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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_s20djl07-cpd1
_database_code_depnum_ccdc_archive 'CCDC 2099327'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H52 B Cu N2 O2'
_chemical_formula_sum            'C37 H59 B Cu N2 O2'
_chemical_formula_weight         638.21
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Colourless blocks'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.54170(10)
_cell_length_b                   15.34960(10)
_cell_length_c                   19.7734(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.7490(10)
_cell_angle_gamma                90
_cell_volume                     3739.79(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16986
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9440
_cell_measurement_theta_min      4.5620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.51317
_exptl_absorpt_correction_T_min  0.47071
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.13
_exptl_crystal_size_rad          0.251
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25521
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.291
_diffrn_reflns_theta_min         3.587
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6826
_reflns_number_total             7337
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.0256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          
;
The asymmetric unit was seen to contain one molecule of the copper complex, 
and some disordered solvent. It is not unsurprising that the solvent is 
not ordered in this structure as it is located in lattice channels that 
are most visible when viewed down the a axis.
An allowance for 2 molecules of hexane per unit cell has been made, in 
the formula as presented, based on the computations from the solvent 
mask algorithm available in Olex-2 which was employed in this instance.

;
_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.a Ternary CH refined with riding coordinates:
 C26(H26), C11(H11), C14(H14), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C19(H19), C7(H7), C20(H20), C8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C25(H25A,
 H25B,H25C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C),
 C28(H28A,H28B,H28C)
;
_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 0.61213(2) 0.54353(2) 0.32061(2) 0.02609(7) Uani 1 1 d . . . . .
O1 O 0.72834(7) 0.36676(6) 0.31585(5) 0.0340(2) Uani 1 1 d . . . . .
O2 O 0.82408(8) 0.46722(6) 0.38590(5) 0.0367(2) Uani 1 1 d . . . . .
N2 N 0.54317(8) 0.68752(6) 0.23178(5) 0.0240(2) Uani 1 1 d . . . . .
N1 N 0.49163(8) 0.70243(6) 0.33619(5) 0.0250(2) Uani 1 1 d . . . . .
C1 C 0.53683(9) 0.65342(8) 0.29345(6) 0.0227(2) Uani 1 1 d . . . . .
C5 C 0.48024(10) 0.66601(8) 0.40186(6) 0.0272(2) Uani 1 1 d . . . . .
C6 C 0.56339(11) 0.67939(9) 0.45871(6) 0.0316(3) Uani 1 1 d . . . . .
C17 C 0.59169(10) 0.63258(8) 0.18668(6) 0.0257(2) Uani 1 1 d . . . . .
C22 C 0.52386(11) 0.58375(8) 0.13632(6) 0.0297(3) Uani 1 1 d . . . . .
C3 C 0.51489(12) 0.83431(8) 0.27108(7) 0.0333(3) Uani 1 1 d . . . . .
H3A H 0.4839 0.8909 0.2572 0.040 Uiso 1 1 calc R . . . .
H3B H 0.5905 0.8425 0.2922 0.040 Uiso 1 1 calc R . . . .
C2 C 0.45414(12) 0.79289(8) 0.32219(7) 0.0315(3) Uani 1 1 d . . . . .
H2A H 0.4666 0.8261 0.3647 0.038 Uiso 1 1 calc R . . . .
H2B H 0.3769 0.7933 0.3037 0.038 Uiso 1 1 calc R . . . .
C18 C 0.70545(11) 0.62664(9) 0.19664(6) 0.0298(3) Uani 1 1 d . . . . .
C26 C 0.40172(11) 0.59765(9) 0.12083(7) 0.0337(3) Uani 1 1 d . . . . .
H26 H 0.3828 0.6348 0.1572 0.040 Uiso 1 1 calc R . . . .
C4 C 0.50673(11) 0.77578(8) 0.20894(7) 0.0308(3) Uani 1 1 d . . . . .
H4A H 0.4322 0.7738 0.1843 0.037 Uiso 1 1 calc R . . . .
H4B H 0.5517 0.7985 0.1780 0.037 Uiso 1 1 calc R . . . .
C32 C 0.89329(11) 0.39078(9) 0.39129(7) 0.0335(3) Uani 1 1 d . . . . .
C10 C 0.38524(11) 0.62013(9) 0.40680(7) 0.0320(3) Uani 1 1 d . . . . .
C11 C 0.66686(12) 0.72758(10) 0.45345(7) 0.0365(3) Uani 1 1 d . . . . .
H11 H 0.6607 0.7480 0.4059 0.044 Uiso 1 1 calc R . . . .
C21 C 0.57207(13) 0.52343(9) 0.09884(7) 0.0370(3) Uani 1 1 d . . . . .
H21 H 0.5286 0.4892 0.0659 0.044 Uiso 1 1 calc R . . . .
C29 C 0.84072(10) 0.33764(9) 0.32703(7) 0.0326(3) Uani 1 1 d . . . . .
C14 C 0.29776(12) 0.60280(10) 0.34432(8) 0.0391(3) Uani 1 1 d . . . . .
H14 H 0.3165 0.6355 0.3056 0.047 Uiso 1 1 calc R . . . .
C19 C 0.74930(12) 0.56577(10) 0.15715(7) 0.0378(3) Uani 1 1 d . . . . .
H19 H 0.8243 0.5602 0.1627 0.045 Uiso 1 1 calc R . . . .
C7 C 0.54895(13) 0.64513(10) 0.52202(7) 0.0392(3) Uani 1 1 d . . . . .
H7 H 0.6031 0.6528 0.5607 0.047 Uiso 1 1 calc R . . . .
C20 C 0.68350(13) 0.51360(10) 0.10991(7) 0.0415(3) Uani 1 1 d . . . . .
H20 H 0.7143 0.4717 0.0855 0.050 Uiso 1 1 calc R . . . .
C8 C 0.45627(14) 0.60029(10) 0.52819(7) 0.0413(3) Uani 1 1 d . . . . .
H8 H 0.4481 0.5784 0.5708 0.050 Uiso 1 1 calc R . . . .
C9 C 0.37529(13) 0.58772(10) 0.47136(8) 0.0391(3) Uani 1 1 d . . . . .
H9 H 0.3131 0.5572 0.4761 0.047 Uiso 1 1 calc R . . . .
C34 C 0.88614(15) 0.34680(12) 0.45915(8) 0.0490(4) Uani 1 1 d . . . . .
H34A H 0.9064 0.3875 0.4962 0.074 Uiso 1 1 calc GR . . . .
H34B H 0.9344 0.2977 0.4660 0.074 Uiso 1 1 calc GR . . . .
H34C H 0.8131 0.3274 0.4582 0.074 Uiso 1 1 calc GR . . . .
B1 B 0.72426(12) 0.45005(9) 0.34384(8) 0.0299(3) Uani 1 1 d . . . . .
C23 C 0.77807(11) 0.68705(10) 0.24595(7) 0.0362(3) Uani 1 1 d . . . . .
H23 H 0.7373 0.7061 0.2810 0.043 Uiso 1 1 calc R . . . .
C31 C 0.84392(13) 0.23961(10) 0.33641(9) 0.0459(4) Uani 1 1 d . . . . .
H31A H 0.8070 0.2241 0.3731 0.069 Uiso 1 1 calc GR . . . .
H31B H 0.9180 0.2205 0.3476 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.8088 0.2121 0.2945 0.069 Uiso 1 1 calc GR . . . .
C30 C 0.88337(13) 0.36152(12) 0.26234(8) 0.0473(4) Uani 1 1 d . . . . .
H30A H 0.8383 0.3353 0.2230 0.071 Uiso 1 1 calc GR . . . .
H30B H 0.9564 0.3407 0.2662 0.071 Uiso 1 1 calc GR . . . .
H30C H 0.8823 0.4237 0.2570 0.071 Uiso 1 1 calc GR . . . .
C33 C 1.00917(12) 0.42041(11) 0.39170(10) 0.0494(4) Uani 1 1 d . . . . .
H33A H 1.0108 0.4566 0.3523 0.074 Uiso 1 1 calc GR . . . .
H33B H 1.0546 0.3704 0.3901 0.074 Uiso 1 1 calc GR . . . .
H33C H 1.0352 0.4529 0.4330 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.68214(17) 0.80706(12) 0.50048(9) 0.0550(4) Uani 1 1 d . . . . .
H12A H 0.6193 0.8438 0.4899 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.7451 0.8389 0.4935 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.6916 0.7885 0.5476 0.083 Uiso 1 1 calc GR . . . .
C13 C 0.76498(14) 0.66721(13) 0.46928(12) 0.0605(5) Uani 1 1 d . . . . .
H13A H 0.7752 0.6489 0.5165 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.8285 0.6977 0.4616 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.7530 0.6171 0.4398 0.091 Uiso 1 1 calc GR . . . .
C27 C 0.36992(15) 0.64633(13) 0.05219(8) 0.0506(4) Uani 1 1 d . . . . .
H27A H 0.4056 0.7019 0.0554 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.2927 0.6547 0.0422 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.3916 0.6128 0.0161 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.88262(13) 0.64440(12) 0.28273(10) 0.0526(4) Uani 1 1 d . . . . .
H25A H 0.8655 0.5921 0.3052 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.9208 0.6839 0.3164 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.9274 0.6303 0.2498 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.18643(14) 0.63407(15) 0.35495(10) 0.0600(5) Uani 1 1 d . . . . .
H15A H 0.1644 0.6009 0.3911 0.090 Uiso 1 1 calc GR . . . .
H15B H 0.1345 0.6264 0.3131 0.090 Uiso 1 1 calc GR . . . .
H15C H 0.1904 0.6946 0.3673 0.090 Uiso 1 1 calc GR . . . .
C24 C 0.80497(16) 0.76789(13) 0.20706(12) 0.0644(5) Uani 1 1 d . . . . .
H24A H 0.8463 0.7510 0.1729 0.097 Uiso 1 1 calc GR . . . .
H24B H 0.8466 0.8079 0.2388 0.097 Uiso 1 1 calc GR . . . .
H24C H 0.7389 0.7955 0.1850 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.29431(19) 0.50622(14) 0.32531(12) 0.0678(6) Uani 1 1 d . . . . .
H16A H 0.3648 0.4879 0.3185 0.102 Uiso 1 1 calc GR . . . .
H16B H 0.2424 0.4973 0.2836 0.102 Uiso 1 1 calc GR . . . .
H16C H 0.2736 0.4728 0.3618 0.102 Uiso 1 1 calc GR . . . .
C28 C 0.33789(16) 0.51380(13) 0.11973(16) 0.0764(7) Uani 1 1 d . . . . .
H28A H 0.3589 0.4745 0.0868 0.115 Uiso 1 1 calc GR . . . .
H28B H 0.2617 0.5262 0.1071 0.115 Uiso 1 1 calc GR . . . .
H28C H 0.3526 0.4876 0.1646 0.115 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.9587(12) . ?
Cu1 B1 2.0017(15) . ?
O1 C29 1.4557(15) . ?
O1 B1 1.3977(18) . ?
O2 C32 1.4515(15) . ?
O2 B1 1.3928(18) . ?
N2 C1 1.3429(15) . ?
N2 C17 1.4419(15) . ?
N2 C4 1.4736(15) . ?
N1 C1 1.3343(15) . ?
N1 C5 1.4451(15) . ?
N1 C2 1.4755(15) . ?
C5 C6 1.3986(19) . ?
C5 C10 1.4030(19) . ?
C6 C11 1.514(2) . ?
C6 C7 1.4004(19) . ?
C17 C22 1.4004(18) . ?
C17 C18 1.4063(18) . ?
C22 C26 1.5202(18) . ?
C22 C21 1.3926(19) . ?
C3 C2 1.5143(19) . ?
C3 C4 1.5101(19) . ?
C18 C19 1.3948(19) . ?
C18 C23 1.520(2) . ?
C26 C27 1.536(2) . ?
C26 C28 1.514(2) . ?
C32 C29 1.5500(19) . ?
C32 C34 1.519(2) . ?
C32 C33 1.521(2) . ?
C10 C14 1.515(2) . ?
C10 C9 1.3973(19) . ?
C11 C12 1.524(2) . ?
C11 C13 1.526(2) . ?
C21 C20 1.382(2) . ?
C29 C31 1.516(2) . ?
C29 C30 1.520(2) . ?
C14 C15 1.528(2) . ?
C14 C16 1.528(3) . ?
C19 C20 1.381(2) . ?
C7 C8 1.376(2) . ?
C8 C9 1.380(2) . ?
C23 C25 1.524(2) . ?
C23 C24 1.530(2) . ?

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
C1 Cu1 B1 164.24(6) . . ?
B1 O1 C29 109.07(10) . . ?
B1 O2 C32 110.46(10) . . ?
C1 N2 C17 115.91(10) . . ?
C1 N2 C4 124.69(10) . . ?
C17 N2 C4 119.39(9) . . ?
C1 N1 C5 118.42(10) . . ?
C1 N1 C2 124.74(10) . . ?
C5 N1 C2 116.82(10) . . ?
N2 C1 Cu1 118.52(8) . . ?
N1 C1 Cu1 123.50(9) . . ?
N1 C1 N2 117.36(10) . . ?
C6 C5 N1 118.79(12) . . ?
C6 C5 C10 122.23(12) . . ?
C10 C5 N1 118.97(11) . . ?
C5 C6 C11 122.46(12) . . ?
C5 C6 C7 117.52(13) . . ?
C7 C6 C11 120.02(13) . . ?
C22 C17 N2 118.83(11) . . ?
C22 C17 C18 122.05(12) . . ?
C18 C17 N2 119.05(11) . . ?
C17 C22 C26 121.59(11) . . ?
C21 C22 C17 117.89(12) . . ?
C21 C22 C26 120.49(12) . . ?
C4 C3 C2 109.09(11) . . ?
N1 C2 C3 109.75(10) . . ?
C17 C18 C23 121.42(12) . . ?
C19 C18 C17 117.43(13) . . ?
C19 C18 C23 121.08(12) . . ?
C22 C26 C27 109.40(12) . . ?
C28 C26 C22 113.20(13) . . ?
C28 C26 C27 110.58(15) . . ?
N2 C4 C3 109.12(10) . . ?
O2 C32 C29 102.01(10) . . ?
O2 C32 C34 106.92(12) . . ?
O2 C32 C33 108.44(12) . . ?
C34 C32 C29 113.83(12) . . ?
C34 C32 C33 109.98(13) . . ?
C33 C32 C29 114.93(12) . . ?
C5 C10 C14 121.78(12) . . ?
C9 C10 C5 117.65(13) . . ?
C9 C10 C14 120.53(13) . . ?
C6 C11 C12 111.17(13) . . ?
C6 C11 C13 110.98(13) . . ?
C12 C11 C13 110.86(14) . . ?
C20 C21 C22 120.99(14) . . ?
O1 C29 C32 102.39(10) . . ?
O1 C29 C31 109.04(11) . . ?
O1 C29 C30 106.31(11) . . ?
C31 C29 C32 115.13(12) . . ?
C31 C29 C30 109.69(13) . . ?
C30 C29 C32 113.59(12) . . ?
C10 C14 C15 111.98(14) . . ?
C10 C14 C16 110.73(13) . . ?
C15 C14 C16 110.74(16) . . ?
C20 C19 C18 121.25(13) . . ?
C8 C7 C6 121.30(14) . . ?
C19 C20 C21 120.20(13) . . ?
C7 C8 C9 120.21(13) . . ?
C8 C9 C10 121.09(14) . . ?
O1 B1 Cu1 129.85(11) . . ?
O2 B1 Cu1 121.08(10) . . ?
O2 B1 O1 108.32(11) . . ?
C18 C23 C25 113.81(13) . . ?
C18 C23 C24 109.53(13) . . ?
C25 C23 C24 109.73(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 336.8 54.5 ?
2 0.000 0.500 0.000 336.8 54.5 ?


####################################################################### 
# 
# 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_s20djl21-cpd7
_database_code_depnum_ccdc_archive 'CCDC 2099332'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H66 B Cu N4 O2 S'
_chemical_formula_sum            'C46 H66 B Cu N4 O2 S'
_chemical_formula_weight         813.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9964(2)
_cell_length_b                   11.2752(2)
_cell_length_c                   19.2382(3)
_cell_angle_alpha                93.5520(10)
_cell_angle_beta                 103.108(2)
_cell_angle_gamma                90.5140(10)
_cell_volume                     2318.02(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19410
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0140
_cell_measurement_theta_min      3.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.084
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.127
_diffrn_reflns_theta_min         3.929
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8771
_reflns_number_total             9228
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.028
_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)+(0.0429P)²+0.9728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          
;
Potential C-H...S interaction involving H40, for which 
Uiso was freely refined.
;
_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.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C)
;
_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 0.34805(2) 0.67816(2) 0.74716(2) 0.01959(6) Uani 1 1 d . . . . .
S1 S 0.33051(3) 0.44303(3) 0.81976(2) 0.02426(8) Uani 1 1 d . . . . .
O1 O 0.60385(10) 0.50623(9) 0.78226(6) 0.0352(2) Uani 1 1 d . . . . .
O2 O 0.52217(10) 0.36853(9) 0.69112(6) 0.0353(2) Uani 1 1 d . . . . .
N1 N 0.35452(10) 0.89714(9) 0.82879(6) 0.0203(2) Uani 1 1 d . . . . .
N2 N 0.30810(10) 0.92078(9) 0.70846(6) 0.0212(2) Uani 1 1 d . . . . .
N3 N 0.25948(11) 0.43246(10) 0.69559(6) 0.0249(2) Uani 1 1 d . . . . .
N4 N 0.12704(11) 0.29836(10) 0.73593(6) 0.0269(2) Uani 1 1 d . . . . .
C1 C 0.33433(11) 0.84765(11) 0.76206(7) 0.0188(2) Uani 1 1 d . . . . .
C2 C 0.34870(13) 1.02592(12) 0.84678(8) 0.0275(3) Uani 1 1 d . . . . .
H2A H 0.4035 1.0469 0.8931 0.033 Uiso 1 1 calc R . . . .
H2B H 0.2642 1.0463 0.8492 0.033 Uiso 1 1 calc R . . . .
C3 C 0.38859(14) 1.09420(12) 0.79005(8) 0.0301(3) Uani 1 1 d . . . . .
H3A H 0.3772 1.1785 0.7989 0.036 Uiso 1 1 calc R . . . .
H3B H 0.4764 1.0817 0.7918 0.036 Uiso 1 1 calc R . . . .
C4 C 0.31136(13) 1.05224(11) 0.71722(8) 0.0273(3) Uani 1 1 d . . . . .
H4A H 0.2270 1.0808 0.7118 0.033 Uiso 1 1 calc R . . . .
H4B H 0.3469 1.0845 0.6804 0.033 Uiso 1 1 calc R . . . .
C5 C 0.38888(12) 0.82159(11) 0.88771(7) 0.0221(2) Uani 1 1 d . . . . .
C6 C 0.51584(13) 0.80973(13) 0.91862(8) 0.0294(3) Uani 1 1 d . . . . .
C7 C 0.54744(15) 0.73860(16) 0.97644(9) 0.0406(4) Uani 1 1 d . . . . .
H7 H 0.6311 0.7299 0.9985 0.049 Uiso 1 1 calc R . . . .
C8 C 0.45612(18) 0.68093(17) 1.00141(9) 0.0456(4) Uani 1 1 d . . . . .
H8 H 0.4787 0.6332 1.0398 0.055 Uiso 1 1 calc R . . . .
C9 C 0.33150(16) 0.69372(15) 0.96980(8) 0.0375(3) Uani 1 1 d . . . . .
H9 H 0.2711 0.6536 0.9868 0.045 Uiso 1 1 calc R . . . .
C10 C 0.29456(13) 0.76573(12) 0.91282(7) 0.0264(3) Uani 1 1 d . . . . .
C11 C 0.61665(13) 0.87059(14) 0.89017(9) 0.0341(3) Uani 1 1 d . . . . .
H11 H 0.5752 0.9115 0.8481 0.041 Uiso 1 1 calc R . . . .
C12 C 0.70440(16) 0.78043(17) 0.86626(11) 0.0479(4) Uani 1 1 d . . . . .
H12A H 0.7483 0.7405 0.9068 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.7633 0.8209 0.8456 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.6566 0.7233 0.8314 0.072 Uiso 1 1 calc GR . . . .
C13 C 0.68985(17) 0.96414(17) 0.94492(11) 0.0494(4) Uani 1 1 d . . . . .
H13A H 0.6333 1.0210 0.9582 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.7495 1.0040 0.9244 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.7328 0.9263 0.9866 0.074 Uiso 1 1 calc GR . . . .
C14 C 0.15681(13) 0.78114(13) 0.87979(8) 0.0296(3) Uani 1 1 d . . . . .
