556(2) 0.5650(3) 0.5936(2) 0.0690(6) Uani 1 1 d . . . . .
Cl3 Cl 0.73070(6) 0.36584(11) 0.33913(8) 0.0546(5) Uani 1 1 d . . . . .
Cl4 Cl 0.65796(7) 0.48042(12) 0.32867(8) 0.0577(6) Uani 1 1 d . . . . .
C79 C 0.6952(3) 0.4190(5) 0.2819(3) 0.058(2) Uani 1 1 d . . . . .
H79A H 0.710338 0.463747 0.286618 0.069 Uiso 1 1 calc R U . . .
H79B H 0.689809 0.396469 0.248910 0.069 Uiso 1 1 calc R U . . .
C80 C 0.6518(3) 0.4319(5) 0.2745(3) 0.058(2) Uani 1 1 d . . . . .
H80A H 0.637463 0.387022 0.271819 0.070 Uiso 1 1 calc R U . . .
H80B H 0.631827 0.457125 0.239957 0.070 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 N4 2.020(6) . ?
Cu1 N5 2.162(5) . ?
Cu1 N7 2.008(6) . ?
Cu1 N10 1.992(6) . ?
N1 N2 1.134(8) . ?
N1 C6 1.572(11) . ?
N2 C7 1.524(10) . ?
N3 N4 1.377(9) . ?
N3 C8 1.348(10) . ?
N3 C12 1.440(9) . ?
N4 C10 1.336(9) . ?
N5 C13 1.479(9) . ?
N5 C14 1.483(9) . ?
N5 C27 1.478(8) . ?
N6 N7 1.369(8) . ?
N6 C15 1.466(10) . ?
N6 C16 1.336(9) . ?
N7 C19 1.319(9) . ?
N8 N9 1.238(9) . ?
N8 C18 1.407(10) . ?
N9 C21 1.456(10) . ?
N10 N11 1.374(7) . ?
N10 C29 1.327(8) . ?
N11 C28 1.454(8) . ?
N11 C32 1.334(9) . ?
N12 N13 1.203(9) . ?
N12 C31 1.441(9) . ?
N13 C34 1.497(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.346(11) . ?
C1 C6 1.378(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(12) . ?
C7 C8 1.367(13) . ?
C7 C10 1.412(13) . ?
C8 C9 1.475(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.507(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.483(10) . ?
C16 C18 1.392(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.422(10) . ?
C19 C20 1.492(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.388(12) . ?
C21 C26 1.378(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.424(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.326(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.332(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(11) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.528(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.489(10) . ?
C29 C31 1.403(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.394(10) . ?
C32 C33 1.489(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.350(11) . ?
C34 C39 1.371(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.361(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(11) . ?
C39 H39 0.9500 . ?
Cu2 N16 2.001(6) . ?
Cu2 N18 2.183(5) . ?
Cu2 N19 1.996(6) . ?
Cu2 N23 2.018(5) . ?
N14 N15 1.227(9) . ?
N14 C45 1.473(10) . ?
N15 C46 1.450(9) . ?
N16 N17 1.365(7) . ?
N16 C47 1.336(8) . ?
N17 C49 1.350(9) . ?
N17 C51 1.456(8) . ?
N18 C52 1.473(8) . ?
N18 C53 1.495(8) . ?
N18 C66 1.472(9) . ?
N19 N20 1.370(7) . ?
N19 C71 1.334(9) . ?
N20 C67 1.463(9) . ?
N20 C68 1.335(9) . ?
N21 N22 1.204(9) . ?
N21 C70 1.413(10) . ?
N22 C73 1.497(11) . ?
N23 N24 1.366(7) . ?
N23 C58 1.325(8) . ?
N24 C54 1.457(8) . ?
N24 C55 1.344(8) . ?
N25 N26 1.262(8) . ?
N25 C57 1.401(8) . ?
N26 C60 1.431(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.359(10) . ?
