# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_g390_mn
_database_code_depnum_ccdc_archive 'CCDC 1582551'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2017-11-27 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         'C14 H39 B Cl N4 P Zn'
_chemical_formula_sum            'C14 H39 B Cl N4 P Zn'
_chemical_formula_weight         406.09

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7586(8)
_cell_length_b                   29.766(3)
_cell_length_c                   9.2778(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.393(4)
_cell_angle_gamma                90
_cell_volume                     2129.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3063
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      26.5

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    1.356
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16133
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.368
_diffrn_reflns_theta_max         26.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4361
_reflns_number_gt                3063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0433P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4361
_refine_ls_number_parameters     208
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.29916(4) 0.62103(2) 0.39607(3) 0.01671(11) Uani 1 1 d . . . . .
Cl1 Cl 0.48476(10) 0.59004(3) 0.25570(8) 0.0255(2) Uani 1 1 d . . . . .
P1 P 0.34718(9) 0.62698(3) 0.65092(8) 0.01527(19) Uani 1 1 d . . . . .
B1 B 0.1505(5) 0.64731(14) 0.7472(4) 0.0220(8) Uani 1 1 d D . . . .
H1A H 0.179(4) 0.6522(8) 0.8658(13) 0.033 Uiso 1 1 d D U . . .
H1B H 0.043(3) 0.6226(8) 0.730(3) 0.033 Uiso 1 1 d D U . . .
H1C H 0.107(3) 0.6795(5) 0.696(3) 0.033 Uiso 1 1 d D U . . .
N1 N 0.5067(3) 0.66618(8) 0.6808(2) 0.0169(6) Uani 1 1 d . . . . .
N2 N 0.4006(3) 0.57538(9) 0.7150(2) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.0491(3) 0.59855(9) 0.3145(2) 0.0190(6) Uani 1 1 d . . . . .
N4 N 0.2252(3) 0.68366(9) 0.2953(3) 0.0200(6) Uani 1 1 d . . . . .
C1 C 0.6505(4) 0.66760(11) 0.5915(3) 0.0199(7) Uani 1 1 d . . . . .
H1D H 0.6116 0.6545 0.4952 0.024 Uiso 1 1 calc R U . . .
H1E H 0.7466 0.6488 0.6374 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5490(4) 0.68482(11) 0.8273(3) 0.0220(7) Uani 1 1 d . . . . .
H2A H 0.4421 0.6850 0.8764 0.026 Uiso 1 1 calc R U . . .
H2B H 0.5857 0.7164 0.8180 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5029(5) 0.54413(12) 0.6385(3) 0.0307(8) Uani 1 1 d . . . . .
H3A H 0.4950 0.5532 0.5353 0.037 Uiso 1 1 calc R U . . .
H3B H 0.4511 0.5138 0.6425 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3782(4) 0.56235(11) 0.8640(3) 0.0258(8) Uani 1 1 d . . . . .
H4A H 0.3325 0.5883 0.9146 0.031 Uiso 1 1 calc R U . . .
H4B H 0.4926 0.5544 0.9158 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0474(4) 0.64147(11) 0.2960(3) 0.0252(8) Uani 1 1 d . . . . .
H5A H -0.0651 0.6538 0.3923 0.030 Uiso 1 1 calc R U . . .
H5B H -0.1627 0.6360 0.2417 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0515(4) 0.67493(11) 0.2148(3) 0.0264(8) Uani 1 1 d . . . . .
H6A H 0.0656 0.6631 0.1171 0.032 Uiso 1 1 calc R U . . .
H6B H -0.0146 0.7034 0.2028 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7174(4) 0.71476(11) 0.5710(4) 0.0291(8) Uani 1 1 d . . . . .
H7A H 0.8131 0.7137 0.5105 0.044 Uiso 1 1 calc R U . . .
H7B H 0.6236 0.7334 0.5234 0.044 Uiso 1 1 calc R U . . .
H7C H 0.7586 0.7277 0.6657 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6894(4) 0.66025(13) 0.9235(3) 0.0328(9) Uani 1 1 d . . . . .
H8A H 0.7080 0.6751 1.0182 0.049 Uiso 1 1 calc R U . . .
H8B H 0.6535 0.6291 0.9365 0.049 Uiso 1 1 calc R U . . .
H8C H 0.7975 0.6606 0.8780 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6940(5) 0.54136(14) 0.6983(4) 0.0445(11) Uani 1 1 d . . . . .
H9A H 0.7531 0.5197 0.6411 0.067 Uiso 1 1 calc R U . . .
H9B H 0.7477 0.5710 0.6923 0.067 Uiso 1 1 calc R U . . .
H9C H 0.7038 0.5316 0.7997 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2561(5) 0.52304(13) 0.8707(4) 0.0487(11) Uani 1 1 d . . . . .
H10A H 0.2454 0.5157 0.9722 0.073 Uiso 1 1 calc R U . . .
H10B H 0.1418 0.5310 0.8214 0.073 Uiso 1 1 calc R U . . .
H10C H 0.3018 0.4970 0.8226 0.073 Uiso 1 1 calc R U . . .
C11 C -0.0297(4) 0.56987(12) 0.4199(3) 0.0275(8) Uani 1 1 d . . . . .
H11A H 0.0341 0.5415 0.4322 0.041 Uiso 1 1 calc R U . . .
H11B H -0.0244 0.5854 0.5135 0.041 Uiso 1 1 calc R U . . .
H11C H -0.1510 0.5638 0.3839 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0437(4) 0.57433(12) 0.1744(3) 0.0264(8) Uani 1 1 d . . . . .