H14 H 0.1504 0.8453 0.8471 0.036 Uiso 1 1 calc R . . . .
C15 C 0.09730(16) 0.66938(17) 0.83619(11) 0.0491(4) Uani 1 1 d . . . . .
H15A H 0.1424 0.6481 0.8002 0.074 Uiso 1 1 calc GR . . . .
H15B H 0.0120 0.6842 0.8138 0.074 Uiso 1 1 calc GR . . . .
H15C H 0.1000 0.6054 0.8672 0.074 Uiso 1 1 calc GR . . . .
C16 C 0.08455(17) 0.81734(18) 0.93590(10) 0.0476(4) Uani 1 1 d . . . . .
H16A H 0.0867 0.7547 0.9677 0.071 Uiso 1 1 calc GR . . . .
H16B H -0.0005 0.8318 0.9129 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.1218 0.8884 0.9626 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.27629(13) 0.87112(11) 0.63572(7) 0.0232(3) Uani 1 1 d . . . . .
C18 C 0.37181(14) 0.84939(12) 0.59934(8) 0.0278(3) Uani 1 1 d . . . . .
C19 C 0.33725(16) 0.80482(13) 0.52822(8) 0.0344(3) Uani 1 1 d . . . . .
H19 H 0.3988 0.7891 0.5030 0.041 Uiso 1 1 calc R . . . .
C20 C 0.21381(17) 0.78361(14) 0.49462(8) 0.0375(3) Uani 1 1 d . . . . .
H20 H 0.1928 0.7539 0.4471 0.045 Uiso 1 1 calc R . . . .
C21 C 0.12103(15) 0.80620(14) 0.53115(8) 0.0352(3) Uani 1 1 d . . . . .
H21 H 0.0380 0.7911 0.5080 0.042 Uiso 1 1 calc R . . . .
C22 C 0.14990(13) 0.85128(12) 0.60220(7) 0.0277(3) Uani 1 1 d . . . . .
C23 C 0.50864(14) 0.87148(14) 0.63547(9) 0.0345(3) Uani 1 1 d . . . . .
H23 H 0.5130 0.9121 0.6825 0.041 Uiso 1 1 calc R . . . .
C24 C 0.57716(17) 0.75471(17) 0.64681(12) 0.0507(5) Uani 1 1 d . . . . .
H24A H 0.5353 0.7048 0.6732 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.6615 0.7707 0.6732 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.5778 0.7152 0.6012 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.5738(2) 0.95132(18) 0.59286(13) 0.0562(5) Uani 1 1 d . . . . .
H25A H 0.5768 0.9104 0.5480 0.084 Uiso 1 1 calc GR . . . .
H25B H 0.6572 0.9704 0.6196 0.084 Uiso 1 1 calc GR . . . .
H25C H 0.5282 1.0232 0.5842 0.084 Uiso 1 1 calc GR . . . .
C26 C 0.04498(13) 0.87904(14) 0.63983(8) 0.0332(3) Uani 1 1 d . . . . .
H26 H 0.0824 0.9148 0.6878 0.040 Uiso 1 1 calc R . . . .
C27 C -0.02709(19) 0.76672(18) 0.64821(12) 0.0532(5) Uani 1 1 d . . . . .
H27A H -0.0659 0.7309 0.6018 0.080 Uiso 1 1 calc GR . . . .
H27B H -0.0901 0.7868 0.6740 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.0293 0.7118 0.6741 0.080 Uiso 1 1 calc GR . . . .
C28 C -0.04238(17) 0.96977(18) 0.59958(10) 0.0498(4) Uani 1 1 d . . . . .
H28A H 0.0049 1.0400 0.5956 0.075 Uiso 1 1 calc GR . . . .
H28B H -0.1054 0.9900 0.6253 0.075 Uiso 1 1 calc GR . . . .
H28C H -0.0813 0.9361 0.5527 0.075 Uiso 1 1 calc GR . . . .
C29 C 0.36643(13) 0.50697(11) 0.73885(7) 0.0236(3) Uani 1 1 d . . . . .
C30 C 0.21235(15) 0.41912(12) 0.61701(7) 0.0301(3) Uani 1 1 d . . . . .
C31 C 0.2826(2) 0.50822(15) 0.58310(9) 0.0447(4) Uani 1 1 d . . . . .
H31A H 0.2698 0.5873 0.6012 0.067 Uiso 1 1 calc GR . . . .
H31B H 0.2521 0.5015 0.5321 0.067 Uiso 1 1 calc GR . . . .
H31C H 0.3702 0.4919 0.5947 0.067 Uiso 1 1 calc GR . . . .
C32 C 0.23550(16) 0.29248(13) 0.58998(8) 0.0358(3) Uani 1 1 d . . . . .
H32A H 0.3230 0.2765 0.6040 0.054 Uiso 1 1 calc GR . . . .
H32B H 0.2091 0.2848 0.5388 0.054 Uiso 1 1 calc GR . . . .
H32C H 0.1890 0.2368 0.6102 0.054 Uiso 1 1 calc GR . . . .
C33 C 0.07239(17) 0.44356(16) 0.59874(9) 0.0452(4) Uani 1 1 d . . . . .
H33A H 0.0296 0.3895 0.6222 0.068 Uiso 1 1 calc GR . . . .
H33B H 0.0407 0.4327 0.5479 0.068 Uiso 1 1 calc GR . . . .
H33C H 0.0591 0.5238 0.6146 0.068 Uiso 1 1 calc GR . . . .
C34 C 0.21814(12) 0.37573(11) 0.74558(7) 0.0236(3) Uani 1 1 d . . . . .
C35 C 0.09173(12) 0.24733(12) 0.79242(8) 0.0268(3) Uani 1 1 d . . . . .
C36 C 0.01921(13) 0.14199(13) 0.77552(9) 0.0328(3) Uani 1 1 d . . . . .
H36 H -0.0029 0.1116 0.7282 0.039 Uiso 1 1 calc R . . . .
C37 C -0.02029(15) 0.08222(15) 0.82743(11) 0.0415(4) Uani 1 1 d . . . . .
H37 H -0.0672 0.0120 0.8147 0.050 Uiso 1 1 calc R . . . .
C38 C 0.00921(16) 0.12589(16) 0.89790(10) 0.0441(4) Uani 1 1 d . . . . .
H38 H -0.0166 0.0853 0.9329 0.053 Uiso 1 1 calc R . . . .
C39 C 0.07815(16) 0.23152(16) 0.91565(9) 0.0415(4) Uani 1 1 d . . . . .
H39 H 0.0971 0.2625 0.9629 0.050 Uiso 1 1 calc R . . . .
C40 C 0.11939(14) 0.29196(14) 0.86422(8) 0.0340(3) Uani 1 1 d . . . . .
H40 H 0.1657 0.3625 0.8774 0.038(5) Uiso 1 1 calc R . . . .
C41 C 0.70400(15) 0.42424(15) 0.77725(10) 0.0398(4) Uani 1 1 d . . . . .
C42 C 0.7093(2) 0.3382(2) 0.83562(11) 0.0570(5) Uani 1 1 d . . . . .
H42A H 0.7217 0.3820 0.8812 0.085 Uiso 1 1 calc GR . . . .
H42B H 0.7773 0.2853 0.8359 0.085 Uiso 1 1 calc GR . . . .
H42C H 0.6323 0.2930 0.8266 0.085 Uiso 1 1 calc GR . . . .
C43 C 0.82494(18) 0.4942(2) 0.78811(14) 0.0622(6) Uani 1 1 d . . . . .
H43A H 0.8145 0.5569 0.7559 0.093 Uiso 1 1 calc GR . . . .
H43B H 0.8892 0.4426 0.7789 0.093 Uiso 1 1 calc GR . . . .
H43C H 0.8481 0.5277 0.8365 0.093 Uiso 1 1 calc GR . . . .
C44 C 0.65668(16) 0.36287(15) 0.70111(10) 0.0394(4) Uani 1 1 d . . . . .
C45 C 0.69143(19) 0.23425(17) 0.69178(12) 0.0522(5) Uani 1 1 d . . . . .
H45A H 0.6597 0.1883 0.7245 0.078 Uiso 1 1 calc GR . . . .
H45B H 0.7807 0.2288 0.7013 0.078 Uiso 1 1 calc GR . . . .
H45C H 0.6559 0.2040 0.6436 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.6912(2) 0.43305(19) 0.64247(12) 0.0570(5) Uani 1 1 d . . . . .
H46A H 0.6452 0.4011 0.5965 0.086 Uiso 1 1 calc GR . . . .
H46B H 0.7791 0.4271 0.6449 0.086 Uiso 1 1 calc GR . . . .
H46C H 0.6710 0.5150 0.6492 0.086 Uiso 1 1 calc GR . . . .
B1 B 0.49796(15) 0.45966(13) 0.73667(9) 0.0264(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.9271(12) . ?
Cu1 C29 1.9430(13) . ?
S1 C29 1.8740(13) . ?
S1 C34 1.7856(13) . ?
O1 C41 1.4602(18) . ?
O1 B1 1.367(2) . ?
O2 C44 1.4502(19) . ?
O2 B1 1.3762(18) . ?
N1 C1 1.3374(16) . ?
N1 C2 1.4770(16) . ?
N1 C5 1.4438(16) . ?
N2 C1 1.3421(16) . ?
N2 C4 1.4806(16) . ?
N2 C17 1.4392(17) . ?
N3 C29 1.4944(17) . ?
N3 C30 1.4804(17) . ?
N3 C34 1.3454(18) . ?
N4 C34 1.2958(18) . ?
N4 C35 1.3884(18) . ?
C2 C3 1.514(2) . ?
C3 C4 1.510(2) . ?
C5 C6 1.3990(19) . ?
C5 C10 1.3996(19) . ?
C6 C7 1.393(2) . ?
C6 C11 1.519(2) . ?
C7 C8 1.381(3) . ?
C8 C9 1.380(2) . ?
C9 C10 1.393(2) . ?
C10 C14 1.5199(19) . ?
C11 C12 1.529(2) . ?
C11 C13 1.527(2) . ?
C14 C15 1.525(2) . ?
C14 C16 1.518(2) . ?
C17 C18 1.4036(19) . ?
C17 C22 1.403(2) . ?
C18 C19 1.394(2) . ?
C18 C23 1.519(2) . ?
C19 C20 1.376(2) . ?
C20 C21 1.381(2) . ?
C21 C22 1.393(2) . ?
C22 C26 1.520(2) . ?
C23 C24 1.526(2) . ?
C23 C25 1.530(2) . ?
C26 C27 1.524(2) . ?
C26 C28 1.532(2) . ?
C29 B1 1.555(2) . ?
C30 C31 1.526(2) . ?
C30 C32 1.532(2) . ?
C30 C33 1.531(2) . ?
C35 C36 1.404(2) . ?
C35 C40 1.405(2) . ?
C36 C37 1.384(2) . ?
C37 C38 1.379(3) . ?
C38 C39 1.388(3) . ?
C39 C40 1.390(2) . ?
C41 C42 1.520(3) . ?
C41 C43 1.507(3) . ?
C41 C44 1.555(2) . ?
C44 C45 1.513(2) . ?
C44 C46 1.531(3) . ?

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
C1 Cu1 C29 176.24(5) . . ?
C34 S1 C29 74.77(6) . . ?
B1 O1 C41 106.79(12) . . ?
B1 O2 C44 107.37(12) . . ?
C1 N1 C2 124.24(11) . . ?
C1 N1 C5 118.63(10) . . ?
C5 N1 C2 117.09(10) . . ?
C1 N2 C4 125.26(11) . . ?
C1 N2 C17 119.32(10) . . ?
C17 N2 C4 115.41(10) . . ?
C30 N3 C29 129.29(11) . . ?
C34 N3 C29 102.91(10) . . ?
C34 N3 C30 127.75(12) . . ?
C34 N4 C35 122.39(12) . . ?
N1 C1 Cu1 119.40(9) . . ?
N1 C1 N2 117.26(11) . . ?
N2 C1 Cu1 123.32(9) . . ?
N1 C2 C3 109.28(11) . . ?
C4 C3 C2 109.54(11) . . ?
N2 C4 C3 110.39(11) . . ?
C6 C5 N1 118.30(12) . . ?
C6 C5 C10 122.63(12) . . ?
C10 C5 N1 119.05(11) . . ?
C5 C6 C11 121.71(13) . . ?
C7 C6 C5 117.63(14) . . ?
C7 C6 C11 120.65(13) . . ?
C8 C7 C6 120.81(15) . . ?
C9 C8 C7 120.42(15) . . ?
C8 C9 C10 121.16(15) . . ?
C5 C10 C14 122.22(12) . . ?
C9 C10 C5 117.31(13) . . ?
C9 C10 C14 120.46(13) . . ?
C6 C11 C12 111.43(14) . . ?
C6 C11 C13 111.50(14) . . ?
C13 C11 C12 110.88(14) . . ?
C10 C14 C15 111.95(13) . . ?
C16 C14 C10 111.79(13) . . ?
C16 C14 C15 110.01(14) . . ?
C18 C17 N2 119.21(12) . . ?
C22 C17 N2 118.79(12) . . ?
C22 C17 C18 121.92(13) . . ?
C17 C18 C23 121.97(13) . . ?
C19 C18 C17 117.65(14) . . ?
C19 C18 C23 120.37(13) . . ?
C20 C19 C18 121.27(14) . . ?
C19 C20 C21 120.26(14) . . ?
C20 C21 C22 121.03(15) . . ?
C17 C22 C26 122.64(13) . . ?
C21 C22 C17 117.85(13) . . ?
C21 C22 C26 119.50(13) . . ?
C18 C23 C24 111.08(14) . . ?
C18 C23 C25 111.69(14) . . ?
C24 C23 C25 109.95(14) . . ?
C22 C26 C27 111.51(13) . . ?
C22 C26 C28 110.23(14) . . ?
C27 C26 C28 111.02(15) . . ?
S1 C29 Cu1 108.42(6) . . ?
N3 C29 Cu1 118.51(9) . . ?
N3 C29 S1 86.96(8) . . ?
N3 C29 B1 114.97(11) . . ?
B1 C29 Cu1 117.58(9) . . ?
B1 C29 S1 104.09(9) . . ?
N3 C30 C31 108.49(12) . . ?
N3 C30 C32 109.31(11) . . ?
N3 C30 C33 109.07(13) . . ?
C31 C30 C32 109.68(14) . . ?
C31 C30 C33 110.15(14) . . ?
C33 C30 C32 110.11(13) . . ?
N3 C34 S1 95.37(9) . . ?
N4 C34 S1 136.78(11) . . ?
N4 C34 N3 127.84(12) . . ?
N4 C35 C36 116.44(13) . . ?
N4 C35 C40 126.44(13) . . ?
C36 C35 C40 117.10(14) . . ?
C37 C36 C35 121.73(16) . . ?
C38 C37 C36 120.60(16) . . ?
C37 C38 C39 118.74(15) . . ?
C38 C39 C40 121.29(17) . . ?
C39 C40 C35 120.51(15) . . ?
O1 C41 C42 106.82(14) . . ?
O1 C41 C43 108.88(14) . . ?
O1 C41 C44 102.13(12) . . ?
C42 C41 C44 112.28(15) . . ?
C43 C41 C42 111.12(17) . . ?
C43 C41 C44 114.87(16) . . ?
O2 C44 C41 102.33(12) . . ?
O2 C44 C45 108.68(14) . . ?
O2 C44 C46 106.55(15) . . ?
C45 C44 C41 115.95(15) . . ?
C45 C44 C46 109.60(15) . . ?
C46 C44 C41 113.00(16) . . ?
O1 B1 O2 112.69(13) . . ?
O1 B1 C29 121.79(13) . . ?
O2 B1 C29 125.51(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33A N4 0.96 2.50 3.137(2) 124.2 .
C40 H40 S1 0.93 2.52 3.1674(16) 127.0 .

####################################################################### 
# 
# 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_e21djl03-cpd8
_database_code_depnum_ccdc_archive 'CCDC 2099333'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H73 B Cu N5 O2'
_chemical_formula_sum            'C45 H73 B Cu N5 O2'
_chemical_formula_weight         790.43
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4621(5)
_cell_length_b                   17.3090(7)
_cell_length_c                   22.5662(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.118(4)
_cell_angle_gamma                90
_cell_volume                     4477.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8736
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.2640
_cell_measurement_theta_min      3.4400
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.395
_exptl_crystal_size_min          0.209
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42619
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.158
_diffrn_reflns_theta_min         2.949
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7174
_reflns_number_total             11558
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         11558
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1243P)²+5.2203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2552
_refine_special_details          
;
While the crystal structure determination is unambiguous, the esd 
associated with the c axis, the residuals and the ADPs are indicative 
of the fact that the sample itself was not of optimal quality. 
A beta angle of 90.118(4)o led to considerable scrutiny of the 
raw data frames, but this did not afford compelling evidence 
for twinning at a credible level. In particular, a parallel 
integration as a twin followed by a subsequent solution and 
refinement with said data did not yield any improvement in 
the model and suggested that <5% of the diffraction arose 
from a putative second component. The isopropyl group based 
on C34 was treated for disorder in a 60:40 ratio, with the 
inclusion of distance and ADP restraints to assist convergence 
to a chemically sensible model.
;
_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
 C35-C34 \\sim C36-C34 \\sim C39-C37 \\sim C38-C37
 with sigma of 0.005
 N4-C34 \\sim N4-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.02
 N4-C35 \\sim N4-C35A
 with sigma of 0.04
 N4-C36 \\sim N4-C36A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.04
 C35-C36 \\sim C36A-C35A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36 \\sim C34A \\sim C36A \\sim C35A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C34(0.6) H34(0.6) C35(0.6) H35A(0.6) H35B(0.6) H35C(0.6) C36(0.6)
 H36A(0.6) H36B(0.6) H36C(0.6) C34A(0.4) H34A(0.4) C36A(0.4) H36D(0.4)
 H36E(0.4) H36F(0.4) C35A(0.4) H35D(0.4) H35E(0.4) H35F(0.4)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C31(H31), C34(H34), C37(H37),
 C34A(H34A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C36A(H36D,H36E,H36F), C35A(H35D,H35E,H35F)
;
_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 0.34342(4) 0.43823(3) 0.31320(2) 0.03759(16) Uani 1 1 d . . . . .
O1 O 0.5102(3) 0.24026(18) 0.30429(15) 0.0597(8) Uani 1 1 d . . . . .
O2 O 0.6092(3) 0.3313(2) 0.36011(16) 0.0629(9) Uani 1 1 d . . . . .
N1 N 0.2800(3) 0.54706(18) 0.21858(15) 0.0406(7) Uani 1 1 d . . . . .
N2 N 0.2704(3) 0.59618(19) 0.31249(15) 0.0450(8) Uani 1 1 d . . . . .
N3 N 0.3169(3) 0.3172(2) 0.39889(16) 0.0484(8) Uani 1 1 d . . . . .
N4 N 0.4740(4) 0.2376(2) 0.4111(2) 0.0662(11) Uani 1 1 d D . . . .
N5 N 0.2942(4) 0.2222(2) 0.47107(18) 0.0621(10) Uani 1 1 d . . . . .
C1 C 0.2953(3) 0.5360(2) 0.27712(17) 0.0388(8) Uani 1 1 d . . . . .
C2 C 0.2333(4) 0.6192(2) 0.1929(2) 0.0521(10) Uani 1 1 d . . . . .
H2A H 0.1470 0.6174 0.1924 0.063 Uiso 1 1 calc R . . . .
H2B H 0.2608 0.6249 0.1516 0.063 Uiso 1 1 calc R . . . .
C3 C 0.2736(4) 0.6870(3) 0.2291(2) 0.0568(11) Uani 1 1 d . . . . .
H3A H 0.3594 0.6922 0.2263 0.068 Uiso 1 1 calc R . . . .
H3B H 0.2375 0.7351 0.2139 0.068 Uiso 1 1 calc R . . . .
C4 C 0.2391(5) 0.6746(2) 0.2920(2) 0.0593(12) Uani 1 1 d . . . . .
H4A H 0.2786 0.7133 0.3173 0.071 Uiso 1 1 calc R . . . .
H4B H 0.1539 0.6820 0.2959 0.071 Uiso 1 1 calc R . . . .
C5 C 0.3002(4) 0.4855(2) 0.17759(18) 0.0460(9) Uani 1 1 d . . . . .
C6 C 0.2136(4) 0.4300(2) 0.1696(2) 0.0542(11) Uani 1 1 d . . . . .
C7 C 0.2369(5) 0.3710(3) 0.1286(3) 0.0716(15) Uani 1 1 d . . . . .
H7 H 0.1816 0.3307 0.1231 0.086 Uiso 1 1 calc R . . . .