C40 C45 1.351(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.405(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.404(11) . ?
C46 C47 1.395(10) . ?
C46 C49 1.389(10) . ?
C47 C48 1.481(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.465(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.517(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.518(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.496(9) . ?
C55 C57 1.381(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.409(9) . ?
C58 C59 1.495(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.391(12) . ?
C60 C65 1.390(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.369(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.376(11) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.497(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.510(10) . ?
C68 C70 1.367(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.412(10) . ?
C71 C72 1.483(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.348(12) . ?
C73 C78 1.372(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.376(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.346(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.393(12) . ?
C78 H78 0.9500 . ?
Cl1 O1 1.429(6) . ?
Cl1 O2 1.432(6) . ?
Cl1 O3 1.429(6) . ?
Cl1 O4 1.417(7) . ?
Cl2 O5 1.406(7) . ?
Cl2 O6 1.407(6) . ?
Cl2 O7 1.429(6) . ?
Cl2 O8 1.480(7) . ?
Cl3 C79 1.771(8) . ?
Cl4 C80 1.770(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.473(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 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
N4 Cu1 N5 97.7(2) . . ?
N7 Cu1 N4 113.4(2) . . ?
N7 Cu1 N5 100.1(2) . . ?
N10 Cu1 N4 119.6(2) . . ?
N10 Cu1 N5 98.5(2) . . ?
N10 Cu1 N7 120.2(2) . . ?
N2 N1 C6 99.0(7) . . ?
N1 N2 C7 101.6(7) . . ?
N4 N3 C12 119.6(6) . . ?
C8 N3 N4 111.9(7) . . ?
C8 N3 C12 128.5(7) . . ?
N3 N4 Cu1 120.1(4) . . ?
C10 N4 Cu1 135.4(6) . . ?
C10 N4 N3 104.4(7) . . ?
C13 N5 Cu1 109.9(4) . . ?
C13 N5 C14 110.2(5) . . ?
C14 N5 Cu1 108.9(4) . . ?
C27 N5 Cu1 110.7(4) . . ?
C27 N5 C13 108.2(5) . . ?
C27 N5 C14 108.8(5) . . ?
N7 N6 C15 120.4(6) . . ?
C16 N6 N7 112.0(6) . . ?
C16 N6 C15 127.5(6) . . ?
N6 N7 Cu1 119.4(5) . . ?
C19 N7 Cu1 134.2(5) . . ?
C19 N7 N6 106.2(6) . . ?
N9 N8 C18 114.8(6) . . ?
N8 N9 C21 111.7(7) . . ?
N11 N10 Cu1 120.8(4) . . ?
C29 N10 Cu1 133.6(5) . . ?
C29 N10 N11 105.2(6) . . ?
N10 N11 C28 119.7(5) . . ?
C32 N11 N10 112.4(6) . . ?
C32 N11 C28 127.8(6) . . ?
N13 N12 C31 110.3(7) . . ?
N12 N13 C34 108.9(7) . . ?
C2 C1 H1 119.1 . . ?
C2 C1 C6 121.9(9) . . ?
C6 C1 H1 119.1 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(9) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(8) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(9) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(9) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 N1 109.2(7) . . ?
C1 C6 C5 118.5(8) . . ?
C5 C6 N1 132.0(8) . . ?
C8 C7 N2 114.6(8) . . ?
C8 C7 C10 105.5(7) . . ?
C10 C7 N2 139.8(9) . . ?
N3 C8 C7 107.1(8) . . ?
N3 C8 C9 123.6(9) . . ?
C7 C8 C9 129.3(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C7 111.0(8) . . ?
N4 C10 C11 118.6(8) . . ?
C7 C10 C11 130.4(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
N3 C12 C13 112.6(6) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
N5 C13 C12 113.3(6) . . ?
N5 C13 H13A 108.9 . . ?
N5 C13 H13B 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N5 C14 H14A 108.9 . . ?
N5 C14 H14B 108.9 . . ?