H12A H 0.0956 0.5931 0.1040 0.040 Uiso 1 1 calc R U . . .
H12B H 0.1088 0.5462 0.1887 0.040 Uiso 1 1 calc R U . . .
H12C H -0.0771 0.5677 0.1380 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3479(4) 0.69893(13) 0.1948(3) 0.0335(9) Uani 1 1 d . . . . .
H13A H 0.3583 0.6758 0.1211 0.050 Uiso 1 1 calc R U . . .
H13B H 0.3051 0.7268 0.1475 0.050 Uiso 1 1 calc R U . . .
H13C H 0.4618 0.7043 0.2490 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2114(4) 0.71901(11) 0.4056(3) 0.0275(8) Uani 1 1 d . . . . .
H14A H 0.1302 0.7093 0.4731 0.041 Uiso 1 1 calc R U . . .
H14B H 0.3257 0.7243 0.4591 0.041 Uiso 1 1 calc R U . . .
H14C H 0.1690 0.7468 0.3575 0.041 Uiso 1 1 calc R U . . .


_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
Zn1 N3 2.111(2) . ?
Zn1 N4 2.135(3) . ?
Zn1 Cl1 2.2445(8) . ?
Zn1 P1 2.3589(8) . ?
P1 N2 1.682(3) . ?
P1 N1 1.701(3) . ?
P1 B1 1.949(4) . ?
B1 H1A 1.107(11) . ?
B1 H1B 1.110(11) . ?
B1 H1C 1.107(11) . ?
N1 C1 1.462(4) . ?
N1 C2 1.471(4) . ?
N2 C3 1.457(4) . ?
N2 C4 1.465(4) . ?
N3 C11 1.481(4) . ?
N3 C5 1.481(4) . ?
N3 C12 1.483(4) . ?
N4 C13 1.477(4) . ?
N4 C14 1.479(4) . ?
N4 C6 1.489(4) . ?
C1 C7 1.516(4) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C8 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C9 1.526(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C10 1.511(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.509(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 . ?

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
N3 Zn1 N4 85.89(10) . . ?
N3 Zn1 Cl1 106.57(7) . . ?
N4 Zn1 Cl1 105.27(7) . . ?
N3 Zn1 P1 114.79(7) . . ?
N4 Zn1 P1 112.21(7) . . ?
Cl1 Zn1 P1 124.92(3) . . ?
N2 P1 N1 114.98(13) . . ?
N2 P1 B1 107.25(15) . . ?
N1 P1 B1 107.75(15) . . ?
N2 P1 Zn1 106.90(9) . . ?
N1 P1 Zn1 104.23(8) . . ?
B1 P1 Zn1 116.01(11) . . ?
P1 B1 H1A 114.5(16) . . ?
P1 B1 H1B 110.1(16) . . ?
H1A B1 H1B 107.1(14) . . ?
P1 B1 H1C 106.8(16) . . ?
H1A B1 H1C 109.3(14) . . ?
H1B B1 H1C 109.0(14) . . ?
C1 N1 C2 114.0(2) . . ?
C1 N1 P1 120.95(19) . . ?
C2 N1 P1 119.5(2) . . ?
C3 N2 C4 114.8(2) . . ?
C3 N2 P1 122.5(2) . . ?
C4 N2 P1 121.6(2) . . ?
C11 N3 C5 109.5(2) . . ?
C11 N3 C12 109.0(2) . . ?
C5 N3 C12 110.7(2) . . ?
C11 N3 Zn1 112.12(18) . . ?
C5 N3 Zn1 101.57(18) . . ?
C12 N3 Zn1 113.80(19) . . ?
C13 N4 C14 108.6(3) . . ?
C13 N4 C6 110.4(2) . . ?
C14 N4 C6 109.9(2) . . ?
C13 N4 Zn1 112.6(2) . . ?
C14 N4 Zn1 110.80(18) . . ?
C6 N4 Zn1 104.56(19) . . ?
N1 C1 C7 113.0(3) . . ?
N1 C1 H1D 109.0 . . ?
C7 C1 H1D 109.0 . . ?
N1 C1 H1E 109.0 . . ?
C7 C1 H1E 109.0 . . ?
H1D C1 H1E 107.8 . . ?
N1 C2 C8 115.7(3) . . ?
N1 C2 H2A 108.4 . . ?
C8 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
C8 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
N2 C3 C9 114.7(3) . . ?
N2 C3 H3A 108.6 . . ?
C9 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C9 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
N2 C4 C10 112.6(3) . . ?
N2 C4 H4A 109.1 . . ?
C10 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C10 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 110.4(3) . . ?
N3 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 110.3(2) . . ?
N4 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
N3 Zn1 P1 N2 83.12(12) . . . . ?
N4 Zn1 P1 N2 179.04(12) . . . . ?
Cl1 Zn1 P1 N2 -51.76(11) . . . . ?
N3 Zn1 P1 N1 -154.71(12) . . . . ?
N4 Zn1 P1 N1 -58.78(12) . . . . ?
Cl1 Zn1 P1 N1 70.42(10) . . . . ?
N3 Zn1 P1 B1 -36.43(16) . . . . ?
N4 Zn1 P1 B1 59.50(16) . . . . ?
Cl1 Zn1 P1 B1 -171.30(14) . . . . ?
N2 P1 N1 C1 77.8(2) . . . . ?
B1 P1 N1 C1 -162.7(2) . . . . ?
Zn1 P1 N1 C1 -38.9(2) . . . . ?
