# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_hung420p1bar
_database_code_depnum_ccdc_archive 'CCDC 1054456'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_SHFSU01_hung420p1bar        
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The author tried SQUEEZE and the asymmetric unit contains 1 
disordered diethyl ether molecule. Refinment with solvent molecule treated
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON give the follow result: 
_refine_ls_shift/su_max           0.005 
_refine_ls_shift/su_mean          0.000 
;
_vrf_PLAT029_hung420p1bar        
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.858 Note  
RESPONSE: at high angles the reflections were completely absent, even for 
long exposure time. Dispite the poor quality of the data, the connectivity and
gross conformation are not in doubt.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 N12 O Zn4, C4 H10 O'
_chemical_formula_sum            'C46 H40 N12 O2 Zn4'
_chemical_formula_weight         1054.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.283(2)
_cell_length_b                   10.474(2)
_cell_length_c                   20.857(4)
_cell_angle_alpha                95.09(3)
_cell_angle_beta                 94.25(3)
_cell_angle_gamma                96.25(3)
_cell_volume                     2216.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    764
_cell_measurement_theta_min      3
_cell_measurement_theta_max      45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    2.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24479
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         67.17
_reflns_number_total             6818
_reflns_number_gt                5784
_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)+(0.0173P)²+53.2833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6818
_refine_ls_number_parameters     512
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.1133
_refine_ls_wR_factor_ref         0.2831
_refine_ls_wR_factor_gt          0.2773
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          1.125
_refine_ls_shift/su_mean         0.007

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
Zn1 Zn 0.51964(17) 0.64835(15) 0.31578(8) 0.0464(4) Uani 1 1 d . . .
Zn2 Zn 0.39010(17) 0.88765(16) 0.26153(8) 0.0483(5) Uani 1 1 d . . .
Zn3 Zn 0.62582(17) 0.77563(16) 0.19328(8) 0.0491(5) Uani 1 1 d . . .
Zn4 Zn 0.67563(19) 0.92898(17) 0.33230(9) 0.0588(5) Uani 1 1 d . . .
N1A N 0.7697(12) 0.9181(11) 0.1822(6) 0.063(3) Uani 1 1 d . . .
N1B N 0.5817(15) 1.0351(12) 0.3947(6) 0.075(4) Uani 1 1 d . . .
N1C N 0.4896(13) 0.7902(13) 0.1184(6) 0.065(3) Uani 1 1 d . . .
N1D N 0.8022(12) 0.8325(12) 0.3831(6) 0.065(3) Uani 1 1 d . . .
N1E N 0.2338(11) 0.7537(10) 0.2683(5) 0.054(3) Uani 1 1 d . . .
N1F N 0.5401(12) 0.4924(10) 0.2520(5) 0.053(3) Uani 1 1 d . . .
N2A N 0.7850(15) 1.0483(12) 0.2823(8) 0.082(4) Uani 1 1 d . . .
N2B N 0.3756(12) 1.0257(11) 0.3332(6) 0.058(3) Uani 1 1 d . . .
N2C N 0.3758(12) 0.9459(11) 0.1731(6) 0.058(3) Uani 1 1 d . . .
N2D N 0.6631(12) 0.6362(11) 0.3850(5) 0.058(3) Uani 1 1 d . . .
N2E N 0.3402(12) 0.6275(10) 0.3420(5) 0.054(3) Uani 1 1 d . . .
N2F N 0.6806(12) 0.5995(11) 0.1823(6) 0.061(3) Uani 1 1 d . . .
O1 O 0.5535(8) 0.8093(7) 0.2751(4) 0.0421(19) Uani 1 1 d . . .
C1A C 0.8201(17) 0.9178(18) 0.1239(10) 0.092(6) Uani 1 1 d D . .
H1A H 0.7944 0.8488 0.0927 0.111 Uiso 1 1 calc R . .
C1B C 0.643(2) 1.0895(18) 0.4518(8) 0.095(6) Uani 1 1 d . . .
H1B H 0.7250 1.0658 0.4635 0.115 Uiso 1 1 calc R . .
C1C C 0.5098(18) 0.739(2) 0.0588(8) 0.087(6) Uani 1 1 d . . .
H1C H 0.5645 0.6742 0.0552 0.104 Uiso 1 1 calc R . .
C1D C 0.9214(18) 0.8920(17) 0.4066(10) 0.094(7) Uani 1 1 d . . .
H1D H 0.9445 0.9743 0.3946 0.113 Uiso 1 1 calc R . .
C1E C 0.1155(15) 0.7754(16) 0.2411(9) 0.074(5) Uani 1 1 d . . .