N5 C14 C15 113.2(6) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N6 C15 C14 114.6(6) . . ?
N6 C15 H15A 108.6 . . ?
N6 C15 H15B 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
N6 C16 C17 124.9(7) . . ?
N6 C16 C18 106.4(6) . . ?
C18 C16 C17 128.6(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 C19 133.4(7) . . ?
C16 C18 N8 121.1(6) . . ?
C16 C18 C19 105.4(6) . . ?
N7 C19 C18 109.9(6) . . ?
N7 C19 C20 121.2(7) . . ?
C18 C19 C20 128.9(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N9 115.2(7) . . ?
C26 C21 N9 122.5(8) . . ?
C26 C21 C22 122.2(8) . . ?
C21 C22 H22 122.0 . . ?
C21 C22 C23 116.1(8) . . ?
C23 C22 H22 122.0 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(9) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.4(9) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(8) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 118.0(9) . . ?
C21 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
N5 C27 H27A 109.0 . . ?
N5 C27 H27B 109.0 . . ?
N5 C27 C28 113.1(6) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
N11 C28 C27 113.1(6) . . ?
N11 C28 H28A 109.0 . . ?
N11 C28 H28B 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N10 C29 C30 119.8(7) . . ?
N10 C29 C31 110.6(6) . . ?
C31 C29 C30 129.6(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 N12 136.0(7) . . ?
C32 C31 N12 118.2(6) . . ?
C32 C31 C29 105.8(6) . . ?
N11 C32 C31 106.0(6) . . ?
N11 C32 C33 125.3(7) . . ?
C31 C32 C33 128.7(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N13 112.5(7) . . ?
C35 C34 C39 120.5(8) . . ?
C39 C34 N13 127.0(7) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(8) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(8) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(8) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.5(8) . . ?
C39 C38 H38 120.7 . . ?
C34 C39 C38 120.1(8) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
N16 Cu2 N18 98.2(2) . . ?
N16 Cu2 N23 116.0(2) . . ?
N19 Cu2 N16 123.6(2) . . ?
N19 Cu2 N18 99.0(2) . . ?
N19 Cu2 N23 113.6(2) . . ?
N23 Cu2 N18 99.1(2) . . ?
N15 N14 C45 110.3(7) . . ?
N14 N15 C46 109.1(7) . . ?
N17 N16 Cu2 120.6(4) . . ?
C47 N16 Cu2 132.9(5) . . ?
C47 N16 N17 105.9(6) . . ?
N16 N17 C51 119.3(5) . . ?
C49 N17 N16 111.8(5) . . ?
C49 N17 C51 128.8(6) . . ?
C52 N18 Cu2 110.2(4) . . ?
C52 N18 C53 107.6(5) . . ?
C53 N18 Cu2 111.5(4) . . ?
C66 N18 Cu2 109.4(4) . . ?
C66 N18 C52 109.4(5) . . ?
C66 N18 C53 108.8(5) . . ?
N20 N19 Cu2 120.7(4) . . ?
C71 N19 Cu2 133.2(5) . . ?
C71 N19 N20 105.6(5) . . ?
N19 N20 C67 119.7(6) . . ?
C68 N20 N19 112.0(6) . . ?
C68 N20 C67 128.3(6) . . ?
N22 N21 C70 113.9(7) . . ?
N21 N22 C73 110.7(7) . . ?
N24 N23 Cu2 119.0(4) . . ?
C58 N23 Cu2 133.5(4) . . ?
C58 N23 N24 106.3(5) . . ?
N23 N24 C54 119.6(5) . . ?
C55 N24 N23 112.0(5) . . ?
C55 N24 C54 128.3(5) . . ?
N26 N25 C57 113.3(6) . . ?
N25 N26 C60 112.7(6) . . ?
C41 C40 H40 119.3 . . ?
C45 C40 H40 119.3 . . ?
