# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1576739'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 Cu N7 O2'
_chemical_formula_sum            'C22 H34 Cu N7 O2'
_chemical_formula_weight         492.10

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m :H'
_space_group_name_Hall           'R 3 -2"'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   16.177(5)
_cell_length_b                   16.177(5)
_cell_length_c                   8.509(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1928.5(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1562
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      24.95

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   ' multi-scan'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2696
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.768
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             833
_reflns_number_gt                773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.979

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+0.1996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 351 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         833
_refine_ls_number_parameters     68
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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_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
C1 C 0.10829(17) -0.10829(17) 0.9090(6) 0.0478(11) Uani 1 2 d S T P . .
C2 C 0.1356(2) -0.1356(2) 0.7549(7) 0.0640(15) Uani 1 2 d S T P . .
C3 C 0.1884(3) -0.1884(3) 0.7879(10) 0.124(3) Uani 1 2 d S T P . .
H3A H 0.2060 -0.2060 0.6884 0.186 Uiso 1 2 calc R U P . .
H3B H 0.2462 -0.1473 0.8484 0.186 Uiso 0.5 1 calc R U P . .
H3C H 0.1473 -0.2462 0.8484 0.186 Uiso 0.5 1 calc R U P . .
C4 C 0.1997(4) -0.0446(4) 0.6608(6) 0.0868(16) Uani 1 1 d . . . . .
H4A H 0.1653 -0.0101 0.6411 0.130 Uiso 1 1 calc R U . . .
H4B H 0.2168 -0.0618 0.5604 0.130 Uiso 1 1 calc R U . . .
H4C H 0.2578 -0.0039 0.7210 0.130 Uiso 1 1 calc R U . . .
C5 C 0.12623(18) -0.12623(18) 1.0635(7) 0.0603(13) Uani 1 2 d S T P . .
H5 H 0.1588 -0.1588 1.0943 0.072 Uiso 1 2 calc R U P . .
C6 C 0.08797(18) -0.08797(18) 1.1585(6) 0.0511(12) Uani 1 2 d S T P . .
H6 H 0.0885 -0.0885 1.2701 0.061 Uiso 1 2 calc R U P . .
C7 C 0.0000 0.0000 1.1170(7) 0.0352(16) Uani 1 6 d S T P . .
H7 H 0.0000 0.0000 1.2345 0.042 Uiso 1 6 calc R U P . .
O1 O -0.0388(3) -0.0776(7) 0.4641(7) 0.110(3) Uani 0.6667 2 d S T P . .
N1 N 0.06104(12) -0.06104(12) 0.9114(4) 0.0375(8) Uani 1 2 d S T P . .
N2 N 0.04910(13) -0.04910(13) 1.0677(4) 0.0347(9) Uani 1 2 d S T P . .
N3 N 0.0000 0.0000 0.5400(10) 0.095(4) Uani 1 6 d S T P . .
Cu Cu 0.0000 0.0000 0.76570(2) 0.0543(4) Uani 1 6 d S T P . .


_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
C1 N1 1.324(6) . ?
C1 C5 1.407(7) . ?
C1 C2 1.519(7) . ?
C2 C3 1.504(9) . ?
C2 C4 1.535(7) 6 ?
C2 C4 1.535(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.343(8) . ?
C5 H5 0.9500 . ?
C6 N2 1.335(6) . ?
C6 H6 0.9500 . ?
C7 N2 1.438(4) 3 ?
C7 N2 1.438(4) 2 ?
C7 N2 1.438(4) . ?
C7 H7 1.0000 . ?
O1 N3 1.264(9) . ?
N1 N2 1.372(5) . ?
N1 Cu 2.112(4) . ?
N3 O1 1.264(9) 2 ?
N3 O1 1.264(9) 3 ?
N3 Cu 1.921(9) . ?
Cu N1 2.112(4) 2 ?
Cu N1 2.112(4) 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
N1 C1 C5 110.1(4) . . ?
N1 C1 C2 121.2(5) . . ?
C5 C1 C2 128.8(5) . . ?
C3 C2 C1 109.5(5) . . ?
C3 C2 C4 109.8(3) . 6 ?
C1 C2 C4 109.0(3) . 6 ?
C3 C2 C4 109.8(3) . . ?
C1 C2 C4 109.0(3) . . ?
C4 C2 C4 109.6(6) 6 . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 106.1(4) . . ?