H1E H 0.1131 0.8382 0.2123 0.089 Uiso 1 1 calc R . .
C1F C 0.4916(18) 0.3763(14) 0.2674(8) 0.074(5) Uani 1 1 d . . .
H1F H 0.4336 0.3718 0.2995 0.089 Uiso 1 1 calc R . .
C2A C 0.909(2) 1.0178(17) 0.1102(9) 0.141(11) Uani 1 1 d D . .
H2A H 0.9355 1.0143 0.0686 0.169 Uiso 1 1 calc R . .
C2B C 0.596(2) 1.173(2) 0.4924(11) 0.130(9) Uani 1 1 d D . .
H2B H 0.6490 1.2087 0.5289 0.156 Uiso 1 1 calc R . .
C2C C 0.454(3) 0.778(3) 0.0034(9) 0.121(8) Uani 1 1 d . . .
H2C H 0.4693 0.7378 -0.0364 0.145 Uiso 1 1 calc R . .
C2D C 1.008(2) 0.845(2) 0.4446(11) 0.131(10) Uani 1 1 d D . .
H2D H 1.0884 0.8935 0.4567 0.157 Uiso 1 1 calc R . .
C2E C -0.0014(16) 0.7095(18) 0.2539(9) 0.085(5) Uani 1 1 d . . .
H2E H -0.0801 0.7280 0.2338 0.103 Uiso 1 1 calc R . .
C2F C 0.525(2) 0.2632(15) 0.2374(9) 0.084(5) Uani 1 1 d . . .
H2F H 0.4893 0.1843 0.2494 0.101 Uiso 1 1 calc R . .
C3A C 0.961(2) 1.1219(19) 0.1520(9) 0.119(3) Uani 1 1 d D . .
H3A H 1.0239 1.1850 0.1413 0.143 Uiso 1 1 calc R . .
C3B C 0.472(2) 1.211(2) 0.4838(10) 0.119(3) Uani 1 1 d D . .
H3B H 0.4387 1.2670 0.5138 0.143 Uiso 1 1 calc R . .
C3C C 0.378(3) 0.874(2) 0.0054(13) 0.119(3) Uani 1 1 d . . .
H3C H 0.3426 0.9013 -0.0327 0.143 Uiso 1 1 calc R . .
C3D C 0.981(2) 0.726(2) 0.4670(11) 0.119(3) Uani 1 1 d D . .
H3D H 1.0410 0.6935 0.4951 0.143 Uiso 1 1 calc R . .
C3E C -0.002(3) 0.616(2) 0.2963(12) 0.119(3) Uani 1 1 d . . .
H3E H -0.0805 0.5707 0.3047 0.143 Uiso 1 1 calc R . .
C3F C 0.610(2) 0.266(3) 0.1901(12) 0.119(3) Uani 1 1 d . . .
H3F H 0.6300 0.1895 0.1695 0.143 Uiso 1 1 calc R . .
C4A C 0.9108(17) 1.1243(16) 0.2110(8) 0.112(8) Uani 1 1 d D . .
C4B C 0.401(2) 1.1592(17) 0.4271(8) 0.105(8) Uani 1 1 d D . .
C4C C 0.3521(18) 0.9290(19) 0.0626(7) 0.081(5) Uani 1 1 d . . .
C4D C 0.8615(15) 0.6582(19) 0.4454(7) 0.081(6) Uani 1 1 d D . .
C4E C 0.1157(15) 0.5913(15) 0.3262(8) 0.064(4) Uani 1 1 d . . .
C4F C 0.6628(19) 0.3775(14) 0.1732(8) 0.077(5) Uani 1 1 d . . .
C5A C 0.8189(15) 1.0220(14) 0.2218(10) 0.079(6) Uani 1 1 d D . .
C5B C 0.4618(17) 1.0691(13) 0.3848(7) 0.060(4) Uani 1 1 d . . .
C5C C 0.4094(14) 0.8825(13) 0.1204(7) 0.056(4) Uani 1 1 d . . .
C5D C 0.7751(13) 0.7154(13) 0.4027(6) 0.051(3) Uani 1 1 d . . .
C5E C 0.2336(14) 0.6630(12) 0.3096(6) 0.053(3) Uani 1 1 d . . .
C5F C 0.6239(13) 0.4924(11) 0.2054(6) 0.047(3) Uani 1 1 d . . .
C6A C 0.938(2) 1.2254(18) 0.2606(9) 0.096(2) Uani 1 1 d D . .
H6A H 0.9920 1.3034 0.2633 0.116 Uiso 1 1 calc R . .