N2 P1 N1 C2 -74.5(2) . . . . ?
B1 P1 N1 C2 45.0(3) . . . . ?
Zn1 P1 N1 C2 168.8(2) . . . . ?
N1 P1 N2 C3 -79.8(3) . . . . ?
B1 P1 N2 C3 160.4(3) . . . . ?
Zn1 P1 N2 C3 35.4(3) . . . . ?
N1 P1 N2 C4 87.5(3) . . . . ?
B1 P1 N2 C4 -32.3(3) . . . . ?
Zn1 P1 N2 C4 -157.3(2) . . . . ?
N4 Zn1 N3 C11 -140.1(2) . . . . ?
Cl1 Zn1 N3 C11 115.2(2) . . . . ?
P1 Zn1 N3 C11 -27.5(2) . . . . ?
N4 Zn1 N3 C5 -23.30(17) . . . . ?
Cl1 Zn1 N3 C5 -128.02(16) . . . . ?
P1 Zn1 N3 C5 89.29(17) . . . . ?
N4 Zn1 N3 C12 95.6(2) . . . . ?
Cl1 Zn1 N3 C12 -9.1(2) . . . . ?
P1 Zn1 N3 C12 -151.77(19) . . . . ?
N3 Zn1 N4 C13 -125.2(2) . . . . ?
Cl1 Zn1 N4 C13 -19.1(2) . . . . ?
P1 Zn1 N4 C13 119.72(19) . . . . ?
N3 Zn1 N4 C14 113.0(2) . . . . ?
Cl1 Zn1 N4 C14 -140.94(19) . . . . ?
P1 Zn1 N4 C14 -2.1(2) . . . . ?
N3 Zn1 N4 C6 -5.32(18) . . . . ?
Cl1 Zn1 N4 C6 100.75(18) . . . . ?
P1 Zn1 N4 C6 -120.45(17) . . . . ?
C2 N1 C1 C7 -58.7(3) . . . . ?
P1 N1 C1 C7 147.6(2) . . . . ?
C1 N1 C2 C8 -63.1(4) . . . . ?
P1 N1 C2 C8 91.0(3) . . . . ?
C4 N2 C3 C9 -67.3(4) . . . . ?
P1 N2 C3 C9 100.9(3) . . . . ?
C3 N2 C4 C10 -72.1(4) . . . . ?
P1 N2 C4 C10 119.7(3) . . . . ?
C11 N3 C5 C6 168.0(2) . . . . ?
C12 N3 C5 C6 -71.8(3) . . . . ?
Zn1 N3 C5 C6 49.3(2) . . . . ?
C13 N4 C6 C5 155.0(3) . . . . ?
C14 N4 C6 C5 -85.2(3) . . . . ?
Zn1 N4 C6 C5 33.7(3) . . . . ?
N3 C5 C6 N4 -59.5(3) . . . . ?

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
C3 H3A Cl1 0.99 2.81 3.793(3) 172.6 .
C13 H13A Cl1 0.98 2.96 3.438(4) 111.1 .

_refine_diff_density_max         0.924
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_g405_mn
_database_code_depnum_ccdc_archive 'CCDC 1582554'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2017-11-27 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         'C35 H59 B Cu N4 P, C4 H10 O'
_chemical_formula_sum            'C39 H69 B Cu N4 O P'
_chemical_formula_weight         715.30

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4854(9)
_cell_length_b                   16.7096(12)
_cell_length_c                   20.7813(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.058(7)
_cell_angle_gamma                90
_cell_volume                     4335.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8839
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      30.5

_exptl_crystal_description       prisms
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.383
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53570
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         30.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13161
_reflns_number_gt                8838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          
;
Solvent diethylether disordered, use of constraints (EADP) and
restraints (SAME, DFIX) for the refonement. Disordered atoms
refined isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+1.9546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13161
_refine_ls_number_parameters     430
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.028
_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_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 0.18199(2) 0.33389(2) 0.23642(2) 0.01852(6) Uani 1 1 d . . . . .
P1 P 0.11543(3) 0.33321(3) 0.33498(2) 0.01784(8) Uani 1 1 d . . . . .
N1 N 0.15837(11) 0.34849(8) 0.09776(6) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.30701(10) 0.29072(8) 0.11899(6) 0.0206(3) Uani 1 1 d . . . . .
N3 N -0.00664(11) 0.37705(8) 0.32882(7) 0.0230(3) Uani 1 1 d . . . . .
N4 N 0.20196(12) 0.38402(9) 0.38300(7) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.22209(12) 0.32627(9) 0.14785(7) 0.0188(3) Uani 1 1 d . . . . .
C2 C -0.03569(13) 0.35223(10) 0.11535(8) 0.0225(3) Uani 1 1 d . . . . .
C3 C 0.05996(13) 0.39362(10) 0.10598(8) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.06650(15) 0.47753(10) 0.10494(8) 0.0267(4) Uani 1 1 d . . . . .
C5 C 0.40236(13) 0.18572(11) 0.17797(9) 0.0258(4) Uani 1 1 d . . . . .
C6 C 0.40129(13) 0.26296(10) 0.15300(8) 0.0229(3) Uani 1 1 d . . . . .
C7 C 0.48802(14) 0.31634(12) 0.15823(9) 0.0302(4) Uani 1 1 d . . . . .
C8 C 0.20246(14) 0.32721(11) 0.03889(8) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.1726 0.3364 -0.0025 0.030 Uiso 1 1 calc R U . . .
C9 C 0.29689(14) 0.29058(11) 0.05237(8) 0.0260(4) Uani 1 1 d . . . . .