C8 C 0.3384(6) 0.3706(4) 0.0965(2) 0.0772(16) Uani 1 1 d . . . . .
H8 H 0.3528 0.3298 0.0693 0.093 Uiso 1 1 calc R . . . .
C9 C 0.4193(5) 0.4282(3) 0.1033(2) 0.0713(14) Uani 1 1 d . . . . .
H9 H 0.4882 0.4274 0.0799 0.086 Uiso 1 1 calc R . . . .
C10 C 0.4024(4) 0.4868(3) 0.1431(2) 0.0550(11) Uani 1 1 d . . . . .
C11 C 0.0972(4) 0.4338(3) 0.2008(3) 0.0661(13) Uani 1 1 d . . . . .
H11 H 0.0927 0.4844 0.2220 0.079 Uiso 1 1 calc R . . . .
C12 C -0.0050(5) 0.4297(4) 0.1575(4) 0.099(2) Uani 1 1 d . . . . .
H12A H 0.0027 0.4707 0.1279 0.149 Uiso 1 1 calc GR . . . .
H12B H -0.0783 0.4364 0.1792 0.149 Uiso 1 1 calc GR . . . .
H12C H -0.0050 0.3793 0.1377 0.149 Uiso 1 1 calc GR . . . .
C13 C 0.0843(5) 0.3693(3) 0.2469(3) 0.0754(15) Uani 1 1 d . . . . .
H13A H 0.0849 0.3190 0.2270 0.113 Uiso 1 1 calc GR . . . .
H13B H 0.0104 0.3758 0.2681 0.113 Uiso 1 1 calc GR . . . .
H13C H 0.1492 0.3720 0.2752 0.113 Uiso 1 1 calc GR . . . .
C14 C 0.4911(5) 0.5517(3) 0.1482(3) 0.0712(14) Uani 1 1 d . . . . .
H14 H 0.4482 0.5977 0.1638 0.085 Uiso 1 1 calc R . . . .
C15 C 0.5442(8) 0.5763(6) 0.0893(3) 0.126(3) Uani 1 1 d . . . . .
H15A H 0.5856 0.5324 0.0716 0.189 Uiso 1 1 calc GR . . . .
H15B H 0.5990 0.6189 0.0959 0.189 Uiso 1 1 calc GR . . . .
H15C H 0.4820 0.5933 0.0624 0.189 Uiso 1 1 calc GR . . . .
C16 C 0.5859(8) 0.5333(6) 0.1931(5) 0.146(4) Uani 1 1 d . . . . .
H16A H 0.5501 0.5197 0.2311 0.219 Uiso 1 1 calc GR . . . .
H16B H 0.6363 0.5785 0.1984 0.219 Uiso 1 1 calc GR . . . .
H16C H 0.6326 0.4897 0.1788 0.219 Uiso 1 1 calc GR . . . .
C17 C 0.2825(4) 0.5901(2) 0.3758(2) 0.0509(10) Uani 1 1 d . . . . .
C18 C 0.1807(5) 0.5890(3) 0.4110(2) 0.0575(11) Uani 1 1 d . . . . .
C19 C 0.1952(6) 0.5902(3) 0.4727(2) 0.0742(16) Uani 1 1 d . . . . .
H19 H 0.1282 0.5900 0.4974 0.089 Uiso 1 1 calc R . . . .
C20 C 0.3020(8) 0.5916(3) 0.4977(3) 0.087(2) Uani 1 1 d . . . . .
H20 H 0.3090 0.5928 0.5397 0.104 Uiso 1 1 calc R . . . .
C21 C 0.4014(6) 0.5915(3) 0.4633(3) 0.0775(16) Uani 1 1 d . . . . .
H21 H 0.4760 0.5909 0.4818 0.093 Uiso 1 1 calc R . . . .
C22 C 0.3932(5) 0.5922(3) 0.4012(2) 0.0599(12) Uani 1 1 d . . . . .
C23 C 0.0600(5) 0.5891(3) 0.3846(3) 0.0687(14) Uani 1 1 d . . . . .
H23 H 0.0677 0.5915 0.3405 0.082 Uiso 1 1 calc R . . . .
C24 C -0.0064(6) 0.6631(4) 0.4055(3) 0.095(2) Uani 1 1 d . . . . .
H24A H 0.0037 0.6694 0.4484 0.143 Uiso 1 1 calc GR . . . .
H24B H -0.0896 0.6578 0.3963 0.143 Uiso 1 1 calc GR . . . .
H24C H 0.0251 0.7084 0.3851 0.143 Uiso 1 1 calc GR . . . .
C25 C -0.0086(5) 0.5175(3) 0.4001(3) 0.0804(16) Uani 1 1 d . . . . .
H25A H 0.0310 0.4719 0.3841 0.121 Uiso 1 1 calc GR . . . .
H25B H -0.0871 0.5213 0.3830 0.121 Uiso 1 1 calc GR . . . .
H25C H -0.0143 0.5129 0.4433 0.121 Uiso 1 1 calc GR . . . .
C26 C 0.5021(5) 0.6001(3) 0.3646(3) 0.0716(14) Uani 1 1 d . . . . .
H26 H 0.4805 0.5927 0.3220 0.086 Uiso 1 1 calc R . . . .
C27 C 0.5501(7) 0.6834(4) 0.3723(5) 0.138(4) Uani 1 1 d . . . . .
H27A H 0.4936 0.7205 0.3564 0.206 Uiso 1 1 calc GR . . . .
H27B H 0.6241 0.6884 0.3510 0.206 Uiso 1 1 calc GR . . . .
H27C H 0.5628 0.6938 0.4145 0.206 Uiso 1 1 calc GR . . . .
C28 C 0.5978(6) 0.5434(4) 0.3798(4) 0.104(2) Uani 1 1 d . . . . .
H28A H 0.6255 0.5531 0.4202 0.156 Uiso 1 1 calc GR . . . .
H28B H 0.6626 0.5497 0.3519 0.156 Uiso 1 1 calc GR . . . .
H28C H 0.5674 0.4906 0.3770 0.156 Uiso 1 1 calc GR . . . .
C29 C 0.3853(3) 0.3449(2) 0.35596(18) 0.0424(9) Uani 1 1 d . . . . .
C30 C 0.3648(4) 0.2502(3) 0.4326(2) 0.0540(11) Uani 1 1 d . . . . .
C31 C 0.2047(4) 0.3521(3) 0.4169(2) 0.0540(11) Uani 1 1 d . . . . .
H31 H 0.1911 0.3959 0.3888 0.065 Uiso 1 1 calc R . . . .
C32 C 0.2143(5) 0.3882(3) 0.4775(2) 0.0664(13) Uani 1 1 d . . . . .
H32A H 0.2223 0.3474 0.5074 0.100 Uiso 1 1 calc GR . . . .
H32B H 0.1439 0.4185 0.4856 0.100 Uiso 1 1 calc GR . . . .
H32C H 0.2828 0.4220 0.4789 0.100 Uiso 1 1 calc GR . . . .
C33 C 0.1006(4) 0.2988(3) 0.4096(2) 0.0675(13) Uani 1 1 d . . . . .
H33A H 0.1040 0.2738 0.3707 0.101 Uiso 1 1 calc GR . . . .
H33B H 0.0284 0.3289 0.4127 0.101 Uiso 1 1 calc GR . . . .
H33C H 0.1022 0.2593 0.4407 0.101 Uiso 1 1 calc GR . . . .
C34 C 0.5477(10) 0.1724(6) 0.4335(5) 0.079(2) Uani 0.6 1 d D U P A 1
H34 H 0.4979 0.1407 0.4605 0.094 Uiso 0.6 1 calc R . P A 1
C35 C 0.5951(10) 0.1191(6) 0.3867(4) 0.078(2) Uani 0.6 1 d D U P A 1
H35A H 0.5302 0.0952 0.3650 0.117 Uiso 0.6 1 calc GR . P A 1
H35B H 0.6423 0.0787 0.4055 0.117 Uiso 0.6 1 calc GR . P A 1
H35C H 0.6437 0.1486 0.3591 0.117 Uiso 0.6 1 calc GR . P A 1
C36 C 0.6446(9) 0.2062(6) 0.4703(5) 0.084(2) Uani 0.6 1 d D U P A 1
H36A H 0.7043 0.2280 0.4442 0.126 Uiso 0.6 1 calc GR . P A 1
H36B H 0.6794 0.1656 0.4949 0.126 Uiso 0.6 1 calc GR . P A 1
H36C H 0.6133 0.2470 0.4958 0.126 Uiso 0.6 1 calc GR . P A 1
C37 C 0.3165(5) 0.1550(3) 0.5092(2) 0.0778(16) Uani 1 1 d D . . . .
H37 H 0.4009 0.1536 0.5205 0.093 Uiso 1 1 calc R . . . .
C38 C 0.2831(11) 0.0800(4) 0.4798(4) 0.151(4) Uani 1 1 d D . . . .
H38A H 0.1979 0.0760 0.4778 0.226 Uiso 1 1 calc GR . . . .
H38B H 0.3144 0.0367 0.5028 0.226 Uiso 1 1 calc GR . . . .
H38C H 0.3153 0.0787 0.4396 0.226 Uiso 1 1 calc GR . . . .
C39 C 0.2434(7) 0.1668(4) 0.5638(3) 0.103(2) Uani 1 1 d D . . . .
H39A H 0.2727 0.2114 0.5860 0.155 Uiso 1 1 calc GR . . . .
H39B H 0.2477 0.1205 0.5888 0.155 Uiso 1 1 calc GR . . . .
H39C H 0.1621 0.1759 0.5522 0.155 Uiso 1 1 calc GR . . . .
C40 C 0.5993(4) 0.2728(4) 0.2672(3) 0.0722(15) Uani 1 1 d . . . . .
C41 C 0.5416(5) 0.3268(4) 0.2223(3) 0.0756(15) Uani 1 1 d . . . . .
H41A H 0.4781 0.2994 0.2021 0.113 Uiso 1 1 calc GR . . . .
H41B H 0.5995 0.3435 0.1931 0.113 Uiso 1 1 calc GR . . . .
H41C H 0.5101 0.3720 0.2429 0.113 Uiso 1 1 calc GR . . . .
C42 C 0.6558(7) 0.2045(5) 0.2332(3) 0.116(3) Uani 1 1 d . . . . .
H42A H 0.6806 0.1648 0.2615 0.175 Uiso 1 1 calc GR . . . .
H42B H 0.7236 0.2232 0.2111 0.175 Uiso 1 1 calc GR . . . .
H42C H 0.5987 0.1825 0.2056 0.175 Uiso 1 1 calc GR . . . .
C43 C 0.6822(4) 0.3137(4) 0.3111(3) 0.0727(15) Uani 1 1 d . . . . .
C44 C 0.7299(6) 0.3902(5) 0.2865(4) 0.116(3) Uani 1 1 d . . . . .
H44A H 0.6647 0.4245 0.2766 0.174 Uiso 1 1 calc GR . . . .
H44B H 0.7758 0.3800 0.2508 0.174 Uiso 1 1 calc GR . . . .
H44C H 0.7795 0.4149 0.3164 0.174 Uiso 1 1 calc GR . . . .
C45 C 0.7874(5) 0.2679(5) 0.3329(4) 0.119(3) Uani 1 1 d . . . . .
H45A H 0.8210 0.2936 0.3677 0.179 Uiso 1 1 calc GR . . . .
H45B H 0.8460 0.2653 0.3014 0.179 Uiso 1 1 calc GR . . . .
H45C H 0.7629 0.2155 0.3436 0.179 Uiso 1 1 calc GR . . . .
B1 B 0.5010(4) 0.2892(3) 0.3560(2) 0.0535(12) Uani 1 1 d . . . . .
C34A C 0.564(2) 0.1917(10) 0.4423(9) 0.083(3) Uani 0.4 1 d D U P A 2
H34A H 0.6372 0.2120 0.4243 0.100 Uiso 0.4 1 calc R . P A 2
C36A C 0.5656(17) 0.1100(9) 0.4231(7) 0.089(3) Uani 0.4 1 d D U P A 2
H36D H 0.4856 0.0902 0.4211 0.134 Uiso 0.4 1 calc GR . P A 2
H36E H 0.6106 0.0794 0.4517 0.134 Uiso 0.4 1 calc GR . P A 2
H36F H 0.6020 0.1063 0.3840 0.134 Uiso 0.4 1 calc GR . P A 2
C35A C 0.5856(16) 0.2037(10) 0.5060(7) 0.093(3) Uani 0.4 1 d D U P A 2
H35D H 0.6483 0.2416 0.5111 0.139 Uiso 0.4 1 calc GR . P A 2
H35E H 0.6087 0.1546 0.5243 0.139 Uiso 0.4 1 calc GR . P A 2
H35F H 0.5144 0.2228 0.5250 0.139 Uiso 0.4 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.957(4) . ?
Cu1 C29 1.941(4) . ?
O1 C40 1.437(6) . ?
O1 B1 1.445(6) . ?
O2 C43 1.421(6) . ?
O2 B1 1.441(6) . ?
N1 C1 1.346(5) . ?
N1 C2 1.477(5) . ?
N1 C5 1.431(5) . ?
N2 C1 1.343(5) . ?
N2 C4 1.477(5) . ?
N2 C17 1.438(5) . ?
N3 C29 1.336(5) . ?
N3 C30 1.492(6) . ?
N3 C31 1.478(5) . ?
N4 C30 1.361(6) . ?
N4 C34 1.497(9) . ?
N4 B1 1.563(7) . ?
N4 C34A 1.477(13) . ?
N5 C30 1.283(6) . ?
N5 C37 1.469(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.501(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.489(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.392(6) . ?
C5 C10 1.408(6) . ?
C6 C7 1.404(7) . ?
C6 C11 1.511(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(7) . ?
C10 C14 1.520(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.524(8) . ?
C11 C13 1.534(8) . ?
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 H14 1.0000 . ?
C14 C15 1.524(8) . ?
C14 C16 1.518(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.413(7) . ?
C17 C22 1.392(7) . ?
C18 C19 1.403(7) . ?
C18 C23 1.504(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.347(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(8) . ?
C22 C26 1.505(8) . ?
C23 H23 1.0000 . ?
C23 C24 1.563(8) . ?
C23 C25 1.510(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.553(8) . ?
C26 C28 1.511(8) . ?
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 B1 1.640(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.508(7) . ?
C31 C33 1.517(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.505(6) . ?
C34 C36 1.504(6) . ?
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 H37 1.0000 . ?
C37 C38 1.507(6) . ?
C37 C39 1.505(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.528(8) . ?
C40 C42 1.550(8) . ?
C40 C43 1.543(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.537(9) . ?
C43 C45 1.523(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C36A 1.479(16) . ?
C34A C35A 1.473(16) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 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
C29 Cu1 C1 174.61(16) . . ?
C40 O1 B1 107.1(4) . . ?
C43 O2 B1 110.4(4) . . ?
C1 N1 C2 123.5(3) . . ?
C1 N1 C5 120.5(3) . . ?
C5 N1 C2 115.8(3) . . ?
C1 N2 C4 125.3(3) . . ?
C1 N2 C17 120.9(3) . . ?
C17 N2 C4 113.7(3) . . ?
C29 N3 C30 115.7(4) . . ?
C29 N3 C31 124.4(4) . . ?
C31 N3 C30 119.8(4) . . ?
C30 N4 C34 121.2(7) . . ?
C30 N4 B1 112.2(4) . . ?
C30 N4 C34A 123.7(11) . . ?
C34 N4 B1 126.0(7) . . ?
C34A N4 B1 123.3(11) . . ?
C30 N5 C37 125.9(4) . . ?
N1 C1 Cu1 124.5(3) . . ?
N2 C1 Cu1 118.9(3) . . ?
N2 C1 N1 116.5(3) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 109.6(3) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 108.9(4) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
N2 C4 C3 111.5(4) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 N1 118.8(4) . . ?
C6 C5 C10 122.3(4) . . ?
C10 C5 N1 118.7(4) . . ?
C5 C6 C7 116.8(5) . . ?
C5 C6 C11 122.7(4) . . ?
C7 C6 C11 120.5(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(5) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 121.9(4) . . ?
C9 C10 C5 118.0(5) . . ?
C9 C10 C14 120.1(5) . . ?
C6 C11 H11 107.9 . . ?
C6 C11 C12 112.2(5) . . ?
C6 C11 C13 111.8(4) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 109.0(4) . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 106.5 . . ?
C10 C14 C15 114.1(5) . . ?
C15 C14 H14 106.5 . . ?
C16 C14 C10 111.9(5) . . ?
C16 C14 H14 106.5 . . ?
C16 C14 C15 110.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.8(4) . . ?
C22 C17 N2 119.6(4) . . ?
C22 C17 C18 121.5(4) . . ?
C17 C18 C23 122.5(4) . . ?
C19 C18 C17 117.5(5) . . ?
C19 C18 C23 120.0(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.5(6) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(6) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 118.1(5) . . ?
C17 C22 C26 122.2(5) . . ?
C21 C22 C26 119.7(5) . . ?
C18 C23 H23 108.1 . . ?
C18 C23 C24 109.2(5) . . ?
C18 C23 C25 112.7(5) . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C25 C23 C24 110.4(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.3 . . ?
C22 C26 C27 108.4(5) . . ?
C22 C26 C28 114.8(5) . . ?
C27 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
C28 C26 C27 108.7(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 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 . . ?
N3 C29 Cu1 120.9(3) . . ?
N3 C29 B1 105.4(4) . . ?
B1 C29 Cu1 133.5(3) . . ?
N4 C30 N3 106.2(4) . . ?
N5 C30 N3 114.0(4) . . ?
N5 C30 N4 139.8(5) . . ?
N3 C31 H31 105.7 . . ?
N3 C31 C32 110.9(4) . . ?
N3 C31 C33 114.0(4) . . ?
C32 C31 H31 105.7 . . ?
C32 C31 C33 113.9(4) . . ?
C33 C31 H31 105.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34 107.4 . . ?
N4 C34 C35 115.4(8) . . ?
N4 C34 C36 108.0(7) . . ?
C35 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C36 C34 C35 111.0(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37 109.6 . . ?
N5 C37 C38 112.3(5) . . ?
N5 C37 C39 106.0(5) . . ?
C38 C37 H37 109.6 . . ?
C39 C37 H37 109.6 . . ?
C39 C37 C38 109.7(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C41 108.5(4) . . ?
O1 C40 C42 106.7(5) . . ?
O1 C40 C43 104.1(4) . . ?
C41 C40 C42 108.6(5) . . ?
C41 C40 C43 114.2(5) . . ?
C43 C40 C42 114.2(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 C40 103.7(4) . . ?
O2 C43 C44 107.8(5) . . ?
O2 C43 C45 109.1(5) . . ?
C44 C43 C40 112.5(5) . . ?
C45 C43 C40 117.0(6) . . ?
C45 C43 C44 106.4(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 B1 N4 108.8(4) . . ?
O1 B1 C29 113.9(4) . . ?
O2 B1 O1 106.6(4) . . ?
O2 B1 N4 114.1(4) . . ?
O2 B1 C29 113.5(4) . . ?
N4 B1 C29 100.0(4) . . ?
N4 C34A H34A 101.8 . . ?
N4 C34A C36A 112.7(12) . . ?
C36A C34A H34A 101.8 . . ?
C35A C34A N4 120.5(14) . . ?
C35A C34A H34A 101.8 . . ?
C35A C34A C36A 114.7(15) . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

#===end


####################################################################### 
# 
# 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_s20djl01-cpd2
_database_code_depnum_ccdc_archive 'CCDC 2099328'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H52 B Cu N2 O3'
_chemical_formula_sum            'C34 H52 B Cu N2 O3'
_chemical_formula_weight         611.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.13010(10)
_cell_length_b                   17.33930(10)
_cell_length_c                   15.07540(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.7840(10)
_cell_angle_gamma                90
_cell_volume                     3382.25(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17482
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8990
_cell_measurement_theta_min      2.9630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.209
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25199
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.038
_diffrn_reflns_theta_min         3.918
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6429
_reflns_number_total             6726
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.085
_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)+(0.0507P)²+1.8088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          
;
Some disorder modelling was needed in this structure. In particular, the isopropyl 
group based on C23 plus the 
Bpin oxygens and methyl groups were each refined as 2 components, in a 
75:25 ratio. Distance and ADP restraints were employed in disordered 
regions, to assist convergence. 