C45 C40 C41 121.3(8) . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.1(8) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.7(8) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(8) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.5(8) . . ?
C45 C44 H44 120.8 . . ?
C40 C45 N14 114.5(7) . . ?
C40 C45 C44 120.6(7) . . ?
C44 C45 N14 124.9(7) . . ?
C47 C46 N15 136.1(7) . . ?
C49 C46 N15 117.3(7) . . ?
C49 C46 C47 106.6(6) . . ?
N16 C47 C46 109.9(6) . . ?
N16 C47 C48 120.0(7) . . ?
C46 C47 C48 130.1(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N17 C49 C46 105.8(6) . . ?
N17 C49 C50 124.0(7) . . ?
C46 C49 C50 130.3(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N17 C51 H51A 108.9 . . ?
N17 C51 H51B 108.9 . . ?
N17 C51 C52 113.3(6) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
N18 C52 C51 113.5(5) . . ?
N18 C52 H52A 108.9 . . ?
N18 C52 H52B 108.9 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
N18 C53 H53A 109.2 . . ?
N18 C53 H53B 109.2 . . ?
N18 C53 C54 111.9(5) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
N24 C54 C53 113.4(6) . . ?
N24 C54 H54A 108.9 . . ?
N24 C54 H54B 108.9 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
N24 C55 C56 124.0(6) . . ?
N24 C55 C57 105.7(6) . . ?
C57 C55 C56 130.3(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N25 C57 C58 132.7(6) . . ?
C55 C57 N25 120.5(6) . . ?
C55 C57 C58 106.8(6) . . ?
N23 C58 C57 109.2(6) . . ?
N23 C58 C59 121.0(6) . . ?
C57 C58 C59 129.7(6) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 N26 123.6(8) . . ?
C65 C60 N26 115.7(7) . . ?
C65 C60 C61 120.5(8) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(8) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.5(8) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(8) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 120.9(9) . . ?
C65 C64 H64 119.5 . . ?
C60 C65 H65 120.4 . . ?
C64 C65 C60 119.2(8) . . ?
C64 C65 H65 120.4 . . ?
N18 C66 H66A 108.9 . . ?
N18 C66 H66B 108.9 . . ?
N18 C66 C67 113.4(6) . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
N20 C67 C66 114.3(6) . . ?
N20 C67 H67A 108.7 . . ?
N20 C67 H67B 108.7 . . ?
C66 C67 H67A 108.7 . . ?
C66 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
N20 C68 C69 124.0(7) . . ?
N20 C68 C70 106.6(6) . . ?
C70 C68 C69 129.4(7) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 N21 119.6(7) . . ?
C68 C70 C71 106.6(6) . . ?
C71 C70 N21 133.6(7) . . ?
N19 C71 C70 109.2(6) . . ?
N19 C71 C72 120.5(6) . . ?
C70 C71 C72 130.2(7) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N22 124.7(8) . . ?
C74 C73 C78 121.5(9) . . ?
C78 C73 N22 113.8(8) . . ?
C73 C74 H74 120.8 . . ?
C73 C74 C75 118.5(9) . . ?
C75 C74 H74 120.8 . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 120.5(9) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 121.0(9) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 120.8 . . ?
C76 C77 C78 118.4(9) . . ?
C78 C77 H77 120.8 . . ?
C73 C78 C77 120.0(9) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
O1 Cl1 O2 109.6(4) . . ?
O1 Cl1 O3 110.5(4) . . ?
O3 Cl1 O2 109.8(4) . . ?
O4 Cl1 O1 108.6(4) . . ?
O4 Cl1 O2 109.8(4) . . ?
O4 Cl1 O3 108.6(4) . . ?
O5 Cl2 O6 111.3(4) . . ?
O5 Cl2 O7 114.1(4) . . ?
O5 Cl2 O8 110.3(4) . . ?
O6 Cl2 O7 110.8(4) . . ?
O6 Cl2 O8 102.8(4) . . ?