H9 H 0.3463 0.2691 0.0222 0.031 Uiso 1 1 calc R U . . .
C10 C -0.02899(16) 0.52010(11) 0.11264(9) 0.0332(4) Uani 1 1 d . . . . .
H10 H -0.0277 0.5769 0.1119 0.040 Uiso 1 1 calc R U . . .
C11 C -0.12527(16) 0.48076(11) 0.12126(9) 0.0323(4) Uani 1 1 d . . . . .
H11 H -0.1894 0.5107 0.1261 0.039 Uiso 1 1 calc R U . . .
C12 C -0.12887(14) 0.39794(11) 0.12290(9) 0.0285(4) Uani 1 1 d . . . . .
H12 H -0.1956 0.3717 0.1292 0.034 Uiso 1 1 calc R U . . .
C13 C 0.57871(15) 0.28818(14) 0.19060(10) 0.0396(5) Uani 1 1 d . . . . .
H13 H 0.6389 0.3224 0.1954 0.048 Uiso 1 1 calc R U . . .
C14 C 0.58286(15) 0.21202(14) 0.21562(10) 0.0398(5) Uani 1 1 d . . . . .
H14 H 0.6456 0.1944 0.2373 0.048 Uiso 1 1 calc R U . . .
C15 C 0.49600(14) 0.16090(13) 0.20938(10) 0.0343(4) Uani 1 1 d . . . . .
H15 H 0.5000 0.1083 0.2266 0.041 Uiso 1 1 calc R U . . .
C16 C -0.04218(14) 0.26120(10) 0.11845(9) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.0325 0.2397 0.1169 0.032 Uiso 1 1 calc R U . . .
C17 C 0.17262(17) 0.52178(11) 0.09909(9) 0.0337(4) Uani 1 1 d . . . . .
H17 H 0.2273 0.4833 0.0823 0.040 Uiso 1 1 calc R U . . .
C18 C 0.30664(14) 0.12918(11) 0.17376(10) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.2487 0.1573 0.1493 0.036 Uiso 1 1 calc R U . . .
C19 C 0.48511(16) 0.39991(13) 0.12965(10) 0.0396(5) Uani 1 1 d . . . . .
H19 H 0.4096 0.4115 0.1165 0.047 Uiso 1 1 calc R U . . .
C20 C -0.02394(14) 0.44463(11) 0.28550(9) 0.0275(4) Uani 1 1 d . . . . .
H20A H -0.0988 0.4429 0.2699 0.033 Uiso 1 1 calc R U . . .
H20B H 0.0235 0.4383 0.2477 0.033 Uiso 1 1 calc R U . . .
C21 C -0.09359(15) 0.36263(13) 0.37460(9) 0.0343(4) Uani 1 1 d . . . . .
H21A H -0.1191 0.4145 0.3917 0.041 Uiso 1 1 calc R U . . .
H21B H -0.0658 0.3309 0.4112 0.041 Uiso 1 1 calc R U . . .
C22 C 0.19864(16) 0.37697(12) 0.45334(8) 0.0341(4) Uani 1 1 d . . . . .
H22A H 0.2725 0.3823 0.4702 0.041 Uiso 1 1 calc R U . . .
H22B H 0.1728 0.3228 0.4646 0.041 Uiso 1 1 calc R U . . .
C23 C 0.26475(15) 0.45078(12) 0.35834(10) 0.0344(4) Uani 1 1 d . . . . .
H23A H 0.2500 0.4988 0.3848 0.041 Uiso 1 1 calc R U . . .
H23B H 0.2417 0.4625 0.3137 0.041 Uiso 1 1 calc R U . . .
C24 C -0.0922(2) 0.23474(13) 0.18170(11) 0.0501(6) Uani 1 1 d . . . . .
H24A H -0.0513 0.2572 0.2177 0.075 Uiso 1 1 calc R U . . .
H24B H -0.1664 0.2538 0.1838 0.075 Uiso 1 1 calc R U . . .
H24C H -0.0913 0.1762 0.1843 0.075 Uiso 1 1 calc R U . . .
C25 C -0.1026(2) 0.22806(13) 0.06066(12) 0.0550(6) Uani 1 1 d . . . . .
H25A H -0.0682 0.2463 0.0209 0.082 Uiso 1 1 calc R U . . .
H25B H -0.1018 0.1694 0.0622 0.082 Uiso 1 1 calc R U . . .
H25C H -0.1769 0.2471 0.0617 0.082 Uiso 1 1 calc R U . . .
C26 C 0.1664(2) 0.59259(13) 0.05244(11) 0.0487(6) Uani 1 1 d . . . . .
H26A H 0.2363 0.6191 0.0503 0.073 Uiso 1 1 calc R U . . .
H26B H 0.1464 0.5732 0.0096 0.073 Uiso 1 1 calc R U . . .
H26C H 0.1124 0.6308 0.0676 0.073 Uiso 1 1 calc R U . . .
C27 C 0.2097(2) 0.55061(15) 0.16532(11) 0.0564(7) Uani 1 1 d . . . . .
H27A H 0.2781 0.5790 0.1610 0.085 Uiso 1 1 calc R U . . .
H27B H 0.1559 0.5868 0.1835 0.085 Uiso 1 1 calc R U . . .
H27C H 0.2190 0.5045 0.1939 0.085 Uiso 1 1 calc R U . . .
C28 C 0.26382(18) 0.11108(15) 0.24100(12) 0.0484(6) Uani 1 1 d . . . . .
