# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_vxs185
_database_code_depnum_ccdc_archive 'CCDC 2141980'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker Varinder Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2022-01-13 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-01-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
'dicopper(II) complex of orthophenylene linked macrocycles'
_chemical_name_systematic        VSX185
_chemical_formula_moiety         'C44 H44 Cu2 N8, 2(C2 H3 N), 2(B F4)'
_chemical_formula_sum            'C48 H50 B2 Cu2 F8 N10'
_chemical_formula_weight         1067.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNCuBF
_chemical_oxdiff_usercomment     M649
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3827(2)
_cell_length_b                   13.8186(4)
_cell_length_c                   18.5659(5)
_cell_angle_alpha                77.963(2)
_cell_angle_beta                 84.825(2)
_cell_angle_gamma                81.221(2)
_cell_volume                     2322.42(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18516
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.7230
_cell_measurement_theta_min      3.6570
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42909
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.821
_diffrn_reflns_theta_min         3.696
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    1.00    --  -42.17  57.00-180.00  101
  2  ω    -87.00  -6.00   1.00    1.00    --  -42.17 125.00 -60.00   81
  3  ω   -115.00 -14.00   1.00    1.00    --  -42.17 -57.00  30.00  101
  4  ω    -21.00  75.00   1.00    1.00    --   42.17 -77.00 -90.00   96
  5  ω     31.00 130.00   1.00    1.00    --  104.32 -45.00-150.00   99
  6  ω    103.00 178.00   1.00    1.00    --  104.32  77.00 120.00   75
  7  ω     28.00 137.00   1.00    1.00    --  104.32 -77.00 150.00  109
  8  ω     22.00 106.00   1.00    1.00    --  104.32 -95.00  90.00   84
  9  ω     32.00 133.00   1.00    1.00    --  104.32 -61.00   0.00  101
 10  ω     28.00 133.00   1.00    1.00    --  104.32 -30.00  90.00  105
 11  ω     28.00 133.00   1.00    1.00    --  104.32 -30.00 -30.00  105
 12  ω     31.00 112.00   1.00    1.00    --  104.32-125.00 -90.00   81
 13  ω     31.00 112.00   1.00    1.00    --  104.32-125.00 -30.00   81
 14  ω     22.00 106.00   1.00    1.00    --  104.32 -95.00   0.00   84
 15  ω     22.00 106.00   1.00    1.00    --  104.32 -95.00 -30.00   84
 16  ω     16.00 178.00   1.00    1.00    --  104.32   0.00 120.00  162
 17  ω   -115.00 -14.00   1.00    1.00    --  -42.17 -57.00-150.00  101
 18  ω      8.00  42.00   1.00    1.00    --   42.17  82.00 -56.72   34
 19  ω      9.00  42.00   1.00    1.00    --   42.17  81.00-131.98   33
 20  ω      8.00  42.00   1.00    1.00    --   42.17  82.00 173.96   34
 21  ω     75.00 177.00   1.00    1.00    --  104.32  61.00   0.00  102
 22  ω     76.00 177.00   1.00    1.00    --  104.32  56.00 -35.40  101
 23  ω     75.00 177.00   1.00    1.00    --  104.32  61.00-180.00  102
 24  ω     73.00 178.00   1.00    1.00    --  104.32  70.00 127.69  105
 25  ω     52.00 178.00   1.00    1.00    --  104.32  15.00 -60.00  126
 26  ω     75.00 177.00   1.00    1.00    --  104.32  61.00 -66.68  102
 27  ω     75.00 177.00   1.00    1.00    --  104.32  61.00  30.00  102
 28  ω     73.00 178.00   1.00    1.00    --  104.32  70.00-122.70  105
 29  ω     75.00 177.00   1.00    1.00    --  104.32  61.00  60.00  102
 30  ω     75.00 177.00   1.00    1.00    --  104.32  61.00  90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0251559000
_diffrn_orient_matrix_UB_12      0.0274416000
_diffrn_orient_matrix_UB_13      0.0768591000
_diffrn_orient_matrix_UB_21      -0.0571592000
_diffrn_orient_matrix_UB_22      -0.1001165000
_diffrn_orient_matrix_UB_23      0.0311969000
_diffrn_orient_matrix_UB_31      0.1542816000
_diffrn_orient_matrix_UB_32      -0.0496748000
_diffrn_orient_matrix_UB_33      0.0185533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7719
_reflns_number_total             9116
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.848
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9116
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.025
_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)+(0.0557P)²+2.9050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1168
_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. Same fragment restrains
{B1, F11, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B3, F31, F32, F33, F34}
{B1, F11, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{B2, F21, F22, F23, F24}
3. Others
 Fixed Sof: B2(0.85) F21(0.85) F22(0.85) F23(0.85) F24(0.85) B3(0.15)
 F31(0.15) F32(0.15) F33(0.15) F34(0.15)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C19(H19A,H19B), C17(H17A,H17B), C18(H18A,H18B), C27(H27A,
 H27B), C43(H43A,H43B), C44(H44A,H44B), C2(H2A,H2B), C1(H1A,H1B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C8(H8), C24(H24), C21(H21), C42(H42), C11(H11), C5(H5),
 C3(H3), C16(H16), C37(H37), C38(H38), C6(H6), C34(H34), C40(H40), C29(H29),
 C39(H39), C7(H7), C12(H12), C14(H14), C33(H33), C13(H13), C32(H32), C31(H31)
4.c Idealised Me refined as rotating group:
 C470(H47A,H47B,H47C), C450(H45A,H45B,H45C)
;
_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 0.32715(4) 0.61296(3) 0.30149(2) 0.02489(10) Uani 1 1 d . . . . .
