# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_hrd85_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287581'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H66 B3 Cu3 F18 N6, 1.5(C7 H16)'
_chemical_formula_sum            'C79.50 H90 B3 Cu3 F18 N6'
_chemical_formula_weight         1694.62
_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'
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'
_vrf_PLAT910_hrd85_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: These reflections are obstructed by hardware
;
_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                   16.9215(7)
_cell_length_b                   16.9436(7)
_cell_length_c                   17.6659(8)
_cell_angle_alpha                72.604(2)
_cell_angle_beta                 69.820(2)
_cell_angle_gamma                60.055(2)
_cell_volume                     4069.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0458 before and 0.0384 after correction.
The Ratio of minimum to maximum transmission is 0.9093.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68277
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.532
_diffrn_reflns_theta_min         2.559
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_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                19360
_reflns_number_total             24572
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         24572
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.024
_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)+(0.0470P)²+3.8326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83-C82 = C82-C81 = C81-C80 = C80-C79 = C79-C78 = C78-C77
 1.52 with sigma of 0.02
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F = C1F-C1G
 1.52 with sigma of 0.02
 C1H-C1I = C1I-C1J = C1J-C1K = C1K-C1L = C1L-C1M = C1M-C1N
 1.52 with sigma of 0.02
 C83-C81
 2.53 with sigma of 0.04
 C82-C80 = C80-C78
 2.55 with sigma of 0.04
 C81-C79 = C79-C77
 2.54 with sigma of 0.04
 C1A-C1C
 2.53 with sigma of 0.04
 C1B-C1D = C1D-C1F
 2.55 with sigma of 0.04
 C1C-C1E = C1E-C1G
 2.54 with sigma of 0.04
 C1H-C1J
 2.53 with sigma of 0.04
 C1I-C1K = C1K-C1M
 2.55 with sigma of 0.04
 C1J-C1L = C1L-C1N
 2.54 with sigma of 0.04
 C83-C82 \\sim C82-C81 \\sim C81-C80 \\sim C80-C79 \\sim C79-C78 \\sim C78-C77
 with sigma of 0.02
 C83-C81 \\sim C81-C79 \\sim C82-C80 \\sim C80-C78 \\sim C79-C77
 with sigma of 0.02
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F \\sim C1E-C1G
 with sigma of 0.02
 C1H-C1I \\sim C1I-C1J \\sim C1J-C1K \\sim C1K-C1L \\sim C1L-C1M \\sim C1M-C1N
 with sigma of 0.02
 C1H-C1J \\sim C1J-C1L \\sim C1I-C1K \\sim C1K-C1M \\sim C1L-C1N
 with sigma of 0.02
 F16-C51 \\sim F16A-C51
 with sigma of 0.02
 F17-C51 \\sim F17A-C51
 with sigma of 0.02
 F18-C51 \\sim F18A-C51
 with sigma of 0.02
 F16A-F18A \\sim F16A-F17A \\sim F18A-F17A \\sim F16-F17 \\sim F16-F18 \\sim
F17-F18
 with sigma of 0.04
 C51-F16A \\sim C51-F18A \\sim C51-F17A \\sim C51-F16 \\sim C51-F17 \\sim
C51-F18
 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L \\sim C1M \\sim C1N: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F16A \\sim F16 \\sim F18A \\sim F18 \\sim F17A \\sim F17: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.005 within 2A
4. Rigid body (RIGU) restrains
 C77, C78, C79, C80, C81, C82, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1H, C1I, C1J, C1K, C1L, C1M, C1N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C51, F18, F17, F16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F16A, F17A, F18A, C49, C51
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=
 Sof(H1JA)=Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=
 Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(H1NC)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=FVAR(1)
 Sof(F16A)=Sof(F18A)=Sof(F17A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Fixed Sof: C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C78(0.5) H78A(0.5)
 H78B(0.5) C79(0.5) H79A(0.5) H79B(0.5) C80(0.5) H80A(0.5) H80B(0.5) C81(0.5)
 H81A(0.5) H81B(0.5) C82(0.5) H82A(0.5) H82B(0.5) C83(0.5) H83A(0.5) H83B(0.5)
 H83C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,
 H82B), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB),
 C1F(H1FA,H1FB), C1I(H1IA,H1IB), C1J(H1JA,H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB),
  C1M(H1MA,H1MB)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C17(H17), C19(H19), C31(H31), C33(H33), C40(H40), C42(H42),
 C54(H54), C56(H56), C63(H63), C65(H65)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C77(H77A,
 H77B,H77C), C83(H83A,H83B,H83C), C1A(H1AA,H1AB,H1AC), C1G(H1GA,H1GB,H1GC),
 C1H(H1HA,H1HB,H1HC), C1N(H1NA,H1NB,H1NC)
;
_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 0.23979(2) 0.65626(2) 0.21332(2) 0.01711(5) Uani 1 1 d . . . . .
Cu2 Cu 0.45488(2) 0.53920(2) 0.23361(2) 0.02236(6) Uani 1 1 d . . . . .
Cu3 Cu 0.33540(2) 0.43326(2) 0.25525(2) 0.02007(6) Uani 1 1 d . . . . .
F1 F 0.20836(8) 0.95373(8) 0.13513(8) 0.0249(2) Uani 1 1 d . . . . .
F2 F 0.12527(8) 0.90947(9) 0.24497(8) 0.0292(3) Uani 1 1 d . . . . .
F3 F 0.16895(9) 0.85093(8) 0.13702(9) 0.0328(3) Uani 1 1 d . . . . .
F4 F 0.49774(9) 0.74634(8) 0.31191(8) 0.0290(3) Uani 1 1 d . . . . .
F5 F 0.52802(9) 0.60707(8) 0.31156(9) 0.0329(3) Uani 1 1 d . . . . .
F6 F 0.58022(8) 0.68347(10) 0.20359(9) 0.0341(3) Uani 1 1 d . . . . .
F7 F 0.64851(9) 0.46386(10) 0.22005(14) 0.0621(6) Uani 1 1 d . . . . .
F8 F 0.74215(9) 0.32413(10) 0.25898(10) 0.0381(3) Uani 1 1 d . . . . .
F9 F 0.73308(10) 0.36956(11) 0.13409(10) 0.0440(4) Uani 1 1 d . . . . .
F10 F 0.54750(8) 0.13186(8) 0.24330(10) 0.0365(3) Uani 1 1 d . . . . .
F11 F 0.45772(13) 0.18094(12) 0.35497(10) 0.0548(5) Uani 1 1 d . . . . .
F12 F 0.40952(10) 0.24143(9) 0.24503(12) 0.0509(5) Uani 1 1 d . . . . .
F13 F 0.22214(9) 0.33247(8) 0.34453(9) 0.0349(3) Uani 1 1 d . . . . .
F14 F 0.08914(8) 0.35903(8) 0.33055(9) 0.0316(3) Uani 1 1 d . . . . .
F15 F 0.21091(10) 0.32285(9) 0.23049(9) 0.0359(3) Uani 1 1 d . . . . .
F16 F 0.06153(11) 0.77094(10) 0.17496(14) 0.0392(5) Uani 0.898(3) 1 d D U P A 1
F17 F -0.04810(11) 0.75537(10) 0.27402(10) 0.0345(4) Uani 0.898(3) 1 d D U P A
1
F18 F -0.03208(13) 0.7292(2) 0.15664(16) 0.0296(5) Uani 0.898(3) 1 d D U P A 1
N1 N 0.30885(10) 0.71709(10) 0.20849(10) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.39256(10) 0.66633(10) 0.23095(10) 0.0180(3) Uani 1 1 d . . . . .
N3 N 0.51586(11) 0.41217(11) 0.23524(12) 0.0246(4) Uani 1 1 d . . . . .
N4 N 0.46355(10) 0.36627(11) 0.25147(11) 0.0211(3) Uani 1 1 d . . . . .
N5 N 0.20880(10) 0.49931(10) 0.25334(10) 0.0178(3) Uani 1 1 d . . . . .
N6 N 0.16978(10) 0.59240(10) 0.22960(10) 0.0178(3) Uani 1 1 d . . . . .
C1 C 0.28466(11) 0.80638(12) 0.20553(11) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.35149(12) 0.81817(12) 0.22458(11) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.41776(12) 0.72661(12) 0.23969(11) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.19670(12) 0.87989(12) 0.18111(11) 0.0169(3) Uani 1 1 d . . . . .
C5 C 0.50620(13) 0.69098(13) 0.26624(13) 0.0215(4) Uani 1 1 d . . . . .
C6 C 0.25956(12) 0.98445(12) 0.27258(11) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.22117(13) 1.07802(13) 0.23515(12) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.13399(14) 1.14122(13) 0.27304(13) 0.0238(4) Uani 1 1 d . . . . .
H8 H 0.108119 1.203108 0.246314 0.029 Uiso 1 1 calc R U . . .
C9 C 0.08411(14) 1.11621(15) 0.34854(14) 0.0264(4) Uani 1 1 d . . . . .
C10 C 0.12368(14) 1.02577(15) 0.38720(13) 0.0255(4) Uani 1 1 d . . . . .
H10 H 0.091438 1.008492 0.440168 0.031 Uiso 1 1 calc R U . . .
C11 C 0.20931(13) 0.95969(13) 0.35049(11) 0.0188(3) Uani 1 1 d . . . . .
C12 C 0.27033(15) 1.11257(14) 0.15316(13) 0.0258(4) Uani 1 1 d . . . . .
H12A H 0.325522 1.113412 0.158785 0.039 Uiso 1 1 calc R U . . .
H12B H 0.227261 1.175097 0.133253 0.039 Uiso 1 1 calc R U . . .
H12C H 0.290104 1.071637 0.114248 0.039 Uiso 1 1 calc R U . . .
C13 C -0.01127(17) 1.18618(18) 0.38696(17) 0.0414(6) Uani 1 1 d . . . . .
H13A H -0.038270 1.156042 0.438217 0.062 Uiso 1 1 calc R U . . .
H13B H -0.052687 1.212189 0.349507 0.062 Uiso 1 1 calc R U . . .
H13C H -0.004668 1.235648 0.398060 0.062 Uiso 1 1 calc R U . . .
C14 C 0.24574(15) 0.86307(15) 0.39833(13) 0.0275(4) Uani 1 1 d . . . . .
H14A H 0.228417 0.825017 0.381171 0.041 Uiso 1 1 calc R U . . .
H14B H 0.218113 0.865757 0.456772 0.041 Uiso 1 1 calc R U . . .
H14C H 0.314238 0.835990 0.387966 0.041 Uiso 1 1 calc R U . . .
C15 C 0.44431(12) 0.92121(11) 0.17953(11) 0.0141(3) Uani 1 1 d . . . . .
C16 C 0.48296(12) 0.95229(12) 0.21757(11) 0.0164(3) Uani 1 1 d . . . . .
C17 C 0.57060(13) 0.95119(13) 0.18035(11) 0.0180(3) Uani 1 1 d . . . . .
H17 H 0.596284 0.970585 0.207300 0.022 Uiso 1 1 calc R U . . .
C18 C 0.62146(13) 0.92260(13) 0.10511(12) 0.0194(3) Uani 1 1 d . . . . .
C19 C 0.58182(13) 0.89648(13) 0.06593(11) 0.0194(3) Uani 1 1 d . . . . .
H19 H 0.614791 0.879111 0.013361 0.023 Uiso 1 1 calc R U . . .
C20 C 0.49479(12) 0.89498(12) 0.10155(11) 0.0167(3) Uani 1 1 d . . . . .
C21 C 0.43284(14) 0.98512(15) 0.29921(12) 0.0245(4) Uani 1 1 d . . . . .
H21A H 0.475069 0.993464 0.319214 0.037 Uiso 1 1 calc R U . . .
H21B H 0.413698 0.939276 0.338229 0.037 Uiso 1 1 calc R U . . .
H21C H 0.377172 1.043960 0.293254 0.037 Uiso 1 1 calc R U . . .
C22 C 0.71674(14) 0.92112(17) 0.06708(13) 0.0282(4) Uani 1 1 d . . . . .
H22A H 0.709813 0.984420 0.052335 0.042 Uiso 1 1 calc R U . . .
H22B H 0.745818 0.891829 0.017968 0.042 Uiso 1 1 calc R U . . .
H22C H 0.756517 0.886150 0.106234 0.042 Uiso 1 1 calc R U . . .
C23 C 0.45746(14) 0.86777(15) 0.05195(12) 0.0238(4) Uani 1 1 d . . . . .
H23A H 0.472297 0.802228 0.068771 0.036 Uiso 1 1 calc R U . . .
H23B H 0.486679 0.878814 -0.006152 0.036 Uiso 1 1 calc R U . . .
H23C H 0.389251 0.904659 0.061132 0.036 Uiso 1 1 calc R U . . .
C24 C 0.60594(12) 0.34781(13) 0.23033(13) 0.0222(4) Uani 1 1 d . . . . .
C25 C 0.61538(12) 0.25796(12) 0.24564(12) 0.0183(3) Uani 1 1 d . . . . .
C26 C 0.52192(12) 0.27558(12) 0.25860(12) 0.0182(3) Uani 1 1 d . . . . .
C27 C 0.68234(14) 0.37681(14) 0.21061(16) 0.0309(5) Uani 1 1 d . . . . .
C28 C 0.48403(13) 0.20758(13) 0.27601(14) 0.0252(4) Uani 1 1 d . . . . .
C29 C 0.70431(12) 0.08660(12) 0.32679(11) 0.0176(3) Uani 1 1 d . . . . .
C30 C 0.67489(14) 0.10546(14) 0.40739(12) 0.0233(4) Uani 1 1 d . . . . .
C31 C 0.68925(16) 0.03353(16) 0.47281(13) 0.0305(5) Uani 1 1 d . . . . .
H31 H 0.671595 0.047309 0.526245 0.037 Uiso 1 1 calc R U . . .
C32 C 0.72860(17) -0.05778(16) 0.46238(13) 0.0315(5) Uani 1 1 d . . . . .
C33 C 0.75295(15) -0.07606(14) 0.38379(13) 0.0256(4) Uani 1 1 d . . . . .
H33 H 0.776995 -0.137784 0.375847 0.031 Uiso 1 1 calc R U . . .
