# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1442819'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H50 B Cu N4 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         843.23

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   12.0830(5)
_cell_length_b                   23.5983(9)
_cell_length_c                   15.6640(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.1216(15)
_cell_angle_gamma                90
_cell_volume                     4396.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.3390
_cell_measurement_theta_max      29.2402
_cell_measurement_temperature    123.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768

_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.79

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            132659
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_full        31.06
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             14054
_reflns_number_gt                10422
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0992
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         14054
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+3.1976P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.86268(2) 0.10850(2) 0.29260(2) 0.01476(5) Uani d . . . 1 . .
B B1 1.03270(15) 0.20615(8) 0.39856(12) 0.0160(3) Uani d . . . 1 . .
C C1 0.82056(13) 0.03329(7) 0.09818(10) 0.0173(3) Uani d . . . 1 . .
C C2 0.79667(15) 0.05371(8) 0.01357(12) 0.0253(4) Uani d . . . 1 . .
H H2 0.8412 0.0833 -0.0039 0.03 Uiso calc U . R 1 . .
C C3 0.70828(17) 0.03129(9) -0.04567(13) 0.0320(4) Uani d . . . 1 . .
H H3 0.6932 0.0455 -0.1033 0.038 Uiso calc U . R 1 . .
C C4 0.64226(15) -0.01148(9) -0.02122(13) 0.0302(4) Uani d . . . 1 . .
H H4 0.5811 -0.0262 -0.0616 0.036 Uiso calc U . R 1 . .
C C5 0.66565(16) -0.03273(8) 0.06216(13) 0.0283(4) Uani d . . . 1 . .
H H5 0.6211 -0.0625 0.0789 0.034 Uiso calc U . R 1 . .
C C6 0.75438(15) -0.01068(8) 0.12180(12) 0.0237(4) Uani d . . . 1 . .
H H6 0.7701 -0.0256 0.179 0.028 Uiso calc U . R 1 . .
C C7 1.02706(14) 0.00771(7) 0.21349(11) 0.0185(3) Uani d . . . 1 . .
C C8 1.02660(17) -0.04287(8) 0.16792(12) 0.0276(4) Uani d . . . 1 . .
H H8 0.971 -0.0494 0.118 0.033 Uiso calc U . R 1 . .
C C9 1.10773(19) -0.08395(9) 0.19557(14) 0.0355(5) Uani d . . . 1 . .
H H9 1.1063 -0.1188 0.165 0.043 Uiso calc U . R 1 . .
C C10 1.18989(18) -0.07436(9) 0.26686(13) 0.0355(5) Uani d . . . 1 . .
H H10 1.2456 -0.1024 0.2849 0.043 Uiso calc U . R 1 . .
C C11 1.19148(17) -0.02410(9) 0.31227(13) 0.0338(4) Uani d . . . 1 . .
H H11 1.2486 -0.0174 0.3612 0.041 Uiso calc U . R 1 . .
C C12 1.10954(15) 0.01654(8) 0.28635(12) 0.0267(4) Uani d . . . 1 . .
H H12 1.1097 0.0507 0.3185 0.032 Uiso calc U . R 1 . .
C C13 1.00139(13) 0.11075(7) 0.11579(10) 0.0164(3) Uani d . . . 1 . .
C C14 1.09088(15) 0.09229(8) 0.07783(13) 0.0261(4) Uani d . . . 1 . .
H H14 1.1203 0.0552 0.0895 0.031 Uiso calc U . R 1 . .
C C15 1.13734(17) 0.12781(9) 0.02300(14) 0.0325(4) Uani d . . . 1 . .
H H15 1.1985 0.1149 -0.0025 0.039 Uiso calc U . R 1 . .
C C16 1.09542(16) 0.18171(8) 0.00516(12) 0.0279(4) Uani d . . . 1 . .
H H16 1.1268 0.2055 -0.0332 0.033 Uiso calc U . R 1 . .
C C17 1.00767(15) 0.20097(8) 0.04325(12) 0.0258(4) Uani d . . . 1 . .
H H17 0.9791 0.2382 0.0315 0.031 Uiso calc U . R 1 . .
C C18 0.96116(14) 0.16569(7) 0.09883(11) 0.0206(3) Uani d . . . 1 . .
H H18 0.9014 0.1792 0.1255 0.025 Uiso calc U . R 1 . .
C C19 0.64472(13) 0.00767(7) 0.30544(10) 0.0166(3) Uani d . . . 1 . .
C C20 0.72465(15) -0.03246(7) 0.34108(12) 0.0236(3) Uani d . . . 1 . .
H H20 0.7951 -0.0202 0.3724 0.028 Uiso calc U . R 1 . .
C C21 0.70219(16) -0.09001(8) 0.33117(13) 0.0284(4) Uani d . . . 1 . .
H H21 0.7571 -0.1168 0.356 0.034 Uiso calc U . R 1 . .
C C22 0.60030(16) -0.10844(8) 0.28537(12) 0.0262(4) Uani d . . . 1 . .
H H22 0.5857 -0.1478 0.2775 0.031 Uiso calc U . R 1 . .
C C23 0.51987(15) -0.06920(8) 0.25121(11) 0.0245(4) Uani d . . . 1 . .
H H23 0.4493 -0.0818 0.2205 0.029 Uiso calc U . R 1 . .
C C24 0.54105(14) -0.01147(7) 0.26134(11) 0.0210(3) Uani d . . . 1 . .
H H24 0.4846 0.0151 0.2381 0.025 Uiso calc U . R 1 . .
C C25 0.65192(13) 0.10223(7) 0.42076(10) 0.0177(3) Uani d . . . 1 . .
C C26 0.56971(15) 0.07451(8) 0.45734(11) 0.0235(3) Uani d . . . 1 . .
H H26 0.5336 0.0419 0.43 0.028 Uiso calc U . R 1 . .
C C27 0.54049(16) 0.09457(8) 0.53382(12) 0.0272(4) Uani d . . . 1 . .
H H27 0.4842 0.0757 0.5585 0.033 Uiso calc U . R 1 . .
C C28 0.59316(16) 0.14187(8) 0.57408(12) 0.0269(4) Uani d . . . 1 . .
H H28 0.5721 0.1558 0.6258 0.032 Uiso calc U . R 1 . .
C C29 0.67676(16) 0.16903(8) 0.53912(12) 0.0258(4) Uani d . . . 1 . .
H H29 0.7138 0.2012 0.5675 0.031 Uiso calc U . R 1 . .
C C30 0.70640(14) 0.14923(7) 0.46262(11) 0.0216(3) Uani d . . . 1 . .
H H30 0.7638 0.1678 0.4389 0.026 Uiso calc U . R 1 . .
C C31 0.57424(13) 0.11791(7) 0.24012(11) 0.0185(3) Uani d . . . 1 . .
C C32 0.57577(15) 0.11252(7) 0.15136(11) 0.0222(3) Uani d . . . 1 . .
H H32 0.6299 0.0887 0.1323 0.027 Uiso calc U . R 1 . .
C C33 0.49900(16) 0.14164(8) 0.09101(12) 0.0278(4) Uani d . . . 1 . .
H H33 0.4997 0.1371 0.0308 0.033 Uiso calc U . R 1 . .