O7 Cl2 O8 106.8(4) . . ?
Cl3 C79 H79A 109.2 . . ?
Cl3 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C80 C79 Cl3 111.9(6) . . ?
C80 C79 H79A 109.2 . . ?
C80 C79 H79B 109.2 . . ?
Cl4 C80 H80A 109.2 . . ?
Cl4 C80 H80B 109.2 . . ?
C79 C80 Cl4 112.2(6) . . ?
C79 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?

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 N4 C10 C7 177.1(5) . . . . ?
Cu1 N4 C10 C11 -2.9(11) . . . . ?
Cu1 N5 C13 C12 -42.7(7) . . . . ?
Cu1 N5 C14 C15 -45.4(7) . . . . ?
Cu1 N5 C27 C28 -42.2(7) . . . . ?
Cu1 N7 C19 C18 175.6(5) . . . . ?
Cu1 N7 C19 C20 -3.5(11) . . . . ?
Cu1 N10 N11 C28 6.8(8) . . . . ?
Cu1 N10 N11 C32 -173.9(4) . . . . ?
Cu1 N10 C29 C30 -7.8(10) . . . . ?
Cu1 N10 C29 C31 172.3(5) . . . . ?
N1 N2 C7 C8 -178.5(7) . . . . ?
N1 N2 C7 C10 3.9(12) . . . . ?
N2 N1 C6 C1 169.3(8) . . . . ?
N2 N1 C6 C5 -16.5(12) . . . . ?
N2 C7 C8 N3 -179.2(6) . . . . ?
N2 C7 C8 C9 -0.7(11) . . . . ?
N2 C7 C10 N4 177.6(8) . . . . ?
N2 C7 C10 C11 -2.5(15) . . . . ?
N3 N4 C10 C7 1.0(8) . . . . ?
N3 N4 C10 C11 -178.9(6) . . . . ?
N3 C12 C13 N5 84.5(7) . . . . ?
N4 N3 C8 C7 1.6(8) . . . . ?
N4 N3 C8 C9 -177.1(7) . . . . ?
N4 N3 C12 C13 -58.6(8) . . . . ?
N5 C14 C15 N6 83.2(8) . . . . ?
N5 C27 C28 N11 82.2(7) . . . . ?
N6 N7 C19 C18 -0.1(8) . . . . ?
N6 N7 C19 C20 -179.2(6) . . . . ?
N6 C16 C18 N8 178.7(7) . . . . ?
N6 C16 C18 C19 -2.1(8) . . . . ?
N7 N6 C15 C14 -57.5(9) . . . . ?
N7 N6 C16 C17 178.8(7) . . . . ?
N7 N6 C16 C18 2.2(8) . . . . ?
N8 N9 C21 C22 -151.1(7) . . . . ?
N8 N9 C21 C26 32.1(11) . . . . ?
N8 C18 C19 N7 -179.6(8) . . . . ?
N8 C18 C19 C20 -0.6(14) . . . . ?
N9 N8 C18 C16 -166.5(7) . . . . ?
N9 N8 C18 C19 14.5(12) . . . . ?
N9 C21 C22 C23 -177.0(7) . . . . ?
N9 C21 C26 C25 175.5(7) . . . . ?
N10 N11 C28 C27 -60.5(8) . . . . ?
N10 N11 C32 C31 0.6(8) . . . . ?
N10 N11 C32 C33 -177.7(7) . . . . ?
N10 C29 C31 N12 -179.2(7) . . . . ?
N10 C29 C31 C32 0.7(8) . . . . ?
N11 N10 C29 C30 179.6(6) . . . . ?
N11 N10 C29 C31 -0.3(7) . . . . ?
N12 N13 C34 C35 177.9(7) . . . . ?
N12 N13 C34 C39 -1.7(11) . . . . ?
N12 C31 C32 N11 179.2(6) . . . . ?
N12 C31 C32 C33 -2.5(11) . . . . ?