H28A H 0.2024 0.0748 0.2377 0.073 Uiso 1 1 calc R U . . .
H28B H 0.3202 0.0858 0.2668 0.073 Uiso 1 1 calc R U . . .
H28C H 0.2413 0.1610 0.2617 0.073 Uiso 1 1 calc R U . . .
C29 C 0.33419(19) 0.05262(14) 0.13713(14) 0.0602(7) Uani 1 1 d . . . . .
H29A H 0.2710 0.0178 0.1354 0.090 Uiso 1 1 calc R U . . .
H29B H 0.3566 0.0662 0.0933 0.090 Uiso 1 1 calc R U . . .
H29C H 0.3926 0.0247 0.1592 0.090 Uiso 1 1 calc R U . . .
C30 C 0.5553(2) 0.40479(18) 0.06950(13) 0.0627(7) Uani 1 1 d . . . . .
H30A H 0.5326 0.3639 0.0386 0.094 Uiso 1 1 calc R U . . .
H30B H 0.5481 0.4579 0.0500 0.094 Uiso 1 1 calc R U . . .
H30C H 0.6303 0.3956 0.0814 0.094 Uiso 1 1 calc R U . . .
C31 C 0.5187(3) 0.46268(16) 0.17844(15) 0.0849(11) Uani 1 1 d . . . . .
H31A H 0.5160 0.5158 0.1585 0.127 Uiso 1 1 calc R U . . .
H31B H 0.4700 0.4611 0.2154 0.127 Uiso 1 1 calc R U . . .
H31C H 0.5919 0.4517 0.1930 0.127 Uiso 1 1 calc R U . . .
C32 C -0.00338(18) 0.52659(12) 0.31531(12) 0.0465(6) Uani 1 1 d . . . . .
H32A H -0.0168 0.5683 0.2832 0.070 Uiso 1 1 calc R U . . .
H32B H -0.0513 0.5344 0.3521 0.070 Uiso 1 1 calc R U . . .
H32C H 0.0712 0.5298 0.3299 0.070 Uiso 1 1 calc R U . . .
C33 C -0.18710(18) 0.31840(17) 0.34413(14) 0.0607(7) Uani 1 1 d . . . . .
H33A H -0.2432 0.3101 0.3764 0.091 Uiso 1 1 calc R U . . .
H33B H -0.2159 0.3501 0.3084 0.091 Uiso 1 1 calc R U . . .
H33C H -0.1626 0.2665 0.3279 0.091 Uiso 1 1 calc R U . . .
C34 C 0.1279(2) 0.43837(16) 0.48678(11) 0.0564(7) Uani 1 1 d . . . . .
H34A H 0.1301 0.4295 0.5334 0.085 Uiso 1 1 calc R U . . .
H34B H 0.1539 0.4924 0.4771 0.085 Uiso 1 1 calc R U . . .
H34C H 0.0540 0.4327 0.4714 0.085 Uiso 1 1 calc R U . . .
C35 C 0.38402(19) 0.43461(19) 0.35870(15) 0.0700(8) Uani 1 1 d . . . . .
H35A H 0.4221 0.4813 0.3417 0.105 Uiso 1 1 calc R U . . .
H35B H 0.4078 0.4242 0.4029 0.105 Uiso 1 1 calc R U . . .
H35C H 0.3994 0.3879 0.3318 0.105 Uiso 1 1 calc R U . . .
B1 B 0.09077(17) 0.22788(12) 0.37185(10) 0.0273(4) Uani 1 1 d D . . . .
H1A H 0.0370(11) 0.1967(11) 0.3362(7) 0.041 Uiso 1 1 d D U . . .
H1B H 0.1714(10) 0.1986(11) 0.3757(8) 0.041 Uiso 1 1 d D U . . .
H1C H 0.0500(12) 0.2317(12) 0.4200(6) 0.041 Uiso 1 1 d D U . . .
C3L C 0.4238(2) 0.2976(2) -0.11179(13) 0.0716(9) Uani 1 1 d D . . . .
H3L1 H 0.4342 0.3214 -0.1544 0.107 Uiso 1 1 calc R U . . .
H3L2 H 0.3648 0.2590 -0.1135 0.107 Uiso 1 1 calc R U . . .
H3L3 H 0.4066 0.3398 -0.0807 0.107 Uiso 1 1 calc R U . . .
C1L C 0.52420(18) 0.25593(16) -0.09146(12) 0.0553(6) Uani 1 1 d D . . . .
H1L1 H 0.5425 0.2133 -0.1226 0.066 Uiso 1 1 calc R U . . .
H1L2 H 0.5844 0.2944 -0.0897 0.066 Uiso 1 1 calc R U . . .
O1L O 0.50640(11) 0.22253(10) -0.03004(8) 0.0529(4) Uani 1 1 d D . . . .