Cu2 Cu 0.22440(4) 0.83990(3) 0.73120(2) 0.02550(10) Uani 1 1 d . . . . .
N1 N 0.3829(2) 0.54612(15) 0.21914(11) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.1881(2) 0.52802(16) 0.34656(11) 0.0276(4) Uani 1 1 d . . . . .
N3 N 0.2777(2) 0.67963(15) 0.39434(11) 0.0262(4) Uani 1 1 d . . . . .
N4 N 0.4797(2) 0.69482(15) 0.28133(12) 0.0279(4) Uani 1 1 d . . . . .
N5 N 0.1974(2) 0.70524(15) 0.77830(12) 0.0277(4) Uani 1 1 d . . . . .
N6 N 0.0900(3) 0.90205(16) 0.79718(12) 0.0320(5) Uani 1 1 d . . . . .
N7 N 0.2411(2) 0.98231(15) 0.67434(11) 0.0252(4) Uani 1 1 d . . . . .
N8 N 0.3846(2) 0.80303(15) 0.66664(11) 0.0261(4) Uani 1 1 d . . . . .
C20 C 0.1760(3) 0.83703(17) 0.44340(13) 0.0243(5) Uani 1 1 d . . . . .
C25 C 0.1648(3) 0.95290(17) 0.55282(13) 0.0235(5) Uani 1 1 d . . . . .
C36 C 0.2258(3) 0.63057(18) 0.73652(14) 0.0277(5) Uani 1 1 d . . . . .
C23 C 0.0921(3) 0.86991(18) 0.56439(14) 0.0251(5) Uani 1 1 d . . . . .
H23 H 0.038326 0.851869 0.609845 0.030 Uiso 1 1 calc R U . . .
C22 C 0.2469(3) 0.92121(18) 0.43144(14) 0.0262(5) Uani 1 1 d . . . . .
H22 H 0.300091 0.939566 0.385873 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3560(3) 0.44915(18) 0.22136(13) 0.0257(5) Uani 1 1 d . . . . .
C8 C 0.4424(3) 0.38583(19) 0.17887(14) 0.0282(5) Uani 1 1 d . . . . .
H8 H 0.522896 0.409634 0.149489 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2409(3) 0.97858(18) 0.48503(14) 0.0259(5) Uani 1 1 d . . . . .
H24 H 0.289177 1.035996 0.475458 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0968(3) 0.81317(18) 0.51060(14) 0.0259(5) Uani 1 1 d . . . . .
H21 H 0.045452 0.757249 0.519557 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1501(3) 1.01893(18) 0.60910(14) 0.0259(5) Uani 1 1 d . . . . .
H26A H 0.174469 1.085368 0.583860 0.031 Uiso 1 1 calc R U . . .
H26B H 0.047522 1.028185 0.627473 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4534(3) 0.59541(18) 0.15609(14) 0.0275(5) Uani 1 1 d . . . . .
C19 C 0.1794(3) 0.77752(18) 0.38301(14) 0.0267(5) Uani 1 1 d . . . . .
H19A H 0.080050 0.764264 0.378738 0.032 Uiso 1 1 calc R U . . .
H19B H 0.209768 0.819090 0.335586 0.032 Uiso 1 1 calc R U . . .
C41 C 0.3305(3) 0.63590(18) 0.67520(14) 0.0281(5) Uani 1 1 d . . . . .
C42 C 0.4125(3) 0.71714(19) 0.64853(14) 0.0287(5) Uani 1 1 d . . . . .
H42 H 0.493345 0.706517 0.615027 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5004(3) 0.7447(2) 0.34172(15) 0.0313(6) Uani 1 1 d . . . . .
H17A H 0.459099 0.816080 0.329905 0.038 Uiso 1 1 calc R U . . .