C34 C 0.74312(12) -0.00643(13) 0.31624(12) 0.0188(3) Uani 1 1 d . . . . .
C35 C 0.63194(16) 0.20240(15) 0.42582(14) 0.0313(5) Uani 1 1 d . . . . .
H35A H 0.571914 0.239403 0.409872 0.047 Uiso 1 1 calc R U . . .
H35B H 0.674671 0.230413 0.395101 0.047 Uiso 1 1 calc R U . . .
H35C H 0.621482 0.200068 0.484415 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7442(2) -0.13447(19) 0.53463(16) 0.0484(7) Uani 1 1 d . . . . .
H36A H 0.772726 -0.125106 0.568869 0.073 Uiso 1 1 calc R U . . .
H36B H 0.786015 -0.193876 0.515154 0.073 Uiso 1 1 calc R U . . .
H36C H 0.683826 -0.134134 0.566691 0.073 Uiso 1 1 calc R U . . .
C37 C 0.77545(13) -0.03474(13) 0.23334(12) 0.0211(4) Uani 1 1 d . . . . .
H37A H 0.839389 -0.041182 0.207944 0.032 Uiso 1 1 calc R U . . .
H37B H 0.733253 0.012388 0.198771 0.032 Uiso 1 1 calc R U . . .
H37C H 0.774677 -0.093802 0.239497 0.032 Uiso 1 1 calc R U . . .
C38 C 0.79666(12) 0.14725(12) 0.18104(11) 0.0160(3) Uani 1 1 d . . . . .
C39 C 0.88491(12) 0.10870(12) 0.20027(11) 0.0158(3) Uani 1 1 d . . . . .
C40 C 0.96621(12) 0.08942(12) 0.13785(11) 0.0174(3) Uani 1 1 d . . . . .
H40 H 1.024750 0.064422 0.151422 0.021 Uiso 1 1 calc R U . . .
C41 C 0.96481(13) 0.10540(12) 0.05645(12) 0.0190(3) Uani 1 1 d . . . . .
C42 C 0.87819(14) 0.14417(14) 0.03786(12) 0.0230(4) Uani 1 1 d . . . . .
H42 H 0.875736 0.156187 -0.017569 0.028 Uiso 1 1 calc R U . . .
C43 C 0.79500(13) 0.16589(13) 0.09807(12) 0.0207(4) Uani 1 1 d . . . . .
C44 C 0.89537(13) 0.08851(15) 0.28670(12) 0.0243(4) Uani 1 1 d . . . . .
H44A H 0.889594 0.031627 0.314974 0.036 Uiso 1 1 calc R U . . .
H44B H 0.846191 0.139761 0.315743 0.036 Uiso 1 1 calc R U . . .
H44C H 0.957111 0.081056 0.285307 0.036 Uiso 1 1 calc R U . . .
C45 C 1.05431(14) 0.08233(15) -0.00959(13) 0.0250(4) Uani 1 1 d . . . . .
H45A H 1.046213 0.068746 -0.055834 0.038 Uiso 1 1 calc R U . . .
H45B H 1.105588 0.028347 0.011860 0.038 Uiso 1 1 calc R U . . .
H45C H 1.069356 0.134911 -0.027755 0.038 Uiso 1 1 calc R U . . .
C46 C 0.70464(15) 0.20509(18) 0.07063(14) 0.0341(5) Uani 1 1 d . . . . .
H46A H 0.666751 0.269877 0.078262 0.051 Uiso 1 1 calc R U . . .
H46B H 0.669134 0.169939 0.103180 0.051 Uiso 1 1 calc R U . . .
H46C H 0.719876 0.200684 0.012804 0.051 Uiso 1 1 calc R U . . .
C47 C 0.14305(12) 0.47111(12) 0.26452(12) 0.0161(3) Uani 1 1 d . . . . .
C48 C 0.05875(12) 0.54461(12) 0.24988(11) 0.0161(3) Uani 1 1 d . . . . .
C49 C 0.08027(12) 0.61933(12) 0.22929(12) 0.0169(3) Uani 1 1 d . . . . .
C50 C 0.16622(13) 0.37149(13) 0.29211(13) 0.0226(4) Uani 1 1 d . . . . .
C51 C 0.01696(13) 0.71857(13) 0.20694(13) 0.0260(4) Uani 1 1 d D . . . .
C52 C -0.13033(12) 0.61246(12) 0.29581(12) 0.0164(3) Uani 1 1 d . . . . .
C53 C -0.20618(12) 0.67020(13) 0.25716(12) 0.0186(3) Uani 1 1 d . . . . .
C54 C -0.29030(13) 0.73219(14) 0.29995(13) 0.0234(4) Uani 1 1 d . . . . .
H54 H -0.339514 0.772487 0.272759 0.028 Uiso 1 1 calc R U . . .
C55 C -0.30454(13) 0.73699(15) 0.38071(14) 0.0265(4) Uani 1 1 d . . . . .
C56 C -0.23117(14) 0.67835(15) 0.41913(13) 0.0253(4) Uani 1 1 d . . . . .
H56 H -0.240283 0.679699 0.474977 0.030 Uiso 1 1 calc R U . . .
C57 C -0.14489(13) 0.61785(13) 0.37791(12) 0.0204(4) Uani 1 1 d . . . . .
C58 C -0.19892(14) 0.66773(15) 0.17028(13) 0.0256(4) Uani 1 1 d . . . . .
H58A H -0.199269 0.610906 0.167757 0.038 Uiso 1 1 calc R U . . .
H58B H -0.140380 0.669512 0.135312 0.038 Uiso 1 1 calc R U . . .
H58C H -0.252404 0.721152 0.151337 0.038 Uiso 1 1 calc R U . . .
C59 C -0.39706(16) 0.80438(19) 0.42611(17) 0.0407(6) Uani 1 1 d . . . . .
H59A H -0.402604 0.784634 0.485045 0.061 Uiso 1 1 calc R U . . .
H59B H -0.448924 0.806110 0.411672 0.061 Uiso 1 1 calc R U . . .
H59C H -0.399503 0.865983 0.410978 0.061 Uiso 1 1 calc R U . . .
C60 C -0.07033(15) 0.55723(16) 0.42616(13) 0.0293(4) Uani 1 1 d . . . . .
H60A H -0.020905 0.577773 0.407254 0.044 Uiso 1 1 calc R U . . .
H60B H -0.043157 0.493110 0.418126 0.044 Uiso 1 1 calc R U . . .
H60C H -0.098711 0.561621 0.484286 0.044 Uiso 1 1 calc R U . . .
C61 C -0.02143(12) 0.47742(12) 0.19557(12) 0.0176(3) Uani 1 1 d . . . . .
C62 C 0.04217(13) 0.46486(13) 0.11800(12) 0.0209(4) Uani 1 1 d . . . . .
C63 C 0.05596(15) 0.39952(15) 0.07605(13) 0.0250(4) Uani 1 1 d . . . . .
H63 H 0.097995 0.392930 0.023687 0.030 Uiso 1 1 calc R U . . .
C64 C 0.01008(15) 0.34394(14) 0.10857(13) 0.0250(4) Uani 1 1 d . . . . .
C65 C -0.05400(14) 0.35730(14) 0.18347(13) 0.0245(4) Uani 1 1 d . . . . .
H65 H -0.086904 0.320491 0.205833 0.029 Uiso 1 1 calc R U . . .
C66 C -0.07164(12) 0.42301(13) 0.22696(12) 0.0203(4) Uani 1 1 d . . . . .
C67 C 0.09471(15) 0.52295(16) 0.07461(13) 0.0276(4) Uani 1 1 d . . . . .
H67A H 0.150533 0.498467 0.095597 0.041 Uiso 1 1 calc R U . . .
H67B H 0.053764 0.586797 0.084324 0.041 Uiso 1 1 calc R U . . .
H67C H 0.113781 0.521143 0.015856 0.041 Uiso 1 1 calc R U . . .
C68 C 0.02940(19) 0.27041(17) 0.06423(15) 0.0353(5) Uani 1 1 d . . . . .
H68A H 0.066874 0.278182 0.008631 0.053 Uiso 1 1 calc R U . . .
H68B H -0.030160 0.275781 0.061905 0.053 Uiso 1 1 calc R U . . .
H68C H 0.064047 0.209458 0.093320 0.053 Uiso 1 1 calc R U . . .
C69 C -0.14373(14) 0.43301(15) 0.30786(14) 0.0278(4) Uani 1 1 d . . . . .
H69A H -0.198085 0.493351 0.303402 0.042 Uiso 1 1 calc R U . . .
H69B H -0.115887 0.427926 0.350432 0.042 Uiso 1 1 calc R U . . .
H69C H -0.163869 0.384226 0.322074 0.042 Uiso 1 1 calc R U . . .
B1 B 0.35187(13) 0.91065(13) 0.22582(12) 0.0143(3) Uani 1 1 d . . . . .
B2 B 0.70542(13) 0.16325(14) 0.25087(13) 0.0163(4) Uani 1 1 d . . . . .
B3 B -0.03383(13) 0.54469(13) 0.24742(13) 0.0156(4) Uani 1 1 d . . . . .
C77 C 0.3479(7) 0.3407(6) 0.0266(7) 0.098(3) Uani 0.5 1 d D U P B -1
H77A H 0.380430 0.327310 -0.029164 0.148 Uiso 0.5 1 calc R U P B -1
H77B H 0.282056 0.354062 0.036896 0.148 Uiso 0.5 1 calc R U P B -1
H77C H 0.377975 0.287230 0.065507 0.148 Uiso 0.5 1 calc R U P B -1
C78 C 0.3530(7) 0.4217(7) 0.0366(7) 0.063(2) Uani 0.5 1 d D U P B -1
H78A H 0.305558 0.477426 0.011018 0.075 Uiso 0.5 1 calc R U P B -1
H78B H 0.333445 0.424503 0.095797 0.075 Uiso 0.5 1 calc R U P B -1
C79 C 0.4417(8) 0.4283(10) 0.0046(15) 0.089(5) Uani 0.5 1 d D U P B -1
H79A H 0.488822 0.372781 0.030772 0.106 Uiso 0.5 1 calc R U P B -1
H79B H 0.461615 0.424362 -0.054359 0.106 Uiso 0.5 1 calc R U P B -1
C80 C 0.4483(10) 0.5076(9) 0.0127(12) 0.084(4) Uani 0.5 1 d D U P B -1
H80A H 0.427868 0.511270 0.071754 0.101 Uiso 0.5 1 calc R U P B -1
H80B H 0.400653 0.562780 -0.013201 0.101 Uiso 0.5 1 calc R U P B -1
C81 C 0.5354(9) 0.5179(9) -0.0183(10) 0.085(4) Uani 0.5 1 d D U P B -1
H81A H 0.584105 0.461766 0.005620 0.102 Uiso 0.5 1 calc R U P B -1
H81B H 0.554457 0.517713 -0.077891 0.102 Uiso 0.5 1 calc R U P B -1
C82 C 0.5395(9) 0.5966(11) -0.0056(16) 0.086(4) Uani 0.5 1 d D U P B -1
H82A H 0.492222 0.652092 -0.031704 0.104 Uiso 0.5 1 calc R U P B -1
H82B H 0.516490 0.598244 0.053814 0.104 Uiso 0.5 1 calc R U P B -1
C83 C 0.6232(9) 0.6098(10) -0.0310(12) 0.119(6) Uani 0.5 1 d D U P B -1
H83A H 0.669666 0.570422 -0.071966 0.179 Uiso 0.5 1 calc R U P B -1
H83B H 0.649040 0.593452 0.016358 0.179 Uiso 0.5 1 calc R U P B -1
H83C H 0.607753 0.674531 -0.054548 0.179 Uiso 0.5 1 calc R U P B -1
C1A C 0.4928(5) 0.4242(5) 0.4876(5) 0.093(2) Uani 0.648(7) 1 d D U P C 1
H1AA H 0.524214 0.448107 0.434978 0.140 Uiso 0.648(7) 1 calc R U P C 1
H1AB H 0.532491 0.358397 0.502124 0.140 Uiso 0.648(7) 1 calc R U P C 1
H1AC H 0.481944 0.457565 0.529769 0.140 Uiso 0.648(7) 1 calc R U P C 1
C1B C 0.4022(7) 0.4371(8) 0.4817(11) 0.104(4) Uani 0.648(7) 1 d D U P C 1
H1BA H 0.371730 0.410946 0.534428 0.125 Uiso 0.648(7) 1 calc R U P C 1
H1BB H 0.413505 0.403111 0.439270 0.125 Uiso 0.648(7) 1 calc R U P C 1
C1C C 0.3373(5) 0.5375(6) 0.4607(5) 0.074(2) Uani 0.648(7) 1 d D U P C 1
H1CA H 0.327780 0.571019 0.502852 0.089 Uiso 0.648(7) 1 calc R U P C 1
H1CB H 0.368541 0.562883 0.407968 0.089 Uiso 0.648(7) 1 calc R U P C 1
C1D C 0.2430(5) 0.5563(5) 0.4545(5) 0.074(2) Uani 0.648(7) 1 d D U P C 1
H1DA H 0.211551 0.530977 0.507134 0.089 Uiso 0.648(7) 1 calc R U P C 1
H1DB H 0.252154 0.523610 0.411978 0.089 Uiso 0.648(7) 1 calc R U P C 1
C1E C 0.1798(5) 0.6577(5) 0.4340(5) 0.081(3) Uani 0.648(7) 1 d D U P C 1
H1EA H 0.177031 0.690736 0.473280 0.097 Uiso 0.648(7) 1 calc R U P C 1
H1EB H 0.209248 0.680935 0.379056 0.097 Uiso 0.648(7) 1 calc R U P C 1
C1F C 0.0823(6) 0.6821(5) 0.4349(4) 0.087(3) Uani 0.648(7) 1 d D U P C 1
H1FA H 0.050240 0.665595 0.491366 0.104 Uiso 0.648(7) 1 calc R U P C 1
H1FB H 0.084758 0.644080 0.400351 0.104 Uiso 0.648(7) 1 calc R U P C 1
C1G C 0.0239(7) 0.7825(6) 0.4053(5) 0.113(3) Uani 0.648(7) 1 d D U P C 1
H1GA H 0.049138 0.797356 0.346845 0.169 Uiso 0.648(7) 1 calc R U P C 1
H1GB H 0.025902 0.821409 0.435330 0.169 Uiso 0.648(7) 1 calc R U P C 1
H1GC H -0.041187 0.793756 0.414658 0.169 Uiso 0.648(7) 1 calc R U P C 1
C1H C 0.4051(12) 0.4357(13) 0.4627(15) 0.074(5) Uani 0.352(7) 1 d D U P C 2
H1HA H 0.450330 0.451627 0.416993 0.111 Uiso 0.352(7) 1 calc R U P C 2
H1HB H 0.389610 0.394989 0.447265 0.111 Uiso 0.352(7) 1 calc R U P C 2
H1HC H 0.432495 0.404096 0.510271 0.111 Uiso 0.352(7) 1 calc R U P C 2
C1I C 0.3173(9) 0.5222(10) 0.4835(8) 0.071(4) Uani 0.352(7) 1 d D U P C 2
H1IA H 0.283739 0.509727 0.540501 0.086 Uiso 0.352(7) 1 calc R U P C 2
H1IB H 0.335466 0.570430 0.480697 0.086 Uiso 0.352(7) 1 calc R U P C 2
C1J C 0.2513(8) 0.5591(12) 0.4295(8) 0.067(4) Uani 0.352(7) 1 d D U P C 2
H1JA H 0.234010 0.510686 0.431002 0.080 Uiso 0.352(7) 1 calc R U P C 2
H1JB H 0.283721 0.573916 0.372641 0.080 Uiso 0.352(7) 1 calc R U P C 2
C1K C 0.1619(6) 0.6454(9) 0.4546(8) 0.056(3) Uani 0.352(7) 1 d D U P C 2
H1KA H 0.137159 0.635553 0.514427 0.067 Uiso 0.352(7) 1 calc R U P C 2
H1KB H 0.176952 0.698247 0.440499 0.067 Uiso 0.352(7) 1 calc R U P C 2
C1L C 0.0884(8) 0.6675(8) 0.4128(10) 0.075(4) Uani 0.352(7) 1 d D U P C 2
H1LA H 0.079217 0.611809 0.421832 0.090 Uiso 0.352(7) 1 calc R U P C 2
H1LB H 0.111346 0.683279 0.353303 0.090 Uiso 0.352(7) 1 calc R U P C 2
C1M C -0.0059(7) 0.7467(7) 0.4416(7) 0.069(3) Uani 0.352(7) 1 d D U P C 2
H1MA H -0.054637 0.746986 0.422587 0.082 Uiso 0.352(7) 1 calc R U P C 2
H1MB H -0.023509 0.737597 0.502062 0.082 Uiso 0.352(7) 1 calc R U P C 2
C1N C -0.0020(6) 0.8351(7) 0.4105(8) 0.060(3) Uani 0.352(7) 1 d D U P C 2
H1NA H 0.014750 0.844447 0.350686 0.090 Uiso 0.352(7) 1 calc R U P C 2
H1NB H 0.045356 0.835303 0.430274 0.090 Uiso 0.352(7) 1 calc R U P C 2
H1NC H -0.063480 0.884893 0.429681 0.090 Uiso 0.352(7) 1 calc R U P C 2
F16A F -0.0072(10) 0.7803(7) 0.2511(8) 0.0394(17) Uani 0.102(3) 1 d D U P A 2
F18A F 0.0769(7) 0.7407(10) 0.1380(6) 0.0327(19) Uani 0.102(3) 1 d D U P A 2
F17A F -0.0486(13) 0.739(2) 0.1685(16) 0.0281(18) Uani 0.102(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.8752(14) . ?