C2L C 0.6015(3) 0.1722(3) -0.0231(2) 0.0513(9) Uiso 0.542(3) 1 d D . P A 1
H2L1 H 0.6674 0.2050 -0.0216 0.062 Uiso 0.542(3) 1 calc R U P A 1
H2L2 H 0.6071 0.1335 -0.0590 0.062 Uiso 0.542(3) 1 calc R U P A 1
C4L C 0.5835(4) 0.1299(3) 0.0397(2) 0.0672(11) Uiso 0.542(3) 1 d D . P A 1
H4L1 H 0.6441 0.0943 0.0486 0.101 Uiso 0.542(3) 1 calc R U P A 1
H4L2 H 0.5774 0.1695 0.0744 0.101 Uiso 0.542(3) 1 calc R U P A 1
H4L3 H 0.5174 0.0984 0.0373 0.101 Uiso 0.542(3) 1 calc R U P A 1
C2K C 0.5930(4) 0.1954(3) 0.0115(3) 0.0513(9) Uiso 0.458(3) 1 d D . P A 2
H2K1 H 0.5734 0.2030 0.0573 0.062 Uiso 0.458(3) 1 calc R U P A 2
H2K2 H 0.6590 0.2264 0.0027 0.062 Uiso 0.458(3) 1 calc R U P A 2
C4K C 0.6115(5) 0.1074(3) -0.0023(3) 0.0672(11) Uiso 0.458(3) 1 d D . P A 2
H4K1 H 0.6696 0.0874 0.0251 0.101 Uiso 0.458(3) 1 calc R U P A 2
H4K2 H 0.5458 0.0773 0.0067 0.101 Uiso 0.458(3) 1 calc R U P A 2
H4K3 H 0.6311 0.1005 -0.0476 0.101 Uiso 0.458(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.9123(16) . ?
Cu1 P1 2.2112(5) . ?
P1 N3 1.6956(14) . ?
P1 N4 1.6975(15) . ?
P1 B1 1.944(2) . ?
N1 C1 1.361(2) . ?
N1 C8 1.388(2) . ?
N1 C3 1.452(2) . ?
N2 C1 1.356(2) . ?
N2 C9 1.390(2) . ?
N2 C6 1.449(2) . ?
N3 C20 1.460(2) . ?
N3 C21 1.464(2) . ?
N4 C23 1.457(2) . ?
N4 C22 1.467(2) . ?
C2 C3 1.394(2) . ?
C2 C12 1.401(2) . ?
C2 C16 1.525(2) . ?
C3 C4 1.405(2) . ?
C4 C10 1.398(3) . ?
C4 C17 1.522(3) . ?
C5 C6 1.391(3) . ?
C5 C15 1.401(2) . ?
C5 C18 1.526(2) . ?
C6 C7 1.407(2) . ?
C7 C13 1.398(3) . ?
C7 C19 1.518(3) . ?
C8 C9 1.357(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.522(3) . ?
C16 C25 1.522(3) . ?
C16 H16 1.0000 . ?
C17 C27 1.530(3) . ?
C17 C26 1.532(3) . ?
C17 H17 1.0000 . ?
C18 C28 1.527(3) . ?
C18 C29 1.528(3) . ?
C18 H18 1.0000 . ?
C19 C31 1.518(3) . ?
C19 C30 1.530(3) . ?
C19 H19 1.0000 . ?
C20 C32 1.525(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C33 1.519(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C34 1.522(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C35 1.513(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
B1 H1A 1.128(10) . ?
B1 H1B 1.123(10) . ?
B1 H1C 1.125(10) . ?
C3L C1L 1.495(3) . ?
C3L H3L1 0.9800 . ?
C3L H3L2 0.9800 . ?
C3L H3L3 0.9800 . ?
C1L O1L 1.411(3) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
O1L C2K 1.456(4) . ?
O1L C2L 1.462(4) . ?
C2L C4L 1.501(5) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
C4L H4L1 0.9800 . ?
C4L H4L2 0.9800 . ?
C4L H4L3 0.9800 . ?
C2K C4K 1.516(5) . ?
C2K H2K1 0.9900 . ?
C2K H2K2 0.9900 . ?
C4K H4K1 0.9800 . ?
C4K H4K2 0.9800 . ?
C4K H4K3 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
C1 Cu1 P1 172.00(5) . . ?
N3 P1 N4 113.57(7) . . ?
N3 P1 B1 106.15(8) . . ?
N4 P1 B1 108.78(8) . . ?
N3 P1 Cu1 105.45(5) . . ?
N4 P1 Cu1 107.60(5) . . ?
B1 P1 Cu1 115.43(7) . . ?
C1 N1 C8 111.84(13) . . ?
C1 N1 C3 123.08(13) . . ?
C8 N1 C3 124.97(14) . . ?
C1 N2 C9 111.77(13) . . ?
C1 N2 C6 124.06(13) . . ?
C9 N2 C6 123.94(13) . . ?
C20 N3 C21 114.75(14) . . ?
C20 N3 P1 120.86(11) . . ?
C21 N3 P1 123.15(12) . . ?
C23 N4 C22 115.32(15) . . ?
C23 N4 P1 121.23(12) . . ?
C22 N4 P1 121.80(12) . . ?
N2 C1 N1 103.77(13) . . ?
N2 C1 Cu1 131.34(12) . . ?
N1 C1 Cu1 124.37(11) . . ?
C3 C2 C12 117.19(16) . . ?
C3 C2 C16 123.13(15) . . ?
C12 C2 C16 119.68(16) . . ?
C2 C3 C4 123.18(15) . . ?
C2 C3 N1 118.95(14) . . ?
C4 C3 N1 117.86(15) . . ?
C10 C4 C3 117.17(17) . . ?
C10 C4 C17 120.30(16) . . ?
C3 C4 C17 122.46(16) . . ?
C6 C5 C15 117.13(16) . . ?
C6 C5 C18 123.09(15) . . ?
C15 C5 C18 119.77(17) . . ?
C5 C6 C7 123.52(16) . . ?
C5 C6 N2 119.11(14) . . ?
C7 C6 N2 117.36(16) . . ?
C13 C7 C6 116.53(18) . . ?
C13 C7 C19 121.13(17) . . ?
C6 C7 C19 122.34(17) . . ?
C9 C8 N1 106.19(15) . . ?