C6B C 0.265(2) 1.1657(19) 0.3959(11) 0.096(2) Uani 1 1 d . . .
H6B H 0.1997 1.2129 0.4104 0.116 Uiso 1 1 calc R . .
C6C C 0.275(2) 1.0286(19) 0.0864(11) 0.096(2) Uani 1 1 d . . .
H6C H 0.2225 1.0776 0.0624 0.116 Uiso 1 1 calc R . .
C6D C 0.792(2) 0.533(2) 0.4535(10) 0.096(2) Uani 1 1 d . . .
H6DA H 0.8204 0.4704 0.4786 0.116 Uiso 1 1 calc R . .
C6E C 0.156(2) 0.5082(19) 0.3725(10) 0.096(2) Uani 1 1 d . . .
H6E H 0.1031 0.4496 0.3931 0.116 Uiso 1 1 calc R . .
C6F C 0.752(2) 0.4255(19) 0.1295(10) 0.096(2) Uani 1 1 d . . .
H6F H 0.7965 0.3762 0.1010 0.116 Uiso 1 1 calc R . .
C7A C 0.850(2) 1.1649(18) 0.3094(12) 0.122(9) Uani 1 1 d . . .
H7A H 0.8418 1.2017 0.3510 0.147 Uiso 1 1 calc R . .
C7B C 0.2633(18) 1.0826(16) 0.3399(10) 0.082(5) Uani 1 1 d . . .
H7B H 0.1914 1.0670 0.3093 0.098 Uiso 1 1 calc R . .
C7C C 0.2960(18) 1.0335(17) 0.1523(9) 0.082(5) Uani 1 1 d . . .
H7C H 0.2597 1.0911 0.1804 0.098 Uiso 1 1 calc R . .
C7D C 0.6701(19) 0.5259(16) 0.4142(7) 0.075(5) Uani 1 1 d . . .
H7D H 0.6050 0.4559 0.4095 0.090 Uiso 1 1 calc R . .
C7E C 0.2904(16) 0.5347(14) 0.3798(7) 0.066(4) Uani 1 1 d . . .
H7E H 0.3433 0.4938 0.4077 0.079 Uiso 1 1 calc R . .
C7F C 0.7602(18) 0.5560(17) 0.1368(9) 0.081(5) Uani 1 1 d . . .
H7F H 0.8133 0.6099 0.1139 0.098 Uiso 1 1 calc R . .
O2A O 0.216(4) 0.347(5) 0.038(3) 0.24(2) Uiso 0.51(3) 1 d PD A 1
C8A C -0.017(5) 0.267(6) -0.007(3) 0.149(15) Uiso 0.51(3) 1 d PD A 1
H81 H -0.0823 0.2247 0.0168 0.224 Uiso 0.51(3) 1 calc PR A 1
H82 H 0.0319 0.2041 -0.0274 0.224 Uiso 0.51(3) 1 calc PR A 1
H83 H -0.0597 0.3112 -0.0398 0.224 Uiso 0.51(3) 1 calc PR A 1
C9A C 0.076(4) 0.365(9) 0.039(4) 0.22(3) Uiso 0.51(3) 1 d PD A 1
H91 H 0.0652 0.4514 0.0273 0.269 Uiso 0.51(3) 1 calc PR A 1
H92 H 0.0509 0.3601 0.0824 0.269 Uiso 0.51(3) 1 calc PR A 1
C10A C 0.298(4) 0.432(8) 0.089(3) 0.23(2) Uiso 0.51(3) 1 d PD A 1
H101 H 0.3534 0.4950 0.0687 0.275 Uiso 0.51(3) 1 calc PR A 1
H102 H 0.3555 0.3805 0.1119 0.275 Uiso 0.51(3) 1 calc PR A 1
C11A C 0.222(6) 0.505(6) 0.138(3) 0.173(19) Uiso 0.51(3) 1 d PD A 1
H111 H 0.2821 0.5485 0.1728 0.259 Uiso 0.51(3) 1 calc PR A 1
H112 H 0.1602 0.4441 0.1559 0.259 Uiso 0.51(3) 1 calc PR A 1
H113 H 0.1754 0.5663 0.1176 0.259 Uiso 0.51(3) 1 calc PR A 1
O2B O 0.124(7) 0.339(5) 0.067(2) 0.24(2) Uiso 0.49(3) 1 d PD A 2
C8B C -0.041(6) 0.295(7) -0.031(3) 0.149(15) Uiso 0.49(3) 1 d PD A 2