Cu1 N6 1.8748(15) . ?
Cu2 N2 1.8601(15) . ?
Cu2 N3 1.8613(16) . ?
Cu3 N4 1.8663(15) . ?
Cu3 N5 1.8645(14) . ?
F1 C4 1.339(2) . ?
F2 C4 1.333(2) . ?
F3 C4 1.334(2) . ?
F4 C5 1.338(2) . ?
F5 C5 1.341(2) . ?
F6 C5 1.334(2) . ?
F7 C27 1.330(2) . ?
F8 C27 1.338(3) . ?
F9 C27 1.331(3) . ?
F10 C28 1.332(2) . ?
F11 C28 1.320(3) . ?
F12 C28 1.336(2) . ?
F13 C50 1.343(2) . ?
F14 C50 1.336(2) . ?
F15 C50 1.335(3) . ?
F16 C51 1.323(2) . ?
F17 C51 1.364(2) . ?
F18 C51 1.333(2) . ?
N1 N2 1.368(2) . ?
N1 C1 1.345(2) . ?
N2 C3 1.350(2) . ?
N3 N4 1.360(2) . ?
N3 C24 1.351(2) . ?
N4 C26 1.344(2) . ?
N5 N6 1.362(2) . ?
N5 C47 1.352(2) . ?
N6 C49 1.348(2) . ?
C1 C2 1.400(2) . ?
C1 C4 1.491(2) . ?
C2 C3 1.399(2) . ?
C2 B1 1.577(3) . ?
C3 C5 1.496(2) . ?
C6 C7 1.419(3) . ?
C6 C11 1.413(2) . ?
C6 B1 1.569(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.510(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 C10 1.389(3) . ?
C9 C13 1.512(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(3) . ?
C11 C14 1.516(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.420(2) . ?
C15 C20 1.414(2) . ?
C15 B1 1.567(2) . ?
C16 C17 1.392(2) . ?
C16 C21 1.508(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 C19 1.387(3) . ?
C18 C22 1.508(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(2) . ?
C20 C23 1.514(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.399(3) . ?
C24 C27 1.502(3) . ?
C25 C26 1.401(2) . ?
C25 B2 1.573(3) . ?
C26 C28 1.491(3) . ?
C29 C30 1.415(3) . ?
C29 C34 1.417(3) . ?
C29 B2 1.566(3) . ?
C30 C31 1.391(3) . ?
C30 C35 1.516(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 C33 1.389(3) . ?
C32 C36 1.512(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(3) . ?
C34 C37 1.510(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.420(2) . ?
C38 C43 1.411(3) . ?
C38 B2 1.564(3) . ?
C39 C40 1.391(2) . ?
C39 C44 1.514(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 C42 1.389(3) . ?
C41 C45 1.507(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(3) . ?
C43 C46 1.523(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.393(2) . ?
C47 C50 1.490(2) . ?
C48 C49 1.401(2) . ?
C48 B3 1.581(2) . ?
C49 C51 1.492(3) . ?
C51 F16A 1.308(6) . ?
C51 F18A 1.381(6) . ?
C51 F17A 1.343(6) . ?
C52 C53 1.422(2) . ?
C52 C57 1.408(3) . ?
C52 B3 1.571(3) . ?
C53 C54 1.393(3) . ?
C53 C58 1.509(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(3) . ?
C55 C56 1.391(3) . ?
C55 C59 1.515(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(3) . ?
C57 C60 1.516(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.418(3) . ?
C61 C66 1.425(2) . ?
C61 B3 1.560(3) . ?
C62 C63 1.394(3) . ?
C62 C67 1.516(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(3) . ?
C64 C65 1.386(3) . ?
C64 C68 1.508(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.393(3) . ?
C66 C69 1.515(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.481(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.460(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.453(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.465(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.453(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.441(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.473(10) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.508(9) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.500(8) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.512(8) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.482(8) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F C1G 1.513(8) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C1H C1I 1.504(11) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1I C1J 1.492(11) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1J C1K 1.530(10) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1K C1L 1.494(10) . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C1L C1M 1.522(10) . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?
C1M C1N 1.460(10) . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N H1NC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cu1 N1 174.18(7) . . ?
N2 Cu2 N3 178.99(7) . . ?
N5 Cu3 N4 176.97(8) . . ?
N2 N1 Cu1 118.52(11) . . ?
C1 N1 Cu1 132.19(12) . . ?
C1 N1 N2 107.23(13) . . ?
N1 N2 Cu2 120.44(11) . . ?
C3 N2 Cu2 132.16(12) . . ?
C3 N2 N1 107.04(14) . . ?
N4 N3 Cu2 118.85(12) . . ?
C24 N3 Cu2 134.05(13) . . ?
C24 N3 N4 106.83(15) . . ?
N3 N4 Cu3 119.33(12) . . ?
C26 N4 Cu3 133.09(12) . . ?
C26 N4 N3 107.52(14) . . ?
N6 N5 Cu3 120.78(11) . . ?
C47 N5 Cu3 131.46(12) . . ?
C47 N5 N6 107.42(13) . . ?
N5 N6 Cu1 119.15(11) . . ?
C49 N6 Cu1 133.52(13) . . ?
C49 N6 N5 107.10(14) . . ?
N1 C1 C2 112.35(15) . . ?
N1 C1 C4 120.27(14) . . ?
C2 C1 C4 127.34(15) . . ?
C1 C2 B1 128.72(15) . . ?
C3 C2 C1 101.13(14) . . ?
C3 C2 B1 130.13(15) . . ?
N2 C3 C2 112.23(15) . . ?
N2 C3 C5 119.44(16) . . ?
C2 C3 C5 128.28(16) . . ?
F1 C4 C1 111.51(14) . . ?
F2 C4 F1 106.86(14) . . ?
F2 C4 F3 106.96(15) . . ?
F2 C4 C1 112.75(15) . . ?
F3 C4 F1 106.56(15) . . ?
F3 C4 C1 111.82(15) . . ?
F4 C5 F5 106.89(17) . . ?
F4 C5 C3 111.12(15) . . ?
F5 C5 C3 111.71(15) . . ?
F6 C5 F4 107.41(15) . . ?
F6 C5 F5 106.57(15) . . ?
F6 C5 C3 112.80(17) . . ?
C7 C6 B1 120.33(16) . . ?
C11 C6 C7 117.92(16) . . ?
C11 C6 B1 121.65(16) . . ?
C6 C7 C12 122.35(17) . . ?
C8 C7 C6 120.07(18) . . ?
C8 C7 C12 117.56(17) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.73(19) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 118.30(18) . . ?
C8 C9 C13 120.3(2) . . ?
C10 C9 C13 121.4(2) . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.85(19) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C14 122.67(17) . . ?
C10 C11 C6 120.00(18) . . ?
C10 C11 C14 117.30(17) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 B1 120.30(15) . . ?
C20 C15 C16 117.93(15) . . ?
C20 C15 B1 121.65(15) . . ?
C15 C16 C21 121.98(15) . . ?
C17 C16 C15 120.06(16) . . ?
C17 C16 C21 117.95(16) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.91(16) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 118.15(16) . . ?
C17 C18 C22 120.49(17) . . ?
C19 C18 C22 121.36(18) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 121.92(17) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C23 122.93(16) . . ?
C19 C20 C15 119.90(16) . . ?
C19 C20 C23 117.14(16) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 112.50(16) . . ?
N3 C24 C27 119.99(16) . . ?
C25 C24 C27 127.51(16) . . ?
C24 C25 C26 100.75(15) . . ?
C24 C25 B2 129.56(15) . . ?
C26 C25 B2 129.64(16) . . ?
N4 C26 C25 112.36(16) . . ?
N4 C26 C28 119.66(15) . . ?
C25 C26 C28 127.96(16) . . ?
F7 C27 F8 107.37(19) . . ?
F7 C27 F9 107.0(2) . . ?
F7 C27 C24 112.11(16) . . ?
F8 C27 C24 111.07(18) . . ?
F9 C27 F8 106.66(16) . . ?
F9 C27 C24 112.35(19) . . ?
F10 C28 F12 106.30(17) . . ?
F10 C28 C26 111.50(16) . . ?
F11 C28 F10 106.98(18) . . ?
F11 C28 F12 106.94(18) . . ?
F11 C28 C26 112.63(18) . . ?
F12 C28 C26 112.10(17) . . ?
C30 C29 C34 117.77(17) . . ?
C30 C29 B2 121.56(17) . . ?
C34 C29 B2 120.29(16) . . ?
C29 C30 C35 122.24(18) . . ?
C31 C30 C29 120.16(19) . . ?
C31 C30 C35 117.52(19) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(2) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 117.9(2) . . ?
C31 C32 C36 120.7(2) . . ?
C33 C32 C36 121.4(2) . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.87(19) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C37 122.54(17) . . ?
C33 C34 C29 120.13(18) . . ?
C33 C34 C37 117.33(17) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 B2 120.19(16) . . ?
C43 C38 C39 118.03(16) . . ?
C43 C38 B2 121.70(16) . . ?
C38 C39 C44 122.91(16) . . ?
C40 C39 C38 119.62(17) . . ?
C40 C39 C44 117.45(15) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.32(16) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 117.82(17) . . ?
C40 C41 C45 121.00(17) . . ?
C42 C41 C45 121.17(18) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.87(18) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C46 122.47(17) . . ?
C42 C43 C38 120.29(17) . . ?
C42 C43 C46 117.16(18) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 C48 111.88(15) . . ?
N5 C47 C50 119.15(15) . . ?
C48 C47 C50 128.94(15) . . ?
C47 C48 C49 101.51(14) . . ?
C47 C48 B3 130.05(16) . . ?
C49 C48 B3 128.16(16) . . ?
N6 C49 C48 112.05(15) . . ?
N6 C49 C51 120.75(15) . . ?
C48 C49 C51 127.19(15) . . ?
F13 C50 C47 111.46(15) . . ?
F14 C50 F13 106.94(17) . . ?
F14 C50 C47 111.60(15) . . ?
F15 C50 F13 106.63(16) . . ?
F15 C50 F14 107.18(15) . . ?
F15 C50 C47 112.70(17) . . ?
F16 C51 F17 105.02(18) . . ?
F16 C51 F18 109.9(2) . . ?
F16 C51 C49 113.37(15) . . ?
F17 C51 C49 111.21(17) . . ?
F18 C51 F17 105.58(17) . . ?
F18 C51 C49 111.3(2) . . ?
F16A C51 C49 121.6(6) . . ?
F16A C51 F18A 101.8(9) . . ?
F16A C51 F17A 113.3(13) . . ?
F18A C51 C49 99.3(6) . . ?
F17A C51 C49 118.1(15) . . ?