N13 N12 C31 C29 2.6(12) . . . . ?
N13 N12 C31 C32 -177.4(7) . . . . ?
N13 C34 C35 C36 -179.7(7) . . . . ?
N13 C34 C39 C38 179.1(7) . . . . ?
C1 C2 C3 C4 -3.2(14) . . . . ?
C2 C1 C6 N1 173.9(8) . . . . ?
C2 C1 C6 C5 -1.2(14) . . . . ?
C2 C3 C4 C5 1.5(14) . . . . ?
C3 C4 C5 C6 0.5(14) . . . . ?
C4 C5 C6 N1 -174.4(8) . . . . ?
C4 C5 C6 C1 -0.6(13) . . . . ?
C6 N1 N2 C7 177.9(6) . . . . ?
C6 C1 C2 C3 3.1(14) . . . . ?
C8 N3 N4 Cu1 -178.4(4) . . . . ?
C8 N3 N4 C10 -1.6(7) . . . . ?
C8 N3 C12 C13 121.6(7) . . . . ?
C8 C7 C10 N4 -0.1(8) . . . . ?
C8 C7 C10 C11 179.8(8) . . . . ?
C10 C7 C8 N3 -0.9(8) . . . . ?
C10 C7 C8 C9 177.7(7) . . . . ?
C12 N3 N4 Cu1 1.7(8) . . . . ?
C12 N3 N4 C10 178.5(6) . . . . ?
C12 N3 C8 C7 -178.6(7) . . . . ?
C12 N3 C8 C9 2.8(11) . . . . ?
C13 N5 C14 C15 75.3(7) . . . . ?
C13 N5 C27 C28 -162.7(6) . . . . ?
C14 N5 C13 C12 -162.8(6) . . . . ?
C14 N5 C27 C28 77.5(7) . . . . ?
C15 N6 N7 Cu1 4.7(8) . . . . ?
C15 N6 N7 C19 -178.9(6) . . . . ?
C15 N6 C16 C17 -3.8(12) . . . . ?
C15 N6 C16 C18 179.5(7) . . . . ?
C16 N6 N7 Cu1 -177.8(5) . . . . ?
C16 N6 N7 C19 -1.3(8) . . . . ?
C16 N6 C15 C14 125.3(8) . . . . ?
C16 C18 C19 N7 1.3(8) . . . . ?
C16 C18 C19 C20 -179.7(7) . . . . ?
C17 C16 C18 N8 2.2(12) . . . . ?
C17 C16 C18 C19 -178.6(7) . . . . ?
C18 N8 N9 C21 -177.4(6) . . . . ?
C21 C22 C23 C24 1.0(11) . . . . ?
C22 C21 C26 C25 -1.0(12) . . . . ?
C22 C23 C24 C25 -0.5(13) . . . . ?
C23 C24 C25 C26 -0.9(13) . . . . ?
C24 C25 C26 C21 1.6(12) . . . . ?
C26 C21 C22 C23 -0.2(12) . . . . ?
C27 N5 C13 C12 78.3(7) . . . . ?
C27 N5 C14 C15 -166.2(6) . . . . ?
C28 N11 C32 C31 179.8(6) . . . . ?
C28 N11 C32 C33 1.4(11) . . . . ?
C29 N10 N11 C28 -179.4(6) . . . . ?
C29 N10 N11 C32 -0.2(7) . . . . ?
C29 C31 C32 N11 -0.8(7) . . . . ?
C29 C31 C32 C33 177.5(7) . . . . ?
C30 C29 C31 N12 0.9(13) . . . . ?
C30 C29 C31 C32 -179.2(7) . . . . ?
C31 N12 N13 C34 179.5(6) . . . . ?
C32 N11 C28 C27 120.4(7) . . . . ?
C34 C35 C36 C37 1.1(12) . . . . ?
C35 C34 C39 C38 -0.4(12) . . . . ?
C35 C36 C37 C38 -1.7(12) . . . . ?