;
_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
 C24A-C23A \\sim C24-C23 \\sim C25A-C23A \\sim C25-C23
 with sigma of 0.005
 C23A-C18 \\sim C23-C18
 with sigma of 0.005
 C31A-C29 \\sim C31-C29 \\sim C32A-C29 \\sim C32-C29 \\sim C34-C30 \\sim
C34A-C30 \\sim C33A-C30 \\sim C33-
 C30
 with sigma of 0.005
 C33-C34 \\sim C33A-C34A \\sim C31-C32 \\sim C31A-C32A
 with sigma of 0.01
 O2-B1 \\sim O2A-B1 \\sim O3A-B1 \\sim O3-B1
 with sigma of 0.005
 O2-C29 \\sim O2A-C29 \\sim O3A-C30 \\sim O3-C30
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C25 \\sim C23A \\sim C24A \\sim C25A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
O2 \\sim O2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C33 \\sim C34 \\sim C33A \\sim C34A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
O3 \\sim O3A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
C31 \\sim C32 \\sim C31A \\sim C32A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(C23A) = Uanis(C23)
4. Others
 Fixed Sof: O2(0.75) O3(0.75) C23(0.75) H23(0.75) C24(0.75) H24A(0.75)
 H24B(0.75) H24C(0.75) C25(0.75) H25A(0.75) H25B(0.75) H25C(0.75) C31(0.75)
 H31A(0.75) H31B(0.75) H31C(0.75) C32(0.75) H32A(0.75) H32B(0.75) H32C(0.75)
 C33(0.75) H33A(0.75) H33B(0.75) H33C(0.75) C34(0.75) H34A(0.75) H34B(0.75)
 H34C(0.75) O2A(0.25) O3A(0.25) C23A(0.25) H23A(0.25) C24A(0.25) H24D(0.25)
 H24E(0.25) H24F(0.25) C25A(0.25) H25D(0.25) H25E(0.25) H25F(0.25) C31A(0.25)
 H31D(0.25) H31E(0.25) H31F(0.25) C32A(0.25) H32D(0.25) H32E(0.25) H32F(0.25)
 C33A(0.25) H33D(0.25) H33E(0.25) H33F(0.25) C34A(0.25) H34D(0.25) H34E(0.25)
 H34F(0.25)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C26(H26), C23(H23), C23A(H23A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C31A(H31D,
 H31E,H31F), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F)
;
_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 0.65388(2) 0.45501(2) 0.22352(2) 0.02648(8) Uani 1 1 d . . . . .
O1 O 0.59196(10) 0.36010(7) 0.20906(8) 0.0386(3) Uani 1 1 d . . . . .
N1 N 0.81925(10) 0.54619(7) 0.30323(8) 0.0241(3) Uani 1 1 d . . . . .
N2 N 0.68891(9) 0.61786(7) 0.22261(9) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.72641(11) 0.54825(8) 0.24947(9) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.87960(12) 0.61446(9) 0.33952(11) 0.0287(3) Uani 1 1 d . . . . .
H2A H 0.9309 0.6263 0.3022 0.034 Uiso 1 1 calc R . . . .
H2B H 0.9154 0.6036 0.3999 0.034 Uiso 1 1 calc R . . . .
C3 C 0.80847(12) 0.68298(9) 0.34143(11) 0.0312(3) Uani 1 1 d . . . . .
H3A H 0.7653 0.6752 0.3869 0.037 Uiso 1 1 calc R . . . .
H3B H 0.8490 0.7294 0.3564 0.037 Uiso 1 1 calc R . . . .
C4 C 0.74165(12) 0.69165(9) 0.25007(11) 0.0306(3) Uani 1 1 d . . . . .
H4A H 0.6907 0.7318 0.2523 0.037 Uiso 1 1 calc R . . . .
H4B H 0.7841 0.7066 0.2062 0.037 Uiso 1 1 calc R . . . .
C5 C 0.86570(11) 0.47262(8) 0.33019(10) 0.0247(3) Uani 1 1 d . . . . .
C6 C 0.85543(12) 0.44275(8) 0.41472(10) 0.0272(3) Uani 1 1 d . . . . .
C7 C 0.90560(13) 0.37388(9) 0.44182(11) 0.0341(3) Uani 1 1 d . . . . .
H7 H 0.8999 0.3531 0.4977 0.041 Uiso 1 1 calc R . . . .
C8 C 0.96380(14) 0.33571(9) 0.38715(12) 0.0379(4) Uani 1 1 d . . . . .
H8 H 0.9970 0.2898 0.4064 0.045 Uiso 1 1 calc R . . . .
C9 C 0.97247(13) 0.36586(10) 0.30421(12) 0.0364(4) Uani 1 1 d . . . . .
H9 H 1.0116 0.3397 0.2679 0.044 Uiso 1 1 calc R . . . .
C10 C 0.92397(12) 0.43477(9) 0.27341(10) 0.0298(3) Uani 1 1 d . . . . .
C11 C 0.78795(12) 0.48144(10) 0.47410(10) 0.0309(3) Uani 1 1 d . . . . .
H11 H 0.7701 0.5329 0.4495 0.037 Uiso 1 1 calc R . . . .
C12 C 0.68763(17) 0.43623(16) 0.47066(16) 0.0595(6) Uani 1 1 d . . . . .
H12A H 0.6548 0.4301 0.4091 0.089 Uiso 1 1 calc GR . . . .
H12B H 0.6423 0.4638 0.5032 0.089 Uiso 1 1 calc GR . . . .
H12C H 0.7027 0.3864 0.4975 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.84298(16) 0.49119(13) 0.57048(13) 0.0484(5) Uani 1 1 d . . . . .
H13A H 0.8568 0.4414 0.5977 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.8000 0.5203 0.6038 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.9069 0.5181 0.5709 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.93338(15) 0.46462(11) 0.18045(12) 0.0399(4) Uani 1 1 d . . . . .
H14 H 0.9075 0.5177 0.1754 0.048 Uiso 1 1 calc R . . . .
C15 C 0.86648(19) 0.41633(17) 0.10796(14) 0.0643(7) Uani 1 1 d . . . . .
H15A H 0.8927 0.3646 0.1096 0.096 Uiso 1 1 calc GR . . . .
H15B H 0.8683 0.4384 0.0499 0.096 Uiso 1 1 calc GR . . . .
H15C H 0.7966 0.4157 0.1189 0.096 Uiso 1 1 calc GR . . . .
C16 C 1.04498(17) 0.46538(13) 0.16432(16) 0.0531(5) Uani 1 1 d . . . . .
H16A H 1.0874 0.4927 0.2123 0.080 Uiso 1 1 calc GR . . . .
H16B H 1.0483 0.4905 0.1082 0.080 Uiso 1 1 calc GR . . . .
H16C H 1.0695 0.4134 0.1623 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.59246(12) 0.62409(8) 0.16103(11) 0.0306(3) Uani 1 1 d . . . . .
C18 C 0.50080(13) 0.63107(11) 0.19598(15) 0.0447(5) Uani 1 1 d D . . . .
C19 C 0.40949(15) 0.64248(12) 0.13521(19) 0.0591(6) Uani 1 1 d . . . . .
H19 H 0.3476 0.6471 0.1569 0.071 Uiso 1 1 calc R . . . .
C20 C 0.40852(16) 0.64709(12) 0.04462(18) 0.0594(6) Uani 1 1 d . . . . .
H20 H 0.3466 0.6557 0.0057 0.071 Uiso 1 1 calc R . . . .
C21 C 0.49934(18) 0.63891(10) 0.01073(14) 0.0526(5) Uani 1 1 d . . . . .
H21 H 0.4978 0.6411 -0.0511 0.063 Uiso 1 1 calc R . . . .
C22 C 0.59395(14) 0.62735(9) 0.06835(12) 0.0362(4) Uani 1 1 d . . . . .
C26 C 0.69201(17) 0.61937(10) 0.02952(12) 0.0427(4) Uani 1 1 d . . . . .
H26 H 0.7485 0.6063 0.0785 0.051 Uiso 1 1 calc R . . . .
C27 C 0.6818(3) 0.55432(13) -0.04048(17) 0.0718(8) Uani 1 1 d . . . . .
H27A H 0.6615 0.5076 -0.0141 0.108 Uiso 1 1 calc GR . . . .
H27B H 0.7470 0.5466 -0.0599 0.108 Uiso 1 1 calc GR . . . .
H27C H 0.6304 0.5681 -0.0912 0.108 Uiso 1 1 calc GR . . . .
C28 C 0.71865(19) 0.69537(12) -0.01271(15) 0.0536(5) Uani 1 1 d . . . . .
H28A H 0.6636 0.7093 -0.0604 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.7815 0.6893 -0.0365 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.7275 0.7351 0.0323 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.39232(13) 0.31743(11) 0.33453(12) 0.0423(4) Uani 1 1 d D . . . .
C30 C 0.43607(13) 0.23680(11) 0.31721(13) 0.0441(4) Uani 1 1 d D . . . .
B1 B 0.52481(14) 0.33018(10) 0.25413(13) 0.0336(4) Uani 1 1 d D . . . .
O2 O 0.47389(13) 0.36807(10) 0.31740(13) 0.0379(4) Uani 0.75 1 d D U P A 1
O3 O 0.49141(15) 0.25390(10) 0.24405(13) 0.0378(4) Uani 0.75 1 d D U P A 1
C23 C 0.4971(5) 0.61998(18) 0.29490(19) 0.0585(7) Uani 0.75 1 d D U P B 1
H23 H 0.5663 0.6077 0.3277 0.070 Uiso 0.75 1 calc R . P B 1
C24 C 0.4220(4) 0.5525(2) 0.3031(3) 0.0795(12) Uani 0.75 1 d D U P B 1
H24A H 0.3526 0.5682 0.2795 0.119 Uiso 0.75 1 calc GR . P B 1
H24B H 0.4268 0.5384 0.3652 0.119 Uiso 0.75 1 calc GR . P B 1
H24C H 0.4402 0.5090 0.2696 0.119 Uiso 0.75 1 calc GR . P B 1
C25 C 0.4580(4) 0.6949(3) 0.3310(4) 0.0617(13) Uani 0.75 1 d D U P B 1
H25A H 0.5083 0.7349 0.3299 0.093 Uiso 0.75 1 calc GR . P B 1
H25B H 0.4471 0.6871 0.3918 0.093 Uiso 0.75 1 calc GR . P B 1
H25C H 0.3941 0.7097 0.2941 0.093 Uiso 0.75 1 calc GR . P B 1
C31 C 0.3789(4) 0.3273(3) 0.4328(2) 0.0599(11) Uani 0.75 1 d D U P A 1
H31A H 0.4446 0.3212 0.4713 0.090 Uiso 0.75 1 calc GR . P A 1
H31B H 0.3315 0.2892 0.4476 0.090 Uiso 0.75 1 calc GR . P A 1
H31C H 0.3522 0.3779 0.4411 0.090 Uiso 0.75 1 calc GR . P A 1
C32 C 0.2920(3) 0.3390(4) 0.2741(3) 0.0519(16) Uani 0.75 1 d D U P A 1
H32A H 0.2792 0.3931 0.2800 0.078 Uiso 0.75 1 calc GR . P A 1
H32B H 0.2362 0.3100 0.2914 0.078 Uiso 0.75 1 calc GR . P A 1
H32C H 0.2970 0.3275 0.2127 0.078 Uiso 0.75 1 calc GR . P A 1
C33 C 0.5151(2) 0.2064(2) 0.3954(2) 0.0669(9) Uani 0.75 1 d D U P A 1
H33A H 0.5500 0.1626 0.3758 0.100 Uiso 0.75 1 calc GR . P A 1
H33B H 0.4804 0.1915 0.4439 0.100 Uiso 0.75 1 calc GR . P A 1
H33C H 0.5646 0.2461 0.4157 0.100 Uiso 0.75 1 calc GR . P A 1
C34 C 0.3562(3) 0.1752(2) 0.2849(3) 0.0770(14) Uani 0.75 1 d D U P A 1
H34A H 0.3078 0.1946 0.2350 0.115 Uiso 0.75 1 calc GR . P A 1
H34B H 0.3202 0.1615 0.3330 0.115 Uiso 0.75 1 calc GR . P A 1
H34C H 0.3901 0.1304 0.2663 0.115 Uiso 0.75 1 calc GR . P A 1
O2A O 0.4356(4) 0.3643(3) 0.2701(5) 0.0589(17) Uani 0.25 1 d D U P A 2
O3A O 0.5304(4) 0.2542(2) 0.2862(6) 0.0540(18) Uani 0.25 1 d D U P A 2
C23A C 0.5003(16) 0.6365(5) 0.2968(4) 0.0585(7) Uani 0.25 1 d D U P B 2
H23A H 0.5706 0.6532 0.3222 0.070 Uiso 0.25 1 calc R . P B 2
C24A C 0.4882(8) 0.5580(5) 0.3430(7) 0.0528(18) Uani 0.25 1 d D U P B 2
H24D H 0.4174 0.5418 0.3296 0.079 Uiso 0.25 1 calc GR . P B 2
H24E H 0.5085 0.5634 0.4069 0.079 Uiso 0.25 1 calc GR . P B 2
H24F H 0.5313 0.5203 0.3210 0.079 Uiso 0.25 1 calc GR . P B 2
C25A C 0.4301(11) 0.6884(8) 0.3436(13) 0.047(2) Uani 0.25 1 d D U P B 2
H25D H 0.4325 0.7403 0.3219 0.070 Uiso 0.25 1 calc GR . P B 2
H25E H 0.4537 0.6876 0.4075 0.070 Uiso 0.25 1 calc GR . P B 2
H25F H 0.3603 0.6697 0.3307 0.070 Uiso 0.25 1 calc GR . P B 2
C31A C 0.4070(10) 0.3545(7) 0.4270(5) 0.061(3) Uani 0.25 1 d D U P A 2
H31D H 0.4794 0.3626 0.4482 0.091 Uiso 0.25 1 calc GR . P A 2
H31E H 0.3795 0.3211 0.4679 0.091 Uiso 0.25 1 calc GR . P A 2
H31F H 0.3715 0.4030 0.4233 0.091 Uiso 0.25 1 calc GR . P A 2
C32A C 0.2793(5) 0.3238(11) 0.2909(9) 0.048(4) Uani 0.25 1 d D U P A 2
H32D H 0.2567 0.3762 0.2941 0.072 Uiso 0.25 1 calc GR . P A 2
H32E H 0.2382 0.2909 0.3219 0.072 Uiso 0.25 1 calc GR . P A 2
H32F H 0.2716 0.3083 0.2290 0.072 Uiso 0.25 1 calc GR . P A 2
C33A C 0.4488(10) 0.1919(6) 0.4054(4) 0.073(3) Uani 0.25 1 d D U P A 2
H33D H 0.4714 0.1404 0.3958 0.110 Uiso 0.25 1 calc GR . P A 2
H33E H 0.3838 0.1900 0.4264 0.110 Uiso 0.25 1 calc GR . P A 2
H33F H 0.4992 0.2171 0.4496 0.110 Uiso 0.25 1 calc GR . P A 2
C34A C 0.3713(8) 0.1882(6) 0.2441(5) 0.063(3) Uani 0.25 1 d D U P A 2
H34D H 0.3699 0.2125 0.1867 0.094 Uiso 0.25 1 calc GR . P A 2
H34E H 0.3022 0.1839 0.2563 0.094 Uiso 0.25 1 calc GR . P A 2
H34F H 0.4012 0.1378 0.2433 0.094 Uiso 0.25 1 calc GR . 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 O1 1.8320(11) . ?
Cu1 C1 1.8834(14) . ?
O1 B1 1.308(2) . ?
N1 C1 1.3448(19) . ?
N1 C2 1.4768(18) . ?
N1 C5 1.4424(18) . ?
N2 C1 1.3400(18) . ?
N2 C4 1.4800(19) . ?
N2 C17 1.4414(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.514(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.510(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.403(2) . ?
C5 C10 1.404(2) . ?
C6 C7 1.391(2) . ?
C6 C11 1.519(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(2) . ?
C10 C14 1.519(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.526(2) . ?
C11 C13 1.518(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.530(3) . ?
C14 C16 1.526(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.399(2) . ?
C17 C22 1.402(2) . ?
C18 C19 1.394(3) . ?
C18 C23 1.512(3) . ?
C18 C23A 1.524(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.404(3) . ?
C22 C26 1.509(3) . ?
C26 H26 0.9800 . ?
C26 C27 1.535(3) . ?
C26 C28 1.530(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.550(3) . ?
C29 O2 1.442(2) . ?
C29 C31 1.531(3) . ?
C29 C32 1.515(3) . ?
C29 O2A 1.454(4) . ?
C29 C31A 1.516(4) . ?
C29 C32A 1.522(4) . ?
C30 O3 1.451(2) . ?
C30 C33 1.526(3) . ?
C30 C34 1.518(3) . ?
C30 O3A 1.429(4) . ?
C30 C33A 1.525(4) . ?
C30 C34A 1.526(4) . ?
B1 O2 1.416(2) . ?
B1 O3 1.394(2) . ?
B1 O2A 1.369(4) . ?
B1 O3A 1.401(4) . ?
C23 H23 0.9800 . ?
C23 C24 1.549(4) . ?
C23 C25 1.530(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C23A H23A 0.9800 . ?
C23A C24A 1.548(5) . ?
C23A C25A 1.543(5) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 C1 173.87(6) . . ?
B1 O1 Cu1 128.24(11) . . ?
C1 N1 C2 125.19(12) . . ?
C1 N1 C5 119.33(12) . . ?
C5 N1 C2 115.47(11) . . ?
C1 N2 C4 124.31(12) . . ?
C1 N2 C17 119.97(12) . . ?
C17 N2 C4 115.69(12) . . ?
N1 C1 Cu1 118.49(10) . . ?
N2 C1 Cu1 124.30(11) . . ?
N2 C1 N1 117.06(12) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 110.00(12) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 108.99(13) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
N2 C4 C3 109.93(12) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 118.76(13) . . ?
C6 C5 C10 121.84(14) . . ?
C10 C5 N1 119.33(13) . . ?
C5 C6 C11 121.87(13) . . ?
C7 C6 C5 118.03(15) . . ?
C7 C6 C11 120.04(14) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.15(15) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.88(15) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.56(16) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C14 122.79(14) . . ?
C9 C10 C5 117.54(15) . . ?
C9 C10 C14 119.65(15) . . ?
C6 C11 H11 107.8 . . ?
C6 C11 C12 109.86(14) . . ?
C12 C11 H11 107.8 . . ?
C13 C11 C6 112.52(14) . . ?
C13 C11 H11 107.8 . . ?
C13 C11 C12 110.94(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.0 . . ?
C10 C14 C15 110.24(17) . . ?
C10 C14 C16 112.40(16) . . ?
C15 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C16 C14 C15 109.95(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.82(15) . . ?
C18 C17 C22 122.04(16) . . ?
C22 C17 N2 119.04(15) . . ?
C17 C18 C23 122.3(3) . . ?
C17 C18 C23A 122.0(8) . . ?
C19 C18 C17 117.6(2) . . ?
C19 C18 C23 119.9(3) . . ?
C19 C18 C23A 119.9(8) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(2) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.11(18) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 117.50(18) . . ?
C17 C22 C26 122.71(15) . . ?
C21 C22 C26 119.79(18) . . ?
C22 C26 H26 108.4 . . ?
C22 C26 C27 110.70(19) . . ?
C22 C26 C28 110.68(15) . . ?
C27 C26 H26 108.4 . . ?
C28 C26 H26 108.4 . . ?
C28 C26 C27 110.26(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 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 . . ?
O2 C29 C30 102.19(13) . . ?
O2 C29 C31 108.4(2) . . ?
O2 C29 C32 109.8(3) . . ?
C31 C29 C30 111.8(2) . . ?
C32 C29 C30 115.5(3) . . ?
C32 C29 C31 108.8(2) . . ?
O2A C29 C30 101.1(2) . . ?
O2A C29 C31A 111.9(6) . . ?
O2A C29 C32A 97.7(7) . . ?
C31A C29 C30 122.9(5) . . ?
C31A C29 C32A 109.2(5) . . ?
C32A C29 C30 110.8(7) . . ?
O3 C30 C29 101.04(14) . . ?
O3 C30 C33 107.18(18) . . ?
O3 C30 C34 108.0(2) . . ?
C33 C30 C29 113.8(2) . . ?
C34 C30 C29 115.7(2) . . ?
C34 C30 C33 110.3(3) . . ?
O3A C30 C29 103.4(2) . . ?
O3A C30 C33A 114.9(6) . . ?
O3A C30 C34A 106.7(6) . . ?
C33A C30 C29 107.6(5) . . ?
C33A C30 C34A 108.3(5) . . ?
C34A C30 C29 116.3(5) . . ?
O1 B1 O2 127.08(16) . . ?
O1 B1 O3 123.16(16) . . ?
O1 B1 O2A 126.3(2) . . ?
O1 B1 O3A 123.5(2) . . ?