F17A C51 F18A 95.3(13) . . ?
C53 C52 B3 120.21(17) . . ?
C57 C52 C53 118.06(17) . . ?
C57 C52 B3 121.72(16) . . ?
C52 C53 C58 122.30(17) . . ?
C54 C53 C52 119.58(18) . . ?
C54 C53 C58 118.12(16) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.16(18) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 118.08(18) . . ?
C54 C55 C59 121.1(2) . . ?
C56 C55 C59 120.8(2) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.7(2) . . ?
C57 C56 H56 119.2 . . ?
C52 C57 C60 122.66(17) . . ?
C56 C57 C52 120.36(17) . . ?
C56 C57 C60 116.95(18) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 117.51(17) . . ?
C62 C61 B3 122.09(15) . . ?
C66 C61 B3 120.35(16) . . ?
C61 C62 C67 123.07(17) . . ?
C63 C62 C61 120.35(17) . . ?
C63 C62 C67 116.53(18) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.82(19) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 C65 118.23(19) . . ?
C63 C64 C68 121.1(2) . . ?
C65 C64 C68 120.64(19) . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 122.04(18) . . ?
C66 C65 H65 119.0 . . ?
C61 C66 C69 122.01(17) . . ?
C65 C66 C61 119.96(18) . . ?
C65 C66 C69 118.03(17) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C6 B1 C2 117.30(15) . . ?
C15 B1 C2 117.06(15) . . ?
C15 B1 C6 125.64(15) . . ?
C29 B2 C25 120.02(16) . . ?
C38 B2 C25 119.62(16) . . ?
C38 B2 C29 120.34(15) . . ?
C52 B3 C48 118.13(16) . . ?
C61 B3 C48 116.66(15) . . ?
C61 B3 C52 125.21(15) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
C77 C78 H78A 107.4 . . ?
C77 C78 H78B 107.4 . . ?
H78A C78 H78B 107.0 . . ?
C79 C78 C77 119.5(9) . . ?
C79 C78 H78A 107.4 . . ?
C79 C78 H78B 107.4 . . ?
C78 C79 H79A 107.2 . . ?
C78 C79 H79B 107.2 . . ?
H79A C79 H79B 106.8 . . ?
C80 C79 C78 120.6(10) . . ?
C80 C79 H79A 107.2 . . ?
C80 C79 H79B 107.2 . . ?
C79 C80 H80A 106.6 . . ?
C79 C80 H80B 106.6 . . ?
C79 C80 C81 123.0(10) . . ?
H80A C80 H80B 106.5 . . ?
C81 C80 H80A 106.6 . . ?
C81 C80 H80B 106.6 . . ?
C80 C81 H81A 107.1 . . ?
C80 C81 H81B 107.1 . . ?
H81A C81 H81B 106.8 . . ?
C82 C81 C80 120.9(8) . . ?
C82 C81 H81A 107.1 . . ?
C82 C81 H81B 107.1 . . ?
C81 C82 H82A 106.2 . . ?
C81 C82 H82B 106.2 . . ?
H82A C82 H82B 106.4 . . ?
C83 C82 C81 124.4(11) . . ?
C83 C82 H82A 106.2 . . ?
C83 C82 H82B 106.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 109.2 . . ?
C1A C1B H1BB 109.2 . . ?
C1A C1B C1C 111.9(9) . . ?
H1BA C1B H1BB 107.9 . . ?
C1C C1B H1BA 109.2 . . ?
C1C C1B H1BB 109.2 . . ?
C1B C1C H1CA 108.5 . . ?
C1B C1C H1CB 108.5 . . ?
H1CA C1C H1CB 107.5 . . ?
C1D C1C C1B 115.1(7) . . ?
C1D C1C H1CA 108.5 . . ?
C1D C1C H1CB 108.5 . . ?
C1C C1D H1DA 108.9 . . ?
C1C C1D H1DB 108.9 . . ?
C1C C1D C1E 113.5(6) . . ?
H1DA C1D H1DB 107.7 . . ?
C1E C1D H1DA 108.9 . . ?
C1E C1D H1DB 108.9 . . ?
C1D C1E H1EA 108.2 . . ?
C1D C1E H1EB 108.2 . . ?
H1EA C1E H1EB 107.3 . . ?
C1F C1E C1D 116.5(6) . . ?
C1F C1E H1EA 108.2 . . ?
C1F C1E H1EB 108.2 . . ?
C1E C1F H1FA 108.5 . . ?
C1E C1F H1FB 108.5 . . ?
C1E C1F C1G 115.3(6) . . ?
H1FA C1F H1FB 107.5 . . ?
C1G C1F H1FA 108.5 . . ?
C1G C1F H1FB 108.5 . . ?
C1F C1G H1GA 109.5 . . ?
C1F C1G H1GB 109.5 . . ?
C1F C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1I C1H H1HA 109.5 . . ?
C1I C1H H1HB 109.5 . . ?
C1I C1H H1HC 109.5 . . ?
C1H C1I H1IA 108.6 . . ?
C1H C1I H1IB 108.6 . . ?
H1IA C1I H1IB 107.5 . . ?
C1J C1I C1H 114.8(11) . . ?
C1J C1I H1IA 108.6 . . ?
C1J C1I H1IB 108.6 . . ?
C1I C1J H1JA 109.0 . . ?
C1I C1J H1JB 109.0 . . ?
C1I C1J C1K 112.9(10) . . ?
H1JA C1J H1JB 107.8 . . ?
C1K C1J H1JA 109.0 . . ?
C1K C1J H1JB 109.0 . . ?
C1J C1K H1KA 109.3 . . ?
C1J C1K H1KB 109.3 . . ?
H1KA C1K H1KB 108.0 . . ?
C1L C1K C1J 111.4(9) . . ?
C1L C1K H1KA 109.3 . . ?
C1L C1K H1KB 109.3 . . ?
C1K C1L H1LA 108.7 . . ?
C1K C1L H1LB 108.7 . . ?
C1K C1L C1M 114.1(9) . . ?
H1LA C1L H1LB 107.6 . . ?
C1M C1L H1LA 108.7 . . ?
C1M C1L H1LB 108.7 . . ?
C1L C1M H1MA 109.4 . . ?
C1L C1M H1MB 109.4 . . ?
H1MA C1M H1MB 108.0 . . ?
C1N C1M C1L 111.0(9) . . ?
C1N C1M H1MA 109.4 . . ?
C1N C1M H1MB 109.4 . . ?
C1M C1N H1NA 109.5 . . ?
C1M C1N H1NB 109.5 . . ?
C1M C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 N2 Cu2 19.44(19) . . . . ?
Cu1 N1 N2 C3 -166.68(12) . . . . ?
Cu1 N1 C1 C2 163.78(14) . . . . ?
Cu1 N1 C1 C4 -18.2(3) . . . . ?
Cu1 N6 C49 C48 -176.37(14) . . . . ?
Cu1 N6 C49 C51 4.9(3) . . . . ?
Cu2 N2 C3 C2 173.74(14) . . . . ?
Cu2 N2 C3 C5 -8.6(3) . . . . ?
Cu2 N3 N4 Cu3 9.5(2) . . . . ?
Cu2 N3 N4 C26 -172.94(14) . . . . ?
Cu2 N3 C24 C25 171.80(16) . . . . ?
Cu2 N3 C24 C27 -7.9(3) . . . . ?
Cu3 N4 C26 C25 175.75(15) . . . . ?
Cu3 N4 C26 C28 -2.6(3) . . . . ?
Cu3 N5 N6 Cu1 -8.8(2) . . . . ?
Cu3 N5 N6 C49 175.98(13) . . . . ?
Cu3 N5 C47 C48 -174.22(14) . . . . ?
Cu3 N5 C47 C50 7.7(3) . . . . ?
N1 N2 C3 C2 0.9(2) . . . . ?
N1 N2 C3 C5 178.50(16) . . . . ?
N1 C1 C2 C3 -0.3(2) . . . . ?
N1 C1 C2 B1 178.12(17) . . . . ?
N1 C1 C4 F1 -141.96(17) . . . . ?
N1 C1 C4 F2 97.8(2) . . . . ?
N1 C1 C4 F3 -22.8(2) . . . . ?
N2 N1 C1 C2 0.9(2) . . . . ?
N2 N1 C1 C4 178.86(16) . . . . ?
N2 C3 C5 F4 -146.86(17) . . . . ?
N2 C3 C5 F5 -27.6(3) . . . . ?
N2 C3 C5 F6 92.4(2) . . . . ?
N3 N4 C26 C25 -1.3(2) . . . . ?
N3 N4 C26 C28 -179.60(18) . . . . ?
N3 C24 C25 C26 1.1(2) . . . . ?
N3 C24 C25 B2 -176.4(2) . . . . ?
N3 C24 C27 F7 15.8(3) . . . . ?
N3 C24 C27 F8 136.0(2) . . . . ?
N3 C24 C27 F9 -104.7(2) . . . . ?
N4 N3 C24 C25 -1.9(3) . . . . ?
N4 N3 C24 C27 178.4(2) . . . . ?
N4 C26 C28 F10 149.36(19) . . . . ?
N4 C26 C28 F11 -90.4(2) . . . . ?
N4 C26 C28 F12 30.3(3) . . . . ?
N5 N6 C49 C48 -2.2(2) . . . . ?
N5 N6 C49 C51 179.14(17) . . . . ?
N5 C47 C48 C49 -0.3(2) . . . . ?
N5 C47 C48 B3 173.89(18) . . . . ?
N5 C47 C50 F13 35.7(3) . . . . ?
N5 C47 C50 F14 155.21(18) . . . . ?
N5 C47 C50 F15 -84.1(2) . . . . ?
N6 N5 C47 C48 -1.0(2) . . . . ?
N6 N5 C47 C50 -179.10(17) . . . . ?
N6 C49 C51 F16 11.2(3) . . . . ?
N6 C49 C51 F17 -106.8(2) . . . . ?
N6 C49 C51 F18 135.7(2) . . . . ?
N6 C49 C51 F16A -64.0(9) . . . . ?
N6 C49 C51 F18A 46.1(7) . . . . ?
N6 C49 C51 F17A 147.2(14) . . . . ?
C1 N1 N2 Cu2 -174.91(12) . . . . ?
C1 N1 N2 C3 -1.0(2) . . . . ?
C1 C2 C3 N2 -0.3(2) . . . . ?
C1 C2 C3 C5 -177.71(19) . . . . ?
C1 C2 B1 C6 48.8(3) . . . . ?
C1 C2 B1 C15 -130.66(19) . . . . ?
C2 C1 C4 F1 35.7(3) . . . . ?
C2 C1 C4 F2 -84.5(2) . . . . ?
C2 C1 C4 F3 154.90(18) . . . . ?
C2 C3 C5 F4 30.4(3) . . . . ?
C2 C3 C5 F5 149.64(19) . . . . ?
C2 C3 C5 F6 -90.3(2) . . . . ?
C3 C2 B1 C6 -133.1(2) . . . . ?
C3 C2 B1 C15 47.4(3) . . . . ?
C4 C1 C2 C3 -178.16(18) . . . . ?
C4 C1 C2 B1 0.3(3) . . . . ?
C6 C7 C8 C9 2.3(3) . . . . ?
C7 C6 C11 C10 1.7(3) . . . . ?
C7 C6 C11 C14 -176.75(17) . . . . ?
C7 C6 B1 C2 -131.55(17) . . . . ?
C7 C6 B1 C15 47.9(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C9 C13 -178.7(2) . . . . ?
C8 C9 C10 C11 -2.9(3) . . . . ?
C9 C10 C11 C6 1.6(3) . . . . ?
C9 C10 C11 C14 -179.92(19) . . . . ?
C11 C6 C7 C8 -3.6(3) . . . . ?
C11 C6 C7 C12 178.18(17) . . . . ?
C11 C6 B1 C2 44.8(2) . . . . ?
C11 C6 B1 C15 -135.78(19) . . . . ?
C12 C7 C8 C9 -179.35(19) . . . . ?
C13 C9 C10 C11 176.7(2) . . . . ?
C15 C16 C17 C18 1.7(3) . . . . ?
C16 C15 C20 C19 2.7(3) . . . . ?
C16 C15 C20 C23 -175.12(17) . . . . ?
C16 C15 B1 C2 -132.75(17) . . . . ?
C16 C15 B1 C6 47.8(3) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C16 C17 C18 C22 -179.21(18) . . . . ?
C17 C18 C19 C20 -2.5(3) . . . . ?
C18 C19 C20 C15 0.4(3) . . . . ?
C18 C19 C20 C23 178.37(18) . . . . ?
C20 C15 C16 C17 -3.7(3) . . . . ?
C20 C15 C16 C21 177.68(17) . . . . ?
C20 C15 B1 C2 43.2(2) . . . . ?
C20 C15 B1 C6 -136.22(19) . . . . ?
C21 C16 C17 C18 -179.62(18) . . . . ?
C22 C18 C19 C20 178.11(18) . . . . ?
C24 N3 N4 Cu3 -175.63(14) . . . . ?
C24 N3 N4 C26 1.9(2) . . . . ?
C24 C25 C26 N4 0.2(2) . . . . ?
C24 C25 C26 C28 178.3(2) . . . . ?
C24 C25 B2 C29 128.3(2) . . . . ?
C24 C25 B2 C38 -50.0(3) . . . . ?
C25 C24 C27 F7 -163.8(2) . . . . ?
C25 C24 C27 F8 -43.7(3) . . . . ?
C25 C24 C27 F9 75.7(3) . . . . ?
C25 C26 C28 F10 -28.6(3) . . . . ?
C25 C26 C28 F11 91.6(3) . . . . ?
C25 C26 C28 F12 -147.7(2) . . . . ?
C26 C25 B2 C29 -48.5(3) . . . . ?
C26 C25 B2 C38 133.2(2) . . . . ?
C27 C24 C25 C26 -179.2(2) . . . . ?
C27 C24 C25 B2 3.3(4) . . . . ?
C29 C30 C31 C32 -2.8(3) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
C30 C29 C34 C37 178.96(17) . . . . ?
C30 C29 B2 C25 -51.5(2) . . . . ?
C30 C29 B2 C38 126.85(19) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C30 C31 C32 C36 179.4(2) . . . . ?