C36 C37 C38 C39 1.2(11) . . . . ?
C37 C38 C39 C34 -0.1(11) . . . . ?
C39 C34 C35 C36 -0.1(12) . . . . ?
Cu2 N16 N17 C49 -171.9(4) . . . . ?
Cu2 N16 N17 C51 7.2(7) . . . . ?
Cu2 N16 C47 C46 171.5(5) . . . . ?
Cu2 N16 C47 C48 -7.4(10) . . . . ?
Cu2 N18 C52 C51 -40.6(6) . . . . ?
Cu2 N18 C53 C54 -38.5(6) . . . . ?
Cu2 N18 C66 C67 -45.4(7) . . . . ?
Cu2 N19 N20 C67 8.0(8) . . . . ?
Cu2 N19 N20 C68 -172.9(4) . . . . ?
Cu2 N19 C71 C70 171.7(5) . . . . ?
Cu2 N19 C71 C72 -8.2(9) . . . . ?
Cu2 N23 N24 C54 16.6(8) . . . . ?
Cu2 N23 N24 C55 -167.6(4) . . . . ?
Cu2 N23 C58 C57 165.5(5) . . . . ?
Cu2 N23 C58 C59 -13.8(10) . . . . ?
N14 N15 C46 C47 -1.7(11) . . . . ?
N14 N15 C46 C49 177.9(6) . . . . ?
N15 N14 C45 C40 -178.7(7) . . . . ?
N15 N14 C45 C44 -0.8(10) . . . . ?
N15 C46 C47 N16 178.1(7) . . . . ?
N15 C46 C47 C48 -3.2(13) . . . . ?
N15 C46 C49 N17 -178.2(6) . . . . ?
N15 C46 C49 C50 1.5(11) . . . . ?
N16 N17 C49 C46 -1.0(7) . . . . ?
N16 N17 C49 C50 179.3(7) . . . . ?
N16 N17 C51 C52 -62.1(8) . . . . ?
N17 N16 C47 C46 0.9(7) . . . . ?
N17 N16 C47 C48 -178.0(6) . . . . ?
N17 C51 C52 N18 82.9(7) . . . . ?
N18 C53 C54 N24 81.9(7) . . . . ?
N18 C66 C67 N20 83.4(8) . . . . ?
N19 N20 C67 C66 -59.8(8) . . . . ?
N19 N20 C68 C69 -178.5(7) . . . . ?
N19 N20 C68 C70 0.1(8) . . . . ?
N20 N19 C71 C70 0.5(7) . . . . ?
N20 N19 C71 C72 -179.4(6) . . . . ?
N20 C68 C70 N21 176.5(6) . . . . ?
N20 C68 C70 C71 0.3(8) . . . . ?
N21 N22 C73 C74 -3.6(11) . . . . ?
N21 N22 C73 C78 178.9(7) . . . . ?
N21 C70 C71 N19 -176.0(7) . . . . ?
N21 C70 C71 C72 3.9(13) . . . . ?
N22 N21 C70 C68 -176.1(6) . . . . ?
N22 N21 C70 C71 -1.0(11) . . . . ?
N22 C73 C74 C75 -179.1(8) . . . . ?
N22 C73 C78 C77 178.8(7) . . . . ?
N23 N24 C54 C53 -69.6(7) . . . . ?
N23 N24 C55 C56 179.6(6) . . . . ?
N23 N24 C55 C57 -1.0(7) . . . . ?
N24 N23 C58 C57 -1.3(7) . . . . ?
N24 N23 C58 C59 179.4(6) . . . . ?
N24 C55 C57 N25 -178.6(6) . . . . ?
N24 C55 C57 C58 0.1(7) . . . . ?
N25 N26 C60 C61 -27.5(10) . . . . ?
N25 N26 C60 C65 157.9(7) . . . . ?
N25 C57 C58 N23 179.3(7) . . . . ?
N25 C57 C58 C59 -1.5(12) . . . . ?