H17B H 0.604674 0.740327 0.348820 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2466(3) 0.40477(18) 0.26980(14) 0.0274(5) Uani 1 1 d . . . . .
C18 C 0.4239(3) 0.6920(2) 0.41142(14) 0.0305(5) Uani 1 1 d . . . . .
H18A H 0.479567 0.625881 0.429700 0.037 Uiso 1 1 calc R U . . .
H18B H 0.416938 0.732039 0.450378 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5466(3) 0.66651(19) 0.15804(14) 0.0298(5) Uani 1 1 d . . . . .
C11 C 0.4279(3) 0.58096(19) 0.08511(14) 0.0322(6) Uani 1 1 d . . . . .
H11 H 0.360118 0.538234 0.080901 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2176(3) 0.3084(2) 0.26596(15) 0.0325(6) Uani 1 1 d . . . . .
H5 H 0.139997 0.281899 0.296286 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1523(3) 0.68098(19) 0.85219(15) 0.0294(5) Uani 1 1 d . . . . .
C3 C 0.1670(3) 0.44733(19) 0.32773(14) 0.0284(5) Uani 1 1 d . . . . .
H3 H 0.092286 0.413042 0.354485 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5641(3) 0.70487(19) 0.22297(15) 0.0301(5) Uani 1 1 d . . . . .
H16 H 0.643833 0.740016 0.222241 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1911(3) 1.04651(19) 0.72966(14) 0.0311(6) Uani 1 1 d . . . . .
H27A H 0.168842 1.117043 0.704233 0.037 Uiso 1 1 calc R U . . .
H27B H 0.268314 1.042118 0.763671 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1458(3) 0.54975(19) 0.74933(16) 0.0321(6) Uani 1 1 d . . . . .
H37 H 0.075163 0.543885 0.789416 0.039 Uiso 1 1 calc R U . . .
C38 C 0.1666(3) 0.4786(2) 0.70563(17) 0.0360(6) Uani 1 1 d . . . . .
H38 H 0.110449 0.425141 0.716323 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2971(3) 0.2522(2) 0.22029(15) 0.0351(6) Uani 1 1 d . . . . .
H6 H 0.273365 0.188841 0.217116 0.042 Uiso 1 1 calc R U . . .
C43 C 0.4641(3) 0.88492(19) 0.62764(14) 0.0289(5) Uani 1 1 d . . . . .
H43A H 0.456435 0.894099 0.573732 0.035 Uiso 1 1 calc R U . . .
H43B H 0.567527 0.868591 0.638132 0.035 Uiso 1 1 calc R U . . .
C44 C 0.3990(3) 0.98057(19) 0.65401(14) 0.0294(5) Uani 1 1 d . . . . .
H44A H 0.449163 0.985940 0.697405 0.035 Uiso 1 1 calc R U . . .
H44B H 0.414209 1.038938 0.614429 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1901(3) 0.5844(2) 0.89572(15) 0.0316(6) Uani 1 1 d . . . . .
H34 H 0.247969 0.534774 0.873342 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1089(3) 0.5577(2) 0.41197(15) 0.0324(6) Uani 1 1 d . . . . .
H2A H 0.074096 0.499271 0.445429 0.039 Uiso 1 1 calc R U . . .
H2B H 0.024712 0.608588 0.397555 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3497(3) 0.5610(2) 0.63245(15) 0.0322(6) Uani 1 1 d . . . . .
H40 H 0.421502 0.564247 0.592845 0.039 Uiso 1 1 calc R U . . .
C1 C 0.2145(3) 0.60044(19) 0.44963(14) 0.0306(5) Uani 1 1 d . . . . .
H1A H 0.164007 0.629148 0.491150 0.037 Uiso 1 1 calc R U . . .
H1B H 0.291992 0.547060 0.469474 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0373(3) 0.8579(2) 0.85911(15) 0.0344(6) Uani 1 1 d . . . . .
H29 H -0.029340 0.897280 0.886665 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2691(3) 0.4842(2) 0.64586(16) 0.0364(6) Uani 1 1 d . . . . .
H39 H 0.282197 0.435843 0.615394 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0568(3) 1.01139(19) 0.77293(16) 0.0361(6) Uani 1 1 d . . . . .
H28A H 0.033085 1.043802 0.816113 0.043 Uiso 1 1 calc R U . . .
H28B H -0.026614 1.028243 0.741393 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4142(3) 0.29044(19) 0.17847(14) 0.0326(6) Uani 1 1 d . . . . .
H7 H 0.475585 0.250503 0.149229 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4992(4) 0.6274(2) 0.02204(15) 0.0399(7) Uani 1 1 d . . . . .
H12 H 0.479639 0.615773 -0.024541 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6206(3) 0.7100(2) 0.09290(16) 0.0386(6) Uani 1 1 d . . . . .