C31 C32 C33 C34 3.2(3) . . . . ?
C32 C33 C34 C29 -2.2(3) . . . . ?
C32 C33 C34 C37 177.60(19) . . . . ?
C34 C29 C30 C31 3.6(3) . . . . ?
C34 C29 C30 C35 -179.66(18) . . . . ?
C34 C29 B2 C25 135.80(18) . . . . ?
C34 C29 B2 C38 -45.9(2) . . . . ?
C35 C30 C31 C32 -179.6(2) . . . . ?
C36 C32 C33 C34 -176.9(2) . . . . ?
C38 C39 C40 C41 -0.9(3) . . . . ?
C39 C38 C43 C42 1.9(3) . . . . ?
C39 C38 C43 C46 178.54(19) . . . . ?
C39 C38 B2 C25 133.38(18) . . . . ?
C39 C38 B2 C29 -45.0(2) . . . . ?
C39 C40 C41 C42 1.6(3) . . . . ?
C39 C40 C41 C45 -179.02(17) . . . . ?
C40 C41 C42 C43 -0.6(3) . . . . ?
C41 C42 C43 C38 -1.2(3) . . . . ?
C41 C42 C43 C46 -178.0(2) . . . . ?
C43 C38 C39 C40 -0.9(3) . . . . ?
C43 C38 C39 C44 178.02(17) . . . . ?
C43 C38 B2 C25 -49.9(2) . . . . ?
C43 C38 B2 C29 131.81(19) . . . . ?
C44 C39 C40 C41 -179.85(17) . . . . ?
C45 C41 C42 C43 -179.96(19) . . . . ?
C47 N5 N6 Cu1 177.08(13) . . . . ?
C47 N5 N6 C49 1.9(2) . . . . ?
C47 C48 C49 N6 1.5(2) . . . . ?
C47 C48 C49 C51 -179.91(19) . . . . ?
C47 C48 B3 C52 132.4(2) . . . . ?
C47 C48 B3 C61 -48.4(3) . . . . ?
C48 C47 C50 F13 -142.0(2) . . . . ?
C48 C47 C50 F14 -22.5(3) . . . . ?
C48 C47 C50 F15 98.1(2) . . . . ?
C48 C49 C51 F16 -167.3(2) . . . . ?
C48 C49 C51 F17 74.7(2) . . . . ?
C48 C49 C51 F18 -42.7(3) . . . . ?
C48 C49 C51 F16A 117.6(9) . . . . ?
C48 C49 C51 F18A -132.4(7) . . . . ?
C48 C49 C51 F17A -31.2(14) . . . . ?
C49 C48 B3 C52 -54.9(3) . . . . ?
C49 C48 B3 C61 124.3(2) . . . . ?
C50 C47 C48 C49 177.6(2) . . . . ?
C50 C47 C48 B3 -8.3(3) . . . . ?
C52 C53 C54 C55 -2.9(3) . . . . ?
C53 C52 C57 C56 -0.2(3) . . . . ?
C53 C52 C57 C60 177.75(17) . . . . ?
C53 C52 B3 C48 130.69(18) . . . . ?
C53 C52 B3 C61 -48.5(3) . . . . ?
C53 C54 C55 C56 0.9(3) . . . . ?
C53 C54 C55 C59 -179.4(2) . . . . ?
C54 C55 C56 C57 1.5(3) . . . . ?
C55 C56 C57 C52 -1.9(3) . . . . ?
C55 C56 C57 C60 -179.92(19) . . . . ?
C57 C52 C53 C54 2.5(3) . . . . ?
C57 C52 C53 C58 -178.09(17) . . . . ?
C57 C52 B3 C48 -49.7(2) . . . . ?
C57 C52 B3 C61 131.15(19) . . . . ?
C58 C53 C54 C55 177.63(19) . . . . ?
C59 C55 C56 C57 -178.2(2) . . . . ?
C61 C62 C63 C64 -1.2(3) . . . . ?
C62 C61 C66 C65 3.1(3) . . . . ?
C62 C61 C66 C69 -177.90(18) . . . . ?
C62 C61 B3 C48 -41.7(2) . . . . ?
C62 C61 B3 C52 137.48(19) . . . . ?
C62 C63 C64 C65 2.7(3) . . . . ?
C62 C63 C64 C68 -176.9(2) . . . . ?
C63 C64 C65 C66 -1.4(3) . . . . ?
C64 C65 C66 C61 -1.6(3) . . . . ?
C64 C65 C66 C69 179.36(19) . . . . ?
C66 C61 C62 C63 -1.7(3) . . . . ?
C66 C61 C62 C67 175.34(18) . . . . ?
C66 C61 B3 C48 135.55(17) . . . . ?
C66 C61 B3 C52 -45.3(3) . . . . ?
C67 C62 C63 C64 -178.43(19) . . . . ?
C68 C64 C65 C66 178.3(2) . . . . ?
B1 C2 C3 N2 -178.76(17) . . . . ?
B1 C2 C3 C5 3.9(3) . . . . ?
B1 C6 C7 C8 172.88(17) . . . . ?
B1 C6 C7 C12 -5.4(3) . . . . ?
B1 C6 C11 C10 -174.72(17) . . . . ?
B1 C6 C11 C14 6.9(3) . . . . ?
B1 C15 C16 C17 172.38(16) . . . . ?
B1 C15 C16 C21 -6.2(3) . . . . ?
B1 C15 C20 C19 -173.39(17) . . . . ?
B1 C15 C20 C23 8.8(3) . . . . ?
B2 C25 C26 N4 177.64(19) . . . . ?
B2 C25 C26 C28 -4.2(4) . . . . ?
B2 C29 C30 C31 -169.26(18) . . . . ?
B2 C29 C30 C35 7.4(3) . . . . ?
B2 C29 C34 C33 171.80(17) . . . . ?
B2 C29 C34 C37 -8.0(3) . . . . ?
B2 C38 C39 C40 175.96(16) . . . . ?
B2 C38 C39 C44 -5.1(3) . . . . ?
B2 C38 C43 C42 -174.93(18) . . . . ?
B2 C38 C43 C46 1.7(3) . . . . ?
B3 C48 C49 N6 -172.81(18) . . . . ?
B3 C48 C49 C51 5.8(3) . . . . ?
B3 C52 C53 C54 -177.84(16) . . . . ?
B3 C52 C53 C58 1.6(3) . . . . ?
B3 C52 C57 C56 -179.83(17) . . . . ?
B3 C52 C57 C60 -1.9(3) . . . . ?
B3 C61 C62 C63 175.59(18) . . . . ?
B3 C61 C62 C67 -7.3(3) . . . . ?
B3 C61 C66 C65 -174.33(17) . . . . ?
B3 C61 C66 C69 4.7(3) . . . . ?
C77 C78 C79 C80 179.2(16) . . . . ?
C78 C79 C80 C81 -180.0(14) . . . . ?
C79 C80 C81 C82 -177(3) . . . . ?
C80 C81 C82 C83 177.2(17) . . . . ?
C1A C1B C1C C1D -179.3(9) . . . . ?
C1B C1C C1D C1E 179.6(9) . . . . ?
C1C C1D C1E C1F -174.2(6) . . . . ?
C1D C1E C1F C1G -173.7(7) . . . . ?
C1H C1I C1J C1K 178.3(16) . . . . ?
C1I C1J C1K C1L -166.6(14) . . . . ?
C1J C1K C1L C1M 173.9(13) . . . . ?
C1K C1L C1M C1N 73.6(16) . . . . ?

_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_hrd84_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287582'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H84 B3 Cu3 N6, C7 H15'
_chemical_formula_sum            'C76 H99 B3 Cu3 N6'
_chemical_formula_weight         1319.66
_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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_vrf_PLAT910_hrd84_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These reflections have been obstructed by hardware
;
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9999(5)
_cell_length_b                   16.1430(5)
_cell_length_c                   17.2755(6)
_cell_angle_alpha                109.624(2)
_cell_angle_beta                 93.285(2)
_cell_angle_gamma                105.508(2)
_cell_volume                     3496.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0479 before and 0.0399 after correction.
The Ratio of minimum to maximum transmission is 0.8795.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         2.410
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_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                16790
_reflns_number_total             21160
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         21160
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+2.7433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C70-C71 = C72I-C71 = C72-C71 = C72I-C73I = C73-C72 = C73I-C74I = C73-C74 =
 C75I-C74I = C74-C75 = C75I-C76I = C76-C75
 1.53 with sigma of 0.01
 C70-C71 \\sim C72I-C71 \\sim C72-C71 \\sim C72I-C73I \\sim C73-C72 \\sim
C73I-C74I \\sim C73-C74 ~
 C75I-C74I \\sim C74-C75 \\sim C76-C75 \\sim C75I-C76I
 with sigma of 0.008
3. Others
 Fixed Sof: H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5) H72B(0.5) C73(0.5)
 H73A(0.5) H73B(0.5) C74(0.5) H74A(0.5) H74B(0.5) C75(0.5) H75A(0.5) H75B(0.5)
 C76(0.5) H76A(0.5) H76B(0.5) H76C(0.5) C72I(0.5) H72C(0.5) H72D(0.5) C73I(0.5)
 H73C(0.5) H73D(0.5) C74I(0.5) H74C(0.5) H74D(0.5) C75I(0.5) H75C(0.5)
 H75D(0.5) C76I(0.5) H76D(0.5) H76E(0.5) H76F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C72I(H72C,H72D), C73I(H73C,H73D), C74I(H74C,H74D), C75I(H75C,H75D)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C17(H17), C19(H19), C31(H31), C33(H33), C40(H40), C42(H42),
 C54(H54), C56(H56), C63(H63), C65(H65)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C76(H76A,H76B,H76C),
 C76I(H76D,H76E,H76F)
;
_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 0.68522(2) 0.52838(2) 0.46760(2) 0.01824(5) Uani 1 1 d . . . . .
Cu2 Cu 0.46590(2) 0.37868(2) 0.45971(2) 0.01977(6) Uani 1 1 d . . . . .
Cu3 Cu 0.62206(2) 0.48130(2) 0.62272(2) 0.02086(6) Uani 1 1 d . . . . .
N1 N 0.60500(12) 0.44919(10) 0.36583(10) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.51148(12) 0.39024(11) 0.36348(10) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.43672(12) 0.34419(11) 0.55064(10) 0.0197(3) Uani 1 1 d . . . . .
N4 N 0.51741(12) 0.37883(11) 0.61474(10) 0.0205(3) Uani 1 1 d . . . . .
N5 N 0.73910(12) 0.57599(11) 0.63641(10) 0.0196(3) Uani 1 1 d . . . . .
N6 N 0.77233(12) 0.59525(11) 0.56838(10) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.62402(14) 0.43096(12) 0.28813(12) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.54342(14) 0.35761(12) 0.23093(12) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.47558(14) 0.33441(12) 0.28364(12) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.72229(15) 0.48207(14) 0.27241(13) 0.0259(4) Uani 1 1 d . . . . .
H4A H 0.760962 0.439234 0.250847 0.039 Uiso 1 1 calc R U . . .
H4B H 0.760143 0.531024 0.324573 0.039 Uiso 1 1 calc R U . . .
H4C H 0.710210 0.509483 0.231489 0.039 Uiso 1 1 calc R U . . .
C5 C 0.37647(15) 0.26078(14) 0.26360(13) 0.0242(4) Uani 1 1 d . . . . .
H5A H 0.337482 0.258013 0.213340 0.036 Uiso 1 1 calc R U . . .
H5B H 0.339365 0.275162 0.310271 0.036 Uiso 1 1 calc R U . . .
H5C H 0.387717 0.201018 0.254090 0.036 Uiso 1 1 calc R U . . .
C6 C 0.59064(14) 0.36729(12) 0.08267(12) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.58665(14) 0.45627(13) 0.09023(12) 0.0198(3) Uani 1 1 d . . . . .
C8 C 0.63838(16) 0.50172(14) 0.04209(13) 0.0246(4) Uani 1 1 d . . . . .
H8 H 0.634303 0.561249 0.047823 0.030 Uiso 1 1 calc R U . . .
C9 C 0.69558(17) 0.46249(16) -0.01390(15) 0.0288(4) Uani 1 1 d . . . . .
C10 C 0.69869(16) 0.37481(15) -0.02198(14) 0.0266(4) Uani 1 1 d . . . . .
H10 H 0.737230 0.346694 -0.060141 0.032 Uiso 1 1 calc R U . . .
C11 C 0.64708(15) 0.32678(13) 0.02411(12) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.52557(16) 0.50579(13) 0.14756(13) 0.0233(4) Uani 1 1 d . . . . .
H12A H 0.568990 0.548324 0.200127 0.035 Uiso 1 1 calc R U . . .
H12B H 0.471340 0.460520 0.158598 0.035 Uiso 1 1 calc R U . . .
H12C H 0.496765 0.540649 0.121140 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7521(2) 0.51327(19) -0.06436(19) 0.0432(6) Uani 1 1 d . . . . .
H13A H 0.705277 0.530549 -0.095806 0.065 Uiso 1 1 calc R U . . .
H13B H 0.783781 0.473233 -0.103129 0.065 Uiso 1 1 calc R U . . .
H13C H 0.803842 0.569065 -0.026979 0.065 Uiso 1 1 calc R U . . .
C14 C 0.65615(17) 0.23167(14) 0.01050(14) 0.0276(4) Uani 1 1 d . . . . .
H14A H 0.685580 0.230845 0.062992 0.041 Uiso 1 1 calc R U . . .
H14B H 0.699367 0.216732 -0.031451 0.041 Uiso 1 1 calc R U . . .
H14C H 0.589382 0.185903 -0.008833 0.041 Uiso 1 1 calc R U . . .
C15 C 0.45348(14) 0.21374(12) 0.08936(11) 0.0169(3) Uani 1 1 d . . . . .
C16 C 0.46776(14) 0.13519(12) 0.10082(11) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.39707(15) 0.04852(12) 0.05997(12) 0.0194(3) Uani 1 1 d . . . . .
H17 H 0.409170 -0.003970 0.066818 0.023 Uiso 1 1 calc R U . . .
C18 C 0.30992(14) 0.03661(12) 0.00982(12) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.29614(14) 0.11432(13) -0.00145(11) 0.0174(3) Uani 1 1 d . . . . .