H84 H -0.0764 0.3490 -0.0613 0.224 Uiso 0.49(3) 1 calc PR A 2
H85 H -0.0996 0.2824 0.0019 0.224 Uiso 0.49(3) 1 calc PR A 2
H86 H -0.0316 0.2124 -0.0538 0.224 Uiso 0.49(3) 1 calc PR A 2
C9B C 0.094(6) 0.358(9) -0.001(2) 0.22(3) Uiso 0.49(3) 1 d PD A 2
H93 H 0.1613 0.3249 -0.0256 0.269 Uiso 0.49(3) 1 calc PR A 2
H94 H 0.0991 0.4503 -0.0048 0.269 Uiso 0.49(3) 1 calc PR A 2
C10B C 0.233(7) 0.432(9) 0.098(2) 0.23(2) Uiso 0.49(3) 1 d PD A 2
H103 H 0.2284 0.5138 0.0803 0.275 Uiso 0.49(3) 1 calc PR A 2
H104 H 0.3148 0.4011 0.0881 0.275 Uiso 0.49(3) 1 calc PR A 2
C11B C 0.233(7) 0.456(7) 0.172(2) 0.173(19) Uiso 0.49(3) 1 d PD A 2
H114 H 0.3119 0.5091 0.1894 0.259 Uiso 0.49(3) 1 calc PR A 2
H115 H 0.2295 0.3745 0.1906 0.259 Uiso 0.49(3) 1 calc PR A 2
H116 H 0.1582 0.4978 0.1831 0.259 Uiso 0.49(3) 1 calc PR 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
Zn1 N2E 1.958(12) . ?
Zn1 O1 1.963(8) . ?
Zn1 N2D 2.009(11) . ?
Zn1 N1F 2.052(10) . ?
Zn2 O1 1.961(8) . ?
Zn2 N2C 1.994(11) . ?
Zn2 N2B 2.012(11) . ?
Zn2 N1E 2.037(11) . ?
Zn2 Zn4 3.155(3) . ?
Zn3 O1 1.931(8) . ?
Zn3 N2F 1.986(12) . ?
Zn3 N1A 2.025(12) . ?
Zn3 N1C 2.047(12) . ?
Zn4 O1 1.935(8) . ?
Zn4 N2A 2.004(16) . ?
Zn4 N1B 2.006(14) . ?
Zn4 N1D 2.028(11) . ?
N1A C5A 1.33(2) . ?
N1A C1A 1.36(2) . ?
N1B C5B 1.33(2) . ?
N1B C1B 1.352(19) . ?
N1C C5C 1.337(19) . ?
N1C C1C 1.349(19) . ?
N1D C5D 1.334(18) . ?
N1D C1D 1.349(19) . ?
N1E C5E 1.338(16) . ?
N1E C1E 1.355(17) . ?
N1F C1F 1.338(17) . ?
N1F C5F 1.345(17) . ?
N2A C5A 1.35(2) . ?
N2A C7A 1.38(2) . ?
N2B C5B 1.355(18) . ?
N2B C7B 1.365(19) . ?
N2C C5C 1.321(18) . ?
N2C C7C 1.373(19) . ?
N2D C5D 1.351(17) . ?
N2D C7D 1.360(18) . ?
N2E C5E 1.349(17) . ?
N2E C7E 1.384(17) . ?
N2F C5F 1.351(17) . ?
N2F C7F 1.38(2) . ?
C1A C2A 1.374(10) . ?
C1B C2B 1.32(3) . ?
C1C C2C 1.37(3) . ?
C1D C2D 1.31(2) . ?
C1E C2E 1.38(2) . ?
C1F C2F 1.38(2) . ?
C2A C3A 1.367(10) . ?
C2B C3B 1.376(10) . ?
C2C C3C 1.33(3) . ?
C2D C3D 1.377(10) . ?
C2E C3E 1.37(3) . ?
C2F C3F 1.36(3) . ?
C3A C4A 1.367(10) . ?
C3B C4B 1.375(10) . ?
C3C C4C 1.34(3) . ?
C3D C4D 1.378(10) . ?
C3E C4E 1.38(3) . ?
C3F C4F 1.32(3) . ?
C4A C5A 1.396(10) . ?
C4A C6A 1.404(10) . ?
C4B C5B 1.45(2) . ?
C4B C6B 1.51(3) . ?
C4C C5C 1.45(2) . ?
C4C C6C 1.45(3) . ?
C4D C5D 1.426(18) . ?
C4D C6D 1.46(3) . ?
C4E C6E 1.42(2) . ?
C4E C5E 1.437(19) . ?
C4F C6F 1.42(3) . ?
C4F C5F 1.44(2) . ?