C6 C5 H5 127.0 . . ?
C1 C5 H5 127.0 . . ?
N2 C6 C5 107.6(4) . . ?
N2 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
N2 C7 N2 111.9(3) 3 2 ?
N2 C7 N2 111.9(3) 3 . ?
N2 C7 N2 111.9(3) 2 . ?
N2 C7 H7 106.9 3 . ?
N2 C7 H7 106.9 2 . ?
N2 C7 H7 106.9 . . ?
C1 N1 N2 105.0(4) . . ?
C1 N1 Cu 143.2(3) . . ?
N2 N1 Cu 111.8(3) . . ?
C6 N2 N1 111.2(4) . . ?
C6 N2 C7 127.7(4) . . ?
N1 N2 C7 121.1(4) . . ?
O1 N3 O1 96.2(7) . 2 ?
O1 N3 O1 96.2(7) . 3 ?
O1 N3 O1 96.2(7) 2 3 ?
O1 N3 Cu 120.7(5) . . ?
O1 N3 Cu 120.7(5) 2 . ?
O1 N3 Cu 120.7(5) 3 . ?
N3 Cu N1 125.93(9) . 2 ?
N3 Cu N1 125.93(9) . 3 ?
N1 Cu N1 89.06(13) 2 3 ?
N3 Cu N1 125.93(9) . . ?
N1 Cu N1 89.06(13) 2 . ?
N1 Cu N1 89.06(13) 3 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 180.000(2) . . . . ?
C5 C1 C2 C3 0.000(3) . . . . ?
N1 C1 C2 C4 -59.8(4) . . . 6 ?
C5 C1 C2 C4 120.2(4) . . . 6 ?
N1 C1 C2 C4 59.8(4) . . . . ?
C5 C1 C2 C4 -120.2(4) . . . . ?
N1 C1 C5 C6 0.000(2) . . . . ?
C2 C1 C5 C6 180.000(2) . . . . ?
C1 C5 C6 N2 0.000(2) . . . . ?
C5 C1 N1 N2 0.000(2) . . . . ?
C2 C1 N1 N2 180.000(1) . . . . ?
C5 C1 N1 Cu 180.000(2) . . . . ?
C2 C1 N1 Cu 0.000(2) . . . . ?
C5 C6 N2 N1 0.000(2) . . . . ?
C5 C6 N2 C7 180.000(3) . . . . ?
C1 N1 N2 C6 0.000(2) . . . . ?
Cu N1 N2 C6 180.000(2) . . . . ?
C1 N1 N2 C7 180.000(2) . . . . ?
Cu N1 N2 C7 0.000(3) . . . . ?
N2 C7 N2 C6 -116.8(4) 3 . . . ?
N2 C7 N2 C6 116.8(4) 2 . . . ?
N2 C7 N2 N1 63.2(4) 3 . . . ?
N2 C7 N2 N1 -63.2(4) 2 . . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_10104
_database_code_depnum_ccdc_archive 'CCDC 1576740'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H64 B Cu N8 O2 P2'
_chemical_formula_sum            'C57 H64 B Cu N8 O2 P2'
_chemical_formula_weight         1029.45

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1118(3)
_cell_length_b                   13.2532(4)
_cell_length_c                   18.1725(6)
_cell_angle_alpha                96.0070(10)
_cell_angle_beta                 98.3170(10)
_cell_angle_gamma                107.554(2)
_cell_volume                     2942.15(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    29120
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      25.028

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow-green'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.8874
_exptl_absorpt_process_details   
;
 ?
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20994
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.07
_reflns_number_total             10105
_reflns_number_gt                6649
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0706P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10105
_refine_ls_number_parameters     628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.004

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
Cu1 Cu 0.17155(4) -0.03569(4) 0.22272(3) 0.04104(17) Uani 1 1 d . . .
P1 P 0.78026(8) 0.24873(8) 0.25976(6) 0.0345(3) Uani 1 1 d . . .
P2 P 0.78774(8) 0.23886(8) 0.42448(6) 0.0383(3) Uani 1 1 d . . .
O1 O 0.0139(4) -0.2031(3) 0.2572(2) 0.0890(12) Uani 1 1 d . . .
O2 O 0.1711(3) -0.1914(3) 0.3116(2) 0.0884(12) Uani 1 1 d . . .
N1 N 0.1117(3) -0.1580(3) 0.2701(2) 0.0479(9) Uani 1 1 d . . .