H14 H 0.687470 0.754016 0.095744 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1459(3) 0.5603(2) 0.96913(16) 0.0380(6) Uani 1 1 d . . . . .
H33 H 0.174604 0.494866 0.996198 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5992(4) 0.6909(2) 0.02548(16) 0.0430(7) Uani 1 1 d . . . . .
H13 H 0.651171 0.720211 -0.017823 0.052 Uiso 1 1 calc R U . . .
C32 C 0.0598(4) 0.6301(2) 1.00460(17) 0.0442(7) Uani 1 1 d . . . . .
H32 H 0.026576 0.612237 1.054829 0.053 Uiso 1 1 calc R U . . .
C30 C 0.0710(3) 0.7532(2) 0.89029(15) 0.0334(6) Uani 1 1 d . . . . .
C31 C 0.0243(4) 0.7248(2) 0.96523(17) 0.0420(7) Uani 1 1 d . . . . .
H31 H -0.033533 0.772986 0.989007 0.050 Uiso 1 1 calc R U . . .
C480 C 0.0870(5) 0.7555(3) 0.1893(2) 0.0627(11) Uani 1 1 d . . . . .
C470 C 0.1720(5) 0.7970(3) 0.1238(3) 0.0708(12) Uani 1 1 d . . . . .
H47A H 0.207657 0.744666 0.095651 0.106 Uiso 1 1 calc R U . . .
H47B H 0.254150 0.822931 0.138570 0.106 Uiso 1 1 calc R U . . .
H47C H 0.111570 0.851342 0.093117 0.106 Uiso 1 1 calc R U . . .
N100 N 0.0214(6) 0.7264(2) 0.2413(2) 0.0954(16) Uani 1 1 d . . . . .
C460 C 0.7572(5) 0.9929(3) 0.0451(2) 0.0617(10) Uani 1 1 d . . . . .
C450 C 0.6447(6) 1.0767(4) 0.0237(3) 0.0828(14) Uani 1 1 d . . . . .
H45A H 0.621226 1.079756 -0.027134 0.124 Uiso 1 1 calc R U . . .
H45B H 0.679197 1.139001 0.027156 0.124 Uiso 1 1 calc R U . . .
H45C H 0.558186 1.067847 0.056787 0.124 Uiso 1 1 calc R U . . .
N90 N 0.8459(5) 0.9306(3) 0.0620(3) 0.0929(14) Uani 1 1 d . . . . .
B1 B 0.2713(3) 0.2738(2) 0.50260(17) 0.0314(6) Uani 1 1 d D . . . .
F11 F 0.38042(18) 0.19297(11) 0.52199(10) 0.0389(4) Uani 1 1 d D . . . .
F12 F 0.1752(2) 0.27805(14) 0.56226(11) 0.0509(5) Uani 1 1 d D . . . .
F13 F 0.2068(2) 0.25554(14) 0.44296(10) 0.0497(5) Uani 1 1 d D . . . .
F14 F 0.33433(17) 0.36170(11) 0.48252(10) 0.0386(4) Uani 1 1 d D . . . .
B2 B 0.3834(6) 0.9923(3) 0.1777(2) 0.0381(11) Uiso 0.85 1 d D . P A 1
F21 F 0.4862(2) 1.05343(16) 0.18008(12) 0.0501(5) Uani 0.85 1 d D . P A 1
F22 F 0.2870(8) 1.0393(5) 0.1258(4) 0.0585(12) Uani 0.85 1 d D . P A 1
F23 F 0.4533(3) 0.90528(17) 0.15904(17) 0.0690(7) Uani 0.85 1 d D . P A 1
F24 F 0.3105(5) 0.9742(4) 0.2467(2) 0.0652(11) Uani 0.85 1 d D . P A 1
B3 B 0.3480(16) 0.9791(11) 0.1909(10) 0.018(4) Uiso 0.15 1 d D . P B 2
F31 F 0.5001(10) 0.9511(8) 0.1890(6) 0.036(2) Uani 0.15 1 d D . P B 2
F32 F 0.318(4) 1.054(2) 0.1305(18) 0.081(14) Uani 0.15 1 d D . P B 2
F33 F 0.2935(16) 0.8926(10) 0.1851(11) 0.083(6) Uani 0.15 1 d D . P B 2
F34 F 0.295(3) 1.0104(16) 0.2551(13) 0.055(6) Uani 0.15 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.939(2) . ?
Cu1 N2 1.909(2) . ?
Cu1 N3 2.103(2) . ?
Cu1 N4 1.921(2) . ?
Cu2 N5 1.928(2) . ?
Cu2 N6 1.912(2) . ?
Cu2 N7 2.052(2) . ?
Cu2 N8 1.911(2) . ?