C C34 0.42108(17) 0.17749(10) 0.11839(15) 0.0389(5) Uani d . . . 1 . .
H H34 0.3686 0.1976 0.077 0.047 Uiso calc U . R 1 . .
C C35 0.42006(19) 0.18385(12) 0.20592(16) 0.0475(6) Uani d . . . 1 . .
H H35 0.3675 0.2088 0.2246 0.057 Uiso calc U . R 1 . .
C C36 0.49540(16) 0.15392(10) 0.26675(13) 0.0345(5) Uani d . . . 1 . .
H H36 0.4932 0.158 0.3268 0.041 Uiso calc U . R 1 . .
C C37 0.94983(15) 0.07050(8) 0.48084(12) 0.0241(4) Uani d . . . 1 . .
H H37 0.9221 0.0329 0.4727 0.029 Uiso calc U . R 1 . .
C C38 0.98377(16) 0.09557(8) 0.56121(12) 0.0285(4) Uani d . . . 1 . .
H H38 0.9845 0.0794 0.6168 0.034 Uiso calc U . R 1 . .
C C39 1.01626(15) 0.14954(8) 0.54173(11) 0.0233(3) Uani d . . . 1 . .
H H39 1.043 0.1781 0.5829 0.028 Uiso calc U . R 1 . .
C C40 0.75596(14) 0.22774(7) 0.26119(11) 0.0203(3) Uani d . . . 1 . .
H H40 0.6972 0.2163 0.2159 0.024 Uiso calc U . R 1 . .
C C41 0.75632(15) 0.27766(7) 0.30774(12) 0.0252(4) Uani d . . . 1 . .
H H41 0.7002 0.3063 0.3014 0.03 Uiso calc U . R 1 . .
C C42 0.85696(15) 0.27633(7) 0.36564(12) 0.0231(3) Uani d . . . 1 . .
H H42 0.8823 0.3046 0.4077 0.028 Uiso calc U . R 1 . .
C C43 1.10533(13) 0.18603(7) 0.32676(11) 0.0178(3) Uani d . . . 1 . .
H H43 1.061 0.1566 0.2895 0.021 Uiso calc U . R 1 . .
C C44 1.21517(14) 0.15825(8) 0.37354(12) 0.0246(4) Uani d . . . 1 . .
H H44A 1.1956 0.1235 0.403 0.03 Uiso calc U . R 1 . .
H H44B 1.2601 0.1466 0.3294 0.03 Uiso calc U . R 1 . .
C C45 1.28839(15) 0.19591(8) 0.44060(13) 0.0296(4) Uani d . . . 1 . .
H H45A 1.3283 0.2238 0.4098 0.035 Uiso calc U . R 1 . .
H H45B 1.3458 0.172 0.4766 0.035 Uiso calc U . R 1 . .
C C46 1.22178(15) 0.22797(8) 0.50033(12) 0.0266(4) Uani d . . . 1 . .
H H46A 1.2698 0.2589 0.5292 0.032 Uiso calc U . R 1 . .
H H46B 1.2069 0.2016 0.5461 0.032 Uiso calc U . R 1 . .
C C47 1.10856(14) 0.25389(7) 0.45623(11) 0.0217(3) Uani d . . . 1 . .
H H47 1.0672 0.2675 0.5023 0.026 Uiso calc U . R 1 . .
C C48 1.12865(17) 0.30484(8) 0.39868(13) 0.0292(4) Uani d . . . 1 . .
H H48A 1.0564 0.325 0.3808 0.035 Uiso calc U . R 1 . .
H H48B 1.1812 0.3314 0.434 0.035 Uiso calc U . R 1 . .
C C49 1.17606(16) 0.28968(8) 0.31722(13) 0.0310(4) Uani d . . . 1 . .
H H49A 1.258 0.2831 0.3338 0.037 Uiso calc U . R 1 . .
H H49B 1.1652 0.3224 0.2771 0.037 Uiso calc U . R 1 . .
C C50 1.12214(15) 0.23697(8) 0.26890(12) 0.0252(4) Uani d . . . 1 . .
H H50A 1.1698 0.2248 0.2269 0.03 Uiso calc U . R 1 . .
H H50B 1.048 0.2479 0.2353 0.03 Uiso calc U . R 1 . .
N N1 0.96111(11) 0.10606(6) 0.41607(9) 0.0172(3) Uani d . . . 1 . .
N N2 1.00392(11) 0.15502(6) 0.45491(8) 0.0161(3) Uani d . . . 1 . .
N N3 0.84989(11) 0.19752(6) 0.28859(9) 0.0166(3) Uani d . . . 1 . .
N N4 0.91326(11) 0.22869(6) 0.35294(9) 0.0160(3) Uani d . . . 1 . .
P P1 0.92738(3) 0.06545(2) 0.18171(3) 0.01506(8) Uani d . . . 1 . .
P P2 0.68535(3) 0.08233(2) 0.31535(3) 0.01494(8) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.0855(14) ?
Cu1 N3 . 2.1065(14) ?
Cu1 P1 . 2.2668(4) ?
Cu1 P2 . 2.3169(4) ?
B1 N2 . 1.570(2) ?
B1 N4 . 1.585(2) ?
B1 C43 . 1.615(2) ?
B1 C47 . 1.623(2) ?
C1 C2 . 1.392(2) ?
C1 C6 . 1.399(2) ?
C1 P1 . 1.8330(16) ?
C2 C3 . 1.390(3) ?
C3 C4 . 1.382(3) ?
C4 C5 . 1.381(3) ?
C5 C6 . 1.393(3) ?
C7 C8 . 1.390(2) ?
C7 C12 . 1.392(2) ?
C7 P1 . 1.8287(16) ?
C8 C9 . 1.392(3) ?
C9 C10 . 1.376(3) ?
C10 C11 . 1.381(3) ?
C11 C12 . 1.387(3) ?
C13 C14 . 1.392(2) ?
C13 C18 . 1.394(2) ?
C13 P1 . 1.8257(16) ?
C14 C15 . 1.387(3) ?
C15 C16 . 1.379(3) ?
C16 C17 . 1.382(3) ?
C17 C18 . 1.392(2) ?
C19 C24 . 1.395(2) ?
C19 C20 . 1.397(2) ?
C19 P2 . 1.8283(16) ?
C20 C21 . 1.388(3) ?
C21 C22 . 1.382(3) ?
C22 C23 . 1.380(3) ?
C23 C24 . 1.390(2) ?
C25 C30 . 1.394(2) ?
C25 C26 . 1.394(2) ?
C25 P2 . 1.8288(16) ?
C26 C27 . 1.390(2) ?
C27 C28 . 1.381(3) ?
C28 C29 . 1.388(3) ?
C29 C30 . 1.390(2) ?
C31 C36 . 1.394(2) ?
C31 C32 . 1.399(2) ?
C31 P2 . 1.8274(16) ?
C32 C33 . 1.385(2) ?
C33 C34 . 1.389(3) ?
C34 C35 . 1.382(3) ?
C35 C36 . 1.389(3) ?
C37 N1 . 1.342(2) ?
C37 C38 . 1.386(3) ?
C38 C39 . 1.382(3) ?
C39 N2 . 1.348(2) ?