H19 H 0.237151 0.107703 -0.035960 0.021 Uiso 1 1 calc R U . . .
C20 C 0.36595(14) 0.20113(12) 0.03620(11) 0.0168(3) Uani 1 1 d . . . . .
C21 C 0.55866(16) 0.13971(14) 0.15586(13) 0.0254(4) Uani 1 1 d . . . . .
H21A H 0.536618 0.116172 0.199372 0.038 Uiso 1 1 calc R U . . .
H21B H 0.601670 0.203902 0.181694 0.038 Uiso 1 1 calc R U . . .
H21C H 0.596492 0.101993 0.122134 0.038 Uiso 1 1 calc R U . . .
C22 C 0.23237(16) -0.05682(14) -0.03038(14) 0.0273(4) Uani 1 1 d . . . . .
H22A H 0.165178 -0.049400 -0.032995 0.041 Uiso 1 1 calc R U . . .
H22B H 0.237100 -0.094956 0.002582 0.041 Uiso 1 1 calc R U . . .
H22C H 0.244402 -0.086880 -0.086857 0.041 Uiso 1 1 calc R U . . .
C23 C 0.34386(15) 0.28201(13) 0.02225(12) 0.0220(4) Uani 1 1 d . . . . .
H23A H 0.281173 0.260003 -0.017053 0.033 Uiso 1 1 calc R U . . .
H23B H 0.399036 0.312764 -0.000605 0.033 Uiso 1 1 calc R U . . .
H23C H 0.337045 0.325790 0.075331 0.033 Uiso 1 1 calc R U . . .
C24 C 0.37242(14) 0.27087(13) 0.55940(13) 0.0205(4) Uani 1 1 d . . . . .
C25 C 0.41071(14) 0.25356(13) 0.62764(12) 0.0199(4) Uani 1 1 d . . . . .
C26 C 0.50404(14) 0.32392(13) 0.65908(12) 0.0196(4) Uani 1 1 d . . . . .
C27 C 0.27948(15) 0.21513(15) 0.49615(15) 0.0288(4) Uani 1 1 d . . . . .
H27A H 0.270186 0.247916 0.459141 0.043 Uiso 1 1 calc R U . . .
H27B H 0.221165 0.206089 0.524628 0.043 Uiso 1 1 calc R U . . .
H27C H 0.286334 0.154956 0.463344 0.043 Uiso 1 1 calc R U . . .
C28 C 0.58265(15) 0.34178(14) 0.72993(12) 0.0241(4) Uani 1 1 d . . . . .
H28A H 0.626484 0.303376 0.710584 0.036 Uiso 1 1 calc R U . . .
H28B H 0.550370 0.326622 0.774365 0.036 Uiso 1 1 calc R U . . .
H28C H 0.622687 0.407078 0.751309 0.036 Uiso 1 1 calc R U . . .
C29 C 0.45193(14) 0.12945(13) 0.68266(12) 0.0199(4) Uani 1 1 d . . . . .
C30 C 0.45787(15) 0.11697(14) 0.75964(12) 0.0244(4) Uani 1 1 d . . . . .
C31 C 0.53243(17) 0.08419(16) 0.78394(13) 0.0290(4) Uani 1 1 d . . . . .
H31 H 0.535013 0.076875 0.836258 0.035 Uiso 1 1 calc R U . . .
C32 C 0.60267(17) 0.06200(16) 0.73450(14) 0.0297(4) Uani 1 1 d . . . . .
C33 C 0.59658(16) 0.07397(15) 0.65813(13) 0.0252(4) Uani 1 1 d . . . . .
H33 H 0.643625 0.058372 0.622734 0.030 Uiso 1 1 calc R U . . .
C34 C 0.52467(15) 0.10768(13) 0.63196(12) 0.0207(4) Uani 1 1 d . . . . .
C35 C 0.38868(19) 0.14422(19) 0.82055(14) 0.0369(5) Uani 1 1 d . . . . .
H35A H 0.413814 0.210865 0.852156 0.055 Uiso 1 1 calc R U . . .
H35B H 0.386127 0.111001 0.858951 0.055 Uiso 1 1 calc R U . . .
H35C H 0.321116 0.128508 0.790127 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6836(2) 0.0266(2) 0.76083(19) 0.0475(7) Uani 1 1 d . . . . .
H36A H 0.696176 -0.019408 0.711976 0.071 Uiso 1 1 calc R U . . .
H36B H 0.661756 -0.001853 0.801355 0.071 Uiso 1 1 calc R U . . .
H36C H 0.745514 0.078093 0.786237 0.071 Uiso 1 1 calc R U . . .
C37 C 0.52767(16) 0.11988(15) 0.54873(12) 0.0254(4) Uani 1 1 d . . . . .
H37A H 0.459052 0.099643 0.518652 0.038 Uiso 1 1 calc R U . . .
H37B H 0.566566 0.082765 0.515792 0.038 Uiso 1 1 calc R U . . .
H37C H 0.559311 0.185122 0.557971 0.038 Uiso 1 1 calc R U . . .
C38 C 0.25411(14) 0.12431(13) 0.64595(12) 0.0203(4) Uani 1 1 d . . . . .
C39 C 0.19630(16) 0.17632(14) 0.69212(15) 0.0285(4) Uani 1 1 d . . . . .
C40 C 0.09338(16) 0.13623(15) 0.68570(15) 0.0280(4) Uani 1 1 d . . . . .
H40 H 0.055743 0.172010 0.717993 0.034 Uiso 1 1 calc R U . . .
C41 C 0.04410(15) 0.04578(15) 0.63369(13) 0.0240(4) Uani 1 1 d . . . . .
C42 C 0.10068(15) -0.00513(14) 0.58766(12) 0.0224(4) Uani 1 1 d . . . . .
H42 H 0.068218 -0.067042 0.551333 0.027 Uiso 1 1 calc R U . . .
C43 C 0.20423(14) 0.03209(12) 0.59319(11) 0.0182(3) Uani 1 1 d . . . . .
C44 C 0.2437(2) 0.27528(16) 0.7521(2) 0.0498(8) Uani 1 1 d . . . . .
H44A H 0.257229 0.316535 0.720751 0.075 Uiso 1 1 calc R U . . .
H44B H 0.306900 0.280368 0.783633 0.075 Uiso 1 1 calc R U . . .
H44C H 0.197702 0.292769 0.790769 0.075 Uiso 1 1 calc R U . . .
C45 C -0.06693(16) 0.00342(18) 0.62919(16) 0.0346(5) Uani 1 1 d . . . . .
H45A H -0.097359 -0.035215 0.571314 0.052 Uiso 1 1 calc R U . . .
H45B H -0.098231 0.052518 0.649648 0.052 Uiso 1 1 calc R U . . .
H45C H -0.077398 -0.034581 0.663685 0.052 Uiso 1 1 calc R U . . .
C46 C 0.26014(16) -0.02691(14) 0.53997(13) 0.0246(4) Uani 1 1 d . . . . .
H46A H 0.276702 -0.006675 0.493550 0.037 Uiso 1 1 calc R U . . .
H46B H 0.218008 -0.091570 0.518089 0.037 Uiso 1 1 calc R U . . .
H46C H 0.322166 -0.020976 0.573561 0.037 Uiso 1 1 calc R U . . .
C47 C 0.81109(14) 0.62401(13) 0.70253(12) 0.0199(4) Uani 1 1 d . . . . .
C48 C 0.89587(14) 0.67508(12) 0.67954(11) 0.0179(3) Uani 1 1 d . . . . .
C49 C 0.86577(13) 0.65324(12) 0.59349(11) 0.0177(3) Uani 1 1 d . . . . .
C50 C 0.79426(17) 0.61290(16) 0.78369(13) 0.0304(5) Uani 1 1 d . . . . .
H50A H 0.725994 0.572452 0.777766 0.046 Uiso 1 1 calc R U . . .
H50B H 0.802801 0.673450 0.826625 0.046 Uiso 1 1 calc R U . . .
H50C H 0.842958 0.585506 0.799834 0.046 Uiso 1 1 calc R U . . .
C51 C 0.92190(15) 0.68675(15) 0.53323(13) 0.0254(4) Uani 1 1 d . . . . .
H51A H 0.942279 0.754374 0.553954 0.038 Uiso 1 1 calc R U . . .
H51B H 0.878495 0.661844 0.478970 0.038 Uiso 1 1 calc R U . . .
H51C H 0.981695 0.665991 0.527283 0.038 Uiso 1 1 calc R U . . .
C52 C 1.09877(13) 0.75245(13) 0.69846(11) 0.0177(3) Uani 1 1 d . . . . .
C53 C 1.13213(15) 0.67925(14) 0.64992(12) 0.0223(4) Uani 1 1 d . . . . .
C54 C 1.22673(16) 0.69750(16) 0.62573(13) 0.0269(4) Uani 1 1 d . . . . .
H54 H 1.249134 0.647263 0.595136 0.032 Uiso 1 1 calc R U . . .
C55 C 1.28895(15) 0.78722(17) 0.64523(13) 0.0268(4) Uani 1 1 d . . . . .
C56 C 1.25469(15) 0.85949(15) 0.68995(13) 0.0246(4) Uani 1 1 d . . . . .
H56 H 1.295445 0.921241 0.702557 0.030 Uiso 1 1 calc R U . . .
C57 C 1.16172(14) 0.84351(14) 0.71685(12) 0.0207(4) Uani 1 1 d . . . . .
C58 C 1.07011(17) 0.57822(14) 0.62215(14) 0.0286(4) Uani 1 1 d . . . . .
H58A H 1.008016 0.567270 0.585890 0.043 Uiso 1 1 calc R U . . .
H58B H 1.053535 0.563029 0.671097 0.043 Uiso 1 1 calc R U . . .
H58C H 1.108825 0.539257 0.591558 0.043 Uiso 1 1 calc R U . . .
C59 C 1.39070(18) 0.8045(2) 0.61797(16) 0.0387(6) Uani 1 1 d . . . . .
H59A H 1.433671 0.780669 0.646030 0.058 Uiso 1 1 calc R U . . .
H59B H 1.421672 0.871000 0.632646 0.058 Uiso 1 1 calc R U . . .
H59C H 1.382789 0.773037 0.557545 0.058 Uiso 1 1 calc R U . . .
C60 C 1.12870(17) 0.92630(14) 0.76278(14) 0.0270(4) Uani 1 1 d . . . . .
H60A H 1.183054 0.983087 0.771903 0.040 Uiso 1 1 calc R U . . .
H60B H 1.112562 0.923914 0.816593 0.040 Uiso 1 1 calc R U . . .
H60C H 1.069082 0.925530 0.729575 0.040 Uiso 1 1 calc R U . . .
C61 C 0.99955(14) 0.76911(13) 0.83363(12) 0.0206(4) Uani 1 1 d . . . . .
C62 C 1.04573(16) 0.73143(14) 0.88257(12) 0.0253(4) Uani 1 1 d . . . . .
C63 C 1.03872(18) 0.75508(17) 0.96721(14) 0.0341(5) Uani 1 1 d . . . . .
H63 H 1.067536 0.726726 0.998419 0.041 Uiso 1 1 calc R U . . .
C64 C 0.99115(19) 0.81842(18) 1.00663(14) 0.0391(6) Uani 1 1 d . . . . .
C65 C 0.94896(17) 0.85785(17) 0.95981(15) 0.0354(5) Uani 1 1 d . . . . .
H65 H 0.918309 0.903441 0.986548 0.042 Uiso 1 1 calc R U . . .
C66 C 0.94989(15) 0.83270(14) 0.87375(13) 0.0263(4) Uani 1 1 d . . . . .
C67 C 1.0997(2) 0.66211(17) 0.84480(15) 0.0348(5) Uani 1 1 d . . . . .
H67A H 1.051512 0.605382 0.804990 0.052 Uiso 1 1 calc R U . . .
H67B H 1.131541 0.648114 0.888893 0.052 Uiso 1 1 calc R U . . .
H67C H 1.151248 0.687734 0.815928 0.052 Uiso 1 1 calc R U . . .
C68 C 0.9854(3) 0.8442(2) 1.09896(17) 0.0619(10) Uani 1 1 d . . . . .
H68A H 0.951605 0.788702 1.109877 0.093 Uiso 1 1 calc R U . . .
H68B H 0.947437 0.888617 1.115439 0.093 Uiso 1 1 calc R U . . .
H68C H 1.053439 0.872078 1.131091 0.093 Uiso 1 1 calc R U . . .
C69 C 0.89632(17) 0.87656(16) 0.82815(16) 0.0335(5) Uani 1 1 d . . . . .
H69A H 0.832945 0.879080 0.848676 0.050 Uiso 1 1 calc R U . . .
H69B H 0.882420 0.839792 0.768361 0.050 Uiso 1 1 calc R U . . .
H69C H 0.938806 0.939293 0.837787 0.050 Uiso 1 1 calc R U . . .
B1 B 0.53070(16) 0.31345(14) 0.13590(13) 0.0180(4) Uani 1 1 d . . . . .
B2 B 0.37129(16) 0.16945(14) 0.65313(13) 0.0198(4) Uani 1 1 d . . . . .
B3 B 0.99778(15) 0.73354(14) 0.73540(13) 0.0173(4) Uani 1 1 d . . . . .
C70 C 0.8184(3) 0.3809(2) 0.6046(3) 0.0750(11) Uani 1 1 d D . . . .
H70A H 0.745257 0.353025 0.594171 0.113 Uiso 1 1 calc R U . . .
H70B H 0.837354 0.415552 0.568068 0.113 Uiso 1 1 calc R U . . .
H70C H 0.840070 0.422746 0.662891 0.113 Uiso 1 1 calc R U . . .
C71 C 0.8675(3) 0.3070(2) 0.58761(19) 0.0595(8) Uani 1 1 d D . . . .