N1 C9 1.393(3) . ?
N1 C10 1.392(3) . ?
N2 C3 1.283(3) . ?
N2 C2 1.465(3) . ?
N3 C19 1.503(3) . ?
N3 C18 1.479(3) . ?
N3 C1 1.491(3) . ?
N4 C17 1.474(3) . ?
N4 C16 1.279(3) . ?
N5 C36 1.396(3) . ?
N5 C35 1.386(3) . ?
N6 C29 1.279(4) . ?
N6 C28 1.477(3) . ?
N7 C26 1.500(3) . ?
N7 C27 1.493(3) . ?
N7 C44 1.493(3) . ?
N8 C42 1.283(3) . ?
N8 C43 1.476(3) . ?
C20 C22 1.395(3) . ?
C20 C21 1.398(4) . ?
C20 C19 1.518(3) . ?
C25 C23 1.392(3) . ?
C25 C24 1.396(3) . ?
C25 C26 1.509(3) . ?
C36 C41 1.432(4) . ?
C36 C37 1.407(4) . ?
C23 H23 0.9500 . ?
C23 C21 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C24 1.388(3) . ?
C9 C8 1.415(3) . ?
C9 C4 1.426(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(4) . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C10 C15 1.420(4) . ?
C10 C11 1.419(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C41 C42 1.436(4) . ?
C41 C40 1.412(3) . ?
C42 H42 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(4) . ?
C4 C5 1.417(3) . ?
C4 C3 1.430(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C15 C16 1.446(4) . ?
C15 C14 1.407(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(4) . ?
C35 C34 1.420(4) . ?
C35 C30 1.429(4) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.526(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C33 1.375(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.514(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.364(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.440(4) . ?
C39 H39 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.370(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.396(4) . ?
C13 H13 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.367(4) . ?
C30 C31 1.413(4) . ?
C31 H31 0.9500 . ?
C480 C470 1.456(6) . ?
C480 N100 1.130(6) . ?
C470 H47A 0.9800 . ?
C470 H47B 0.9800 . ?
C470 H47C 0.9800 . ?
C460 C450 1.457(6) . ?
C460 N90 1.117(6) . ?
C450 H45A 0.9800 . ?
C450 H45B 0.9800 . ?
C450 H45C 0.9800 . ?
B1 F11 1.405(4) . ?
B1 F12 1.369(4) . ?
B1 F13 1.393(3) . ?
B1 F14 1.398(3) . ?
B2 F21 1.385(6) . ?
B2 F22 1.374(6) . ?
B2 F23 1.374(5) . ?
B2 F24 1.389(6) . ?
B3 F31 1.420(14) . ?
B3 F32 1.373(15) . ?
B3 F33 1.398(14) . ?
B3 F34 1.377(14) . ?

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
N1 Cu1 N3 176.35(9) . . ?
N2 Cu1 N1 95.51(9) . . ?
N2 Cu1 N3 84.74(8) . . ?
N2 Cu1 N4 165.53(9) . . ?
N4 Cu1 N1 95.22(9) . . ?
N4 Cu1 N3 83.94(8) . . ?
N5 Cu2 N7 174.98(9) . . ?
N6 Cu2 N5 95.11(9) . . ?
N6 Cu2 N7 85.72(9) . . ?
N8 Cu2 N5 95.77(9) . . ?
N8 Cu2 N6 166.15(10) . . ?
N8 Cu2 N7 84.18(9) . . ?
C9 N1 Cu1 121.90(16) . . ?
C10 N1 Cu1 119.51(16) . . ?
C10 N1 C9 118.6(2) . . ?
C3 N2 Cu1 126.28(18) . . ?
C3 N2 C2 119.7(2) . . ?
C2 N2 Cu1 113.83(16) . . ?
C19 N3 Cu1 116.23(15) . . ?
C18 N3 Cu1 100.58(15) . . ?
C18 N3 C19 111.42(19) . . ?
C18 N3 C1 112.6(2) . . ?
C1 N3 Cu1 102.89(14) . . ?
C1 N3 C19 112.4(2) . . ?
C17 N4 Cu1 114.42(17) . . ?
C16 N4 Cu1 125.58(18) . . ?
C16 N4 C17 119.9(2) . . ?
C36 N5 Cu2 118.64(17) . . ?
C35 N5 Cu2 121.75(17) . . ?
C35 N5 C36 119.6(2) . . ?
C29 N6 Cu2 125.67(19) . . ?
C29 N6 C28 120.6(2) . . ?
C28 N6 Cu2 113.57(17) . . ?
C26 N7 Cu2 116.06(14) . . ?
C27 N7 Cu2 104.26(15) . . ?
C27 N7 C26 107.95(19) . . ?
C27 N7 C44 111.66(19) . . ?