C40 N3 . 1.345(2) ?
C40 C41 . 1.385(2) ?
C41 C42 . 1.384(3) ?
C42 N4 . 1.347(2) ?
C43 C50 . 1.540(2) ?
C43 C44 . 1.545(2) ?
C44 C45 . 1.533(3) ?
C45 C46 . 1.536(3) ?
C46 C47 . 1.546(2) ?
C47 C48 . 1.547(2) ?
C48 C49 . 1.530(3) ?
C49 C50 . 1.540(3) ?
N1 N2 . 1.3646(18) ?
N3 N4 . 1.3682(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N3 . . 94.71(5) ?
N1 Cu1 P1 . . 118.75(4) ?
N3 Cu1 P1 . . 117.22(4) ?
N1 Cu1 P2 . . 104.01(4) ?
N3 Cu1 P2 . . 101.85(4) ?
P1 Cu1 P2 . . 116.820(17) ?
N2 B1 N4 . . 103.72(12) ?
N2 B1 C43 . . 111.53(13) ?
N4 B1 C43 . . 110.35(13) ?
N2 B1 C47 . . 112.33(13) ?
N4 B1 C47 . . 113.47(13) ?
C43 B1 C47 . . 105.60(13) ?
C2 C1 C6 . . 118.43(15) ?
C2 C1 P1 . . 122.58(13) ?
C6 C1 P1 . . 118.80(13) ?
C3 C2 C1 . . 120.66(17) ?
C4 C3 C2 . . 120.41(18) ?
C5 C4 C3 . . 119.68(17) ?
C4 C5 C6 . . 120.27(17) ?
C5 C6 C1 . . 120.52(17) ?
C8 C7 C12 . . 119.14(16) ?
C8 C7 P1 . . 123.84(13) ?
C12 C7 P1 . . 117.00(13) ?
C7 C8 C9 . . 119.93(18) ?
C10 C9 C8 . . 120.39(19) ?
C9 C10 C11 . . 120.11(18) ?
C10 C11 C12 . . 119.88(19) ?
C11 C12 C7 . . 120.52(18) ?
C14 C13 C18 . . 118.72(15) ?
C14 C13 P1 . . 123.56(13) ?
C18 C13 P1 . . 117.61(12) ?
C15 C14 C13 . . 120.30(17) ?
C16 C15 C14 . . 120.55(17) ?
C15 C16 C17 . . 119.89(17) ?
C16 C17 C18 . . 119.86(17) ?
C17 C18 C13 . . 120.65(16) ?
C24 C19 C20 . . 118.42(15) ?
C24 C19 P2 . . 123.94(13) ?
C20 C19 P2 . . 117.58(12) ?
C21 C20 C19 . . 120.71(16) ?
C22 C21 C20 . . 120.31(17) ?
C23 C22 C21 . . 119.51(17) ?
C22 C23 C24 . . 120.67(17) ?
C23 C24 C19 . . 120.34(16) ?
C30 C25 C26 . . 119.47(15) ?
C30 C25 P2 . . 117.92(12) ?
C26 C25 P2 . . 122.48(13) ?
C27 C26 C25 . . 120.11(17) ?
C28 C27 C26 . . 120.14(17) ?
C27 C28 C29 . . 120.14(17) ?
C28 C29 C30 . . 120.03(17) ?
C29 C30 C25 . . 120.07(16) ?
C36 C31 C32 . . 118.79(16) ?
C36 C31 P2 . . 123.39(14) ?
C32 C31 P2 . . 117.54(13) ?
C33 C32 C31 . . 120.59(17) ?
C32 C33 C34 . . 120.04(18) ?
C35 C34 C33 . . 119.84(18) ?
C34 C35 C36 . . 120.4(2) ?
C35 C36 C31 . . 120.29(19) ?
N1 C37 C38 . . 111.51(16) ?
C39 C38 C37 . . 104.06(16) ?
N2 C39 C38 . . 109.01(16) ?
N3 C40 C41 . . 111.01(15) ?
C42 C41 C40 . . 104.29(15) ?
N4 C42 C41 . . 109.31(15) ?
C50 C43 C44 . . 114.79(14) ?
C50 C43 B1 . . 108.93(14) ?
C44 C43 B1 . . 108.73(13) ?
C45 C44 C43 . . 115.05(15) ?
C44 C45 C46 . . 113.69(15) ?
C45 C46 C47 . . 116.09(15) ?
C46 C47 C48 . . 110.53(15) ?
C46 C47 B1 . . 110.05(14) ?
C48 C47 B1 . . 110.26(14) ?
C49 C48 C47 . . 115.10(16) ?
C48 C49 C50 . . 114.25(15) ?
C49 C50 C43 . . 115.42(15) ?
C37 N1 N2 . . 105.86(13) ?
C37 N1 Cu1 . . 126.96(11) ?
N2 N1 Cu1 . . 119.98(10) ?
C39 N2 N1 . . 109.55(13) ?
C39 N2 B1 . . 130.16(14) ?
N1 N2 B1 . . 120.28(13) ?
C40 N3 N4 . . 106.36(13) ?
C40 N3 Cu1 . . 126.27(11) ?
N4 N3 Cu1 . . 119.04(10) ?
C42 N4 N3 . . 109.01(13) ?
C42 N4 B1 . . 131.06(14) ?
N3 N4 B1 . . 119.93(12) ?
C13 P1 C7 . . 103.04(7) ?
C13 P1 C1 . . 101.08(7) ?
C7 P1 C1 . . 103.50(8) ?
C13 P1 Cu1 . . 116.11(5) ?
C7 P1 Cu1 . . 115.13(5) ?
C1 P1 Cu1 . . 115.98(5) ?
C31 P2 C19 . . 103.42(7) ?
C31 P2 C25 . . 102.15(8) ?
C19 P2 C25 . . 103.03(7) ?
C31 P2 Cu1 . . 111.89(5) ?
C19 P2 Cu1 . . 119.05(5) ?
C25 P2 Cu1 . . 115.30(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_11
_database_code_depnum_ccdc_archive 'CCDC 1442820'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H39 B Cu N4 P'
_chemical_formula_weight         609.01

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n

loop_
_symmetry_equiv_pos_as_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                   9.1051(9)
_cell_length_b                   22.010(2)
_cell_length_c                   15.8051(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.666(4)
_cell_angle_gamma                90.00
_cell_volume                     3139.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4278
_cell_measurement_theta_min      2.4394
_cell_measurement_theta_max      26.8504

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8356
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51146
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         28.05
_reflns_number_total             7535
_reflns_number_gt                4789
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0412P)²+1.1135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7535
_refine_ls_number_parameters     410
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6766(4) 0.52865(14) 0.7779(2) 0.0221(7) Uani 1 1 d . . .
C1 C 0.7196(3) 0.59745(13) 0.8079(2) 0.0251(7) Uani 1 1 d . . .
H1 H 0.6757 0.6255 0.7615 0.030 Uiso 1 1 calc R . .
C2 C 0.6489(4) 0.61227(13) 0.8882(2) 0.0354(8) Uani 1 1 d . . .
H2A H 0.5399 0.6127 0.8727 0.043 Uiso 1 1 calc R . .