H71A H 0.941246 0.333566 0.604369 0.071 Uiso 0.5 1 calc R U P A 2
H71B H 0.851976 0.267258 0.527839 0.071 Uiso 0.5 1 calc R U P A 2
C72 C 0.8822(5) 0.2564(4) 0.6434(3) 0.0471(15) Uani 0.5 1 d D . P B 1
H72A H 0.934810 0.227253 0.624526 0.057 Uiso 0.5 1 calc R U P B 1
H72B H 0.819096 0.205545 0.632967 0.057 Uiso 0.5 1 calc R U P B 1
C73 C 0.9101(4) 0.3058(4) 0.7365(3) 0.0488(14) Uani 0.5 1 d D . P B 1
H73A H 0.908448 0.260582 0.763809 0.059 Uiso 0.5 1 calc R U P B 1
H73B H 0.861273 0.338944 0.757747 0.059 Uiso 0.5 1 calc R U P B 1
C74 C 1.0155(4) 0.3744(4) 0.7566(3) 0.0454(13) Uani 0.5 1 d D . P B 1
H74A H 1.059900 0.344513 0.722407 0.055 Uiso 0.5 1 calc R U P B 1
H74B H 1.012663 0.427970 0.741794 0.055 Uiso 0.5 1 calc R U P B 1
C75 C 1.0593(5) 0.4079(5) 0.8478(3) 0.0530(16) Uani 0.5 1 d D . P B 1
H75A H 1.127352 0.451665 0.856773 0.064 Uiso 0.5 1 calc R U P B 1
H75B H 1.067200 0.354327 0.860191 0.064 Uiso 0.5 1 calc R U P B 1
C76 C 1.0008(5) 0.4548(5) 0.9102(4) 0.0566(17) Uani 0.5 1 d D . P B 1
H76A H 0.985171 0.503692 0.895245 0.085 Uiso 0.5 1 calc R U P B 1
H76B H 1.041093 0.481770 0.965995 0.085 Uiso 0.5 1 calc R U P B 1
H76C H 0.938141 0.409321 0.909929 0.085 Uiso 0.5 1 calc R U P B 1
C72I C 0.8219(6) 0.2531(4) 0.6409(3) 0.0561(17) Uani 0.5 1 d D . P B 2
H72C H 0.748240 0.228873 0.622643 0.067 Uiso 0.5 1 calc R U P B 2
H72D H 0.847395 0.199273 0.629723 0.067 Uiso 0.5 1 calc R U P B 2
C73I C 0.8423(4) 0.3059(4) 0.7344(3) 0.0478(14) Uani 0.5 1 d D . P B 2
H73C H 0.812095 0.356871 0.746909 0.057 Uiso 0.5 1 calc R U P B 2
H73D H 0.809230 0.263945 0.762288 0.057 Uiso 0.5 1 calc R U P B 2
C74I C 0.9530(5) 0.3453(5) 0.7696(4) 0.063(2) Uani 0.5 1 d D . P B 2
H74C H 0.981209 0.293619 0.762597 0.076 Uiso 0.5 1 calc R U P B 2
H74D H 0.987056 0.380907 0.736868 0.076 Uiso 0.5 1 calc R U P B 2
C75I C 0.9766(5) 0.4070(5) 0.8601(4) 0.0635(18) Uani 0.5 1 d D . P B 2
H75C H 0.938477 0.373631 0.892839 0.076 Uiso 0.5 1 calc R U P B 2
H75D H 0.954669 0.462179 0.866920 0.076 Uiso 0.5 1 calc R U P B 2
C76I C 1.0874(5) 0.4374(7) 0.8936(5) 0.074(2) Uani 0.5 1 d D . P B 2
H76D H 1.110283 0.382986 0.883719 0.110 Uiso 0.5 1 calc R U P B 2
H76E H 1.099010 0.473084 0.953527 0.110 Uiso 0.5 1 calc R U P B 2
H76F H 1.124768 0.475922 0.865211 0.110 Uiso 0.5 1 calc R U 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 Cu2 3.0066(3) 2_666 ?
Cu1 N1 1.8662(16) . ?
Cu1 N6 1.8639(16) . ?
Cu2 N2 1.8632(17) . ?
Cu2 N3 1.8665(17) . ?
Cu3 N4 1.8520(15) . ?
Cu3 N5 1.8575(15) . ?
N1 N2 1.387(2) . ?
N1 C1 1.333(2) . ?
N2 C3 1.346(2) . ?
N3 N4 1.385(2) . ?
N3 C24 1.342(2) . ?
N4 C26 1.338(3) . ?
N5 N6 1.388(2) . ?
N5 C47 1.333(2) . ?
N6 C49 1.335(2) . ?
C1 C2 1.423(2) . ?
C1 C4 1.495(3) . ?
C2 C3 1.418(3) . ?
C2 B1 1.532(3) . ?
C3 C5 1.498(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.415(3) . ?
C6 C11 1.414(3) . ?
C6 B1 1.594(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.511(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 C10 1.388(3) . ?
C9 C13 1.506(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 C14 1.515(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.409(2) . ?
C15 C20 1.414(3) . ?
C15 B1 1.583(3) . ?
C16 C17 1.397(2) . ?
C16 C21 1.515(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 C19 1.392(3) . ?
C18 C22 1.507(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C20 C23 1.509(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.409(3) . ?
C24 C27 1.499(3) . ?
C25 C26 1.415(2) . ?
C25 B2 1.540(3) . ?
C26 C28 1.494(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.412(3) . ?
C29 C34 1.419(3) . ?
C29 B2 1.580(3) . ?
C30 C31 1.393(3) . ?
C30 C35 1.508(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(3) . ?
C32 C33 1.397(3) . ?
C32 C36 1.510(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 C37 1.517(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.408(3) . ?
C38 C43 1.412(3) . ?
C38 B2 1.586(3) . ?
C39 C40 1.394(3) . ?
C39 C44 1.520(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(3) . ?
C41 C42 1.384(3) . ?
C41 C45 1.507(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(3) . ?
C43 C46 1.503(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.413(2) . ?
C47 C50 1.496(3) . ?
C48 C49 1.417(2) . ?
C48 B3 1.539(3) . ?
C49 C51 1.496(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.411(3) . ?
C52 C57 1.414(3) . ?
C52 B3 1.582(3) . ?
C53 C54 1.397(3) . ?
C53 C58 1.521(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(3) . ?
C55 C56 1.387(3) . ?
C55 C59 1.510(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(3) . ?
C57 C60 1.513(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.413(3) . ?
C61 C66 1.406(3) . ?
C61 B3 1.595(3) . ?
C62 C63 1.398(3) . ?
C62 C67 1.506(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.379(4) . ?
C64 C65 1.379(4) . ?
C64 C68 1.520(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.405(3) . ?
C66 C69 1.508(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C71 1.485(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.496(4) . ?
C71 C72I 1.525(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.509(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.527(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.513(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.514(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C72I H72C 0.9900 . ?
C72I H72D 0.9900 . ?
C72I C73I 1.519(4) . ?
C73I H73C 0.9900 . ?
C73I H73D 0.9900 . ?
C73I C74I 1.511(5) . ?
C74I H74C 0.9900 . ?
C74I H74D 0.9900 . ?
C74I C75I 1.505(5) . ?
C75I H75C 0.9900 . ?
C75I H75D 0.9900 . ?
C75I C76I 1.510(5) . ?
C76I H76D 0.9800 . ?
C76I H76E 0.9800 . ?
C76I H76F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cu2 97.48(5) . 2_666 ?
N6 Cu1 Cu2 88.59(5) . 2_666 ?
N6 Cu1 N1 172.63(7) . . ?
N2 Cu2 Cu1 119.95(5) . 2_666 ?
N2 Cu2 N3 165.45(7) . . ?
N3 Cu2 Cu1 74.35(5) . 2_666 ?
N4 Cu3 N5 171.62(8) . . ?
N2 N1 Cu1 120.44(12) . . ?
C1 N1 Cu1 130.94(13) . . ?
C1 N1 N2 108.37(15) . . ?
N1 N2 Cu2 122.02(12) . . ?
C3 N2 Cu2 128.73(13) . . ?
C3 N2 N1 107.81(16) . . ?
N4 N3 Cu2 113.54(11) . . ?
C24 N3 Cu2 133.96(14) . . ?
C24 N3 N4 107.54(16) . . ?
N3 N4 Cu3 119.71(13) . . ?
C26 N4 Cu3 131.80(14) . . ?
C26 N4 N3 108.40(15) . . ?
N6 N5 Cu3 120.70(12) . . ?
C47 N5 Cu3 129.84(13) . . ?
C47 N5 N6 108.55(14) . . ?
N5 N6 Cu1 115.14(11) . . ?
C49 N6 Cu1 136.75(13) . . ?
C49 N6 N5 107.77(15) . . ?
N1 C1 C2 110.58(17) . . ?
N1 C1 C4 119.89(17) . . ?
C2 C1 C4 129.44(18) . . ?
C1 C2 B1 129.62(17) . . ?
C3 C2 C1 102.74(16) . . ?
C3 C2 B1 127.64(16) . . ?
N2 C3 C2 110.47(16) . . ?
N2 C3 C5 118.99(17) . . ?
C2 C3 C5 130.54(17) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 B1 121.22(17) . . ?
C11 C6 C7 117.43(17) . . ?
C11 C6 B1 121.32(16) . . ?
C6 C7 C12 122.95(17) . . ?
C8 C7 C6 120.38(18) . . ?
C8 C7 C12 116.65(17) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.93(19) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C13 121.1(2) . . ?
C10 C9 C8 117.72(19) . . ?
C10 C9 C13 121.2(2) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(2) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C14 121.96(17) . . ?
C10 C11 C6 120.48(18) . . ?
C10 C11 C14 117.54(19) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.71(16) . . ?
C16 C15 B1 121.67(16) . . ?
C20 C15 B1 120.61(16) . . ?
C15 C16 C21 122.67(16) . . ?
C17 C16 C15 120.11(17) . . ?
C17 C16 C21 117.22(16) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.15(17) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 117.54(17) . . ?
C17 C18 C22 121.24(17) . . ?
C19 C18 C22 121.21(17) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.99(17) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C23 120.99(16) . . ?
C19 C20 C15 120.46(16) . . ?
C19 C20 C23 118.49(16) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 110.70(17) . . ?
N3 C24 C27 120.11(19) . . ?
C25 C24 C27 128.94(17) . . ?
C24 C25 C26 103.19(16) . . ?
C24 C25 B2 128.79(17) . . ?
C26 C25 B2 127.21(19) . . ?
N4 C26 C25 110.08(17) . . ?
N4 C26 C28 120.22(16) . . ?
C25 C26 C28 129.70(18) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 117.41(19) . . ?
C30 C29 B2 122.92(17) . . ?
C34 C29 B2 119.63(17) . . ?
C29 C30 C35 121.5(2) . . ?
C31 C30 C29 120.67(18) . . ?
C31 C30 C35 117.73(19) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.16(19) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 117.2(2) . . ?
C31 C32 C36 122.2(2) . . ?
C33 C32 C36 120.6(2) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.63(19) . . ?
C34 C33 H33 118.7 . . ?
C29 C34 C37 122.52(18) . . ?
C33 C34 C29 119.91(18) . . ?
C33 C34 C37 117.58(17) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 117.93(17) . . ?
C39 C38 B2 120.31(17) . . ?
C43 C38 B2 121.76(17) . . ?
C38 C39 C44 121.70(19) . . ?
C40 C39 C38 120.06(19) . . ?
C40 C39 C44 118.20(19) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.1(2) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C45 121.1(2) . . ?
C42 C41 C40 117.84(18) . . ?
C42 C41 C45 121.0(2) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.78(18) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C46 121.09(17) . . ?
C42 C43 C38 120.24(18) . . ?
C42 C43 C46 118.64(17) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 C48 110.06(16) . . ?
N5 C47 C50 118.79(16) . . ?
C48 C47 C50 131.06(17) . . ?
C47 C48 C49 103.29(15) . . ?
C47 C48 B3 126.71(17) . . ?
C49 C48 B3 129.85(17) . . ?
N6 C49 C48 110.30(16) . . ?
N6 C49 C51 120.16(16) . . ?
C48 C49 C51 129.52(16) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 117.55(17) . . ?
C53 C52 B3 121.33(16) . . ?
C57 C52 B3 121.02(17) . . ?
C52 C53 C58 123.18(18) . . ?
C54 C53 C52 120.27(19) . . ?
C54 C53 C58 116.54(19) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.8(2) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C59 120.4(2) . . ?
C56 C55 C54 118.11(19) . . ?
C56 C55 C59 121.5(2) . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.48(19) . . ?
C57 C56 H56 119.3 . . ?
C52 C57 C60 121.26(17) . . ?
C56 C57 C52 120.71(19) . . ?
C56 C57 C60 117.98(18) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 B3 119.97(18) . . ?
C66 C61 C62 117.61(19) . . ?
C66 C61 B3 122.25(18) . . ?
C61 C62 C67 121.33(18) . . ?
C63 C62 C61 120.4(2) . . ?
C63 C62 C67 118.2(2) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(2) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 C68 121.1(3) . . ?
C65 C64 C63 118.0(2) . . ?
C65 C64 C68 120.9(3) . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 122.0(2) . . ?
C66 C65 H65 119.0 . . ?
C61 C66 C69 122.68(19) . . ?
C65 C66 C61 120.0(2) . . ?
C65 C66 C69 117.3(2) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C2 B1 C6 121.35(16) . . ?
C2 B1 C15 119.30(16) . . ?
C15 B1 C6 119.31(16) . . ?
C25 B2 C29 117.11(16) . . ?
C25 B2 C38 120.13(18) . . ?
C29 B2 C38 122.72(17) . . ?
C48 B3 C52 122.09(17) . . ?
C48 B3 C61 117.29(16) . . ?
C52 B3 C61 120.47(16) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
C70 C71 H71A 111.1 . . ?
C70 C71 H71B 111.1 . . ?
C70 C71 C72 126.4(4) . . ?
C70 C71 C72I 103.3(4) . . ?
H71A C71 H71B 109.1 . . ?
C72I C71 H71A 111.1 . . ?
C72I C71 H71B 111.1 . . ?
C71 C72 H72A 107.1 . . ?
C71 C72 H72B 107.1 . . ?
C71 C72 C73 121.0(5) . . ?
H72A C72 H72B 106.8 . . ?
C73 C72 H72A 107.1 . . ?
C73 C72 H72B 107.1 . . ?
C72 C73 H73A 109.9 . . ?
C72 C73 H73B 109.9 . . ?