O3 B1 O2 109.74(17) . . ?
O2A B1 O3A 110.0(3) . . ?
B1 O2 C29 106.76(14) . . ?
B1 O3 C30 107.46(16) . . ?
C18 C23 H23 110.1 . . ?
C18 C23 C24 107.6(3) . . ?
C18 C23 C25 108.2(3) . . ?
C24 C23 H23 110.1 . . ?
C25 C23 H23 110.1 . . ?
C25 C23 C24 110.9(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
B1 O2A C29 108.6(3) . . ?
B1 O3A C30 108.3(3) . . ?
C18 C23A H23A 104.2 . . ?
C18 C23A C24A 114.3(6) . . ?
C18 C23A C25A 126.6(13) . . ?
C24A C23A H23A 104.2 . . ?
C25A C23A H23A 104.2 . . ?
C25A C23A C24A 101.1(9) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30 C33A H33D 109.5 . . ?
C30 C33A H33E 109.5 . . ?
C30 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C30 C34A H34D 109.5 . . ?
C30 C34A H34E 109.5 . . ?
C30 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 B1 O2 8.8(3) . . . . ?
Cu1 O1 B1 O3 -172.57(15) . . . . ?
Cu1 O1 B1 O2A 50.8(5) . . . . ?
Cu1 O1 B1 O3A -135.4(5) . . . . ?
O1 B1 O2 C29 168.04(18) . . . . ?
O1 B1 O3 C30 167.79(17) . . . . ?
O1 B1 O2A C29 -170.8(3) . . . . ?
O1 B1 O3A C30 -169.6(3) . . . . ?
N1 C2 C3 C4 -50.81(17) . . . . ?
N1 C5 C6 C7 -176.42(13) . . . . ?
N1 C5 C6 C11 6.4(2) . . . . ?
N1 C5 C10 C9 176.45(13) . . . . ?
N1 C5 C10 C14 -5.2(2) . . . . ?
N2 C17 C18 C19 175.55(16) . . . . ?
N2 C17 C18 C23 -9.7(3) . . . . ?
N2 C17 C18 C23A 3.3(5) . . . . ?
N2 C17 C22 C21 -175.58(14) . . . . ?
N2 C17 C22 C26 4.1(2) . . . . ?
C1 N1 C2 C3 23.3(2) . . . . ?
C1 N1 C5 C6 -97.85(16) . . . . ?
C1 N1 C5 C10 85.25(17) . . . . ?
C1 N2 C4 C3 -28.2(2) . . . . ?
C1 N2 C17 C18 91.42(18) . . . . ?
C1 N2 C17 C22 -92.15(17) . . . . ?
C2 N1 C1 Cu1 -171.64(11) . . . . ?
C2 N1 C1 N2 4.2(2) . . . . ?
C2 N1 C5 C6 81.35(17) . . . . ?
C2 N1 C5 C10 -95.55(16) . . . . ?
C2 C3 C4 N2 53.11(17) . . . . ?
C4 N2 C1 Cu1 173.96(11) . . . . ?
C4 N2 C1 N1 -1.6(2) . . . . ?
C4 N2 C17 C18 -90.19(17) . . . . ?
C4 N2 C17 C22 86.24(18) . . . . ?
C5 N1 C1 Cu1 7.47(18) . . . . ?
C5 N1 C1 N2 -176.71(13) . . . . ?
C5 N1 C2 C3 -155.83(13) . . . . ?
C5 C6 C7 C8 -0.1(2) . . . . ?
C5 C6 C11 C12 104.13(19) . . . . ?
C5 C6 C11 C13 -131.74(16) . . . . ?
C5 C10 C14 C15 -104.53(19) . . . . ?
C5 C10 C14 C16 132.43(17) . . . . ?
C6 C5 C10 C9 -0.4(2) . . . . ?
C6 C5 C10 C14 177.98(15) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C6 C11 C12 -73.0(2) . . . . ?
C7 C6 C11 C13 51.1(2) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C5 0.0(2) . . . . ?
C8 C9 C10 C14 -178.35(16) . . . . ?
C9 C10 C14 C15 73.8(2) . . . . ?
C9 C10 C14 C16 -49.3(2) . . . . ?
C10 C5 C6 C7 0.4(2) . . . . ?
C10 C5 C6 C11 -176.77(14) . . . . ?
C11 C6 C7 C8 177.10(15) . . . . ?
C17 N2 C1 Cu1 -7.79(19) . . . . ?
C17 N2 C1 N1 176.65(13) . . . . ?
C17 N2 C4 C3 153.49(13) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C17 C18 C23 C24 -120.0(3) . . . . ?
C17 C18 C23 C25 120.1(4) . . . . ?
C17 C18 C23A C24A -92.6(13) . . . . ?
C17 C18 C23A C25A 140.6(13) . . . . ?
C17 C22 C26 C27 124.89(19) . . . . ?
C17 C22 C26 C28 -112.53(19) . . . . ?
C18 C17 C22 C21 0.7(2) . . . . ?
C18 C17 C22 C26 -179.57(16) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C19 C18 C23 C24 54.6(4) . . . . ?
C19 C18 C23 C25 -65.2(4) . . . . ?
C19 C18 C23A C24A 95.3(12) . . . . ?
C19 C18 C23A C25A -31.5(16) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C20 C21 C22 C26 -179.41(17) . . . . ?
C21 C22 C26 C27 -55.4(2) . . . . ?
C21 C22 C26 C28 67.2(2) . . . . ?
C22 C17 C18 C19 -0.8(3) . . . . ?
C22 C17 C18 C23 174.0(2) . . . . ?
C22 C17 C18 C23A -173.1(4) . . . . ?
C29 C30 O3 B1 29.7(2) . . . . ?
C29 C30 O3A B1 -21.1(6) . . . . ?
C30 C29 O2 B1 28.37(19) . . . . ?
C30 C29 O2A B1 -26.3(6) . . . . ?
O2 C29 C30 O3 -35.16(18) . . . . ?
O2 C29 C30 C33 79.4(2) . . . . ?
O2 C29 C30 C34 -151.4(2) . . . . ?
O2 C29 C30 O3A -4.6(4) . . . . ?
O2 C29 C30 C33A 117.4(5) . . . . ?
O2 C29 C30 C34A -121.1(5) . . . . ?
O2 C29 O2A B1 68.9(4) . . . . ?
O2 B1 O3 C30 -13.4(2) . . . . ?
O2 B1 O2A C29 -66.6(4) . . . . ?
O2 B1 O3A C30 38.9(6) . . . . ?
O3 C30 O3A B1 67.8(4) . . . . ?
O3 B1 O2 C29 -10.7(2) . . . . ?
O3 B1 O2A C29 44.9(6) . . . . ?
O3 B1 O3A C30 -69.6(4) . . . . ?
C23 C18 C19 C20 -175.1(2) . . . . ?
C23 C18 C23A C24A 2(4) . . . . ?
C23 C18 C23A C25A -125(6) . . . . ?
C31 C29 C30 O3 -150.9(2) . . . . ?
C31 C29 C30 C33 -36.4(3) . . . . ?
C31 C29 C30 C34 92.8(3) . . . . ?
C31 C29 C30 O3A -120.3(4) . . . . ?
C31 C29 C30 C33A 1.6(5) . . . . ?
C31 C29 C30 C34A 123.1(5) . . . . ?
C31 C29 O2 B1 146.5(2) . . . . ?
C31 C29 O2A B1 110.6(5) . . . . ?
C32 C29 C30 O3 84.0(3) . . . . ?
C32 C29 C30 C33 -161.5(3) . . . . ?
C32 C29 C30 C34 -32.3(3) . . . . ?
C32 C29 C30 O3A 114.6(4) . . . . ?
C32 C29 C30 C33A -123.5(5) . . . . ?
C32 C29 C30 C34A -2.0(5) . . . . ?
C32 C29 O2 B1 -94.7(3) . . . . ?
C32 C29 O2A B1 -140.9(6) . . . . ?
C33 C30 O3 B1 -89.7(2) . . . . ?
C33 C30 O3A B1 -133.2(6) . . . . ?
C34 C30 O3 B1 151.5(2) . . . . ?
C34 C30 O3A B1 119.3(5) . . . . ?
O2A C29 C30 O3 -2.3(4) . . . . ?
O2A C29 C30 C33 112.2(4) . . . . ?
O2A C29 C30 C34 -118.6(4) . . . . ?
O2A C29 C30 O3A 28.3(5) . . . . ?
O2A C29 C30 C33A 150.2(6) . . . . ?
O2A C29 C30 C34A -88.3(6) . . . . ?
O2A C29 O2 B1 -63.2(3) . . . . ?
O2A B1 O2 C29 66.4(3) . . . . ?
O2A B1 O3 C30 -46.4(4) . . . . ?
O2A B1 O3A C30 5.1(8) . . . . ?
O3A C30 O3 B1 -68.0(4) . . . . ?
O3A B1 O2 C29 -41.9(4) . . . . ?
O3A B1 O3 C30 66.8(4) . . . . ?
O3A B1 O2A C29 14.7(8) . . . . ?
C23A C18 C19 C20 172.2(4) . . . . ?
C23A C18 C23 C24 148(5) . . . . ?
C23A C18 C23 C25 28(5) . . . . ?
C31A C29 C30 O3 -127.9(6) . . . . ?
C31A C29 C30 C33 -13.4(6) . . . . ?
C31A C29 C30 C34 115.9(6) . . . . ?
C31A C29 C30 O3A -97.3(7) . . . . ?
C31A C29 C30 C33A 24.7(7) . . . . ?
C31A C29 C30 C34A 146.2(7) . . . . ?
C31A C29 O2 B1 151.1(5) . . . . ?
C31A C29 O2A B1 106.3(7) . . . . ?
C32A C29 C30 O3 100.4(7) . . . . ?
C32A C29 C30 C33 -145.1(7) . . . . ?
C32A C29 C30 C34 -15.8(7) . . . . ?
C32A C29 C30 O3A 131.0(7) . . . . ?
C32A C29 C30 C33A -107.0(8) . . . . ?
C32A C29 C30 C34A 14.5(8) . . . . ?
C32A C29 O2 B1 -98.3(8) . . . . ?
C32A C29 O2A B1 -139.4(8) . . . . ?
C33A C30 O3 B1 -106.4(7) . . . . ?
C33A C30 O3A B1 -138.0(6) . . . . ?
C34A C30 O3 B1 145.0(5) . . . . ?
C34A C30 O3A B1 102.0(7) . . . . ?

####################################################################### 
# 
# 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_e20djl04-cpd5
_database_code_depnum_ccdc_archive 'CCDC 2099331'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H66 B Cu N4 O3'
_chemical_formula_sum            'C46 H66 B Cu N4 O3'
_chemical_formula_weight         797.37
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'pale yellow blocks'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.4325(2)
_cell_length_b                   21.3202(4)
_cell_length_c                   25.9216(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9081.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12777
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.6360
_cell_measurement_theta_min      3.1140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.162
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            78752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7591
_reflns_number_total             11957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11957
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.047
_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)+(0.0389P)²+7.7073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          
;
The dipp ligand based on C5 was treated for 63:37 disorder. 
Distance and ADP restraints were employed for partial 
occupancy atoms, in the latter refinement stages, to assist convergence.
;
_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
 N1-C5 \\sim N1-C5A
 with sigma of 0.005
 C6-C5 \\sim C7-C6 \\sim C8-C7 \\sim C9-C8 \\sim C9-C10 \\sim C5-C10 \\sim
C6A-C5A \\sim C7A-C6A \\sim C8A-C7A
 \\sim C9A-C8A \\sim C9A-C10A \\sim C5A-C10A
 with sigma of 0.005
 C6-C11 \\sim C6A-C11A \\sim C14A-C10A \\sim C14-C10
 with sigma of 0.005
 C13-C11 \\sim C13A-C11A \\sim C12A-C11A \\sim C12-C11 \\sim C16A-C14A \\sim
C16-C14 \\sim C15A-C14A ~
 C15-C14
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C10A \\sim C10 \\sim C9A \\sim C9 \\sim C8A \\sim C8 \\sim C7A \\sim C6A \\sim
C5A \\sim C5 \\sim C6: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.01
C14A \\sim C14 \\sim C11A \\sim C11: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C15A \\sim C15 \\sim C16A \\sim C16 \\sim C13A \\sim C13 \\sim C12 \\sim C12A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C5(0.63) C6(0.63) C7(0.63) H7(0.63) C8(0.63) H8(0.63) C9(0.63)
 H9(0.63) C10(0.63) C11(0.63) H11(0.63) C12(0.63) H12A(0.63) H12B(0.63)
 H12C(0.63) C13(0.63) H13A(0.63) H13B(0.63) H13C(0.63) C14(0.63) H14(0.63)
 C15(0.63) H15A(0.63) H15B(0.63) H15C(0.63) C16(0.63) H16A(0.63) H16B(0.63)
 H16C(0.63) C5A(0.37) C6A(0.37) C7A(0.37) H7A(0.37) C8A(0.37) H8A(0.37)
 C9A(0.37) H9A(0.37) C10A(0.37) C11A(0.37) H11A(0.37) C12A(0.37) H12D(0.37)
 H12E(0.37) H12F(0.37) C13A(0.37) H13D(0.37) H13E(0.37) H13F(0.37) C14A(0.37)
 H14A(0.37) C15A(0.37) H15D(0.37) H15E(0.37) H15F(0.37) C16A(0.37) H16D(0.37)
 H16E(0.37) H16F(0.37)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C11(H11), C14(H14), C11A(H11A), C14A(H14A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C7(H7), C8(H8), C9(H9), C7A(H7A), C8A(H8A), C9A(H9A)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F), C15A(H15D,H15E,H15F),
 C16A(H16D,H16E,H16F)
;
_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 0.63818(2) 0.26833(2) 0.41205(2) 0.02294(8) Uani 1 1 d . . . . .
O1 O 0.59506(15) 0.24804(9) 0.61222(7) 0.0551(6) Uani 1 1 d . . . . .
O2 O 0.60021(10) 0.40521(8) 0.48966(6) 0.0309(4) Uani 1 1 d . . . . .
O3 O 0.73394(9) 0.37748(7) 0.50829(6) 0.0285(4) Uani 1 1 d . . . . .
N1 N 0.55838(11) 0.21761(9) 0.32390(7) 0.0282(4) Uani 1 1 d D . . . .
N2 N 0.68274(11) 0.25750(10) 0.30252(7) 0.0288(4) Uani 1 1 d . . . . .
N3 N 0.62608(11) 0.24636(9) 0.52305(7) 0.0243(4) Uani 1 1 d . . . . .
N4 N 0.62892(12) 0.33757(9) 0.56825(7) 0.0265(4) Uani 1 1 d . . . . .
C1 C 0.62679(12) 0.24752(10) 0.33896(8) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.53675(17) 0.20180(16) 0.27007(10) 0.0472(7) Uani 1 1 d . . . . .
H2A H 0.5426 0.1569 0.2650 0.057 Uiso 1 1 calc R . . . .
H2B H 0.4802 0.2127 0.2640 0.057 Uiso 1 1 calc R . . . .
C3 C 0.58825(19) 0.23502(19) 0.23271(11) 0.0601(9) Uani 1 1 d . . . . .
H3A H 0.5708 0.2784 0.2301 0.072 Uiso 1 1 calc R . . . .
H3B H 0.5827 0.2158 0.1990 0.072 Uiso 1 1 calc R . . . .
C4 C 0.67567(16) 0.23257(15) 0.24953(10) 0.0414(6) Uani 1 1 d . . . . .
H4A H 0.6950 0.1896 0.2485 0.050 Uiso 1 1 calc R . . . .
H4B H 0.7089 0.2573 0.2262 0.050 Uiso 1 1 calc R . . . .
C17 C 0.75580(14) 0.29356(12) 0.31257(9) 0.0280(5) Uani 1 1 d . . . . .
C18 C 0.76018(15) 0.35464(12) 0.29294(9) 0.0334(6) Uani 1 1 d . . . . .
C19 C 0.83379(17) 0.38625(13) 0.29843(11) 0.0419(7) Uani 1 1 d . . . . .
H19 H 0.8385 0.4269 0.2858 0.050 Uiso 1 1 calc R . . . .
C20 C 0.89967(17) 0.35888(14) 0.32198(11) 0.0439(7) Uani 1 1 d . . . . .
H20 H 0.9484 0.3809 0.3247 0.053 Uiso 1 1 calc R . . . .
C21 C 0.89400(16) 0.29926(14) 0.34151(10) 0.0388(6) Uani 1 1 d . . . . .
H21 H 0.9390 0.2813 0.3576 0.047 Uiso 1 1 calc R . . . .
C22 C 0.82168(14) 0.26496(12) 0.33769(9) 0.0307(5) Uani 1 1 d . . . . .
C23 C 0.68888(18) 0.38642(14) 0.26603(10) 0.0429(7) Uani 1 1 d . . . . .
H23 H 0.6411 0.3594 0.2702 0.052 Uiso 1 1 calc R . . . .
C24 C 0.7038(2) 0.39490(17) 0.20808(11) 0.0652(10) Uani 1 1 d . . . . .
H24A H 0.7493 0.4224 0.2029 0.098 Uiso 1 1 calc GR . . . .
H24B H 0.6562 0.4127 0.1923 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.7151 0.3549 0.1927 0.098 Uiso 1 1 calc GR . . . .
C25 C 0.6688(3) 0.44999(17) 0.28962(13) 0.0755(12) Uani 1 1 d . . . . .
H25A H 0.6559 0.4448 0.3255 0.113 Uiso 1 1 calc GR . . . .
H25B H 0.6229 0.4679 0.2720 0.113 Uiso 1 1 calc GR . . . .
H25C H 0.7148 0.4774 0.2862 0.113 Uiso 1 1 calc GR . . . .
C26 C 0.81775(15) 0.19902(13) 0.35911(10) 0.0364(6) Uani 1 1 d . . . . .
H26 H 0.7602 0.1874 0.3621 0.044 Uiso 1 1 calc R . . . .
C27 C 0.85819(18) 0.15243(14) 0.32184(12) 0.0489(7) Uani 1 1 d . . . . .
H27A H 0.8318 0.1546 0.2888 0.073 Uiso 1 1 calc GR . . . .
H27B H 0.8533 0.1107 0.3354 0.073 Uiso 1 1 calc GR . . . .
H27C H 0.9147 0.1629 0.3180 0.073 Uiso 1 1 calc GR . . . .
C28 C 0.85569(19) 0.19458(15) 0.41286(11) 0.0504(7) Uani 1 1 d . . . . .
H28A H 0.9131 0.2024 0.4106 0.076 Uiso 1 1 calc GR . . . .
H28B H 0.8467 0.1534 0.4266 0.076 Uiso 1 1 calc GR . . . .
H28C H 0.8310 0.2252 0.4351 0.076 Uiso 1 1 calc GR . . . .
C29 C 0.63838(12) 0.28579(10) 0.48490(8) 0.0211(4) Uani 1 1 d . . . . .
C30 C 0.62163(15) 0.17568(11) 0.52166(10) 0.0311(5) Uani 1 1 d . . . . .
C31 C 0.6396(2) 0.15243(12) 0.46794(10) 0.0485(8) Uani 1 1 d . . . . .
H31A H 0.5977 0.1664 0.4448 0.073 Uiso 1 1 calc GR . . . .
H31B H 0.6414 0.1074 0.4680 0.073 Uiso 1 1 calc GR . . . .
H31C H 0.6912 0.1687 0.4568 0.073 Uiso 1 1 calc GR . . . .
C32 C 0.5353(2) 0.15504(14) 0.53636(15) 0.0611(9) Uani 1 1 d . . . . .
H32A H 0.5251 0.1654 0.5718 0.092 Uiso 1 1 calc GR . . . .
H32B H 0.5301 0.1106 0.5317 0.092 Uiso 1 1 calc GR . . . .
H32C H 0.4966 0.1763 0.5148 0.092 Uiso 1 1 calc GR . . . .
C33 C 0.6853(2) 0.14914(13) 0.55800(12) 0.0519(8) Uani 1 1 d . . . . .
H33A H 0.7382 0.1633 0.5476 0.078 Uiso 1 1 calc GR . . . .
H33B H 0.6835 0.1042 0.5569 0.078 Uiso 1 1 calc GR . . . .
H33C H 0.6743 0.1632 0.5925 0.078 Uiso 1 1 calc GR . . . .
C34 C 0.61519(15) 0.27723(11) 0.57429(9) 0.0296(5) Uani 1 1 d . . . . .
C35 C 0.62670(14) 0.37724(11) 0.61234(9) 0.0266(5) Uani 1 1 d . . . . .
C36 C 0.69608(16) 0.38712(14) 0.64134(11) 0.0417(7) Uani 1 1 d . . . . .