H2B H 0.6798 0.6537 0.9074 0.043 Uiso 1 1 calc R . .
C3 C 0.6881(4) 0.56790(14) 0.9638(2) 0.0408(9) Uani 1 1 d . . .
H3A H 0.7895 0.5770 0.9919 0.049 Uiso 1 1 calc R . .
H3B H 0.6190 0.5749 1.0062 0.049 Uiso 1 1 calc R . .
C4 C 0.6803(4) 0.50086(14) 0.9374(2) 0.0364(8) Uani 1 1 d . . .
H4A H 0.7318 0.4764 0.9849 0.044 Uiso 1 1 calc R . .
H4B H 0.5750 0.4882 0.9291 0.044 Uiso 1 1 calc R . .
C5 C 0.7476(4) 0.48561(13) 0.8561(2) 0.0302(8) Uani 1 1 d . . .
H5 H 0.7240 0.4423 0.8406 0.036 Uiso 1 1 calc R . .
C6 C 0.9173(4) 0.49352(16) 0.8690(2) 0.0450(10) Uani 1 1 d . . .
H6A H 0.9584 0.4702 0.9203 0.054 Uiso 1 1 calc R . .
H6B H 0.9567 0.4751 0.8194 0.054 Uiso 1 1 calc R . .
C7 C 0.9754(4) 0.55891(17) 0.8793(3) 0.0476(10) Uani 1 1 d . . .
H7A H 1.0807 0.5594 0.8699 0.057 Uiso 1 1 calc R . .
H7B H 0.9709 0.5722 0.9388 0.057 Uiso 1 1 calc R . .
C8 C 0.8888(4) 0.60506(14) 0.8177(2) 0.0389(9) Uani 1 1 d . . .
H8A H 0.9141 0.6466 0.8387 0.047 Uiso 1 1 calc R . .
H8B H 0.9218 0.6009 0.7608 0.047 Uiso 1 1 calc R . .
C9 C 0.4036(4) 0.48318(14) 0.7800(2) 0.0354(8) Uani 1 1 d . . .
H9 H 0.4270 0.4488 0.8155 0.043 Uiso 1 1 calc R . .
C10 C 0.2635(4) 0.49996(16) 0.7444(2) 0.0442(10) Uani 1 1 d . . .
H10 H 0.1729 0.4801 0.7505 0.053 Uiso 1 1 calc R . .
C11 C 0.2822(4) 0.55225(14) 0.6974(2) 0.0349(8) Uani 1 1 d . A .
C12 C 0.1687(4) 0.59062(17) 0.6454(3) 0.0497(11) Uani 1 1 d . . .
H12A H 0.0825 0.5656 0.6244 0.075 Uiso 1 1 calc R . .
H12B H 0.2111 0.6078 0.5968 0.075 Uiso 1 1 calc R . .
H12C H 0.1382 0.6236 0.6808 0.075 Uiso 1 1 calc R . .
C13 C 0.783(3) 0.4611(9) 0.658(2) 0.039(4) Uani 0.43(3) 1 d PDU A 1
H13 H 0.8108 0.4256 0.6899 0.047 Uiso 0.43(3) 1 calc PR A 1
C14 C 0.787(2) 0.4662(8) 0.5730(13) 0.043(3) Uani 0.43(3) 1 d PU A 1
H14 H 0.8230 0.4371 0.5363 0.052 Uiso 0.43(3) 1 calc PR A 1
C15 C 0.727(2) 0.5244(11) 0.5505(11) 0.039(4) Uani 0.43(3) 1 d PDU A 1
C16 C 0.705(3) 0.5539(10) 0.4602(14) 0.059(5) Uani 0.43(3) 1 d PU A 1
H16A H 0.7711 0.5347 0.4244 0.089 Uiso 0.43(3) 1 calc PR A 1
H16B H 0.7266 0.5975 0.4652 0.089 Uiso 0.43(3) 1 calc PR A 1
H16C H 0.6016 0.5482 0.4342 0.089 Uiso 0.43(3) 1 calc PR A 1
C13A C 0.8173(19) 0.4663(8) 0.6701(14) 0.036(3) Uani 0.57(3) 1 d PDU A 2
H13A H 0.8511 0.4330 0.7057 0.044 Uiso 0.57(3) 1 calc PR A 2
C14A C 0.845(2) 0.4756(6) 0.5872(8) 0.043(3) Uani 0.57(3) 1 d PU A 2
H14A H 0.9005 0.4502 0.5544 0.052 Uiso 0.57(3) 1 calc PR A 2
C15A C 0.7765(18) 0.5297(8) 0.5624(8) 0.037(3) Uani 0.57(3) 1 d PDU A 2
C16A C 0.766(2) 0.5636(8) 0.4816(9) 0.059(4) Uani 0.57(3) 1 d PU A 2
H16D H 0.8483 0.5517 0.4507 0.089 Uiso 0.57(3) 1 calc PR A 2
H16E H 0.7723 0.6073 0.4936 0.089 Uiso 0.57(3) 1 calc PR A 2
H16F H 0.6718 0.5544 0.4466 0.089 Uiso 0.57(3) 1 calc PR A 2
C17 C 0.3986(3) 0.70475(12) 0.47265(19) 0.0221(7) Uani 1 1 d . A .
C18 C 0.4608(4) 0.69255(16) 0.3995(2) 0.0391(9) Uani 1 1 d . . .
H18 H 0.5645 0.6857 0.4036 0.047 Uiso 1 1 calc R . .
C19 C 0.3752(5) 0.69013(17) 0.3201(2) 0.0486(10) Uani 1 1 d . . .
H19 H 0.4203 0.6825 0.2704 0.058 Uiso 1 1 calc R . .
C20 C 0.2245(4) 0.69894(15) 0.3140(2) 0.0458(10) Uani 1 1 d . . .
H20 H 0.1650 0.6972 0.2599 0.055 Uiso 1 1 calc R . .
C21 C 0.1609(4) 0.71025(16) 0.3858(3) 0.0439(10) Uani 1 1 d . . .
H21 H 0.0568 0.7163 0.3815 0.053 Uiso 1 1 calc R . .
C22 C 0.2468(4) 0.71294(14) 0.4649(2) 0.0335(8) Uani 1 1 d . . .
H22 H 0.2009 0.7205 0.5145 0.040 Uiso 1 1 calc R . .
C23 C 0.4143(3) 0.75411(12) 0.64209(19) 0.0205(6) Uani 1 1 d . A .
C24 C 0.3858(4) 0.81514(13) 0.6206(2) 0.0293(7) Uani 1 1 d . . .
H24 H 0.4150 0.8310 0.5695 0.035 Uiso 1 1 calc R . .
C25 C 0.3157(4) 0.85246(14) 0.6729(2) 0.0333(8) Uani 1 1 d . . .
H25 H 0.2975 0.8938 0.6577 0.040 Uiso 1 1 calc R . .
C26 C 0.2719(4) 0.82998(15) 0.7476(2) 0.0326(8) Uani 1 1 d . . .
H26 H 0.2245 0.8558 0.7838 0.039 Uiso 1 1 calc R . .
C27 C 0.2977(4) 0.76929(15) 0.7691(2) 0.0323(8) Uani 1 1 d . . .