C6A C7A 1.54(3) . ?
C6B C7B 1.39(3) . ?
C6C C7C 1.37(3) . ?
C6D C7D 1.44(3) . ?
C6E C7E 1.38(2) . ?
C6F C7F 1.35(2) . ?
O2A C9A 1.468(10) . ?
O2A C10A 1.471(10) . ?
C8A C9A 1.543(10) . ?
C10A C11A 1.539(10) . ?
O2B C9B 1.466(10) . ?
O2B C10B 1.473(10) . ?
C8B C9B 1.541(10) . ?
C10B C11B 1.539(10) . ?

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
N2E Zn1 O1 110.7(4) . . ?
N2E Zn1 N2D 116.0(5) . . ?
O1 Zn1 N2D 110.2(4) . . ?
N2E Zn1 N1F 107.7(5) . . ?
O1 Zn1 N1F 110.4(4) . . ?
N2D Zn1 N1F 101.5(5) . . ?
O1 Zn2 N2C 109.6(4) . . ?
O1 Zn2 N2B 110.8(4) . . ?
N2C Zn2 N2B 114.6(5) . . ?
O1 Zn2 N1E 109.5(4) . . ?
N2C Zn2 N1E 107.9(5) . . ?
N2B Zn2 N1E 104.1(5) . . ?
O1 Zn2 Zn4 35.6(2) . . ?
N2C Zn2 Zn4 115.1(4) . . ?
N2B Zn2 Zn4 77.4(4) . . ?
N1E Zn2 Zn4 131.6(3) . . ?
O1 Zn3 N2F 111.9(4) . . ?
O1 Zn3 N1A 109.8(5) . . ?
N2F Zn3 N1A 114.0(5) . . ?
O1 Zn3 N1C 110.5(4) . . ?
N2F Zn3 N1C 107.4(5) . . ?
N1A Zn3 N1C 102.9(5) . . ?
O1 Zn4 N2A 111.0(5) . . ?
O1 Zn4 N1B 111.4(5) . . ?
N2A Zn4 N1B 108.6(6) . . ?
O1 Zn4 N1D 110.4(4) . . ?
N2A Zn4 N1D 106.6(6) . . ?
N1B Zn4 N1D 108.7(5) . . ?
O1 Zn4 Zn2 36.2(2) . . ?
N2A Zn4 Zn2 106.8(4) . . ?
N1B Zn4 Zn2 79.8(4) . . ?
N1D Zn4 Zn2 140.4(4) . . ?
C5A N1A C1A 112.0(14) . . ?
C5A N1A Zn3 130.4(12) . . ?
C1A N1A Zn3 117.4(11) . . ?
C5B N1B C1B 112.0(15) . . ?
C5B N1B Zn4 126.7(10) . . ?
C1B N1B Zn4 121.2(14) . . ?
C5C N1C C1C 115.6(14) . . ?
C5C N1C Zn3 121.8(9) . . ?
C1C N1C Zn3 118.6(12) . . ?
C5D N1D C1D 113.6(13) . . ?
C5D N1D Zn4 125.9(9) . . ?
C1D N1D Zn4 120.1(12) . . ?
C5E N1E C1E 116.7(13) . . ?
C5E N1E Zn2 123.7(9) . . ?
C1E N1E Zn2 117.7(10) . . ?
C1F N1F C5F 116.0(12) . . ?
C1F N1F Zn1 116.9(10) . . ?
C5F N1F Zn1 125.1(8) . . ?
C5A N2A C7A 110.4(17) . . ?
C5A N2A Zn4 126.3(10) . . ?
C7A N2A Zn4 122.9(16) . . ?
C5B N2B C7B 108.4(13) . . ?
C5B N2B Zn2 129.1(10) . . ?
C7B N2B Zn2 122.2(12) . . ?
C5C N2C C7C 106.1(13) . . ?
C5C N2C Zn2 125.3(9) . . ?
C7C N2C Zn2 125.9(11) . . ?
C5D N2D C7D 108.2(12) . . ?
C5D N2D Zn1 130.0(9) . . ?
C7D N2D Zn1 120.8(11) . . ?
C5E N2E C7E 104.7(12) . . ?
C5E N2E Zn1 125.7(9) . . ?
C7E N2E Zn1 125.4(10) . . ?
C5F N2F C7F 105.5(12) . . ?
C5F N2F Zn3 126.8(10) . . ?
C7F N2F Zn3 125.8(11) . . ?
Zn3 O1 Zn4 110.0(4) . . ?
Zn3 O1 Zn2 109.6(4) . . ?
Zn4 O1 Zn2 108.2(4) . . ?