H36 H 0.7444 0.3672 0.6323 0.050 Uiso 1 1 calc R . . . .
C37 C 0.69398(18) 0.42647(15) 0.68360(12) 0.0532(8) Uani 1 1 d . . . . .
H37 H 0.7408 0.4329 0.7030 0.064 Uiso 1 1 calc R . . . .
C38 C 0.62270(19) 0.45623(14) 0.69700(11) 0.0503(8) Uani 1 1 d . . . . .
H38 H 0.6215 0.4829 0.7254 0.060 Uiso 1 1 calc R . . . .
C39 C 0.55313(17) 0.44658(13) 0.66831(11) 0.0435(7) Uani 1 1 d . . . . .
H39 H 0.5049 0.4665 0.6775 0.052 Uiso 1 1 calc R . . . .
C40 C 0.55523(15) 0.40718(12) 0.62586(10) 0.0336(6) Uani 1 1 d . . . . .
H40 H 0.5084 0.4009 0.6064 0.040 Uiso 1 1 calc R . . . .
C41 C 0.64991(17) 0.45936(12) 0.48141(11) 0.0384(6) Uani 1 1 d . . . . .
C42 C 0.6192(2) 0.49442(16) 0.43443(13) 0.0630(10) Uani 1 1 d . . . . .
H42A H 0.6116 0.4655 0.4064 0.094 Uiso 1 1 calc GR . . . .
H42B H 0.6581 0.5258 0.4246 0.094 Uiso 1 1 calc GR . . . .
H42C H 0.5682 0.5142 0.4425 0.094 Uiso 1 1 calc GR . . . .
C43 C 0.6443(2) 0.50269(13) 0.52838(12) 0.0529(8) Uani 1 1 d . . . . .
H43A H 0.5882 0.5111 0.5360 0.079 Uiso 1 1 calc GR . . . .
H43B H 0.6718 0.5414 0.5211 0.079 Uiso 1 1 calc GR . . . .
H43C H 0.6694 0.4828 0.5575 0.079 Uiso 1 1 calc GR . . . .
C44 C 0.73640(15) 0.43072(11) 0.47500(10) 0.0336(6) Uani 1 1 d . . . . .
C45 C 0.75288(19) 0.40775(14) 0.42018(10) 0.0461(7) Uani 1 1 d . . . . .
H45A H 0.8008 0.3820 0.4200 0.069 Uiso 1 1 calc GR . . . .
H45B H 0.7610 0.4431 0.3979 0.069 Uiso 1 1 calc GR . . . .
H45C H 0.7072 0.3837 0.4082 0.069 Uiso 1 1 calc GR . . . .
C46 C 0.80648(19) 0.47259(14) 0.49203(13) 0.0555(8) Uani 1 1 d . . . . .
H46A H 0.8010 0.4820 0.5281 0.083 Uiso 1 1 calc GR . . . .
H46B H 0.8055 0.5109 0.4726 0.083 Uiso 1 1 calc GR . . . .
H46C H 0.8571 0.4513 0.4862 0.083 Uiso 1 1 calc GR . . . .
C5 C 0.4940(10) 0.2119(3) 0.3621(7) 0.0297(16) Uani 0.63 1 d D U P A 1
C6 C 0.4579(5) 0.2665(3) 0.3810(3) 0.0309(14) Uani 0.63 1 d D U P A 1
C7 C 0.3955(3) 0.2614(3) 0.4169(2) 0.0448(13) Uani 0.63 1 d D . P A 1
H7 H 0.3720 0.2974 0.4305 0.054 Uiso 0.63 1 calc R . P A 1
C8 C 0.3679(3) 0.2028(2) 0.4327(2) 0.0501(15) Uani 0.63 1 d D U P A 1
H8 H 0.3261 0.2000 0.4568 0.060 Uiso 0.63 1 calc R . P A 1
C9 C 0.4024(3) 0.1487(3) 0.4126(2) 0.0442(15) Uani 0.63 1 d D U P A 1
H9 H 0.3829 0.1096 0.4227 0.053 Uiso 0.63 1 calc R . P A 1
C10 C 0.4662(4) 0.1530(3) 0.3775(3) 0.0364(14) Uani 0.63 1 d D U P A 1
C11 C 0.4782(3) 0.3313(3) 0.3607(2) 0.0374(15) Uani 0.63 1 d D U P A 1
H11 H 0.5373 0.3333 0.3560 0.045 Uiso 0.63 1 calc R . P A 1
C12 C 0.4387(4) 0.3423(3) 0.30798(19) 0.0593(15) Uani 0.63 1 d D U P A 1
H12A H 0.4569 0.3107 0.2842 0.089 Uiso 0.63 1 calc GR . P A 1
H12B H 0.4537 0.3830 0.2953 0.089 Uiso 0.63 1 calc GR . P A 1
H12C H 0.3805 0.3400 0.3113 0.089 Uiso 0.63 1 calc GR . P A 1
C13 C 0.4535(6) 0.3861(3) 0.3955(3) 0.0585(18) Uani 0.63 1 d D U P A 1
H13A H 0.3954 0.3867 0.3993 0.088 Uiso 0.63 1 calc GR . P A 1
H13B H 0.4713 0.4248 0.3803 0.088 Uiso 0.63 1 calc GR . P A 1
H13C H 0.4784 0.3812 0.4288 0.088 Uiso 0.63 1 calc GR . P A 1
C14 C 0.5006(4) 0.0922(3) 0.3566(2) 0.0470(15) Uani 0.63 1 d D U P A 1
H14 H 0.5528 0.1018 0.3401 0.056 Uiso 0.63 1 calc R . P A 1
C15 C 0.4447(4) 0.0632(4) 0.3154(3) 0.058(2) Uani 0.63 1 d D U P A 1
H15A H 0.3942 0.0508 0.3310 0.086 Uiso 0.63 1 calc GR . P A 1
H15B H 0.4707 0.0271 0.3005 0.086 Uiso 0.63 1 calc GR . P A 1
H15C H 0.4342 0.0936 0.2888 0.086 Uiso 0.63 1 calc GR . P A 1
C16 C 0.5160(4) 0.0413(3) 0.3974(2) 0.0688(17) Uani 0.63 1 d D U P A 1
H16A H 0.5483 0.0584 0.4248 0.103 Uiso 0.63 1 calc GR . P A 1
H16B H 0.5444 0.0067 0.3818 0.103 Uiso 0.63 1 calc GR . P A 1
H16C H 0.4649 0.0269 0.4109 0.103 Uiso 0.63 1 calc GR . P A 1
C5A C 0.4953(17) 0.1992(5) 0.3601(12) 0.035(3) Uani 0.37 1 d D U P A 2
C6A C 0.4489(10) 0.2460(5) 0.3833(7) 0.045(3) Uani 0.37 1 d D U P A 2
C7A C 0.3940(7) 0.2271(5) 0.4211(4) 0.051(3) Uani 0.37 1 d D U P A 2
H7A H 0.3640 0.2565 0.4395 0.061 Uiso 0.37 1 calc R . P A 2
C8A C 0.3850(7) 0.1634(5) 0.4307(4) 0.053(3) Uani 0.37 1 d D U P A 2
H8A H 0.3482 0.1508 0.4559 0.064 Uiso 0.37 1 calc R . P A 2
C9A C 0.4284(5) 0.1177(5) 0.4042(3) 0.054(2) Uani 0.37 1 d D U P A 2
H9A H 0.4194 0.0755 0.4113 0.065 Uiso 0.37 1 calc R . P A 2
C10A C 0.4855(7) 0.1350(4) 0.3673(4) 0.037(2) Uani 0.37 1 d D U P A 2
C11A C 0.4539(6) 0.3142(6) 0.3671(4) 0.061(4) Uani 0.37 1 d D U P A 2
H11A H 0.5064 0.3213 0.3501 0.073 Uiso 0.37 1 calc R . P A 2
C12A C 0.3855(8) 0.3276(7) 0.3283(5) 0.092(3) Uani 0.37 1 d D U P A 2
H12D H 0.3338 0.3228 0.3450 0.138 Uiso 0.37 1 calc GR . P A 2
H12E H 0.3893 0.2987 0.3000 0.138 Uiso 0.37 1 calc GR . P A 2
H12F H 0.3907 0.3698 0.3156 0.138 Uiso 0.37 1 calc GR . P A 2
C13A C 0.4456(11) 0.3603(6) 0.4122(5) 0.076(4) Uani 0.37 1 d D U P A 2
H13D H 0.4538 0.4023 0.3999 0.113 Uiso 0.37 1 calc GR . P A 2
H13E H 0.4856 0.3507 0.4379 0.113 Uiso 0.37 1 calc GR . P A 2
H13F H 0.3922 0.3567 0.4269 0.113 Uiso 0.37 1 calc GR . P A 2
C14A C 0.5310(6) 0.0838(4) 0.3388(3) 0.044(2) Uani 0.37 1 d D U P A 2
H14A H 0.5690 0.1044 0.3151 0.052 Uiso 0.37 1 calc R . P A 2
C15A C 0.4720(7) 0.0446(8) 0.3060(6) 0.064(4) Uani 0.37 1 d D U P A 2
H15D H 0.4321 0.0255 0.3280 0.096 Uiso 0.37 1 calc GR . P A 2
H15E H 0.5017 0.0126 0.2881 0.096 Uiso 0.37 1 calc GR . P A 2
H15F H 0.4452 0.0713 0.2815 0.096 Uiso 0.37 1 calc GR . P A 2
C16A C 0.5808(9) 0.0400(5) 0.3734(5) 0.093(3) Uani 0.37 1 d D U P A 2
H16D H 0.6277 0.0619 0.3862 0.139 Uiso 0.37 1 calc GR . P A 2
H16E H 0.5979 0.0041 0.3539 0.139 Uiso 0.37 1 calc GR . P A 2
H16F H 0.5479 0.0265 0.4020 0.139 Uiso 0.37 1 calc GR . P A 2
B1 B 0.65001(15) 0.35610(12) 0.51101(10) 0.0243(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.955(2) . ?
Cu1 C29 1.925(2) . ?
O1 C34 1.209(3) . ?
O2 C41 1.430(3) . ?
O2 B1 1.439(3) . ?
O3 C44 1.426(3) . ?
O3 B1 1.454(3) . ?
N1 C1 1.350(3) . ?
N1 C2 1.479(3) . ?
N1 C5 1.454(4) . ?
N1 C5A 1.452(5) . ?
N2 C1 1.335(3) . ?
N2 C4 1.477(3) . ?
N2 C17 1.449(3) . ?
N3 C29 1.314(3) . ?
N3 C30 1.509(3) . ?
N3 C34 1.493(3) . ?
N4 C34 1.315(3) . ?
N4 C35 1.422(3) . ?
N4 B1 1.574(3) . ?
C2 C3 1.468(4) . ?
C3 C4 1.502(4) . ?
C17 C18 1.400(3) . ?
C17 C22 1.403(3) . ?
C18 C19 1.392(4) . ?
C18 C23 1.523(4) . ?
C19 C20 1.373(4) . ?
C20 C21 1.371(4) . ?
C21 C22 1.399(4) . ?
C22 C26 1.513(3) . ?
C23 C24 1.533(4) . ?
C23 C25 1.523(4) . ?
C26 C27 1.537(4) . ?
C26 C28 1.529(4) . ?
C29 B1 1.656(3) . ?
C30 C31 1.507(4) . ?
C30 C32 1.534(4) . ?
C30 C33 1.517(4) . ?
C35 C36 1.382(3) . ?
C35 C40 1.382(3) . ?
C36 C37 1.380(4) . ?
C37 C38 1.377(4) . ?
C38 C39 1.379(4) . ?
C39 C40 1.385(3) . ?
C41 C42 1.516(4) . ?
C41 C43 1.531(4) . ?
C41 C44 1.556(4) . ?
C44 C45 1.527(4) . ?
C44 C46 1.522(4) . ?
C5 C6 1.396(4) . ?
C5 C10 1.395(4) . ?
C6 C7 1.388(4) . ?
C6 C11 1.515(5) . ?
C7 C8 1.390(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.392(4) . ?
C10 C14 1.516(5) . ?
C11 C12 1.532(4) . ?
C11 C13 1.530(4) . ?
C14 C15 1.538(4) . ?
C14 C16 1.536(4) . ?
C5A C6A 1.392(4) . ?
C5A C10A 1.391(4) . ?
C6A C7A 1.390(4) . ?
C6A C11A 1.515(6) . ?
C7A C8A 1.388(4) . ?
C8A C9A 1.389(4) . ?
C9A C10A 1.389(4) . ?
C10A C14A 1.515(6) . ?
C11A C12A 1.534(4) . ?
C11A C13A 1.533(4) . ?
C14A C15A 1.536(4) . ?
C14A C16A 1.533(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Cu1 C1 174.23(9) . . ?
C41 O2 B1 108.66(18) . . ?
C44 O3 B1 107.79(18) . . ?
C1 N1 C2 125.5(2) . . ?
C1 N1 C5 116.6(8) . . ?
C1 N1 C5A 122.3(15) . . ?
C5 N1 C2 116.7(9) . . ?
C5A N1 C2 112.1(15) . . ?
C1 N2 C4 123.1(2) . . ?
C1 N2 C17 121.87(19) . . ?
C17 N2 C4 115.02(18) . . ?
C29 N3 C30 128.94(19) . . ?
C29 N3 C34 113.96(18) . . ?
C34 N3 C30 117.10(18) . . ?
C34 N4 C35 118.78(19) . . ?
C34 N4 B1 113.30(18) . . ?
C35 N4 B1 127.86(19) . . ?
N1 C1 Cu1 117.85(16) . . ?
N2 C1 Cu1 125.70(16) . . ?
N2 C1 N1 116.4(2) . . ?
C3 C2 N1 112.0(2) . . ?
C2 C3 C4 110.1(3) . . ?
N2 C4 C3 109.4(2) . . ?
C18 C17 N2 118.1(2) . . ?
C18 C17 C22 122.2(2) . . ?
C22 C17 N2 119.5(2) . . ?
C17 C18 C23 122.7(2) . . ?
C19 C18 C17 117.3(2) . . ?
C19 C18 C23 120.0(2) . . ?
C20 C19 C18 121.7(3) . . ?
C21 C20 C19 120.3(3) . . ?
C20 C21 C22 121.1(3) . . ?
C17 C22 C26 122.8(2) . . ?
C21 C22 C17 117.5(2) . . ?
C21 C22 C26 119.7(2) . . ?
C18 C23 C24 112.2(2) . . ?
C18 C23 C25 112.3(3) . . ?
C25 C23 C24 108.8(3) . . ?
C22 C26 C27 110.6(2) . . ?
C22 C26 C28 112.0(2) . . ?
C28 C26 C27 110.9(2) . . ?
N3 C29 Cu1 127.92(16) . . ?
N3 C29 B1 106.83(18) . . ?
B1 C29 Cu1 125.19(15) . . ?
N3 C30 C32 109.0(2) . . ?
N3 C30 C33 108.9(2) . . ?
C31 C30 N3 109.9(2) . . ?
C31 C30 C32 108.5(2) . . ?
C31 C30 C33 108.4(2) . . ?
C33 C30 C32 112.1(2) . . ?
O1 C34 N3 121.9(2) . . ?
O1 C34 N4 130.3(2) . . ?
N4 C34 N3 107.73(19) . . ?
C36 C35 N4 120.4(2) . . ?
C36 C35 C40 119.5(2) . . ?
C40 C35 N4 120.0(2) . . ?
C37 C36 C35 120.3(3) . . ?
C38 C37 C36 120.1(3) . . ?
C37 C38 C39 120.0(3) . . ?
C38 C39 C40 119.9(3) . . ?
C35 C40 C39 120.2(2) . . ?
O2 C41 C42 109.1(2) . . ?
O2 C41 C43 109.5(2) . . ?
O2 C41 C44 102.76(18) . . ?
C42 C41 C43 108.7(2) . . ?
C42 C41 C44 114.4(2) . . ?
C43 C41 C44 112.1(2) . . ?
O3 C44 C41 102.82(18) . . ?
O3 C44 C45 108.2(2) . . ?
O3 C44 C46 108.2(2) . . ?
C45 C44 C41 112.8(2) . . ?
C46 C44 C41 115.5(2) . . ?
C46 C44 C45 108.9(2) . . ?
C6 C5 N1 118.6(4) . . ?
C10 C5 N1 120.6(4) . . ?
C10 C5 C6 120.7(4) . . ?
C5 C6 C11 123.0(5) . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 C11 117.9(4) . . ?
C6 C7 C8 120.6(5) . . ?
C9 C8 C7 120.3(5) . . ?
C8 C9 C10 119.8(5) . . ?
C5 C10 C14 123.1(4) . . ?
C9 C10 C5 119.6(5) . . ?
C9 C10 C14 117.3(5) . . ?
C6 C11 C12 110.8(6) . . ?
C6 C11 C13 115.7(5) . . ?
C13 C11 C12 107.3(5) . . ?
C10 C14 C15 111.7(5) . . ?
C10 C14 C16 114.8(5) . . ?
C16 C14 C15 107.0(6) . . ?
C6A C5A N1 118.5(7) . . ?
C10A C5A N1 115.8(7) . . ?
C10A C5A C6A 125.7(7) . . ?
C5A C6A C11A 122.5(9) . . ?
C7A C6A C5A 116.9(9) . . ?
C7A C6A C11A 120.6(9) . . ?
C8A C7A C6A 118.6(9) . . ?
C7A C8A C9A 122.9(10) . . ?
C10A C9A C8A 120.0(9) . . ?
C5A C10A C14A 125.9(8) . . ?
C9A C10A C5A 115.6(8) . . ?
C9A C10A C14A 118.5(7) . . ?
C6A C11A C12A 108.8(13) . . ?
C6A C11A C13A 113.4(10) . . ?
C13A C11A C12A 108.3(10) . . ?
C10A C14A C15A 110.5(9) . . ?
C10A C14A C16A 114.7(9) . . ?
C16A C14A C15A 109.2(10) . . ?
O2 B1 O3 107.02(19) . . ?
O2 B1 N4 114.82(19) . . ?
O2 B1 C29 115.83(19) . . ?
O3 B1 N4 109.46(19) . . ?
O3 B1 C29 111.93(18) . . ?
N4 B1 C29 97.61(17) . . ?

####################################################################### 
# 
# 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_s20djl05-cpd3
_database_code_depnum_ccdc_archive 'CCDC 2099329'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H52 B Cu N2 O2 S, 2(C6 H6)'
_chemical_formula_sum            'C46 H64 B Cu N2 O2 S'
_chemical_formula_weight         783.40
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4440(5)
_cell_length_b                   12.3254(5)
_cell_length_c                   19.4836(8)
_cell_angle_alpha                76.032(4)
_cell_angle_beta                 88.810(3)
_cell_angle_gamma                67.215(4)
_cell_volume                     2236.54(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.6790
_cell_measurement_theta_min      4.6050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.049

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.044
_diffrn_reflns_theta_min         4.021
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7611
_reflns_number_total             8732
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         8732
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.037
_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)+(0.0458P)²+0.9419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          
;
The asymmetric unit contains 1 molecule of the copper complex and a total of 
2 molecules of benzene. The latter present as 2 crystallographically 
independent molecule halves (each close to an inversion centre) plus 
one full benzene moiety disorder in a 50:50 ratio over 2 positions. 
The rings in the disordered solvent were refined as rigid hexagons.
;
_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
 C35-C40 \\sim C39-C38 \\sim C37-C36
 with sigma of 0.005
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C40-C35 \\sim C40A-C35A
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C40-C36 \\sim C40A-C36A
 with sigma of 0.04
 C40-C38 \\sim C40A-C38A
 with sigma of 0.04
 C39-C37 \\sim C39A-C37A
 with sigma of 0.04
 C39-C35 \\sim C39A-C35A
 with sigma of 0.04
 C37-C35 \\sim C37A-C35A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
3. Others
 Fixed Sof: C35A(0.5) H35A(0.5) C36A(0.5) H36A(0.5) C37A(0.5) H37A(0.5)
 C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) C35(0.5) H35(0.5)
 C36(0.5) H36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5)
 C40(0.5) H40(0.5)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C35A(H35A), C36A(H36A),
 C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
4.d Fitted hexagon refined as free rotating group:
 C35A(C36A,C37A,C38A,C39A,C40A), C35(C36,C37,C38,C39,C40)
4.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C)
;
_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 0.78478(3) 0.60328(3) 0.69328(2) 0.02897(9) Uani 1 1 d . . . . .
S1 S 0.97864(5) 0.62544(7) 0.68692(3) 0.04823(16) Uani 1 1 d . . . . .