H27 H 0.2661 0.7535 0.8196 0.039 Uiso 1 1 calc R . .
C28 C 0.3691(3) 0.73192(14) 0.7174(2) 0.0253(7) Uani 1 1 d . . .
H28 H 0.3876 0.6907 0.7332 0.030 Uiso 1 1 calc R . .
C29 C 0.6784(3) 0.74511(12) 0.56148(19) 0.0202(6) Uani 1 1 d . A .
C30 C 0.6795(4) 0.79481(13) 0.5059(2) 0.0321(8) Uani 1 1 d . . .
H30 H 0.5903 0.8074 0.4723 0.039 Uiso 1 1 calc R . .
C31 C 0.8099(4) 0.82525(14) 0.5001(3) 0.0413(9) Uani 1 1 d . . .
H31 H 0.8096 0.8595 0.4635 0.050 Uiso 1 1 calc R . .
C32 C 0.9409(4) 0.80665(15) 0.5468(2) 0.0407(9) Uani 1 1 d . . .
H32 H 1.0308 0.8273 0.5415 0.049 Uiso 1 1 calc R . .
C33 C 0.9405(4) 0.75804(16) 0.6011(2) 0.0387(9) Uani 1 1 d . . .
H33 H 1.0301 0.7458 0.6345 0.046 Uiso 1 1 calc R . .
C34 C 0.8110(3) 0.72664(14) 0.6077(2) 0.0295(8) Uani 1 1 d . . .
H34 H 0.8129 0.6922 0.6441 0.035 Uiso 1 1 calc R . .
N1 N 0.7034(3) 0.55242(11) 0.62393(17) 0.0323(7) Uani 1 1 d DU . .
N2 N 0.7334(3) 0.51289(10) 0.69142(17) 0.0291(6) Uani 1 1 d DU A .
N3 N 0.5018(3) 0.52305(10) 0.75677(16) 0.0246(6) Uani 1 1 d . A .
N4 N 0.4271(3) 0.56570(10) 0.70411(16) 0.0263(6) Uani 1 1 d . . .
Cu1 Cu 0.54890(4) 0.614247(15) 0.63245(2) 0.02360(13) Uani 1 1 d . A .
P1 P 0.51085(8) 0.70309(3) 0.57707(5) 0.01931(18) 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
B1 N2 1.564(4) . ?
B1 N3 1.587(4) . ?
B1 C1 1.619(4) . ?
B1 C5 1.621(4) . ?
C1 C2 1.532(4) . ?
C1 C8 1.536(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.548(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.533(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.532(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.541(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.535(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.548(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.338(4) . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 N4 1.342(4) . ?
C11 C12 1.493(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.35(3) . ?
C13 N2 1.359(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.42(3) . ?
C14 H14 0.9500 . ?
C15 N1 1.356(12) . ?
C15 C16 1.56(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13A N2 1.348(10) . ?
C13A C14A 1.38(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.379(19) . ?
C14A H14A 0.9500 . ?
C15A N1 1.346(9) . ?
C15A C16A 1.47(2) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C18 1.380(4) . ?
C17 C22 1.383(4) . ?
C17 P1 1.822(3) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.401(4) . ?
C23 C28 1.399(4) . ?
C23 P1 1.825(3) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.386(4) . ?
C29 C30 1.404(4) . ?
C29 P1 1.829(3) . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N1 N2 1.375(3) . ?
N1 Cu1 1.975(3) . ?
N3 N4 1.373(3) . ?
N4 Cu1 1.998(3) . ?
Cu1 P1 2.1515(8) . ?

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
N2 B1 N3 103.8(2) . . ?
N2 B1 C1 111.6(2) . . ?
N3 B1 C1 109.3(2) . . ?
N2 B1 C5 113.1(2) . . ?
N3 B1 C5 113.7(2) . . ?
C1 B1 C5 105.5(3) . . ?
C2 C1 C8 114.8(3) . . ?
C2 C1 B1 109.2(3) . . ?
C8 C1 B1 109.4(2) . . ?
C2 C1 H1 107.7 . . ?
C8 C1 H1 107.7 . . ?
B1 C1 H1 107.7 . . ?
C1 C2 C3 115.2(3) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 113.5(3) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 115.5(3) . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 C6 111.8(3) . . ?
C4 C5 B1 110.3(3) . . ?
C6 C5 B1 109.0(3) . . ?
C4 C5 H5 108.6 . . ?
C6 C5 H5 108.6 . . ?
B1 C5 H5 108.6 . . ?
C7 C6 C5 116.4(3) . . ?
C7 C6 H6A 108.2 . . ?
C5 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 C8 114.1(3) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C1 C8 C7 114.3(3) . . ?
C1 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C1 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N3 C9 C10 109.2(3) . . ?
N3 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
C9 C10 C11 105.5(3) . . ?
C9 C10 H10 127.2 . . ?
C11 C10 H10 127.2 . . ?
N4 C11 C10 109.2(3) . . ?
N4 C11 C12 121.3(3) . . ?
C10 C11 C12 129.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 112(2) . . ?
C14 C13 H13 123.9 . . ?
N2 C13 H13 123.9 . . ?
C13 C14 C15 105.1(14) . . ?
C13 C14 H14 127.5 . . ?
C15 C14 H14 127.5 . . ?
N1 C15 C14 107.3(15) . . ?
N1 C15 C16 125.3(19) . . ?
C14 C15 C16 127.3(14) . . ?
N2 C13A C14A 107.9(15) . . ?
N2 C13A H13A 126.1 . . ?
C14A C13A H13A 126.1 . . ?
C13A C14A C15A 105.2(10) . . ?
C13A C14A H14A 127.4 . . ?
C15A C14A H14A 127.4 . . ?
N1 C15A C14A 111.4(12) . . ?
N1 C15A C16A 117.4(13) . . ?
C14A C15A C16A 131.2(10) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18 C17 C22 117.9(3) . . ?
C18 C17 P1 120.8(2) . . ?
C22 C17 P1 121.0(2) . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.8(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C28 118.3(3) . . ?
C24 C23 P1 122.8(2) . . ?
C28 C23 P1 118.9(2) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 118.7(3) . . ?
C34 C29 P1 117.7(2) . . ?
C30 C29 P1 123.6(2) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C15A N1 C15 20.4(9) . . ?
C15A N1 N2 105.1(8) . . ?
C15 N1 N2 109.7(11) . . ?
C15A N1 Cu1 136.9(8) . . ?
C15 N1 Cu1 124.6(10) . . ?
N2 N1 Cu1 116.91(19) . . ?
C13A N2 C13 15.5(15) . . ?
C13A N2 N1 110.4(11) . . ?
C13 N2 N1 105.5(14) . . ?
C13A N2 B1 130.7(11) . . ?
C13 N2 B1 134.0(15) . . ?
N1 N2 B1 118.9(2) . . ?
C9 N3 N4 108.6(2) . . ?
C9 N3 B1 132.9(2) . . ?
N4 N3 B1 118.5(2) . . ?
C11 N4 N3 107.4(2) . . ?
C11 N4 Cu1 133.4(2) . . ?
N3 N4 Cu1 116.21(19) . . ?
N1 Cu1 N4 97.16(10) . . ?