C44 N7 Cu2 103.81(15) . . ?
C44 N7 C26 112.82(19) . . ?
C42 N8 Cu2 123.88(19) . . ?
C42 N8 C43 119.6(2) . . ?
C43 N8 Cu2 115.83(16) . . ?
C22 C20 C21 117.9(2) . . ?
C22 C20 C19 120.2(2) . . ?
C21 C20 C19 121.8(2) . . ?
C23 C25 C24 118.2(2) . . ?
C23 C25 C26 120.8(2) . . ?
C24 C25 C26 120.8(2) . . ?
N5 C36 C41 121.8(2) . . ?
N5 C36 C37 121.6(2) . . ?
C37 C36 C41 116.5(2) . . ?
C25 C23 H23 119.5 . . ?
C21 C23 C25 121.0(2) . . ?
C21 C23 H23 119.5 . . ?
C20 C22 H22 119.5 . . ?
C24 C22 C20 121.1(2) . . ?
C24 C22 H22 119.5 . . ?
N1 C9 C8 121.8(2) . . ?
N1 C9 C4 122.6(2) . . ?
C8 C9 C4 115.5(2) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 C9 122.5(2) . . ?
C7 C8 H8 118.7 . . ?
C25 C24 H24 119.6 . . ?
C22 C24 C25 120.8(2) . . ?
C22 C24 H24 119.6 . . ?
C20 C21 H21 119.5 . . ?
C23 C21 C20 121.0(2) . . ?
C23 C21 H21 119.5 . . ?
N7 C26 C25 116.24(19) . . ?
N7 C26 H26A 108.2 . . ?
N7 C26 H26B 108.2 . . ?
C25 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
N1 C10 C15 122.8(2) . . ?
N1 C10 C11 120.8(2) . . ?
C11 C10 C15 116.3(2) . . ?
N3 C19 C20 115.2(2) . . ?
N3 C19 H19A 108.5 . . ?
N3 C19 H19B 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C36 C41 C42 125.1(2) . . ?
C40 C41 C36 119.5(2) . . ?
C40 C41 C42 115.2(2) . . ?
N8 C42 C41 124.8(2) . . ?
N8 C42 H42 117.6 . . ?
C41 C42 H42 117.6 . . ?
N4 C17 H17A 110.2 . . ?
N4 C17 H17B 110.2 . . ?
N4 C17 C18 107.6(2) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C9 C4 C3 124.8(2) . . ?
C5 C4 C9 120.0(2) . . ?
C5 C4 C3 115.1(2) . . ?
N3 C18 C17 109.0(2) . . ?
N3 C18 H18A 109.9 . . ?
N3 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C10 C15 C16 124.1(2) . . ?
C14 C15 C10 120.1(2) . . ?
C14 C15 C16 115.6(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.1 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
N5 C35 C34 122.2(2) . . ?
N5 C35 C30 121.9(2) . . ?
C34 C35 C30 115.8(2) . . ?
N2 C3 C4 125.4(2) . . ?
N2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
N4 C16 C15 124.6(2) . . ?
N4 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
N7 C27 H27A 109.9 . . ?
N7 C27 H27B 109.9 . . ?
N7 C27 C28 109.1(2) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.3(3) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 118.0(2) . . ?
C7 C6 H6 121.0 . . ?
N8 C43 H43A 110.0 . . ?
N8 C43 H43B 110.0 . . ?
N8 C43 C44 108.6(2) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
N7 C44 C43 111.6(2) . . ?
N7 C44 H44A 109.3 . . ?
N7 C44 H44B 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C35 C34 H34 118.8 . . ?
C33 C34 C35 122.3(3) . . ?
C33 C34 H34 118.8 . . ?
N2 C2 H2A 110.5 . . ?
N2 C2 H2B 110.5 . . ?
N2 C2 C1 106.3(2) . . ?
H2A C2 H2B 108.7 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C41 C40 H40 118.8 . . ?
C39 C40 C41 122.5(3) . . ?
C39 C40 H40 118.8 . . ?
N3 C1 C2 108.4(2) . . ?
N3 C1 H1A 110.0 . . ?
N3 C1 H1B 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N6 C29 H29 117.5 . . ?
N6 C29 C30 125.0(3) . . ?
C30 C29 H29 117.5 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.3(2) . . ?
C40 C39 H39 120.9 . . ?
N6 C28 C27 106.6(2) . . ?
N6 C28 H28A 110.4 . . ?
N6 C28 H28B 110.4 . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 119.0 . . ?
C34 C33 H33 119.4 . . ?
C34 C33 C32 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 H13 120.8 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 H32 120.8 . . ?
C35 C30 C29 124.7(2) . . ?
C31 C30 C35 120.1(3) . . ?