N2 N 0.2266(2) -0.0225(2) 0.12681(17) 0.0352(7) Uani 1 1 d . . .
N3 N 0.1980(2) 0.0477(2) 0.08460(17) 0.0351(7) Uani 1 1 d . . .
N4 N 0.1108(2) 0.1856(2) 0.05432(18) 0.0389(8) Uani 1 1 d . . .
N5 N 0.1996(2) 0.2681(2) 0.04640(19) 0.0428(8) Uani 1 1 d . . .
N6 N 0.1705(2) 0.1724(2) 0.19049(18) 0.0372(7) Uani 1 1 d . . .
N7 N 0.1879(2) 0.1194(2) 0.24991(17) 0.0352(7) Uani 1 1 d . . .
N8 N 0.7875(2) 0.2818(2) 0.34648(17) 0.0421(8) Uani 1 1 d . . .
C1 C 0.2877(3) -0.0664(3) 0.0891(2) 0.0371(9) Uani 1 1 d . . .
C2 C 0.3332(3) -0.1489(3) 0.1204(2) 0.0428(10) Uani 1 1 d . . .
C3 C 0.3949(3) -0.1066(3) 0.2014(2) 0.0505(11) Uani 1 1 d . . .
H3A H 0.3450 -0.0918 0.2331 0.076 Uiso 1 1 calc R . .
H3B H 0.4546 -0.0405 0.2025 0.076 Uiso 1 1 calc R . .
H3C H 0.4244 -0.1605 0.2206 0.076 Uiso 1 1 calc R . .
C4 C 0.2417(5) -0.2536(4) 0.1190(3) 0.0932(14) Uani 1 1 d . . .
H4A H 0.1904 -0.2398 0.1497 0.140 Uiso 1 1 calc R . .
H4B H 0.2727 -0.3059 0.1392 0.140 Uiso 1 1 calc R . .
H4C H 0.2034 -0.2822 0.0670 0.140 Uiso 1 1 calc R . .
C5 C 0.4131(4) -0.1703(5) 0.0722(3) 0.0854(12) Uani 1 1 d . . .
H5A H 0.4434 -0.2234 0.0920 0.128 Uiso 1 1 calc R . .
H5B H 0.4722 -0.1035 0.0737 0.128 Uiso 1 1 calc R . .
H5C H 0.3750 -0.1978 0.0201 0.128 Uiso 1 1 calc R . .
C6 C 0.2966(3) -0.0257(3) 0.0222(2) 0.0464(10) Uani 1 1 d . . .
H6 H 0.3342 -0.0436 -0.0155 0.056 Uiso 1 1 calc R . .
C7 C 0.2392(3) 0.0466(3) 0.0217(2) 0.0474(11) Uani 1 1 d . . .
H7 H 0.2306 0.0882 -0.0168 0.057 Uiso 1 1 calc R . .
C8 C 0.0256(3) 0.1738(3) -0.0005(2) 0.0463(10) Uani 1 1 d . . .
H8 H -0.0440 0.1209 -0.0073 0.056 Uiso 1 1 calc R . .
C9 C 0.0563(3) 0.2509(3) -0.0446(2) 0.0535(11) Uani 1 1 d . . .
H9 H 0.0128 0.2636 -0.0869 0.064 Uiso 1 1 calc R . .
C10 C 0.1670(3) 0.3076(3) -0.0137(2) 0.0397(9) Uani 1 1 d . . .
C11 C 0.2427(4) 0.4024(3) -0.0377(2) 0.0498(11) Uani 1 1 d . . .
C12 C 0.2025(5) 0.4072(5) -0.1203(4) 0.120(3) Uani 1 1 d . . .
H12A H 0.2515 0.4701 -0.1355 0.180 Uiso 1 1 calc R . .
H12B H 0.1289 0.4123 -0.1263 0.180 Uiso 1 1 calc R . .
H12C H 0.2015 0.3421 -0.1519 0.180 Uiso 1 1 calc R . .
C13 C 0.2445(5) 0.5027(4) 0.0089(3) 0.0932(14) Uani 1 1 d . . .
H13A H 0.2930 0.5648 -0.0074 0.140 Uiso 1 1 calc R . .
H13B H 0.2708 0.5014 0.0620 0.140 Uiso 1 1 calc R . .
H13C H 0.1707 0.5077 0.0027 0.140 Uiso 1 1 calc R . .