N1 Cu1 P1 132.53(8) . . ?
N4 Cu1 P1 130.19(7) . . ?
C17 P1 C23 104.10(13) . . ?
C17 P1 C29 104.18(14) . . ?
C23 P1 C29 103.77(13) . . ?
C17 P1 Cu1 115.29(9) . . ?
C23 P1 Cu1 113.18(10) . . ?
C29 P1 Cu1 114.99(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 B1 C1 C2 174.7(2) . . . . ?
N3 B1 C1 C2 60.5(3) . . . . ?
C5 B1 C1 C2 -62.1(3) . . . . ?
N2 B1 C1 C8 -58.8(3) . . . . ?
N3 B1 C1 C8 -173.1(2) . . . . ?
C5 B1 C1 C8 64.3(3) . . . . ?
C8 C1 C2 C3 -67.6(4) . . . . ?
B1 C1 C2 C3 55.6(4) . . . . ?
C1 C2 C3 C4 -44.5(4) . . . . ?
C2 C3 C4 C5 43.1(4) . . . . ?
C3 C4 C5 C6 68.0(4) . . . . ?
C3 C4 C5 B1 -53.4(4) . . . . ?
N2 B1 C5 C4 -176.6(2) . . . . ?
N3 B1 C5 C4 -58.6(3) . . . . ?
C1 B1 C5 C4 61.2(3) . . . . ?
N2 B1 C5 C6 60.4(3) . . . . ?
N3 B1 C5 C6 178.4(3) . . . . ?
C1 B1 C5 C6 -61.8(3) . . . . ?
C4 C5 C6 C7 -69.6(4) . . . . ?
B1 C5 C6 C7 52.6(4) . . . . ?
C5 C6 C7 C8 -41.9(5) . . . . ?
C2 C1 C8 C7 67.4(4) . . . . ?
B1 C1 C8 C7 -55.8(4) . . . . ?
C6 C7 C8 C1 43.0(5) . . . . ?
N3 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 N4 0.5(4) . . . . ?
C9 C10 C11 C12 -179.7(4) . . . . ?
N2 C13 C14 C15 -4(2) . . . . ?
C13 C14 C15 N1 5.5(17) . . . . ?
C13 C14 C15 C16 -179.5(17) . . . . ?
N2 C13A C14A C15A 0.9(14) . . . . ?
C13A C14A C15A N1 -2.5(13) . . . . ?
C13A C14A C15A C16A -179.9(13) . . . . ?
C22 C17 C18 C19 1.8(5) . . . . ?
P1 C17 C18 C19 176.2(3) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C18 C17 C22 C21 -1.4(5) . . . . ?
P1 C17 C22 C21 -175.8(2) . . . . ?
C20 C21 C22 C17 0.6(5) . . . . ?
C28 C23 C24 C25 0.5(4) . . . . ?
P1 C23 C24 C25 -178.3(2) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 C28 1.3(5) . . . . ?
C26 C27 C28 C23 -1.1(5) . . . . ?
C24 C23 C28 C27 0.2(4) . . . . ?
P1 C23 C28 C27 179.0(2) . . . . ?
C34 C29 C30 C31 -1.9(5) . . . . ?
P1 C29 C30 C31 177.8(3) . . . . ?
C29 C30 C31 C32 1.6(5) . . . . ?
C30 C31 C32 C33 -1.5(6) . . . . ?
C31 C32 C33 C34 1.7(6) . . . . ?
C32 C33 C34 C29 -2.1(5) . . . . ?
C30 C29 C34 C33 2.2(5) . . . . ?
P1 C29 C34 C33 -177.5(3) . . . . ?
C14A C15A N1 C15 -103(6) . . . . ?
C16A C15A N1 C15 75(5) . . . . ?
C14A C15A N1 N2 3.1(10) . . . . ?
C16A C15A N1 N2 -179.1(9) . . . . ?
C14A C15A N1 Cu1 -163.8(7) . . . . ?
C16A C15A N1 Cu1 14.0(17) . . . . ?
C14 C15 N1 C15A 75(5) . . . . ?
C16 C15 N1 C15A -100(6) . . . . ?
C14 C15 N1 N2 -5.2(13) . . . . ?
C16 C15 N1 N2 179.6(13) . . . . ?
C14 C15 N1 Cu1 -151.5(8) . . . . ?
C16 C15 N1 Cu1 33(2) . . . . ?
C14A C13A N2 C13 75(9) . . . . ?
C14A C13A N2 N1 0.9(12) . . . . ?
C14A C13A N2 B1 -175.7(7) . . . . ?
C14 C13 N2 C13A -110(10) . . . . ?
C14 C13 N2 N1 0.8(18) . . . . ?
C14 C13 N2 B1 165.4(12) . . . . ?
C15A N1 N2 C13A -2.4(9) . . . . ?
C15 N1 N2 C13A 18.4(11) . . . . ?
Cu1 N1 N2 C13A 167.6(9) . . . . ?
C15A N1 N2 C13 -17.9(13) . . . . ?
C15 N1 N2 C13 2.8(13) . . . . ?
Cu1 N1 N2 C13 152.0(12) . . . . ?
C15A N1 N2 B1 174.7(9) . . . . ?
C15 N1 N2 B1 -164.5(10) . . . . ?
Cu1 N1 N2 B1 -15.3(3) . . . . ?
N3 B1 N2 C13A -115.6(11) . . . . ?
C1 B1 N2 C13A 126.7(11) . . . . ?
C5 B1 N2 C13A 8.0(12) . . . . ?
N3 B1 N2 C13 -95.0(15) . . . . ?
C1 B1 N2 C13 147.3(15) . . . . ?
C5 B1 N2 C13 28.6(16) . . . . ?
N3 B1 N2 N1 67.9(3) . . . . ?
C1 B1 N2 N1 -49.7(4) . . . . ?
C5 B1 N2 N1 -168.4(3) . . . . ?
C10 C9 N3 N4 -1.3(4) . . . . ?
C10 C9 N3 B1 179.0(3) . . . . ?
N2 B1 N3 C9 110.0(3) . . . . ?
C1 B1 N3 C9 -130.8(3) . . . . ?
C5 B1 N3 C9 -13.2(5) . . . . ?
N2 B1 N3 N4 -69.7(3) . . . . ?
C1 B1 N3 N4 49.5(3) . . . . ?
C5 B1 N3 N4 167.1(2) . . . . ?
C10 C11 N4 N3 -1.2(4) . . . . ?
C12 C11 N4 N3 179.0(3) . . . . ?
C10 C11 N4 Cu1 157.8(3) . . . . ?
C12 C11 N4 Cu1 -22.0(5) . . . . ?
C9 N3 N4 C11 1.6(3) . . . . ?
B1 N3 N4 C11 -178.7(3) . . . . ?
C9 N3 N4 Cu1 -161.6(2) . . . . ?
B1 N3 N4 Cu1 18.1(3) . . . . ?
C15A N1 Cu1 N4 135.8(12) . . . . ?
C15 N1 Cu1 N4 114.2(13) . . . . ?
N2 N1 Cu1 N4 -30.0(2) . . . . ?
C15A N1 Cu1 P1 -40.6(12) . . . . ?
C15 N1 Cu1 P1 -62.2(13) . . . . ?