Zn3 O1 Zn1 110.2(4) . . ?
Zn4 O1 Zn1 108.8(4) . . ?
Zn2 O1 Zn1 110.1(4) . . ?
N1A C1A C2A 121.0(19) . . ?
C2B C1B N1B 126(2) . . ?
N1C C1C C2C 123(2) . . ?
C2D C1D N1D 126(2) . . ?
N1E C1E C2E 123.4(15) . . ?
N1F C1F C2F 122.2(16) . . ?
C3A C2A C1A 126.3(16) . . ?
C1B C2B C3B 124(2) . . ?
C3C C2C C1C 121(2) . . ?
C1D C2D C3D 121(2) . . ?
C3E C2E C1E 119.9(18) . . ?
C3F C2F C1F 120.4(18) . . ?
C4A C3A C2A 113.6(11) . . ?
C4B C3B C2B 115(2) . . ?
C2C C3C C4C 119(2) . . ?
C2D C3D C4D 116(2) . . ?
C2E C3E C4E 119(2) . . ?
C4F C3F C2F 121(2) . . ?
C3A C4A C5A 117.8(15) . . ?
C3A C4A C6A 125.4(15) . . ?
C5A C4A C6A 116.7(17) . . ?
C3B C4B C5B 118(2) . . ?
C3B C4B C6B 136(2) . . ?
C5B C4B C6B 106.4(15) . . ?
C3C C4C C5C 118(2) . . ?
C3C C4C C6C 137(2) . . ?
C5C C4C C6C 104.6(15) . . ?
C3D C4D C5D 119(2) . . ?
C3D C4D C6D 136.6(18) . . ?
C5D C4D C6D 104.8(14) . . ?
C3E C4E C6E 136.3(19) . . ?
C3E C4E C5E 117.4(17) . . ?
C6E C4E C5E 106.3(15) . . ?
C3F C4F C6F 140(2) . . ?
C3F C4F C5F 117(2) . . ?
C6F C4F C5F 103.5(14) . . ?
N1A C5A N2A 124.8(14) . . ?
N1A C5A C4A 129(2) . . ?
N2A C5A C4A 105.9(15) . . ?
N1B C5B N2B 125.3(13) . . ?
N1B C5B C4B 125.9(15) . . ?
N2B C5B C4B 108.7(15) . . ?
N2C C5C N1C 126.1(12) . . ?
N2C C5C C4C 111.3(14) . . ?
N1C C5C C4C 122.6(15) . . ?
N1D C5D N2D 124.7(11) . . ?
N1D C5D C4D 123.9(14) . . ?
N2D C5D C4D 111.4(13) . . ?
N1E C5E N2E 126.0(13) . . ?
N1E C5E C4E 123.2(13) . . ?
N2E C5E C4E 110.8(12) . . ?
N1F C5F N2F 124.7(12) . . ?
N1F C5F C4F 123.9(12) . . ?
N2F C5F C4F 111.3(13) . . ?
C4A C6A C7A 96.9(16) . . ?
C7B C6B C4B 101.8(17) . . ?
C7C C6C C4C 104.0(17) . . ?
C7D C6D C4D 105.1(16) . . ?
C7E C6E C4E 104.2(17) . . ?
C7F C6F C4F 107.6(18) . . ?
N2A C7A C6A 110(2) . . ?
N2B C7B C6B 114.7(18) . . ?
C6C C7C N2C 114.0(18) . . ?
N2D C7D C6D 110.4(17) . . ?
C6E C7E N2E 114.1(15) . . ?
C6F C7F N2F 112.0(16) . . ?
C9A O2A C10A 112.3(11) . . ?
O2A C9A C8A 114.8(11) . . ?
O2A C10A C11A 114.9(11) . . ?
C9B O2B C10B 112.3(11) . . ?
O2B C9B C8B 115.3(11) . . ?
O2B C10B C11B 114.6(11) . . ?

_diffrn_measured_fraction_theta_max 0.858
_diffrn_reflns_theta_full        67.17
_diffrn_measured_fraction_theta_full 0.858
_refine_diff_density_max         1.328
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_cxy200_0m
_database_code_depnum_ccdc_archive 'CCDC 1400003'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H38 B9 Cu N2 P2, C4 H10 O'
_chemical_formula_sum            'C42 H48 B9 Cu N2 O P2'
_chemical_formula_weight         819.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.828(5)
_cell_length_b                   13.677(5)
_cell_length_c                   14.950(7)
_cell_angle_alpha                90.64(2)
_cell_angle_beta                 106.555(18)
_cell_angle_gamma                95.534(17)
_cell_volume                     2110.5(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.3187
_exptl_absorpt_correction_T_min  0.2157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.6768.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38050
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.988
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7260
_reflns_number_total             7368
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7368
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+1.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B3-H3A = B2-H2A = B1-H1A
 1.19 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C)
3.d Boron cage BH refined with riding coordinates:
 B4(H4), B5(H5), B6(H6A), B7(H7A), B8(H8), B9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14149(2) 0.27676(2) 0.17407(2) 0.01553(8) Uani 1 1 d . . . . .