C9 C8 H8 126.9 . . ?
N1 C8 H8 126.9 . . ?
C8 C9 N2 106.43(14) . . ?
C8 C9 H9 126.8 . . ?
N2 C9 H9 126.8 . . ?
C11 C10 C4 121.00(17) . . ?
C11 C10 H10 119.5 . . ?
C4 C10 H10 119.5 . . ?
C10 C11 C12 120.44(17) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C2 121.01(18) . . ?
C11 C12 H12 119.5 . . ?
C2 C12 H12 119.5 . . ?
C14 C13 C7 121.55(18) . . ?
C14 C13 H13 119.2 . . ?
C7 C13 H13 119.2 . . ?
C13 C14 C15 120.37(18) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C5 120.89(19) . . ?
C14 C15 H15 119.6 . . ?
C5 C15 H15 119.6 . . ?
C24 C16 C25 111.84(18) . . ?
C24 C16 C2 110.38(16) . . ?
C25 C16 C2 110.85(16) . . ?
C24 C16 H16 107.9 . . ?
C25 C16 H16 107.9 . . ?
C2 C16 H16 107.9 . . ?
C4 C17 C27 110.13(17) . . ?
C4 C17 C26 112.46(17) . . ?
C27 C17 C26 109.97(17) . . ?
C4 C17 H17 108.0 . . ?
C27 C17 H17 108.0 . . ?
C26 C17 H17 108.0 . . ?
C5 C18 C28 110.19(16) . . ?
C5 C18 C29 111.73(16) . . ?
C28 C18 C29 111.67(19) . . ?
C5 C18 H18 107.7 . . ?
C28 C18 H18 107.7 . . ?
C29 C18 H18 107.7 . . ?
C31 C19 C7 111.59(19) . . ?
C31 C19 C30 110.5(2) . . ?
C7 C19 C30 110.80(19) . . ?
C31 C19 H19 107.9 . . ?
C7 C19 H19 107.9 . . ?
C30 C19 H19 107.9 . . ?
N3 C20 C32 114.80(16) . . ?
N3 C20 H20A 108.6 . . ?
C32 C20 H20A 108.6 . . ?
N3 C20 H20B 108.6 . . ?
C32 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
N3 C21 C33 112.29(17) . . ?
N3 C21 H21A 109.1 . . ?
C33 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C33 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N4 C22 C34 114.69(17) . . ?
N4 C22 H22A 108.6 . . ?
C34 C22 H22A 108.6 . . ?
N4 C22 H22B 108.6 . . ?
C34 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
N4 C23 C35 113.04(18) . . ?
N4 C23 H23A 109.0 . . ?
C35 C23 H23A 109.0 . . ?
N4 C23 H23B 109.0 . . ?
C35 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C26 H26A 109.5 . . ?
C17 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C17 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C27 H27A 109.5 . . ?
C17 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C17 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 H28A 109.5 . . ?
C18 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C18 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C29 H29A 109.5 . . ?
C18 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C18 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C30 H30A 109.5 . . ?
C19 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C19 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C20 C32 H32A 109.5 . . ?
C20 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C20 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C34 H34A 109.5 . . ?
C22 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C22 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 B1 H1A 104.7(11) . . ?
P1 B1 H1B 106.3(11) . . ?
H1A B1 H1B 112.2(11) . . ?
P1 B1 H1C 111.8(10) . . ?
H1A B1 H1C 110.0(10) . . ?
H1B B1 H1C 111.6(10) . . ?
C1L C3L H3L1 109.5 . . ?
C1L C3L H3L2 109.5 . . ?
H3L1 C3L H3L2 109.5 . . ?
C1L C3L H3L3 109.5 . . ?
H3L1 C3L H3L3 109.5 . . ?
H3L2 C3L H3L3 109.5 . . ?
O1L C1L C3L 107.90(18) . . ?
O1L C1L H1L1 110.1 . . ?
C3L C1L H1L1 110.1 . . ?
O1L C1L H1L2 110.1 . . ?
C3L C1L H1L2 110.1 . . ?
H1L1 C1L H1L2 108.4 . . ?
C1L O1L C2K 122.9(3) . . ?
C1L O1L C2L 100.9(2) . . ?
O1L C2L C4L 103.6(3) . . ?
O1L C2L H2L1 111.0 . . ?
C4L C2L H2L1 111.0 . . ?
O1L C2L H2L2 111.0 . . ?
C4L C2L H2L2 111.0 . . ?
H2L1 C2L H2L2 109.0 . . ?
C2L C4L H4L1 109.5 . . ?
C2L C4L H4L2 109.5 . . ?
H4L1 C4L H4L2 109.5 . . ?
C2L C4L H4L3 109.5 . . ?
H4L1 C4L H4L3 109.5 . . ?
H4L2 C4L H4L3 109.5 . . ?
O1L C2K C4K 107.6(4) . . ?
O1L C2K H2K1 110.2 . . ?
C4K C2K H2K1 110.2 . . ?
O1L C2K H2K2 110.2 . . ?
C4K C2K H2K2 110.2 . . ?
H2K1 C2K H2K2 108.5 . . ?
C2K C4K H4K1 109.5 . . ?
C2K C4K H4K2 109.5 . . ?
H4K1 C4K H4K2 109.5 . . ?
C2K C4K H4K3 109.5 . . ?
H4K1 C4K H4K3 109.5 . . ?
H4K2 C4K H4K3 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
N4 P1 N3 C20 80.06(14) . . . . ?
B1 P1 N3 C20 -160.46(14) . . . . ?