C31 C30 C29 115.1(2) . . ?
C32 C31 C30 122.1(3) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
N100 C480 C470 177.3(4) . . ?
C480 C470 H47A 109.5 . . ?
C480 C470 H47B 109.5 . . ?
C480 C470 H47C 109.5 . . ?
H47A C470 H47B 109.5 . . ?
H47A C470 H47C 109.5 . . ?
H47B C470 H47C 109.5 . . ?
N90 C460 C450 177.8(5) . . ?
C460 C450 H45A 109.5 . . ?
C460 C450 H45B 109.5 . . ?
C460 C450 H45C 109.5 . . ?
H45A C450 H45B 109.5 . . ?
H45A C450 H45C 109.5 . . ?
H45B C450 H45C 109.5 . . ?
F12 B1 F11 108.4(2) . . ?
F12 B1 F13 111.8(2) . . ?
F12 B1 F14 110.5(2) . . ?
F13 B1 F11 106.5(2) . . ?
F13 B1 F14 110.6(2) . . ?
F14 B1 F11 108.8(2) . . ?
F21 B2 F24 108.4(4) . . ?
F22 B2 F21 109.6(5) . . ?
F22 B2 F24 109.4(5) . . ?
F23 B2 F21 108.1(4) . . ?
F23 B2 F22 109.9(5) . . ?
F23 B2 F24 111.4(4) . . ?
F32 B3 F31 107.4(19) . . ?
F32 B3 F33 110.9(18) . . ?
F32 B3 F34 110.8(19) . . ?
F33 B3 F31 104.2(11) . . ?
F34 B3 F31 112.3(16) . . ?
F34 B3 F33 111.1(15) . . ?

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 N1 C9 C8 -153.53(19) . . . . ?
Cu1 N1 C9 C4 22.2(3) . . . . ?
Cu1 N1 C10 C15 31.1(3) . . . . ?
Cu1 N1 C10 C11 -145.0(2) . . . . ?
Cu1 N2 C3 C4 1.3(4) . . . . ?
Cu1 N2 C2 C1 -34.2(2) . . . . ?
Cu1 N3 C19 C20 -164.81(16) . . . . ?
Cu1 N3 C18 C17 51.4(2) . . . . ?
Cu1 N3 C1 C2 -45.0(2) . . . . ?
Cu1 N4 C17 C18 16.8(3) . . . . ?
Cu1 N4 C16 C15 8.6(4) . . . . ?
Cu2 N5 C36 C41 29.0(3) . . . . ?
Cu2 N5 C36 C37 -146.5(2) . . . . ?
Cu2 N5 C35 C34 -151.7(2) . . . . ?
Cu2 N5 C35 C30 24.9(3) . . . . ?
Cu2 N6 C29 C30 0.5(4) . . . . ?
Cu2 N6 C28 C27 -30.2(3) . . . . ?
Cu2 N7 C26 C25 -52.8(3) . . . . ?
Cu2 N7 C27 C28 -43.4(2) . . . . ?
Cu2 N7 C44 C43 42.4(2) . . . . ?
Cu2 N8 C42 C41 -1.6(4) . . . . ?
Cu2 N8 C43 C44 3.4(3) . . . . ?
N1 C9 C8 C7 -177.7(2) . . . . ?
N1 C9 C4 C5 175.6(2) . . . . ?
N1 C9 C4 C3 -9.1(4) . . . . ?
N1 C10 C15 C16 -8.3(4) . . . . ?
N1 C10 C15 C14 176.7(2) . . . . ?
N1 C10 C11 C12 -178.5(2) . . . . ?
N2 C2 C1 N3 53.1(3) . . . . ?
N4 C17 C18 N3 -47.2(3) . . . . ?
N5 C36 C41 C42 -2.2(4) . . . . ?
N5 C36 C41 C40 -176.7(2) . . . . ?
N5 C36 C37 C38 175.9(2) . . . . ?
N5 C35 C34 C33 179.8(3) . . . . ?
N5 C35 C30 C29 -5.0(4) . . . . ?
N5 C35 C30 C31 178.6(3) . . . . ?
N6 C29 C30 C35 -9.2(5) . . . . ?
N6 C29 C30 C31 167.4(3) . . . . ?
N7 C27 C28 N6 48.9(3) . . . . ?
N8 C43 C44 N7 -31.5(3) . . . . ?
C20 C22 C24 C25 0.7(4) . . . . ?
C25 C23 C21 C20 0.6(4) . . . . ?
C36 N5 C35 C34 27.6(4) . . . . ?
C36 N5 C35 C30 -155.7(2) . . . . ?
C36 C41 C42 N8 -13.7(4) . . . . ?
C36 C41 C40 C39 1.9(4) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C23 C25 C24 C22 -1.7(4) . . . . ?