P1 P 0.15698(4) 0.19932(3) 0.30808(3) 0.01424(10) Uani 1 1 d . . . . .
P2 P 0.29825(4) 0.19800(3) 0.14820(3) 0.01489(10) Uani 1 1 d . . . . .
N1 N -0.03355(13) 0.30396(10) 0.08727(9) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.16757(13) 0.42715(10) 0.18624(9) 0.0178(3) Uani 1 1 d . . . . .
C1 C -0.13178(16) 0.24215(13) 0.03636(12) 0.0230(4) Uani 1 1 d . . . . .
H1 H -0.1201 0.1744 0.0329 0.028 Uiso 1 1 calc R . . . .
C2 C -0.25129(17) 0.27282(15) -0.01215(12) 0.0283(4) Uani 1 1 d . . . . .
H2 H -0.3191 0.2265 -0.0475 0.034 Uiso 1 1 calc R . . . .
C3 C -0.26972(17) 0.37022(15) -0.00821(12) 0.0293(4) Uani 1 1 d . . . . .
H3 H -0.3509 0.3918 -0.0403 0.035 Uiso 1 1 calc R . . . .
C4 C -0.16814(17) 0.43819(14) 0.04351(12) 0.0237(4) Uani 1 1 d . . . . .
C5 C -0.05126(16) 0.40081(12) 0.09016(11) 0.0185(3) Uani 1 1 d . . . . .
C6 C -0.17691(19) 0.54198(15) 0.05143(13) 0.0299(4) Uani 1 1 d . . . . .
H6 H -0.2557 0.5676 0.0203 0.036 Uiso 1 1 calc R . . . .
C7 C -0.0761(2) 0.60382(14) 0.10187(13) 0.0300(4) Uani 1 1 d . . . . .
H7 H -0.0853 0.6719 0.1062 0.036 Uiso 1 1 calc R . . . .
C8 C 0.05669(16) 0.46712(12) 0.14338(11) 0.0183(3) Uani 1 1 d . . . . .
C9 C 0.04485(18) 0.56836(13) 0.14907(12) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.1552(2) 0.62927(13) 0.20089(13) 0.0298(4) Uani 1 1 d . . . . .
H10 H 0.1518 0.6981 0.2071 0.036 Uiso 1 1 calc R . . . .
C11 C 0.26686(19) 0.58872(13) 0.24210(13) 0.0285(4) Uani 1 1 d . . . . .
H11 H 0.3421 0.6293 0.2763 0.034 Uiso 1 1 calc R . . . .
C12 C 0.27002(17) 0.48718(12) 0.23383(12) 0.0225(4) Uani 1 1 d . . . . .
H12 H 0.3483 0.4600 0.2633 0.027 Uiso 1 1 calc R . . . .
C13 C 0.22565(14) 0.08447(11) 0.29366(11) 0.0146(3) Uani 1 1 d . . . . .
C14 C 0.29785(14) 0.08489(11) 0.21406(11) 0.0145(3) Uani 1 1 d . . . . .
C15 C 0.01537(15) 0.16324(11) 0.34687(11) 0.0173(3) Uani 1 1 d . . . . .
C16 C -0.10551(16) 0.16206(13) 0.28169(12) 0.0228(4) Uani 1 1 d . . . . .
H16 H -0.1117 0.1812 0.2198 0.027 Uiso 1 1 calc R . . . .
C17 C -0.21729(17) 0.13304(14) 0.30664(14) 0.0285(4) Uani 1 1 d . . . . .
H17 H -0.2998 0.1321 0.2619 0.034 Uiso 1 1 calc R . . . .
C18 C -0.20825(18) 0.10552(14) 0.39663(14) 0.0291(4) Uani 1 1 d . . . . .
H18 H -0.2847 0.0852 0.4136 0.035 Uiso 1 1 calc R . . . .
C19 C -0.08837(18) 0.10740(14) 0.46237(13) 0.0274(4) Uani 1 1 d . . . . .
H19 H -0.0828 0.0889 0.5243 0.033 Uiso 1 1 calc R . . . .