C14 C 0.3517(4) 0.3900(5) -0.0344(3) 0.0854(12) Uani 1 1 d . . .
H14A H 0.4007 0.4523 -0.0501 0.128 Uiso 1 1 calc R . .
H14B H 0.3457 0.3249 -0.0681 0.128 Uiso 1 1 calc R . .
H14C H 0.3808 0.3845 0.0173 0.128 Uiso 1 1 calc R . .
C15 C 0.1938(3) 0.2772(3) 0.2175(2) 0.0465(10) Uani 1 1 d . . .
H15 H 0.1892 0.3316 0.1883 0.056 Uiso 1 1 calc R . .
C16 C 0.2252(3) 0.2920(3) 0.2939(3) 0.0501(11) Uani 1 1 d . . .
H16 H 0.2452 0.3576 0.3276 0.060 Uiso 1 1 calc R . .
C17 C 0.2220(3) 0.1929(3) 0.3126(2) 0.0382(9) Uani 1 1 d . . .
C18 C 0.2504(3) 0.1624(3) 0.3889(2) 0.0439(10) Uani 1 1 d . . .
C19 C 0.1461(4) 0.1001(4) 0.4128(2) 0.0599(12) Uani 1 1 d . . .
H19A H 0.1637 0.0798 0.4622 0.090 Uiso 1 1 calc R . .
H19B H 0.1083 0.0353 0.3758 0.090 Uiso 1 1 calc R . .
H19C H 0.0990 0.1448 0.4158 0.090 Uiso 1 1 calc R . .
C20 C 0.3273(4) 0.0945(4) 0.3876(3) 0.0689(14) Uani 1 1 d . . .
H20A H 0.3437 0.0760 0.4378 0.103 Uiso 1 1 calc R . .
H20B H 0.3950 0.1357 0.3732 0.103 Uiso 1 1 calc R . .
H20C H 0.2920 0.0288 0.3511 0.103 Uiso 1 1 calc R . .
C21 C 0.3081(4) 0.2647(4) 0.4464(2) 0.0659(13) Uani 1 1 d . . .
H21A H 0.3266 0.2452 0.4960 0.099 Uiso 1 1 calc R . .
H21B H 0.2598 0.3082 0.4491 0.099 Uiso 1 1 calc R . .
H21C H 0.3749 0.3058 0.4308 0.099 Uiso 1 1 calc R . .
C22 C 0.8846(3) 0.3461(3) 0.2273(2) 0.0399(10) Uani 1 1 d . . .
C23 C 0.9287(3) 0.4501(3) 0.2677(3) 0.0528(11) Uani 1 1 d . . .
H23 H 0.9045 0.4679 0.3126 0.063 Uiso 1 1 calc R . .
C24 C 1.0069(4) 0.5266(4) 0.2427(3) 0.0706(15) Uani 1 1 d . . .
H24 H 1.0358 0.5976 0.2695 0.085 Uiso 1 1 calc R . .
C25 C 1.0432(4) 0.4991(4) 0.1782(4) 0.0747(16) Uani 1 1 d . . .
H25 H 1.0983 0.5515 0.1615 0.090 Uiso 1 1 calc R . .
C26 C 1.0010(4) 0.3972(4) 0.1377(3) 0.0668(15) Uani 1 1 d . . .
H26 H 1.0260 0.3799 0.0930 0.080 Uiso 1 1 calc R . .
C27 C 0.9221(3) 0.3203(3) 0.1626(2) 0.0485(11) Uani 1 1 d . . .
H27 H 0.8933 0.2495 0.1353 0.058 Uiso 1 1 calc R . .
C28 C 0.6516(3) 0.2477(3) 0.2103(2) 0.0330(9) Uani 1 1 d . . .
C29 C 0.6400(3) 0.2831(3) 0.1413(2) 0.0462(10) Uani 1 1 d . . .
H29 H 0.7018 0.3076 0.1184 0.055 Uiso 1 1 calc R . .
C30 C 0.5397(3) 0.2831(3) 0.1056(2) 0.0482(11) Uani 1 1 d . . .
H30 H 0.5334 0.3089 0.0589 0.058 Uiso 1 1 calc R . .
C31 C 0.4489(3) 0.2462(3) 0.1369(2) 0.0452(10) Uani 1 1 d . . .
H31 H 0.3803 0.2473 0.1123 0.054 Uiso 1 1 calc R . .