Cu1 P1 N3 C20 -37.51(14) . . . . ?
N4 P1 N3 C21 -86.54(16) . . . . ?
B1 P1 N3 C21 32.94(17) . . . . ?
Cu1 P1 N3 C21 155.89(13) . . . . ?
N3 P1 N4 C23 -84.09(15) . . . . ?
B1 P1 N4 C23 157.95(14) . . . . ?
Cu1 P1 N4 C23 32.23(15) . . . . ?
N3 P1 N4 C22 80.61(15) . . . . ?
B1 P1 N4 C22 -37.35(16) . . . . ?
Cu1 P1 N4 C22 -163.07(13) . . . . ?
C9 N2 C1 N1 -0.03(18) . . . . ?
C6 N2 C1 N1 174.64(14) . . . . ?
C9 N2 C1 Cu1 171.83(13) . . . . ?
C6 N2 C1 Cu1 -13.5(2) . . . . ?
C8 N1 C1 N2 0.07(18) . . . . ?
C3 N1 C1 N2 -176.18(14) . . . . ?
C8 N1 C1 Cu1 -172.53(12) . . . . ?
C3 N1 C1 Cu1 11.2(2) . . . . ?
C12 C2 C3 C4 1.1(2) . . . . ?
C16 C2 C3 C4 -178.14(16) . . . . ?
C12 C2 C3 N1 -179.82(14) . . . . ?
C16 C2 C3 N1 1.0(2) . . . . ?
C1 N1 C3 C2 -89.52(19) . . . . ?
C8 N1 C3 C2 94.73(19) . . . . ?
C1 N1 C3 C4 89.63(19) . . . . ?
C8 N1 C3 C4 -86.1(2) . . . . ?
C2 C3 C4 C10 -1.2(3) . . . . ?
N1 C3 C4 C10 179.73(15) . . . . ?
C2 C3 C4 C17 175.84(16) . . . . ?
N1 C3 C4 C17 -3.3(2) . . . . ?
C15 C5 C6 C7 -0.5(3) . . . . ?
C18 C5 C6 C7 178.13(17) . . . . ?
C15 C5 C6 N2 178.78(15) . . . . ?
C18 C5 C6 N2 -2.6(2) . . . . ?
C1 N2 C6 C5 88.1(2) . . . . ?
C9 N2 C6 C5 -97.9(2) . . . . ?
C1 N2 C6 C7 -92.6(2) . . . . ?
C9 N2 C6 C7 81.5(2) . . . . ?
C5 C6 C7 C13 0.0(3) . . . . ?
N2 C6 C7 C13 -179.33(16) . . . . ?
C5 C6 C7 C19 179.11(17) . . . . ?
N2 C6 C7 C19 -0.2(3) . . . . ?
C1 N1 C8 C9 -0.08(19) . . . . ?
C3 N1 C8 C9 176.08(15) . . . . ?
N1 C8 C9 N2 0.06(19) . . . . ?
C1 N2 C9 C8 0.0(2) . . . . ?
C6 N2 C9 C8 -174.70(15) . . . . ?
C3 C4 C10 C11 0.4(3) . . . . ?
C17 C4 C10 C11 -176.70(17) . . . . ?
C4 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C2 -0.5(3) . . . . ?
C3 C2 C12 C11 -0.2(3) . . . . ?
C16 C2 C12 C11 179.04(17) . . . . ?
C6 C7 C13 C14 0.4(3) . . . . ?
C19 C7 C13 C14 -178.77(19) . . . . ?
C7 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C5 -0.4(3) . . . . ?
C6 C5 C15 C14 0.7(3) . . . . ?
C18 C5 C15 C14 -177.97(18) . . . . ?
C3 C2 C16 C24 122.97(19) . . . . ?
C12 C2 C16 C24 -56.2(2) . . . . ?
C3 C2 C16 C25 -112.5(2) . . . . ?
C12 C2 C16 C25 68.3(2) . . . . ?
C10 C4 C17 C27 77.2(2) . . . . ?
C3 C4 C17 C27 -99.7(2) . . . . ?
C10 C4 C17 C26 -45.8(2) . . . . ?
C3 C4 C17 C26 137.29(18) . . . . ?
C6 C5 C18 C28 -115.1(2) . . . . ?
C15 C5 C18 C28 63.5(2) . . . . ?
C6 C5 C18 C29 120.1(2) . . . . ?
C15 C5 C18 C29 -61.3(2) . . . . ?
C13 C7 C19 C31 -50.9(3) . . . . ?
C6 C7 C19 C31 130.0(2) . . . . ?
C13 C7 C19 C30 72.8(2) . . . . ?
C6 C7 C19 C30 -106.3(2) . . . . ?
C21 N3 C20 C32 78.3(2) . . . . ?
P1 N3 C20 C32 -89.36(18) . . . . ?
C20 N3 C21 C33 79.5(2) . . . . ?
P1 N3 C21 C33 -113.12(18) . . . . ?
C23 N4 C22 C34 74.4(2) . . . . ?
P1 N4 C22 C34 -91.2(2) . . . . ?
C22 N4 C23 C35 79.1(2) . . . . ?
P1 N4 C23 C35 -115.30(19) . . . . ?
C3L C1L O1L C2K -164.0(3) . . . . ?
C3L C1L O1L C2L 169.5(3) . . . . ?
C1L O1L C2L C4L -176.0(3) . . . . ?
C1L O1L C2K C4K -91.7(5) . . . . ?

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
C9 H9 O1L 0.95 2.41 3.328(2) 163.8 .

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.059