O1 O 0.90106(15) 0.67077(14) 0.81977(7) 0.0377(3) Uani 1 1 d . . . . .
O2 O 1.07766(15) 0.72561(18) 0.77714(8) 0.0504(4) Uani 1 1 d . . . . .
N1 N 0.50860(15) 0.62148(14) 0.72672(8) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.59575(15) 0.52920(14) 0.63756(8) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.61410(17) 0.58306(16) 0.68677(9) 0.0248(3) Uani 1 1 d . . . . .
C2 C 0.37486(19) 0.6078(2) 0.72040(11) 0.0371(5) Uani 1 1 d . . . . .
H2A H 0.3004 0.6741 0.7337 0.045 Uiso 1 1 calc R . . . .
H2B H 0.3805 0.5320 0.7522 0.045 Uiso 1 1 calc R . . . .
C3 C 0.34409(19) 0.6084(2) 0.64510(12) 0.0395(5) Uani 1 1 d . . . . .
H3A H 0.3261 0.6881 0.6140 0.047 Uiso 1 1 calc R . . . .
H3B H 0.2618 0.5910 0.6418 0.047 Uiso 1 1 calc R . . . .
C4 C 0.46702(19) 0.5137(2) 0.62230(11) 0.0340(4) Uani 1 1 d . . . . .
H4A H 0.4746 0.4331 0.6476 0.041 Uiso 1 1 calc R . . . .
H4B H 0.4537 0.5219 0.5719 0.041 Uiso 1 1 calc R . . . .
C5 C 0.52071(17) 0.67407(17) 0.78367(9) 0.0269(4) Uani 1 1 d . . . . .
C6 C 0.57863(19) 0.59675(18) 0.85051(10) 0.0303(4) Uani 1 1 d . . . . .
C7 C 0.5720(2) 0.6507(2) 0.90681(10) 0.0364(4) Uani 1 1 d . . . . .
H7 H 0.6097 0.6017 0.9519 0.044 Uiso 1 1 calc R . . . .
C8 C 0.5109(2) 0.7747(2) 0.89668(12) 0.0393(5) Uani 1 1 d . . . . .
H8 H 0.5052 0.8084 0.9351 0.047 Uiso 1 1 calc R . . . .
C9 C 0.4580(2) 0.8495(2) 0.82990(12) 0.0378(4) Uani 1 1 d . . . . .
H9 H 0.4193 0.9334 0.8235 0.045 Uiso 1 1 calc R . . . .
C10 C 0.46167(19) 0.80095(18) 0.77200(10) 0.0321(4) Uani 1 1 d . . . . .
C11 C 0.6510(2) 0.46017(19) 0.86317(10) 0.0355(4) Uani 1 1 d . . . . .
H11 H 0.6391 0.4389 0.8191 0.043 Uiso 1 1 calc R . . . .
C12 C 0.8074(2) 0.4205(2) 0.88091(12) 0.0450(5) Uani 1 1 d . . . . .
H12A H 0.8443 0.4639 0.8437 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.8541 0.3347 0.8853 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.8218 0.4379 0.9249 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.5884(3) 0.3928(2) 0.92162(14) 0.0504(6) Uani 1 1 d . . . . .
H13A H 0.6011 0.4106 0.9657 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.6342 0.3068 0.9265 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.4907 0.4188 0.9093 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.4089(2) 0.8839(2) 0.69823(12) 0.0427(5) Uani 1 1 d . . . . .
H14 H 0.3940 0.8356 0.6683 0.051 Uiso 1 1 calc R . . . .
C15 C 0.5203(3) 0.9288(3) 0.66687(16) 0.0691(8) Uani 1 1 d . . . . .
H15A H 0.5348 0.9786 0.6944 0.104 Uiso 1 1 calc GR . . . .
H15B H 0.4901 0.9758 0.6188 0.104 Uiso 1 1 calc GR . . . .
H15C H 0.6059 0.8603 0.6677 0.104 Uiso 1 1 calc GR . . . .
C16 C 0.2709(3) 0.9915(3) 0.69670(16) 0.0670(8) Uani 1 1 d . . . . .
H16A H 0.2022 0.9619 0.7165 0.100 Uiso 1 1 calc GR . . . .
H16B H 0.2401 1.0379 0.6486 0.100 Uiso 1 1 calc GR . . . .
H16C H 0.2838 1.0422 0.7240 0.100 Uiso 1 1 calc GR . . . .
C17 C 0.70428(18) 0.48934(19) 0.59079(9) 0.0295(4) Uani 1 1 d . . . . .
C18 C 0.7953(2) 0.3665(2) 0.60741(11) 0.0369(4) Uani 1 1 d . . . . .
C19 C 0.8883(2) 0.3271(2) 0.55697(12) 0.0471(6) Uani 1 1 d . . . . .
H19 H 0.9494 0.2459 0.5660 0.057 Uiso 1 1 calc R . . . .
C20 C 0.8901(2) 0.4067(3) 0.49455(12) 0.0512(6) Uani 1 1 d . . . . .
H20 H 0.9508 0.3786 0.4612 0.061 Uiso 1 1 calc R . . . .
C21 C 0.8027(2) 0.5279(3) 0.48081(11) 0.0462(6) Uani 1 1 d . . . . .
H21 H 0.8075 0.5810 0.4389 0.055 Uiso 1 1 calc R . . . .
C22 C 0.7066(2) 0.5728(2) 0.52869(10) 0.0353(4) Uani 1 1 d . . . . .
C23 C 0.8033(2) 0.2798(2) 0.67886(13) 0.0491(6) Uani 1 1 d . . . . .
H23 H 0.7183 0.3168 0.7016 0.059 Uiso 1 1 calc R . . . .
C24 C 0.9274(3) 0.2649(3) 0.72609(15) 0.0702(9) Uani 1 1 d . . . . .
H24A H 1.0124 0.2269 0.7055 0.105 Uiso 1 1 calc GR . . . .
H24B H 0.9279 0.2151 0.7724 0.105 Uiso 1 1 calc GR . . . .
H24C H 0.9197 0.3434 0.7299 0.105 Uiso 1 1 calc GR . . . .
C25 C 0.8124(3) 0.1558(3) 0.67391(17) 0.0704(8) Uani 1 1 d . . . . .
H25A H 0.8989 0.1145 0.6556 0.106 Uiso 1 1 calc GR . . . .
H25B H 0.7362 0.1660 0.6428 0.106 Uiso 1 1 calc GR . . . .
H25C H 0.8079 0.1086 0.7202 0.106 Uiso 1 1 calc GR . . . .
C26 C 0.6137(2) 0.7069(2) 0.51378(11) 0.0415(5) Uani 1 1 d . . . . .
H26 H 0.5618 0.7193 0.5557 0.050 Uiso 1 1 calc R . . . .
C27 C 0.6983(3) 0.7859(3) 0.50362(14) 0.0594(7) Uani 1 1 d . . . . .
H27A H 0.7661 0.7576 0.5433 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.6371 0.8689 0.5004 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.7449 0.7811 0.4608 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.5065(3) 0.7480(3) 0.45077(15) 0.0584(7) Uani 1 1 d . . . . .
H28A H 0.5537 0.7387 0.4084 0.088 Uiso 1 1 calc GR . . . .
H28B H 0.4462 0.8319 0.4452 0.088 Uiso 1 1 calc GR . . . .
H28C H 0.4523 0.6992 0.4591 0.088 Uiso 1 1 calc GR . . . .
C29 C 0.9250(2) 0.7394(2) 0.86586(11) 0.0381(5) Uani 1 1 d . . . . .
C30 C 0.9091(3) 0.6823(3) 0.94178(12) 0.0585(7) Uani 1 1 d . . . . .
H30A H 0.8136 0.6932 0.9470 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.9363 0.7206 0.9730 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.9672 0.5970 0.9536 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.8171(3) 0.8673(3) 0.84189(18) 0.0624(7) Uani 1 1 d . . . . .
H31A H 0.8319 0.9038 0.7946 0.094 Uiso 1 1 calc GR . . . .
H31B H 0.8246 0.9139 0.8734 0.094 Uiso 1 1 calc GR . . . .
H31C H 0.7258 0.8658 0.8423 0.094 Uiso 1 1 calc GR . . . .
C32 C 1.0734(2) 0.7309(3) 0.85082(12) 0.0469(6) Uani 1 1 d . . . . .
C33 C 1.1867(3) 0.6122(4) 0.89401(16) 0.0834(12) Uani 1 1 d . . . . .
H33A H 1.2735 0.5994 0.8729 0.125 Uiso 1 1 calc GR . . . .
H33B H 1.1607 0.5454 0.8943 0.125 Uiso 1 1 calc GR . . . .
H33C H 1.1966 0.6175 0.9418 0.125 Uiso 1 1 calc GR . . . .
C34 C 1.1044(3) 0.8367(4) 0.85859(18) 0.0782(10) Uani 1 1 d . . . . .
H34A H 1.1986 0.8234 0.8479 0.117 Uiso 1 1 calc GR . . . .
H34B H 1.0927 0.8444 0.9064 0.117 Uiso 1 1 calc GR . . . .
H34C H 1.0416 0.9098 0.8264 0.117 Uiso 1 1 calc GR . . . .
B1 B 0.9855(2) 0.6754(2) 0.76511(12) 0.0346(5) Uani 1 1 d . . . . .
C35A C 0.4839(8) 1.1672(9) 0.8113(7) 0.078(3) Uani 0.5 1 d D . P A 2
H35A H 0.5654 1.1297 0.7910 0.094 Uiso 0.5 1 calc R . P A 2
C36A C 0.3709(14) 1.2614(9) 0.7692(3) 0.079(3) Uani 0.5 1 d DG . P A 2
H36A H 0.3769 1.2870 0.7207 0.095 Uiso 0.5 1 calc R . P A 2
C37A C 0.2491(9) 1.3175(6) 0.7996(5) 0.063(2) Uani 0.5 1 d DG . P A 2
H37A H 0.1736 1.3805 0.7714 0.076 Uiso 0.5 1 calc R . P A 2
C38A C 0.2402(5) 1.2792(7) 0.8721(5) 0.065(2) Uani 0.5 1 d DG . P A 2
H38A H 0.1587 1.3167 0.8924 0.078 Uiso 0.5 1 calc R . P A 2
C39A C 0.3531(11) 1.1850(7) 0.9142(2) 0.068(2) Uani 0.5 1 d DG . P A 2
H39A H 0.3471 1.1594 0.9626 0.082 Uiso 0.5 1 calc R . P A 2
C40A C 0.4749(7) 1.1289(5) 0.8838(6) 0.070(3) Uani 0.5 1 d DG . P A 2
H40A H 0.5505 1.0659 0.9119 0.084 Uiso 0.5 1 calc R . P A 2
C35 C 0.4394(8) 1.2232(8) 0.7734(3) 0.066(2) Uani 0.5 1 d D . P B 1
H35 H 0.4890 1.2178 0.7334 0.079 Uiso 0.5 1 calc R . P B 1
C36 C 0.3015(9) 1.3052(5) 0.7673(4) 0.060(2) Uani 0.5 1 d DG . P B 1
H36 H 0.2588 1.3547 0.7230 0.072 Uiso 0.5 1 calc R . P B 1
C37 C 0.2273(5) 1.3132(8) 0.8272(7) 0.065(2) Uani 0.5 1 d DG . P B 1
H37 H 0.1350 1.3681 0.8230 0.078 Uiso 0.5 1 calc R . P B 1
C38 C 0.2910(12) 1.2393(10) 0.8933(4) 0.087(4) Uani 0.5 1 d DG . P B 1
H38 H 0.2414 1.2447 0.9334 0.104 Uiso 0.5 1 calc R . P B 1
C39 C 0.4289(13) 1.1573(8) 0.8995(3) 0.068(3) Uani 0.5 1 d DG . P B 1
H39 H 0.4716 1.1078 0.9437 0.081 Uiso 0.5 1 calc R . P B 1
C40 C 0.5031(5) 1.1492(7) 0.8396(5) 0.068(3) Uani 0.5 1 d DG . P B 1
H40 H 0.5954 1.0944 0.8437 0.081 Uiso 0.5 1 calc R . P B 1
C41 C 0.8651(4) 1.0078(3) 1.0001(2) 0.0776(10) Uani 1 1 d . . . . .
H41 H 0.7737 1.0133 1.0003 0.093 Uiso 1 1 calc R . . . .
C42 C 0.9046(4) 1.0766(3) 0.9448(2) 0.0762(10) Uani 1 1 d . . . . .
H42 H 0.8397 1.1286 0.9072 0.091 Uiso 1 1 calc R . . . .
C43 C 1.0384(4) 1.0703(3) 0.9438(2) 0.0788(9) Uani 1 1 d . . . . .
H43 H 1.0642 1.1178 0.9060 0.095 Uiso 1 1 calc R . . . .
C44 C 0.9132(3) 0.9552(3) 0.54012(18) 0.0658(7) Uani 1 1 d . . . . .
H44 H 0.8539 0.9257 0.5673 0.079 Uiso 1 1 calc R . . . .
C45 C 1.0489(3) 0.9169(3) 0.56406(18) 0.0735(9) Uani 1 1 d . . . . .
H45 H 1.0831 0.8599 0.6074 0.088 Uiso 1 1 calc R . . . .
C46 C 1.1353(3) 0.9625(4) 0.5241(2) 0.0821(10) Uani 1 1 d . . . . .
H46 H 1.2275 0.9372 0.5410 0.098 Uiso 1 1 calc R . . . .


_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 S1 2.1426(5) . ?
Cu1 C1 1.9038(17) . ?
S1 B1 1.788(2) . ?
O1 C29 1.457(2) . ?
O1 B1 1.373(2) . ?
O2 C32 1.452(2) . ?
O2 B1 1.381(3) . ?
N1 C1 1.335(2) . ?
N1 C2 1.481(2) . ?
N1 C5 1.444(2) . ?
N2 C1 1.345(2) . ?
N2 C4 1.475(2) . ?
N2 C17 1.449(2) . ?
C2 C3 1.506(3) . ?
C3 C4 1.508(3) . ?
C5 C6 1.399(3) . ?
C5 C10 1.402(3) . ?
C6 C7 1.401(3) . ?
C6 C11 1.513(3) . ?
C7 C8 1.372(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.392(3) . ?
C10 C14 1.517(3) . ?
C11 C12 1.533(3) . ?
C11 C13 1.532(3) . ?
C14 C15 1.530(3) . ?
C14 C16 1.530(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.393(3) . ?
C18 C19 1.404(3) . ?
C18 C23 1.518(3) . ?
C19 C20 1.371(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.401(3) . ?
C22 C26 1.515(3) . ?
C23 C24 1.531(4) . ?
C23 C25 1.520(4) . ?
C26 C27 1.528(3) . ?
C26 C28 1.528(3) . ?
C29 C30 1.513(3) . ?
C29 C31 1.505(3) . ?
C29 C32 1.539(3) . ?
C32 C33 1.534(4) . ?
C32 C34 1.500(4) . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C36A C37A 1.3900 . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C41 C42 1.366(5) . ?
C41 C43 1.386(5) 2_777 ?
C42 C43 1.369(5) . ?
C43 C41 1.386(5) 2_777 ?
C44 C45 1.361(4) . ?
C44 C46 1.366(5) 2_776 ?
C45 C46 1.374(5) . ?
C46 C44 1.366(5) 2_776 ?

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
C1 Cu1 S1 172.81(5) . . ?
B1 S1 Cu1 101.43(7) . . ?
B1 O1 C29 107.07(16) . . ?
B1 O2 C32 107.25(16) . . ?
C1 N1 C2 124.27(15) . . ?
C1 N1 C5 121.36(14) . . ?
C5 N1 C2 114.26(14) . . ?
C1 N2 C4 125.38(15) . . ?
C1 N2 C17 119.80(14) . . ?
C17 N2 C4 114.67(14) . . ?
N1 C1 Cu1 124.50(13) . . ?
N1 C1 N2 117.05(15) . . ?
N2 C1 Cu1 118.43(12) . . ?
N1 C2 C3 109.59(15) . . ?
C2 C3 C4 109.43(17) . . ?
N2 C4 C3 109.69(16) . . ?
C6 C5 N1 118.86(17) . . ?
C6 C5 C10 122.07(17) . . ?
C10 C5 N1 118.76(16) . . ?
C5 C6 C7 117.41(18) . . ?
C5 C6 C11 122.83(17) . . ?
C7 C6 C11 119.73(18) . . ?
C8 C7 C6 121.22(19) . . ?
C7 C8 C9 120.43(19) . . ?
C8 C9 C10 120.8(2) . . ?
C5 C10 C14 121.44(18) . . ?
C9 C10 C5 117.97(18) . . ?
C9 C10 C14 120.53(19) . . ?
C6 C11 C12 109.67(18) . . ?
C6 C11 C13 112.04(17) . . ?
C13 C11 C12 110.95(18) . . ?
C10 C14 C15 109.5(2) . . ?
C10 C14 C16 113.2(2) . . ?
C15 C14 C16 110.4(2) . . ?
C18 C17 N2 118.41(17) . . ?
C22 C17 N2 118.40(18) . . ?
C22 C17 C18 123.00(18) . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C23 122.46(17) . . ?
C19 C18 C23 120.1(2) . . ?
C20 C19 C18 120.8(2) . . ?
C19 C20 C21 120.5(2) . . ?
C20 C21 C22 121.4(2) . . ?
C17 C22 C21 116.9(2) . . ?
C17 C22 C26 122.27(18) . . ?
C21 C22 C26 120.8(2) . . ?
C18 C23 C24 109.7(2) . . ?
C18 C23 C25 113.8(2) . . ?
C25 C23 C24 109.9(2) . . ?
C22 C26 C27 111.8(2) . . ?
C22 C26 C28 112.3(2) . . ?
C28 C26 C27 110.90(19) . . ?
O1 C29 C30 109.16(18) . . ?
O1 C29 C31 106.92(18) . . ?
O1 C29 C32 102.33(16) . . ?
C30 C29 C32 114.68(19) . . ?
C31 C29 C30 110.5(2) . . ?
C31 C29 C32 112.6(2) . . ?
O2 C32 C29 101.62(16) . . ?
O2 C32 C33 107.1(2) . . ?
O2 C32 C34 109.8(2) . . ?
C33 C32 C29 112.8(2) . . ?
C34 C32 C29 115.6(2) . . ?
C34 C32 C33 109.3(2) . . ?
O1 B1 S1 125.45(16) . . ?
O1 B1 O2 111.48(18) . . ?
O2 B1 S1 123.06(15) . . ?
C36A C35A C40A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C36 C35 C40 120.0 . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
C42 C41 C43 119.7(3) . 2_777 ?
C41 C42 C43 121.0(3) . . ?
C42 C43 C41 119.3(4) . 2_777 ?
C45 C44 C46 119.5(3) . 2_776 ?
C44 C45 C46 119.9(3) . . ?
C44 C46 C45 120.6(3) 2_776 . ?

####################################################################### 
# 
# 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_s20djl15-cpd4
_database_code_depnum_ccdc_archive 'CCDC 2099330'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H62 B Cu N4 O3, C6 H6'
_chemical_formula_sum            'C54 H68 B Cu N4 O3'
_chemical_formula_weight         895.47
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colourless plate'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.10410(10)
_cell_length_b                   20.9155(2)
_cell_length_c                   19.0050(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.2940(10)
_cell_angle_gamma                90
_cell_volume                     4973.38(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20530
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8740
_cell_measurement_theta_min      4.2040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.048
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.162
_diffrn_reflns_theta_min         3.224
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8893
_reflns_number_total             9839
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.032
_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)+(0.0430P)²+2.1196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          
;
One molecule of benzene is present, as a guest, in the asymmetric.
 

;
_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.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_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 0.40423(2) 0.29019(2) 0.71041(2) 0.01879(6) Uani 1 1 d . . . . .
O1 O 0.52404(8) 0.48414(5) 0.88898(5) 0.0259(2) Uani 1 1 d . . . . .
O2 O 0.19566(7) 0.39905(5) 0.74021(5) 0.02389(19) Uani 1 1 d . . . . .
O3 O 0.26761(8) 0.34517(5) 0.85150(5) 0.02395(19) Uani 1 1 d . . . . .
N1 N 0.37484(9) 0.17016(5) 0.62469(6) 0.0201(2) Uani 1 1 d . . . . .
N2 N 0.44922(9) 0.25363(5) 0.57953(6) 0.0211(2) Uani 1 1 d . . . . .
N3 N 0.47988(8) 0.39244(5) 0.81446(6) 0.0191(2) Uani 1 1 d . . . . .
N4 N 0.34852(9) 0.45062(5) 0.83882(6) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.40849(10) 0.23107(6) 0.63179(7) 0.0189(2) Uani 1 1 d . . . . .