N2 N1 Cu1 P1 153.69(17) . . . . ?
C11 N4 Cu1 N1 -129.5(3) . . . . ?
N3 N4 Cu1 N1 28.2(2) . . . . ?
C11 N4 Cu1 P1 47.0(3) . . . . ?
N3 N4 Cu1 P1 -155.32(15) . . . . ?
C18 C17 P1 C23 154.0(3) . . . . ?
C22 C17 P1 C23 -31.7(3) . . . . ?
C18 C17 P1 C29 45.6(3) . . . . ?
C22 C17 P1 C29 -140.2(2) . . . . ?
C18 C17 P1 Cu1 -81.4(3) . . . . ?
C22 C17 P1 Cu1 92.9(2) . . . . ?
C24 C23 P1 C17 -57.9(3) . . . . ?
C28 C23 P1 C17 123.4(2) . . . . ?
C24 C23 P1 C29 50.9(3) . . . . ?
C28 C23 P1 C29 -127.9(2) . . . . ?
C24 C23 P1 Cu1 176.2(2) . . . . ?
C28 C23 P1 Cu1 -2.6(3) . . . . ?
C34 C29 P1 C17 -146.2(2) . . . . ?
C30 C29 P1 C17 34.1(3) . . . . ?
C34 C29 P1 C23 105.1(2) . . . . ?
C30 C29 P1 C23 -74.6(3) . . . . ?
C34 C29 P1 Cu1 -19.0(3) . . . . ?
C30 C29 P1 Cu1 161.3(2) . . . . ?
N1 Cu1 P1 C17 88.44(16) . . . . ?
N4 Cu1 P1 C17 -86.83(15) . . . . ?
N1 Cu1 P1 C23 -151.87(15) . . . . ?
N4 Cu1 P1 C23 32.86(14) . . . . ?
N1 Cu1 P1 C29 -32.84(16) . . . . ?
N4 Cu1 P1 C29 151.89(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.05
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1442821'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H64 B2 Cu2 N8'
_chemical_formula_iupac          ?
_chemical_formula_weight         805.69

_chemical_melting_point          ?

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

_cell_length_a                   20.5734(14)
_cell_length_b                   18.8925(14)
_cell_length_c                   10.6494(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.618(2)
_cell_angle_gamma                90
_cell_volume                     4092.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7894
_cell_measurement_theta_min      2.3077
_cell_measurement_theta_max      31.1818
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712

_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            35407
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_full        32.63
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             7455
_reflns_number_gt                5641
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0899
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         7455
_refine_ls_number_parameters     260
_refine_ls_number_restraints     97
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+1.9080P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 '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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.19770(2) 0.70436(2) 0.44537(2) 0.01085(5) Uani d . . . 1.0 . .
B B1 0.34887(7) 0.65629(8) 0.36813(15) 0.0112(3) Uani d . . . 1.0 . .
C C1 0.32774(11) 0.96851(10) 0.2891(2) 0.0382(5) Uani d . . . 1.0 . .
H H1A 0.3612 0.9749 0.2335 0.057 Uiso calc U . R 1.0 . .
H H1B 0.3144 1.0149 0.3178 0.057 Uiso calc U . R 1.0 . .
H H1C 0.2894 0.9444 0.2422 0.057 Uiso calc U . R 1.0 . .
C C2 0.35601(8) 0.92412(8) 0.40359(16) 0.0205(3) Uani d . . . 1.0 . .
H H2 0.3214 0.9198 0.4599 0.025 Uiso calc U . R 1.0 . .
C C3 0.41575(11) 0.96005(11) 0.4800(2) 0.0435(5) Uani d . . . 1.0 . .
H H3A 0.4318 0.9313 0.5549 0.065 Uiso calc U . R 1.0 . .
H H3B 0.4032 1.0071 0.5071 0.065 Uiso calc U . R 1.0 . .
H H3C 0.4506 0.9648 0.4271 0.065 Uiso calc U . R 1.0 . .
C C4 0.37290(7) 0.85126(8) 0.36493(14) 0.0147(3) Uani d . . . 1.0 . .
C C5 0.41348(8) 0.83166(8) 0.27650(15) 0.0183(3) Uani d . . . 1.0 . .
H H5 0.4363 0.8619 0.2268 0.022 Uiso calc U . R 1.0 . .
C C6 0.41293(7) 0.75866(8) 0.27738(14) 0.0157(3) Uani d . . . 1.0 . .
H H6 0.4361 0.7293 0.2267 0.019 Uiso calc U . R 1.0 . .
C C7 0.40352(7) 0.60129(8) 0.32998(14) 0.0138(3) Uani d . . . 1.0 . .
H H7 0.4133 0.6142 0.2437 0.017 Uiso calc U . R 1.0 . .
C C8 0.46757(7) 0.60828(8) 0.42530(15) 0.0173(3) Uani d . . . 1.0 . .
H H8A 0.4994 0.5726 0.4038 0.021 Uiso calc U . R 1.0 . .
H H8B 0.4867 0.6557 0.4152 0.021 Uiso calc U . R 1.0 . .
C C9 0.45885(7) 0.59855(8) 0.56502(14) 0.0172(3) Uani d . . . 1.0 . .
H H9A 0.4993 0.6148 0.6197 0.021 Uiso calc U . R 1.0 . .
H H9B 0.4535 0.5475 0.5817 0.021 Uiso calc U . R 1.0 . .
C C10 0.39954(7) 0.63899(8) 0.60199(13) 0.0154(3) Uani d . . . 1.0 . .
H H10A 0.4112 0.6897 0.6116 0.018 Uiso calc U . R 1.0 . .
H H10B 0.3912 0.6216 0.6858 0.018 Uiso calc U . R 1.0 . .
C C11 0.33537(7) 0.63232(7) 0.50691(13) 0.0121(3) Uani d . . . 1.0 . .
H H11 0.3022 0.6654 0.5343 0.015 Uiso calc U . R 1.0 . .
C C12 0.30520(7) 0.55725(8) 0.49612(14) 0.0157(3) Uani d . . . 1.0 . .
H H12A 0.2976 0.542 0.5816 0.019 Uiso calc U . R 1.0 . .
H H12B 0.2619 0.5597 0.4415 0.019 Uiso calc U . R 1.0 . .
C C13 0.34697(8) 0.50058(8) 0.44189(15) 0.0185(3) Uani d . . . 1.0 . .
H H13A 0.3834 0.4864 0.5088 0.022 Uiso calc U . R 1.0 . .
H H13B 0.3193 0.4583 0.419 0.022 Uiso calc U . R 1.0 . .
C C14 0.37613(8) 0.52513(8) 0.32438(15) 0.0182(3) Uani d . . . 1.0 . .
H H14A 0.3416 0.5212 0.2492 0.022 Uiso calc U . R 1.0 . .
H H14B 0.412 0.4923 0.3113 0.022 Uiso calc U . R 1.0 . .
C C15 0.28006(7) 0.64018(8) 0.14207(14) 0.0169(3) Uani d . . . 1.0 . .
H H15 0.3144 0.6206 0.1024 0.02 Uiso calc U . R 1.0 . .
C C16 0.21822(8) 0.65746(8) 0.08095(14) 0.0183(3) Uani d . . . 1.0 . .