N26 N25 C57 C55 167.4(6) . . . . ?
N26 N25 C57 C58 -11.0(10) . . . . ?
N26 C60 C61 C62 -177.5(7) . . . . ?
N26 C60 C65 C64 178.6(7) . . . . ?
C40 C41 C42 C43 -1.3(12) . . . . ?
C41 C40 C45 N14 -179.6(7) . . . . ?
C41 C40 C45 C44 2.4(12) . . . . ?
C41 C42 C43 C44 0.9(11) . . . . ?
C42 C43 C44 C45 1.0(11) . . . . ?
C43 C44 C45 N14 179.5(7) . . . . ?
C43 C44 C45 C40 -2.7(11) . . . . ?
C45 N14 N15 C46 179.9(6) . . . . ?
C45 C40 C41 C42 -0.4(12) . . . . ?
C47 N16 N17 C49 0.1(7) . . . . ?
C47 N16 N17 C51 179.2(6) . . . . ?
C47 C46 C49 N17 1.5(8) . . . . ?
C47 C46 C49 C50 -178.8(7) . . . . ?
C49 N17 C51 C52 116.8(7) . . . . ?
C49 C46 C47 N16 -1.5(8) . . . . ?
C49 C46 C47 C48 177.2(7) . . . . ?
C51 N17 C49 C46 -180.0(6) . . . . ?
C51 N17 C49 C50 0.3(11) . . . . ?
C52 N18 C53 C54 82.5(6) . . . . ?
C52 N18 C66 C67 -166.2(6) . . . . ?
C53 N18 C52 C51 -162.4(5) . . . . ?
C53 N18 C66 C67 76.6(7) . . . . ?
C54 N24 C55 C56 -5.0(11) . . . . ?
C54 N24 C55 C57 174.4(6) . . . . ?
C55 N24 C54 C53 115.3(7) . . . . ?
C55 C57 C58 N23 0.8(8) . . . . ?
C55 C57 C58 C59 179.9(7) . . . . ?
C56 C55 C57 N25 0.7(11) . . . . ?
C56 C55 C57 C58 179.5(7) . . . . ?
C57 N25 N26 C60 178.6(6) . . . . ?
C58 N23 N24 C54 -174.4(6) . . . . ?
C58 N23 N24 C55 1.4(7) . . . . ?
C60 C61 C62 C63 1.0(12) . . . . ?
C61 C60 C65 C64 3.8(12) . . . . ?
C61 C62 C63 C64 0.5(12) . . . . ?
C62 C63 C64 C65 0.2(12) . . . . ?
C63 C64 C65 C60 -2.3(12) . . . . ?
C65 C60 C61 C62 -3.1(12) . . . . ?
C66 N18 C52 C51 79.6(7) . . . . ?
C66 N18 C53 C54 -159.2(5) . . . . ?
C67 N20 C68 C69 0.5(11) . . . . ?
C67 N20 C68 C70 179.1(6) . . . . ?
C68 N20 C67 C66 121.2(8) . . . . ?
C68 C70 C71 N19 -0.5(8) . . . . ?
C68 C70 C71 C72 179.5(7) . . . . ?
C69 C68 C70 N21 -5.0(12) . . . . ?
C69 C68 C70 C71 178.7(7) . . . . ?
C70 N21 N22 C73 176.9(6) . . . . ?
C71 N19 N20 C67 -179.5(6) . . . . ?
C71 N19 N20 C68 -0.4(7) . . . . ?
C73 C74 C75 C76 0.3(13) . . . . ?
C74 C73 C78 C77 1.2(13) . . . . ?
C74 C75 C76 C77 1.7(13) . . . . ?
C75 C76 C77 C78 -2.2(13) . . . . ?
C76 C77 C78 C73 0.8(13) . . . . ?
C78 C73 C74 C75 -1.8(13) . . . . ?
Cl3 C79 C80 Cl4 65.3(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