C2 C 0.38804(12) 0.12476(6) 0.56782(8) 0.0256(3) Uani 1 1 d . . . . .
H2A H 0.3211 0.1212 0.5286 0.031 Uiso 1 1 calc R . . . .
H2B H 0.4061 0.0828 0.5897 0.031 Uiso 1 1 calc R . . . .
C3 C 0.47477(12) 0.14705(7) 0.53612(8) 0.0294(3) Uani 1 1 d . . . . .
H3A H 0.4738 0.1216 0.4933 0.035 Uiso 1 1 calc R . . . .
H3B H 0.5442 0.1422 0.5724 0.035 Uiso 1 1 calc R . . . .
C4 C 0.45494(12) 0.21652(7) 0.51461(8) 0.0278(3) Uani 1 1 d . . . . .
H4A H 0.5124 0.2327 0.4971 0.033 Uiso 1 1 calc R . . . .
H4B H 0.3884 0.2208 0.4752 0.033 Uiso 1 1 calc R . . . .
C5 C 0.32610(11) 0.14235(6) 0.67657(7) 0.0219(3) Uani 1 1 d . . . . .
C6 C 0.21712(11) 0.12724(7) 0.65159(8) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.17217(13) 0.09535(7) 0.69986(9) 0.0332(3) Uani 1 1 d . . . . .
H7 H 0.0999 0.0850 0.6844 0.040 Uiso 1 1 calc R . . . .
C8 C 0.23326(14) 0.07906(8) 0.76987(9) 0.0362(3) Uani 1 1 d . . . . .
H8 H 0.2024 0.0574 0.8011 0.043 Uiso 1 1 calc R . . . .
C9 C 0.34026(14) 0.09489(7) 0.79371(8) 0.0339(3) Uani 1 1 d . . . . .
H9 H 0.3803 0.0842 0.8414 0.041 Uiso 1 1 calc R . . . .
C10 C 0.39000(12) 0.12644(7) 0.74825(8) 0.0265(3) Uani 1 1 d . . . . .
C11 C 0.14537(11) 0.14328(7) 0.57456(8) 0.0288(3) Uani 1 1 d . . . . .
H11 H 0.1899 0.1632 0.5474 0.035 Uiso 1 1 calc R . . . .
C12 C 0.09640(15) 0.08247(8) 0.53317(9) 0.0408(4) Uani 1 1 d . . . . .
H12A H 0.1524 0.0532 0.5322 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.0560 0.0932 0.4836 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.0501 0.0629 0.5577 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.05849(15) 0.19123(9) 0.57727(10) 0.0450(4) Uani 1 1 d . . . . .
H13A H 0.0172 0.1743 0.6071 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.0126 0.1988 0.5282 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.0911 0.2307 0.5982 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.50883(13) 0.14056(8) 0.77673(8) 0.0340(3) Uani 1 1 d . . . . .
H14 H 0.5241 0.1765 0.7484 0.041 Uiso 1 1 calc R . . . .
C15 C 0.57360(18) 0.08404(15) 0.76548(18) 0.0937(12) Uani 1 1 d . . . . .
H15A H 0.5585 0.0478 0.7918 0.141 Uiso 1 1 calc GR . . . .
H15B H 0.6483 0.0942 0.7836 0.141 Uiso 1 1 calc GR . . . .
H15C H 0.5553 0.0741 0.7139 0.141 Uiso 1 1 calc GR . . . .
C16 C 0.54488(18) 0.15912(11) 0.85782(11) 0.0556(5) Uani 1 1 d . . . . .
H16A H 0.4992 0.1922 0.8663 0.083 Uiso 1 1 calc GR . . . .
H16B H 0.6172 0.1744 0.8709 0.083 Uiso 1 1 calc GR . . . .
H16C H 0.5410 0.1225 0.8873 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.48783(12) 0.31852(7) 0.58492(7) 0.0257(3) Uani 1 1 d . . . . .
C18 C 0.41432(15) 0.36876(7) 0.56502(8) 0.0345(3) Uani 1 1 d . . . . .
C19 C 0.4560(2) 0.43054(8) 0.57045(11) 0.0528(5) Uani 1 1 d . . . . .
H19 H 0.4095 0.4652 0.5585 0.063 Uiso 1 1 calc R . . . .
C20 C 0.5647(2) 0.44130(9) 0.59323(13) 0.0631(6) Uani 1 1 d . . . . .
H20 H 0.5904 0.4830 0.5963 0.076 Uiso 1 1 calc R . . . .
C21 C 0.63554(18) 0.39109(9) 0.61148(11) 0.0513(5) Uani 1 1 d . . . . .
H21 H 0.7086 0.3991 0.6268 0.062 Uiso 1 1 calc R . . . .
C22 C 0.59873(13) 0.32825(8) 0.60720(8) 0.0333(3) Uani 1 1 d . . . . .
C23 C 0.29522(15) 0.35789(9) 0.53412(9) 0.0401(4) Uani 1 1 d . . . . .
H23 H 0.2812 0.3124 0.5397 0.048 Uiso 1 1 calc R . . . .
C24 C 0.2594(2) 0.37352(13) 0.45238(11) 0.0627(6) Uani 1 1 d . . . . .
H24A H 0.2719 0.4180 0.4456 0.094 Uiso 1 1 calc GR . . . .
H24B H 0.1846 0.3644 0.4322 0.094 Uiso 1 1 calc GR . . . .
H24C H 0.2992 0.3480 0.4277 0.094 Uiso 1 1 calc GR . . . .
C25 C 0.2306(2) 0.39627(16) 0.57365(13) 0.0801(9) Uani 1 1 d . . . . .
H25A H 0.2499 0.3836 0.6245 0.120 Uiso 1 1 calc GR . . . .
H25B H 0.1558 0.3885 0.5510 0.120 Uiso 1 1 calc GR . . . .
H25C H 0.2452 0.4410 0.5705 0.120 Uiso 1 1 calc GR . . . .
C26 C 0.67764(13) 0.27322(9) 0.62655(9) 0.0364(4) Uani 1 1 d . . . . .
H26 H 0.6369 0.2333 0.6147 0.044 Uiso 1 1 calc R . . . .
C27 C 0.75579(16) 0.27546(12) 0.58049(12) 0.0553(5) Uani 1 1 d . . . . .
H27A H 0.7165 0.2743 0.5291 0.083 Uiso 1 1 calc GR . . . .
H27B H 0.8030 0.2393 0.5924 0.083 Uiso 1 1 calc GR . . . .
H27C H 0.7968 0.3142 0.5911 0.083 Uiso 1 1 calc GR . . . .
C28 C 0.73822(19) 0.27217(13) 0.70876(11) 0.0593(5) Uani 1 1 d . . . . .
H28A H 0.7778 0.3112 0.7221 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.7866 0.2366 0.7192 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.6883 0.2681 0.7366 0.089 Uiso 1 1 calc GR . . . .
C29 C 0.39802(10) 0.35809(6) 0.77670(7) 0.0195(2) Uani 1 1 d . . . . .
C30 C 0.45374(10) 0.44931(6) 0.85317(7) 0.0194(2) Uani 1 1 d . . . . .
C31 C 0.59250(10) 0.38002(6) 0.82863(7) 0.0207(2) Uani 1 1 d . . . . .
C32 C 0.63535(12) 0.32651(7) 0.86918(8) 0.0283(3) Uani 1 1 d . . . . .
H32 H 0.5910 0.2970 0.8823 0.034 Uiso 1 1 calc R . . . .
C33 C 0.74532(13) 0.31703(8) 0.89030(9) 0.0352(3) Uani 1 1 d . . . . .
H33 H 0.7747 0.2809 0.9172 0.042 Uiso 1 1 calc R . . . .
C34 C 0.81067(12) 0.36104(9) 0.87147(9) 0.0350(3) Uani 1 1 d . . . . .
H34 H 0.8843 0.3549 0.8864 0.042 Uiso 1 1 calc R . . . .
C35 C 0.76734(12) 0.41422(8) 0.83045(9) 0.0337(3) Uani 1 1 d . . . . .
H35 H 0.8119 0.4435 0.8174 0.040 Uiso 1 1 calc R . . . .
C36 C 0.65757(11) 0.42434(7) 0.80850(8) 0.0270(3) Uani 1 1 d . . . . .
H36 H 0.6282 0.4601 0.7808 0.032 Uiso 1 1 calc R . . . .
C37 C 0.30103(10) 0.50048(6) 0.86947(7) 0.0206(2) Uani 1 1 d . . . . .
C38 C 0.32743(11) 0.50906(6) 0.94527(7) 0.0233(3) Uani 1 1 d . . . . .
H38 H 0.3790 0.4832 0.9767 0.028 Uiso 1 1 calc R . . . .
C39 C 0.27682(12) 0.55618(7) 0.97421(8) 0.0289(3) Uani 1 1 d . . . . .
H39 H 0.2940 0.5615 1.0250 0.035 Uiso 1 1 calc R . . . .
C40 C 0.20105(13) 0.59515(8) 0.92770(9) 0.0354(3) Uani 1 1 d . . . . .
H40 H 0.1664 0.6262 0.9471 0.042 Uiso 1 1 calc R . . . .
C41 C 0.17692(14) 0.58775(8) 0.85218(9) 0.0385(4) Uani 1 1 d . . . . .
H41 H 0.1271 0.6146 0.8209 0.046 Uiso 1 1 calc R . . . .
C42 C 0.22666(12) 0.54036(7) 0.82273(8) 0.0300(3) Uani 1 1 d . . . . .
H42 H 0.2101 0.5355 0.7719 0.036 Uiso 1 1 calc R . . . .
C43 C 0.10958(11) 0.36957(7) 0.76034(9) 0.0298(3) Uani 1 1 d . . . . .
C44 C 0.16713(12) 0.31603(7) 0.81449(8) 0.0282(3) Uani 1 1 d . . . . .
C45 C 0.02796(14) 0.34594(10) 0.69025(11) 0.0499(5) Uani 1 1 d . . . . .
H45A H -0.0072 0.3819 0.6618 0.075 Uiso 1 1 calc GR . . . .
H45B H -0.0240 0.3196 0.7029 0.075 Uiso 1 1 calc GR . . . .
H45C H 0.0635 0.3214 0.6619 0.075 Uiso 1 1 calc GR . . . .
C46 C 0.05661(14) 0.41883(8) 0.79768(11) 0.0427(4) Uani 1 1 d . . . . .
H46A H 0.1059 0.4313 0.8440 0.064 Uiso 1 1 calc GR . . . .
H46B H -0.0059 0.4004 0.8060 0.064 Uiso 1 1 calc GR . . . .
H46C H 0.0366 0.4557 0.7665 0.064 Uiso 1 1 calc GR . . . .
C47 C 0.18633(13) 0.25603(7) 0.77455(10) 0.0357(3) Uani 1 1 d . . . . .
H47A H 0.2163 0.2678 0.7360 0.054 Uiso 1 1 calc GR . . . .
H47B H 0.1197 0.2342 0.7536 0.054 Uiso 1 1 calc GR . . . .
H47C H 0.2351 0.2283 0.8089 0.054 Uiso 1 1 calc GR . . . .
C48 C 0.11260(15) 0.29789(8) 0.87226(11) 0.0415(4) Uani 1 1 d . . . . .
H48A H 0.1512 0.2636 0.9021 0.062 Uiso 1 1 calc GR . . . .
H48B H 0.0406 0.2844 0.8481 0.062 Uiso 1 1 calc GR . . . .
H48C H 0.1116 0.3342 0.9029 0.062 Uiso 1 1 calc GR . . . .
B1 B 0.29331(11) 0.38820(7) 0.79843(8) 0.0198(3) Uani 1 1 d . . . . .
C49 C 0.03696(19) 0.57421(12) 0.65176(13) 0.0632(6) Uani 1 1 d . . . . .
H49 H 0.0130 0.5537 0.6873 0.076 Uiso 1 1 calc R . . . .
C50 C 0.0763(3) 0.53926(13) 0.60613(17) 0.0817(8) Uani 1 1 d . . . . .
H50 H 0.0830 0.4952 0.6121 0.098 Uiso 1 1 calc R . . . .
C51 C 0.1064(3) 0.56872(17) 0.5507(2) 0.0991(11) Uani 1 1 d . . . . .
H51 H 0.1305 0.5447 0.5176 0.119 Uiso 1 1 calc R . . . .
C52 C 0.1002(3) 0.63596(16) 0.54457(19) 0.0900(9) Uani 1 1 d . . . . .
H52 H 0.1190 0.6573 0.5073 0.108 Uiso 1 1 calc R . . . .
C53 C 0.0660(2) 0.66812(13) 0.59464(19) 0.0812(8) Uani 1 1 d . . . . .
H53 H 0.0657 0.7126 0.5934 0.097 Uiso 1 1 calc R . . . .
C54 C 0.0319(2) 0.63832(12) 0.64673(14) 0.0659(6) Uani 1 1 d . . . . .
H54 H 0.0053 0.6620 0.6788 0.079 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.9530(13) . ?
Cu1 C29 1.9163(13) . ?
O1 C30 1.2124(16) . ?
O2 C43 1.4337(16) . ?
O2 B1 1.4393(17) . ?
O3 C44 1.4315(17) . ?
O3 B1 1.4637(17) . ?
N1 C1 1.3416(17) . ?
N1 C2 1.4870(16) . ?
N1 C5 1.4467(17) . ?
N2 C1 1.3450(17) . ?
N2 C4 1.4783(16) . ?
N2 C17 1.4414(17) . ?
N3 C29 1.3130(17) . ?
N3 C30 1.4912(15) . ?
N3 C31 1.4429(16) . ?
N4 C30 1.3238(17) . ?
N4 C37 1.4246(16) . ?
N4 B1 1.5772(17) . ?
C2 C3 1.5097(19) . ?
C3 C4 1.511(2) . ?
C5 C6 1.401(2) . ?
C5 C10 1.4104(19) . ?
C6 C7 1.398(2) . ?
C6 C11 1.5235(19) . ?
C7 C8 1.376(2) . ?
C8 C9 1.379(2) . ?
C9 C10 1.394(2) . ?
C10 C14 1.518(2) . ?
C11 C12 1.532(2) . ?
C11 C13 1.530(2) . ?
C14 C15 1.507(3) . ?
C14 C16 1.522(2) . ?
C17 C18 1.399(2) . ?
C17 C22 1.402(2) . ?
C18 C19 1.395(2) . ?
C18 C23 1.512(3) . ?
C19 C20 1.378(3) . ?
C20 C21 1.376(3) . ?
C21 C22 1.394(2) . ?
C22 C26 1.518(2) . ?
C23 C24 1.519(2) . ?
C23 C25 1.518(3) . ?
C26 C27 1.533(2) . ?
C26 C28 1.528(3) . ?
C29 B1 1.6693(18) . ?
C31 C32 1.380(2) . ?
C31 C36 1.3879(19) . ?
C32 C33 1.390(2) . ?
C33 C34 1.375(2) . ?
C34 C35 1.380(2) . ?
C35 C36 1.390(2) . ?
C37 C38 1.3895(19) . ?
C37 C42 1.3856(19) . ?
C38 C39 1.3895(19) . ?
C39 C40 1.382(2) . ?
C40 C41 1.383(2) . ?
C41 C42 1.392(2) . ?
C43 C44 1.556(2) . ?
C43 C45 1.522(2) . ?
C43 C46 1.530(2) . ?
C44 C47 1.526(2) . ?
C44 C48 1.525(2) . ?
C49 C50 1.348(4) . ?
C49 C54 1.345(3) . ?
C50 C51 1.376(4) . ?
C51 C52 1.412(4) . ?
C52 C53 1.346(4) . ?
C53 C54 1.353(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Cu1 C1 171.39(5) . . ?
C43 O2 B1 108.49(10) . . ?
C44 O3 B1 106.84(10) . . ?
C1 N1 C2 125.01(11) . . ?
C1 N1 C5 120.78(10) . . ?
C5 N1 C2 114.14(10) . . ?
C1 N2 C4 124.18(11) . . ?
C1 N2 C17 119.07(11) . . ?
C17 N2 C4 116.73(11) . . ?
C29 N3 C30 115.84(10) . . ?
C29 N3 C31 128.88(11) . . ?
C31 N3 C30 115.07(10) . . ?
C30 N4 C37 119.06(11) . . ?
C30 N4 B1 112.46(10) . . ?
C37 N4 B1 127.74(10) . . ?
N1 C1 Cu1 126.50(9) . . ?
N1 C1 N2 116.72(11) . . ?
N2 C1 Cu1 116.78(9) . . ?
N1 C2 C3 110.91(11) . . ?
C2 C3 C4 108.40(12) . . ?
N2 C4 C3 109.05(11) . . ?
C6 C5 N1 118.15(12) . . ?
C6 C5 C10 121.80(13) . . ?
C10 C5 N1 119.84(12) . . ?
C5 C6 C11 123.50(12) . . ?
C7 C6 C5 118.11(13) . . ?
C7 C6 C11 118.39(13) . . ?
C8 C7 C6 121.00(15) . . ?
C7 C8 C9 120.04(14) . . ?
C8 C9 C10 121.81(14) . . ?
C5 C10 C14 123.38(13) . . ?
C9 C10 C5 117.24(14) . . ?
C9 C10 C14 119.36(13) . . ?
C6 C11 C12 110.81(13) . . ?
C6 C11 C13 111.40(13) . . ?
C13 C11 C12 111.05(14) . . ?
C10 C14 C16 112.80(15) . . ?
C15 C14 C10 110.99(15) . . ?
C15 C14 C16 108.99(17) . . ?
C18 C17 N2 119.27(13) . . ?
C18 C17 C22 122.74(14) . . ?
C22 C17 N2 117.93(13) . . ?
C17 C18 C23 122.68(14) . . ?
C19 C18 C17 116.92(17) . . ?
C19 C18 C23 120.28(17) . . ?
C20 C19 C18 121.32(19) . . ?
C21 C20 C19 120.75(17) . . ?
C20 C21 C22 120.59(19) . . ?
C17 C22 C26 122.23(13) . . ?
C21 C22 C17 117.65(17) . . ?
C21 C22 C26 120.12(16) . . ?
C18 C23 C24 109.51(16) . . ?
C18 C23 C25 113.04(18) . . ?
C25 C23 C24 110.14(17) . . ?
C22 C26 C27 111.17(16) . . ?
C22 C26 C28 111.60(14) . . ?
C28 C26 C27 110.62(15) . . ?
N3 C29 Cu1 125.26(9) . . ?
N3 C29 B1 104.86(10) . . ?
B1 C29 Cu1 129.86(9) . . ?
O1 C30 N3 120.58(11) . . ?
O1 C30 N4 132.39(12) . . ?
N4 C30 N3 107.03(10) . . ?
C32 C31 N3 118.29(12) . . ?
C32 C31 C36 120.95(13) . . ?
C36 C31 N3 120.43(12) . . ?
C31 C32 C33 119.44(14) . . ?
C34 C33 C32 120.11(14) . . ?
C33 C34 C35 120.21(14) . . ?
C34 C35 C36 120.50(14) . . ?
C31 C36 C35 118.79(14) . . ?
C38 C37 N4 120.93(12) . . ?
C42 C37 N4 119.21(12) . . ?
C42 C37 C38 119.86(12) . . ?
C39 C38 C37 120.06(13) . . ?
C40 C39 C38 120.12(13) . . ?
C39 C40 C41 119.79(13) . . ?
C40 C41 C42 120.45(14) . . ?
C37 C42 C41 119.67(13) . . ?
O2 C43 C44 102.77(11) . . ?
O2 C43 C45 108.07(13) . . ?
O2 C43 C46 109.61(12) . . ?
C45 C43 C44 114.94(14) . . ?
C45 C43 C46 109.09(14) . . ?
C46 C43 C44 112.06(13) . . ?
O3 C44 C43 102.28(11) . . ?
O3 C44 C47 109.33(12) . . ?
O3 C44 C48 108.15(13) . . ?
C47 C44 C43 112.46(13) . . ?
C48 C44 C43 114.61(13) . . ?
C48 C44 C47 109.59(13) . . ?
O2 B1 O3 107.01(11) . . ?
O2 B1 N4 114.71(11) . . ?
O2 B1 C29 118.53(11) . . ?
O3 B1 N4 109.87(10) . . ?
O3 B1 C29 108.24(10) . . ?
N4 B1 C29 98.10(10) . . ?
C54 C49 C50 121.0(3) . . ?
C49 C50 C51 120.1(3) . . ?
C50 C51 C52 119.1(3) . . ?
C53 C52 C51 117.6(3) . . ?
C52 C53 C54 122.6(3) . . ?
C49 C54 C53 119.4(2) . . ?