C32 C 0.4577(3) 0.2079(3) 0.2038(2) 0.0501(11) Uani 1 1 d . . .
H32 H 0.3946 0.1805 0.2248 0.060 Uiso 1 1 calc R . .
C33 C 0.5584(3) 0.2087(3) 0.2411(2) 0.0470(10) Uani 1 1 d . . .
H33 H 0.5638 0.1826 0.2878 0.056 Uiso 1 1 calc R . .
C34 C 0.7950(3) 0.1199(3) 0.2333(2) 0.0337(9) Uani 1 1 d . . .
C35 C 0.7094(3) 0.0330(3) 0.1970(2) 0.0448(10) Uani 1 1 d . . .
H35 H 0.6400 0.0408 0.1824 0.054 Uiso 1 1 calc R . .
C36 C 0.7227(3) -0.0667(3) 0.1813(3) 0.0569(12) Uani 1 1 d . . .
H36 H 0.6626 -0.1268 0.1565 0.068 Uiso 1 1 calc R . .
C37 C 0.8224(4) -0.0778(3) 0.2016(3) 0.0528(11) Uani 1 1 d . . .
H37 H 0.8315 -0.1459 0.1910 0.063 Uiso 1 1 calc R . .
C38 C 0.9090(3) 0.0078(3) 0.2368(3) 0.0495(11) Uani 1 1 d . . .
H38 H 0.9783 -0.0009 0.2498 0.059 Uiso 1 1 calc R . .
C39 C 0.8974(3) 0.1069(3) 0.2539(2) 0.0428(10) Uani 1 1 d . . .
H39 H 0.9580 0.1661 0.2794 0.051 Uiso 1 1 calc R . .
C40 C 0.7188(3) 0.0976(3) 0.4169(2) 0.0431(10) Uani 1 1 d . . .
C41 C 0.6071(3) 0.0617(4) 0.4185(2) 0.0529(11) Uani 1 1 d . . .
H41 H 0.5711 0.1120 0.4304 0.063 Uiso 1 1 calc R . .
C42 C 0.5493(4) -0.0463(4) 0.4028(3) 0.0653(13) Uani 1 1 d . . .
H42 H 0.4733 -0.0701 0.4028 0.078 Uiso 1 1 calc R . .
C43 C 0.6021(4) -0.1202(4) 0.3871(3) 0.0628(13) Uani 1 1 d . . .
H43 H 0.5628 -0.1947 0.3767 0.075 Uiso 1 1 calc R . .
C44 C 0.7119(5) -0.0844(4) 0.3867(3) 0.0677(14) Uani 1 1 d . . .
H44 H 0.7480 -0.1350 0.3760 0.081 Uiso 1 1 calc R . .
C45 C 0.7709(4) 0.0236(3) 0.4014(2) 0.0512(11) Uani 1 1 d . . .
H45 H 0.8467 0.0467 0.4008 0.061 Uiso 1 1 calc R . .
C46 C 0.9232(3) 0.2723(3) 0.4767(2) 0.0425(10) Uani 1 1 d . . .
C47 C 0.9477(4) 0.2271(5) 0.5387(2) 0.0669(15) Uani 1 1 d . . .
H47 H 0.8939 0.1694 0.5519 0.080 Uiso 1 1 calc R . .
C48 C 1.0540(5) 0.2676(6) 0.5828(3) 0.093(2) Uani 1 1 d . . .
H48 H 1.0723 0.2387 0.6267 0.112 Uiso 1 1 calc R . .
C49 C 1.1312(4) 0.3510(6) 0.5603(4) 0.094(2) Uani 1 1 d . . .
H49 H 1.2028 0.3785 0.5894 0.113 Uiso 1 1 calc R . .
C50 C 1.1067(4) 0.3944(5) 0.4974(4) 0.0791(16) Uani 1 1 d . . .
H50 H 1.1604 0.4505 0.4826 0.095 Uiso 1 1 calc R . .
C51 C 1.0031(3) 0.3549(4) 0.4566(3) 0.0581(12) Uani 1 1 d . . .
H51 H 0.9852 0.3848 0.4132 0.070 Uiso 1 1 calc R . .
C52 C 0.7174(3) 0.3062(3) 0.4800(2) 0.0410(10) Uani 1 1 d . . .
C53 C 0.7211(4) 0.2983(4) 0.5554(2) 0.0574(12) Uani 1 1 d . . .