C23 C25 C26 N7 80.6(3) . . . . ?
C22 C20 C21 C23 -1.7(4) . . . . ?
C22 C20 C19 N3 105.0(3) . . . . ?
C9 N1 C10 C15 -148.2(2) . . . . ?
C9 N1 C10 C11 35.7(3) . . . . ?
C9 C8 C7 C6 0.3(4) . . . . ?
C9 C4 C5 C6 4.3(4) . . . . ?
C9 C4 C3 N2 -3.9(4) . . . . ?
C8 C9 C4 C5 -8.4(3) . . . . ?
C8 C9 C4 C3 166.9(2) . . . . ?
C24 C25 C23 C21 1.0(4) . . . . ?
C24 C25 C26 N7 -105.3(3) . . . . ?
C21 C20 C22 C24 1.0(4) . . . . ?
C21 C20 C19 N3 -78.4(3) . . . . ?
C26 N7 C27 C28 80.6(2) . . . . ?
C26 N7 C44 C43 -84.1(2) . . . . ?
C26 C25 C23 C21 175.3(2) . . . . ?
C26 C25 C24 C22 -175.9(2) . . . . ?
C10 N1 C9 C8 25.7(3) . . . . ?
C10 N1 C9 C4 -158.5(2) . . . . ?
C10 C15 C16 N4 -14.0(4) . . . . ?
C10 C15 C14 C13 4.2(4) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C19 N3 C18 C17 -72.4(2) . . . . ?
C19 N3 C1 C2 80.8(2) . . . . ?
C19 C20 C22 C24 177.8(2) . . . . ?
C19 C20 C21 C23 -178.4(2) . . . . ?
C41 C36 C37 C38 0.2(4) . . . . ?
C41 C40 C39 C38 -1.8(4) . . . . ?
C42 N8 C43 C44 174.0(2) . . . . ?
C42 C41 C40 C39 -173.2(2) . . . . ?
C17 N4 C16 C15 -174.6(2) . . . . ?
C4 C9 C8 C7 6.3(4) . . . . ?
C4 C5 C6 C7 2.6(4) . . . . ?
C18 N3 C19 C20 -50.4(3) . . . . ?
C18 N3 C1 C2 -152.4(2) . . . . ?
C15 C10 C11 C12 5.1(4) . . . . ?
C15 C14 C13 C12 0.9(5) . . . . ?
C11 C10 C15 C16 168.0(2) . . . . ?
C11 C10 C15 C14 -7.0(4) . . . . ?
C11 C12 C13 C14 -2.9(5) . . . . ?
C5 C4 C3 N2 171.5(3) . . . . ?
C5 C6 C7 C8 -4.9(4) . . . . ?
C35 N5 C36 C41 -150.4(2) . . . . ?
C35 N5 C36 C37 34.2(4) . . . . ?
C35 C34 C33 C32 0.6(4) . . . . ?
C35 C30 C31 C32 3.0(5) . . . . ?
C3 N2 C2 C1 141.3(2) . . . . ?
C3 C4 C5 C6 -171.4(3) . . . . ?
C16 N4 C17 C18 -160.4(2) . . . . ?
C16 C15 C14 C13 -171.2(3) . . . . ?
C27 N7 C26 C25 -169.3(2) . . . . ?
C27 N7 C44 C43 154.1(2) . . . . ?
C37 C36 C41 C42 173.5(2) . . . . ?
C37 C36 C41 C40 -1.0(4) . . . . ?
C37 C38 C39 C40 1.0(4) . . . . ?
C43 N8 C42 C41 -171.4(2) . . . . ?
C44 N7 C26 C25 66.8(3) . . . . ?
C44 N7 C27 C28 -154.9(2) . . . . ?
C34 C35 C30 C29 171.9(3) . . . . ?
C34 C35 C30 C31 -4.6(4) . . . . ?
C34 C33 C32 C31 -2.4(5) . . . . ?
C2 N2 C3 C4 -173.6(2) . . . . ?
C40 C41 C42 N8 161.1(2) . . . . ?
C1 N3 C19 C20 77.0(3) . . . . ?
C1 N3 C18 C17 160.3(2) . . . . ?
C29 N6 C28 C27 146.0(3) . . . . ?
C29 C30 C31 C32 -173.8(3) . . . . ?
C28 N6 C29 C30 -175.2(3) . . . . ?
C14 C15 C16 N4 161.2(3) . . . . ?
C33 C32 C31 C30 0.6(5) . . . . ?
C30 C35 C34 C33 2.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.216
_oxdiff_exptl_absorpt_empirical_full_min 0.723
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN by vapour diffusion of diethylether'
_exptl_crystal_preparation       
'electrocatalysis; hydrogen production; proton reduction'