H H16 0.2017 0.6524 -0.0068 0.022 Uiso calc U . R 1.0 . .
C C17 0.18525(7) 0.68400(8) 0.17563(14) 0.0146(3) Uani d . . D 1.0 . .
C C18 0.11736(8) 0.71459(9) 0.16351(16) 0.0241(4) Uani d U . D 1.0 . .
H H18 0.1179 0.7557 0.2229 0.029 Uiso calc U P R 0.043(4) A 2
H H18A 0.1085 0.7277 0.2504 0.029 Uiso calc U P R 0.957(4) A 1
C C19 0.11569(13) 0.78261(12) 0.0839(2) 0.0433(7) Uani d U P D 0.957(4) A 1
H H19A 0.1478 0.8164 0.1263 0.065 Uiso calc U P R 0.957(4) A 1
H H19B 0.0716 0.8035 0.0749 0.065 Uiso calc U P R 0.957(4) A 1
H H19C 0.1266 0.7713 -0.0004 0.065 Uiso calc U P R 0.957(4) A 1
C C20 0.06510(10) 0.66255(15) 0.1070(3) 0.0472(7) Uani d U P D 0.957(4) A 1
H H20A 0.0732 0.6485 0.0221 0.071 Uiso calc U P R 0.957(4) A 1
H H20B 0.0217 0.6848 0.1009 0.071 Uiso calc U P R 0.957(4) A 1
H H20C 0.0665 0.6206 0.1615 0.071 Uiso calc U P R 0.957(4) A 1
C C19A 0.0920(14) 0.739(3) 0.031(3) 0.049(9) Uani d U P D 0.043(4) A 2
H H19D 0.0782 0.6982 -0.0228 0.074 Uiso calc U P R 0.043(4) A 2
H H19E 0.1269 0.7646 -0.0036 0.074 Uiso calc U P R 0.043(4) A 2
H H19F 0.0544 0.7709 0.0328 0.074 Uiso calc U P R 0.043(4) A 2
C C20A 0.0719(10) 0.6556(17) 0.205(5) 0.040(8) Uani d U P D 0.043(4) A 2
H H20D 0.0265 0.673 0.1958 0.06 Uiso calc U P R 0.043(4) A 2
H H20E 0.0867 0.6433 0.2944 0.06 Uiso calc U P R 0.043(4) A 2
H H20F 0.0739 0.6136 0.1521 0.06 Uiso calc U P R 0.043(4) A 2
N N1 0.34950(6) 0.79284(6) 0.41533(11) 0.0119(2) Uani d . . . 1.0 . .
N N2 0.37479(6) 0.73516(6) 0.36057(11) 0.0119(2) Uani d . . . 1.0 . .
N N3 0.28430(6) 0.65530(6) 0.26656(11) 0.0117(2) Uani d . . . 1.0 . .
N N4 0.22521(6) 0.68298(6) 0.28807(11) 0.0109(2) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N4 . 1.8905(12) ?
Cu1 N1 7_566 1.8916(12) ?
Cu1 Cu1 7_566 2.8649(4) ?
B1 N3 . 1.5825(19) ?
B1 N2 . 1.589(2) ?
B1 C11 . 1.609(2) ?
B1 C7 . 1.627(2) ?
C1 C2 . 1.522(2) ?
C2 C4 . 1.493(2) ?
C2 C3 . 1.528(3) ?
C4 N1 . 1.3473(18) ?
C4 C5 . 1.399(2) ?
C5 C6 . 1.379(2) ?
C6 N2 . 1.3439(18) ?
C7 C14 . 1.543(2) ?
C7 C8 . 1.544(2) ?
C8 C9 . 1.536(2) ?
C9 C10 . 1.540(2) ?
C10 C11 . 1.5438(19) ?
C11 C12 . 1.545(2) ?
C12 C13 . 1.538(2) ?
C13 C14 . 1.538(2) ?
C15 N3 . 1.3463(18) ?
C15 C16 . 1.379(2) ?
C16 C17 . 1.390(2) ?
C17 N4 . 1.3473(18) ?
C17 C18 . 1.499(2) ?
C18 C19A . 1.504(14) ?
C18 C20 . 1.513(3) ?
C18 C19 . 1.537(3) ?
C18 C20A . 1.563(14) ?
N1 N2 . 1.3745(16) ?
N1 Cu1 7_566 1.8916(12) ?
N3 N4 . 1.3737(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Cu1 N1 . 7_566 163.32(5) ?
N4 Cu1 Cu1 . 7_566 100.49(4) ?
N1 Cu1 Cu1 7_566 7_566 96.16(4) ?
N3 B1 N2 . . 103.31(11) ?
N3 B1 C11 . . 112.44(11) ?
N2 B1 C11 . . 114.58(11) ?
N3 B1 C7 . . 111.26(11) ?
N2 B1 C7 . . 109.68(11) ?
C11 B1 C7 . . 105.70(11) ?
C4 C2 C1 . . 111.34(14) ?
C4 C2 C3 . . 110.78(14) ?
C1 C2 C3 . . 111.26(16) ?
N1 C4 C5 . . 109.65(13) ?
N1 C4 C2 . . 122.26(13) ?
C5 C4 C2 . . 128.09(14) ?
C6 C5 C4 . . 104.71(13) ?
N2 C6 C5 . . 109.93(13) ?
C14 C7 C8 . . 112.08(12) ?
C14 C7 B1 . . 110.08(12) ?
C8 C7 B1 . . 109.57(11) ?
C9 C8 C7 . . 114.50(12) ?
C8 C9 C10 . . 113.59(12) ?
C9 C10 C11 . . 115.11(12) ?
C10 C11 C12 . . 114.71(11) ?
C10 C11 B1 . . 109.33(11) ?
C12 C11 B1 . . 108.22(11) ?
C13 C12 C11 . . 115.21(12) ?
C14 C13 C12 . . 113.80(12) ?
C13 C14 C7 . . 115.74(12) ?
N3 C15 C16 . . 109.49(13) ?
C15 C16 C17 . . 105.02(13) ?
N4 C17 C16 . . 109.89(13) ?
N4 C17 C18 . . 121.24(13) ?
C16 C17 C18 . . 128.76(13) ?
C17 C18 C19A . . 112.8(12) ?
C17 C18 C20 . . 112.40(15) ?
C17 C18 C19 . . 108.25(16) ?
C20 C18 C19 . . 111.60(18) ?
C17 C18 C20A . . 106.9(10) ?
C19A C18 C20A . . 110.5(15) ?
C4 N1 N2 . . 107.45(11) ?
C4 N1 Cu1 . 7_566 123.07(10) ?
N2 N1 Cu1 . 7_566 128.78(9) ?
C6 N2 N1 . . 108.26(12) ?
C6 N2 B1 . . 125.23(12) ?
N1 N2 B1 . . 124.80(11) ?
C15 N3 N4 . . 108.46(11) ?
C15 N3 B1 . . 126.83(12) ?
N4 N3 B1 . . 123.69(11) ?
C17 N4 N3 . . 107.14(11) ?
C17 N4 Cu1 . . 124.10(10) ?
N3 N4 Cu1 . . 128.24(9) ?