H53 H 0.7599 0.2565 0.5787 0.069 Uiso 1 1 calc R . .
C54 C 0.6670(4) 0.3525(4) 0.5968(3) 0.0731(15) Uani 1 1 d . . .
H54 H 0.6678 0.3461 0.6485 0.088 Uiso 1 1 calc R . .
C55 C 0.6128(4) 0.4148(4) 0.5646(3) 0.0684(14) Uani 1 1 d . . .
H55 H 0.5775 0.4524 0.5940 0.082 Uiso 1 1 calc R . .
C56 C 0.6095(3) 0.4230(4) 0.4900(3) 0.0615(13) Uani 1 1 d . . .
H56 H 0.5710 0.4654 0.4673 0.074 Uiso 1 1 calc R . .
C57 C 0.6622(3) 0.3695(3) 0.4476(3) 0.0484(11) Uani 1 1 d . . .
H57 H 0.6606 0.3762 0.3959 0.058 Uiso 1 1 calc R . .
B1 B 0.1209(4) 0.1096(4) 0.1092(3) 0.0396(11) Uani 1 1 d . . .
H1' H 0.0404 0.0547 0.1110 0.048 Uiso 1 1 d 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 N1 1.925(4) . ?
Cu1 N2 1.985(3) . ?
Cu1 N7 2.001(3) . ?
P1 N8 1.572(3) . ?
P1 C28 1.789(4) . ?
P1 C22 1.793(4) . ?
P1 C34 1.799(4) . ?
P2 N8 1.582(3) . ?
P2 C46 1.789(4) . ?
P2 C40 1.797(4) . ?
P2 C52 1.800(4) . ?
O1 N1 1.216(5) . ?
O2 N1 1.216(4) . ?
N2 C1 1.345(4) . ?
N2 N3 1.368(4) . ?
N3 C7 1.333(4) . ?
N3 B1 1.565(5) . ?
N4 C8 1.343(5) . ?
N4 N5 1.373(4) . ?
N4 B1 1.510(5) . ?
N5 C10 1.331(5) . ?
N6 C15 1.350(5) . ?
N6 N7 1.377(4) . ?
N6 B1 1.561(5) . ?
N7 C17 1.343(5) . ?
C1 C6 1.387(5) . ?
C1 C2 1.517(5) . ?
C2 C3 1.532(6) . ?
C2 C5 1.528(6) . ?
C2 C4 1.532(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.385(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.366(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.497(5) . ?
C11 C14 1.480(6) . ?
C11 C13 1.491(6) . ?
C11 C12 1.531(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.365(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.511(5) . ?
C18 C19 1.519(5) . ?
C18 C21 1.536(6) . ?
C18 C20 1.541(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.398(6) . ?
C22 C27 1.387(5) . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.389(5) . ?
C28 C33 1.396(5) . ?
C29 C30 1.379(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.368(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.368(5) . ?
C34 C39 1.407(5) . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.361(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.359(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.383(5) . ?
C40 C41 1.403(5) . ?
C41 C42 1.379(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.372(6) . ?
C46 C51 1.391(6) . ?
C47 C48 1.417(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.386(5) . ?
C52 C53 1.381(5) . ?
C53 C54 1.390(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.365(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
B1 H1' 1.0938 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 131.98(13) . . ?
N1 Cu1 N7 131.53(13) . . ?
N2 Cu1 N7 96.33(12) . . ?
N8 P1 C28 109.06(17) . . ?
N8 P1 C22 109.49(18) . . ?
C28 P1 C22 107.80(17) . . ?
N8 P1 C34 115.06(17) . . ?
C28 P1 C34 107.98(17) . . ?
C22 P1 C34 107.21(17) . . ?
N8 P2 C46 111.31(18) . . ?
N8 P2 C40 114.29(18) . . ?
C46 P2 C40 109.81(19) . . ?
N8 P2 C52 107.94(18) . . ?
C46 P2 C52 106.38(18) . . ?
C40 P2 C52 106.68(18) . . ?
O2 N1 O1 120.0(4) . . ?
O2 N1 Cu1 120.5(3) . . ?
O1 N1 Cu1 119.5(3) . . ?
C1 N2 N3 106.9(3) . . ?
C1 N2 Cu1 136.5(2) . . ?
N3 N2 Cu1 116.6(2) . . ?
C7 N3 N2 109.7(3) . . ?
C7 N3 B1 128.9(3) . . ?