C72 C73 C74 109.1(5) . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 C73 111.9(5) . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 108.0 . . ?
C74 C75 H75B 108.0 . . ?
C74 C75 C76 117.0(5) . . ?
H75A C75 H75B 107.3 . . ?
C76 C75 H75A 108.0 . . ?
C76 C75 H75B 108.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C72I H72C 108.2 . . ?
C71 C72I H72D 108.2 . . ?
H72C C72I H72D 107.3 . . ?
C73I C72I C71 116.4(4) . . ?
C73I C72I H72C 108.2 . . ?
C73I C72I H72D 108.2 . . ?
C72I C73I H73C 109.0 . . ?
C72I C73I H73D 109.0 . . ?
H73C C73I H73D 107.8 . . ?
C74I C73I C72I 112.9(5) . . ?
C74I C73I H73C 109.0 . . ?
C74I C73I H73D 109.0 . . ?
C73I C74I H74C 108.7 . . ?
C73I C74I H74D 108.7 . . ?
H74C C74I H74D 107.6 . . ?
C75I C74I C73I 114.4(5) . . ?
C75I C74I H74C 108.7 . . ?
C75I C74I H74D 108.7 . . ?
C74I C75I H75C 109.2 . . ?
C74I C75I H75D 109.2 . . ?
C74I C75I C76I 111.9(6) . . ?
H75C C75I H75D 107.9 . . ?
C76I C75I H75C 109.2 . . ?
C76I C75I H75D 109.2 . . ?
C75I C76I H76D 109.5 . . ?
C75I C76I H76E 109.5 . . ?
C75I C76I H76F 109.5 . . ?
H76D C76I H76E 109.5 . . ?
H76D C76I H76F 109.5 . . ?
H76E C76I H76F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu2 N2 N1 102.94(13) 2_666 . . . ?
Cu1 Cu2 N2 C3 -92.55(17) 2_666 . . . ?
Cu1 Cu2 N3 N4 -113.85(13) 2_666 . . . ?
Cu1 Cu2 N3 C24 94.91(19) 2_666 . . . ?
Cu1 N1 N2 Cu2 -5.7(2) . . . . ?
Cu1 N1 N2 C3 -173.09(12) . . . . ?
Cu1 N1 C1 C2 173.35(13) . . . . ?
Cu1 N1 C1 C4 -3.4(3) . . . . ?
Cu1 N6 C49 C48 -173.77(15) . . . . ?
Cu1 N6 C49 C51 7.3(3) . . . . ?
Cu2 Cu1 N1 N2 -54.61(13) 2_666 . . . ?
Cu2 Cu1 N1 C1 131.86(17) 2_666 . . . ?
Cu2 Cu1 N6 N5 63.65(12) 2_666 . . . ?
Cu2 Cu1 N6 C49 -124.06(19) 2_666 . . . ?
Cu2 N2 C3 C2 -168.34(13) . . . . ?
Cu2 N2 C3 C5 11.4(3) . . . . ?
Cu2 N3 N4 Cu3 21.34(17) . . . . ?
Cu2 N3 N4 C26 -155.61(13) . . . . ?
Cu2 N3 C24 C25 150.44(15) . . . . ?
Cu2 N3 C24 C27 -24.3(3) . . . . ?
Cu3 N4 C26 C25 -179.46(14) . . . . ?
Cu3 N4 C26 C28 0.3(3) . . . . ?
Cu3 N5 N6 Cu1 5.97(19) . . . . ?
Cu3 N5 N6 C49 -168.49(13) . . . . ?
Cu3 N5 C47 C48 167.39(14) . . . . ?
Cu3 N5 C47 C50 -9.4(3) . . . . ?
N1 N2 C3 C2 -2.1(2) . . . . ?
N1 N2 C3 C5 177.60(16) . . . . ?
N1 C1 C2 C3 -0.5(2) . . . . ?
N1 C1 C2 B1 179.35(18) . . . . ?
N2 Cu2 N3 N4 76.4(3) . . . . ?
N2 Cu2 N3 C24 -74.9(3) . . . . ?
N2 N1 C1 C2 -0.8(2) . . . . ?
N2 N1 C1 C4 -177.55(16) . . . . ?
N3 Cu2 N2 N1 -88.5(3) . . . . ?
N3 Cu2 N2 C3 76.1(3) . . . . ?
N3 N4 C26 C25 -3.0(2) . . . . ?
N3 N4 C26 C28 176.72(16) . . . . ?
N3 C24 C25 C26 0.2(2) . . . . ?
N3 C24 C25 B2 -169.93(18) . . . . ?
N4 N3 C24 C25 -2.0(2) . . . . ?
N4 N3 C24 C27 -176.73(17) . . . . ?
N5 N6 C49 C48 -1.1(2) . . . . ?
N5 N6 C49 C51 180.00(17) . . . . ?
N5 C47 C48 C49 0.8(2) . . . . ?
N5 C47 C48 B3 -175.01(18) . . . . ?
N6 N5 C47 C48 -1.5(2) . . . . ?
N6 N5 C47 C50 -178.31(18) . . . . ?
C1 N1 N2 Cu2 169.12(13) . . . . ?
C1 N1 N2 C3 1.8(2) . . . . ?
C1 C2 C3 N2 1.6(2) . . . . ?
C1 C2 C3 C5 -178.1(2) . . . . ?
C1 C2 B1 C6 -22.2(3) . . . . ?
C1 C2 B1 C15 160.09(19) . . . . ?
C3 C2 B1 C6 157.59(19) . . . . ?
C3 C2 B1 C15 -20.2(3) . . . . ?
C4 C1 C2 C3 175.93(19) . . . . ?
C4 C1 C2 B1 -4.3(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C6 C11 C10 1.9(3) . . . . ?
C7 C6 C11 C14 -179.71(18) . . . . ?
C7 C6 B1 C2 -53.8(3) . . . . ?
C7 C6 B1 C15 124.0(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C7 C8 C9 C13 -179.1(2) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C6 -1.3(3) . . . . ?
C9 C10 C11 C14 -179.8(2) . . . . ?
C11 C6 C7 C8 -1.0(3) . . . . ?
C11 C6 C7 C12 177.28(18) . . . . ?
C11 C6 B1 C2 128.4(2) . . . . ?
C11 C6 B1 C15 -53.9(3) . . . . ?
C12 C7 C8 C9 -178.9(2) . . . . ?
C13 C9 C10 C11 180.0(2) . . . . ?
C15 C16 C17 C18 -2.3(3) . . . . ?
C16 C15 C20 C19 1.4(3) . . . . ?
C16 C15 C20 C23 178.54(17) . . . . ?
C16 C15 B1 C2 -65.5(3) . . . . ?
C16 C15 B1 C6 116.7(2) . . . . ?
C16 C17 C18 C19 2.3(3) . . . . ?
C16 C17 C18 C22 -177.06(19) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C15 -1.4(3) . . . . ?
C18 C19 C20 C23 -178.57(17) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C20 C15 C16 C21 179.71(18) . . . . ?
C20 C15 B1 C2 112.8(2) . . . . ?
C20 C15 B1 C6 -64.9(2) . . . . ?
C21 C16 C17 C18 178.32(19) . . . . ?
C22 C18 C19 C20 178.90(18) . . . . ?
C24 N3 N4 Cu3 -179.96(13) . . . . ?
C24 N3 N4 C26 3.1(2) . . . . ?
C24 C25 C26 N4 1.7(2) . . . . ?
C24 C25 C26 C28 -177.96(19) . . . . ?
C24 C25 B2 C29 137.6(2) . . . . ?
C24 C25 B2 C38 -40.1(3) . . . . ?
C26 C25 B2 C29 -30.3(3) . . . . ?
C26 C25 B2 C38 151.93(19) . . . . ?
C27 C24 C25 C26 174.4(2) . . . . ?
C27 C24 C25 B2 4.2(3) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C29 C34 C33 1.2(3) . . . . ?
C30 C29 C34 C37 -178.76(18) . . . . ?
C30 C29 B2 C25 125.9(2) . . . . ?
C30 C29 B2 C38 -56.5(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C30 C31 C32 C36 179.9(2) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C33 C34 C29 -1.5(3) . . . . ?
C32 C33 C34 C37 178.4(2) . . . . ?
C34 C29 C30 C31 -0.2(3) . . . . ?
C34 C29 C30 C35 175.75(19) . . . . ?
C34 C29 B2 C25 -51.8(2) . . . . ?
C34 C29 B2 C38 125.9(2) . . . . ?
C35 C30 C31 C32 -176.6(2) . . . . ?
C36 C32 C33 C34 -178.9(2) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
C39 C38 C43 C42 0.1(3) . . . . ?
C39 C38 C43 C46 178.12(19) . . . . ?
C39 C38 B2 C25 -61.4(3) . . . . ?
C39 C38 B2 C29 121.0(2) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C39 C40 C41 C45 178.7(2) . . . . ?
C40 C41 C42 C43 0.5(3) . . . . ?
C41 C42 C43 C38 -0.8(3) . . . . ?
C41 C42 C43 C46 -178.81(18) . . . . ?
C43 C38 C39 C40 0.7(3) . . . . ?
C43 C38 C39 C44 178.4(2) . . . . ?
C43 C38 B2 C25 118.0(2) . . . . ?
C43 C38 B2 C29 -59.6(3) . . . . ?
C44 C39 C40 C41 -178.8(2) . . . . ?
C45 C41 C42 C43 -177.83(19) . . . . ?
C47 N5 N6 Cu1 176.09(13) . . . . ?
C47 N5 N6 C49 1.6(2) . . . . ?
C47 C48 C49 N6 0.2(2) . . . . ?
C47 C48 C49 C51 179.0(2) . . . . ?
C47 C48 B3 C52 153.40(19) . . . . ?
C47 C48 B3 C61 -22.4(3) . . . . ?
C49 C48 B3 C52 -21.3(3) . . . . ?
C49 C48 B3 C61 162.89(19) . . . . ?
C50 C47 C48 C49 177.1(2) . . . . ?
C50 C47 C48 B3 1.2(4) . . . . ?
C52 C53 C54 C55 -2.7(3) . . . . ?
C53 C52 C57 C56 -2.0(3) . . . . ?
C53 C52 C57 C60 175.26(18) . . . . ?
C53 C52 B3 C48 -58.0(3) . . . . ?
C53 C52 B3 C61 117.7(2) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C53 C54 C55 C59 -179.89(19) . . . . ?
C54 C55 C56 C57 1.6(3) . . . . ?
C55 C56 C57 C52 -0.6(3) . . . . ?
C55 C56 C57 C60 -177.99(18) . . . . ?
C57 C52 C53 C54 3.6(3) . . . . ?
C57 C52 C53 C58 -177.12(18) . . . . ?
C57 C52 B3 C48 125.62(19) . . . . ?
C57 C52 B3 C61 -58.7(2) . . . . ?
C58 C53 C54 C55 178.00(19) . . . . ?
C59 C55 C56 C57 -178.45(19) . . . . ?
C61 C62 C63 C64 -3.0(3) . . . . ?
C62 C61 C66 C65 1.1(3) . . . . ?
C62 C61 C66 C69 -178.99(18) . . . . ?
C62 C61 B3 C48 109.5(2) . . . . ?
C62 C61 B3 C52 -66.3(2) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
C62 C63 C64 C68 -179.2(2) . . . . ?
C63 C64 C65 C66 2.5(3) . . . . ?
C64 C65 C66 C61 -3.5(3) . . . . ?
C64 C65 C66 C69 176.6(2) . . . . ?
C66 C61 C62 C63 2.0(3) . . . . ?
C66 C61 C62 C67 179.38(19) . . . . ?
C66 C61 B3 C48 -65.6(2) . . . . ?
C66 C61 B3 C52 118.5(2) . . . . ?
C67 C62 C63 C64 179.5(2) . . . . ?
C68 C64 C65 C66 -177.6(2) . . . . ?
B1 C2 C3 N2 -178.24(18) . . . . ?
B1 C2 C3 C5 2.1(3) . . . . ?
B1 C6 C7 C8 -178.97(18) . . . . ?
B1 C6 C7 C12 -0.7(3) . . . . ?
B1 C6 C11 C10 179.81(18) . . . . ?
B1 C6 C11 C14 -1.8(3) . . . . ?
B1 C15 C16 C17 178.77(18) . . . . ?
B1 C15 C16 C21 -1.9(3) . . . . ?
B1 C15 C20 C19 -177.01(17) . . . . ?
B1 C15 C20 C23 0.1(3) . . . . ?
B2 C25 C26 N4 172.10(18) . . . . ?
B2 C25 C26 C28 -7.6(3) . . . . ?
B2 C29 C30 C31 -177.94(18) . . . . ?
B2 C29 C30 C35 -2.0(3) . . . . ?
B2 C29 C34 C33 178.97(18) . . . . ?
B2 C29 C34 C37 -1.0(3) . . . . ?
B2 C38 C39 C40 -179.9(2) . . . . ?
B2 C38 C39 C44 -2.2(4) . . . . ?
B2 C38 C43 C42 -179.25(18) . . . . ?
B2 C38 C43 C46 -1.3(3) . . . . ?
B3 C48 C49 N6 175.85(19) . . . . ?
B3 C48 C49 C51 -5.4(3) . . . . ?
B3 C52 C53 C54 -172.88(18) . . . . ?
B3 C52 C53 C58 6.4(3) . . . . ?
B3 C52 C57 C56 174.50(17) . . . . ?
B3 C52 C57 C60 -8.2(3) . . . . ?
B3 C61 C62 C63 -173.39(18) . . . . ?
B3 C61 C62 C67 4.0(3) . . . . ?
B3 C61 C66 C65 176.38(18) . . . . ?
B3 C61 C66 C69 -3.7(3) . . . . ?
C70 C71 C72 C73 -39.2(8) . . . . ?
C70 C71 C72I C73I -62.1(7) . . . . ?
C71 C72 C73 C74 -66.5(7) . . . . ?
C71 C72I C73I C74I -58.6(9) . . . . ?
C72 C73 C74 C75 -165.0(5) . . . . ?
C73 C74 C75 C76 -58.2(8) . . . . ?
C72I C73I C74I C75I 173.4(6) . . . . ?
C73I C74I C75I C76I 174.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===END