N2 N3 B1 121.2(3) . . ?
C8 N4 N5 110.6(3) . . ?
C8 N4 B1 127.1(3) . . ?
N5 N4 B1 121.2(3) . . ?
C10 N5 N4 105.8(3) . . ?
C15 N6 N7 108.5(3) . . ?
C15 N6 B1 130.3(3) . . ?
N7 N6 B1 120.9(3) . . ?
C17 N7 N6 107.0(3) . . ?
C17 N7 Cu1 136.8(3) . . ?
N6 N7 Cu1 115.9(2) . . ?
P1 N8 P2 143.9(2) . . ?
N2 C1 C6 109.4(3) . . ?
N2 C1 C2 120.8(3) . . ?
C6 C1 C2 129.8(3) . . ?
C1 C2 C3 110.5(3) . . ?
C1 C2 C5 108.6(3) . . ?
C3 C2 C5 108.3(4) . . ?
C1 C2 C4 110.7(4) . . ?
C3 C2 C4 109.2(4) . . ?
C5 C2 C4 109.5(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 105.6(3) . . ?
C7 C6 H6 127.2 . . ?
C1 C6 H6 127.2 . . ?
N3 C7 C6 108.3(4) . . ?
N3 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
N4 C8 C9 108.2(3) . . ?
N4 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
C8 C9 C10 105.1(4) . . ?
C8 C9 H9 127.5 . . ?
C10 C9 H9 127.5 . . ?
N5 C10 C9 110.3(3) . . ?
N5 C10 C11 120.5(4) . . ?
C9 C10 C11 129.1(4) . . ?
C14 C11 C13 113.4(5) . . ?
C14 C11 C10 110.0(4) . . ?
C13 C11 C10 109.5(4) . . ?
C14 C11 C12 105.9(4) . . ?
C13 C11 C12 108.3(5) . . ?
C10 C11 C12 109.7(4) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 108.6(4) . . ?
N6 C15 H15 125.7 . . ?
C16 C15 H15 125.7 . . ?
C15 C16 C17 106.4(4) . . ?
C15 C16 H16 126.8 . . ?
C17 C16 H16 126.8 . . ?
N7 C17 C16 109.4(4) . . ?
N7 C17 C18 121.3(3) . . ?
C16 C17 C18 129.3(4) . . ?
C17 C18 C19 108.9(3) . . ?
C17 C18 C21 109.2(4) . . ?
C19 C18 C21 109.1(3) . . ?
C17 C18 C20 111.7(3) . . ?
C19 C18 C20 109.8(4) . . ?
C21 C18 C20 108.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.4(4) . . ?
C23 C22 P1 119.4(3) . . ?
C27 C22 P1 121.1(3) . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C22 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C29 C28 C33 118.1(3) . . ?
C29 C28 P1 122.4(3) . . ?
C33 C28 P1 119.4(3) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.6(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.3(4) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C35 C34 C39 118.7(3) . . ?
C35 C34 P1 122.5(3) . . ?
C39 C34 P1 118.7(3) . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 119.5(4) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
C45 C40 C41 119.3(4) . . ?
C45 C40 P2 121.1(3) . . ?
C41 C40 P2 119.2(3) . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.0(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 119.3(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 121.5(5) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C40 119.5(4) . . ?
C44 C45 H45 120.2 . . ?
C40 C45 H45 120.2 . . ?
C47 C46 C51 120.0(4) . . ?
C47 C46 P2 122.7(3) . . ?
C51 C46 P2 117.0(3) . . ?
C46 C47 C48 119.3(5) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C49 C48 C47 118.4(5) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C50 C49 C48 121.9(5) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C51 118.4(6) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C50 C51 C46 121.9(5) . . ?
C50 C51 H51 119.0 . . ?
C46 C51 H51 119.0 . . ?
C57 C52 C53 119.5(4) . . ?
C57 C52 P2 119.9(3) . . ?
C53 C52 P2 120.5(3) . . ?
C52 C53 C54 119.0(4) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C55 C54 C53 121.2(5) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 119.8(5) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 120.0(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C52 C57 C56 120.4(4) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
N4 B1 N3 108.6(3) . . ?
N4 B1 N6 110.7(3) . . ?
N3 B1 N6 108.8(3) . . ?
N4 B1 H1' 110.0 . . ?
N3 B1 H1' 111.6 . . ?
N6 B1 H1' 107.2 . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.094