C20 C 0.02350(17) 0.13624(13) 0.43788(12) 0.0225(4) Uani 1 1 d . . . . .
H20 H 0.1057 0.1376 0.4831 0.027 Uiso 1 1 calc R . . . .
C21 C 0.26657(16) 0.26925(12) 0.40974(11) 0.0181(3) Uani 1 1 d . . . . .
C22 C 0.23442(18) 0.36358(13) 0.42393(12) 0.0240(4) Uani 1 1 d . . . . .
H22 H 0.1574 0.3851 0.3843 0.029 Uiso 1 1 calc R . . . .
C23 C 0.3138(2) 0.42619(14) 0.49528(13) 0.0316(4) Uani 1 1 d . . . . .
H23 H 0.2902 0.4897 0.5051 0.038 Uiso 1 1 calc R . . . .
C24 C 0.4274(2) 0.39620(14) 0.55214(14) 0.0357(5) Uani 1 1 d . . . . .
H24 H 0.4833 0.4398 0.5997 0.043 Uiso 1 1 calc R . . . .
C25 C 0.45950(19) 0.30249(15) 0.53964(14) 0.0334(4) Uani 1 1 d . . . . .
H25 H 0.5367 0.2815 0.5795 0.040 Uiso 1 1 calc R . . . .
C26 C 0.37931(17) 0.23896(13) 0.46912(12) 0.0245(4) Uani 1 1 d . . . . .
H26 H 0.4016 0.1745 0.4614 0.029 Uiso 1 1 calc R . . . .
C27 C 0.31110(15) 0.15650(11) 0.03568(11) 0.0168(3) Uani 1 1 d . . . . .
C28 C 0.19680(16) 0.13938(12) -0.03733(12) 0.0207(3) Uani 1 1 d . . . . .
H28 H 0.1173 0.1547 -0.0285 0.025 Uiso 1 1 calc R . . . .
C29 C 0.19870(17) 0.10002(14) -0.12287(12) 0.0262(4) Uani 1 1 d . . . . .
H29 H 0.1204 0.0875 -0.1720 0.031 Uiso 1 1 calc R . . . .
C30 C 0.31452(17) 0.07901(14) -0.13650(12) 0.0257(4) Uani 1 1 d . . . . .
H30 H 0.3158 0.0523 -0.1951 0.031 Uiso 1 1 calc R . . . .
C31 C 0.42911(16) 0.09689(12) -0.06461(12) 0.0218(3) Uani 1 1 d . . . . .
H31 H 0.5086 0.0827 -0.0743 0.026 Uiso 1 1 calc R . . . .
C32 C 0.42764(16) 0.13529(12) 0.02119(11) 0.0188(3) Uani 1 1 d . . . . .
H32 H 0.5061 0.1472 0.0703 0.023 Uiso 1 1 calc R . . . .
C33 C 0.45271(15) 0.27026(12) 0.20199(12) 0.0193(3) Uani 1 1 d . . . . .
C34 C 0.49720(19) 0.34370(13) 0.15100(14) 0.0286(4) Uani 1 1 d . . . . .
H34 H 0.4544 0.3483 0.0864 0.034 Uiso 1 1 calc R . . . .
C35 C 0.6033(2) 0.40966(15) 0.19406(16) 0.0380(5) Uani 1 1 d . . . . .
H35 H 0.6334 0.4589 0.1587 0.046 Uiso 1 1 calc R . . . .
C36 C 0.66591(19) 0.40448(15) 0.28835(17) 0.0398(5) Uani 1 1 d . . . . .
H36 H 0.7379 0.4505 0.3178 0.048 Uiso 1 1 calc R . . . .
C37 C 0.6230(2) 0.33204(15) 0.33922(15) 0.0374(5) Uani 1 1 d . . . . .
H37 H 0.6659 0.3281 0.4039 0.045 Uiso 1 1 calc R . . . .
C38 C 0.51744(17) 0.26483(13) 0.29625(13) 0.0262(4) Uani 1 1 d . . . . .
H38 H 0.4892 0.2147 0.3316 0.031 Uiso 1 1 calc R . . . .
B1 B 0.28271(18) 0.01240(13) 0.37862(13) 0.0179(4) Uani 1 1 d D . . . .
H1A H 0.277(2) 0.0298(15) 0.4527(11) 0.027(5) Uiso 1 1 d D . . . .
B2 B 0.41338(18) -0.04466(14) 0.34989(13) 0.0200(4) Uani 1 1 d D . . . .
H2A H 0.4982(17) -0.0786(15) 0.3998(13) 0.033(6) Uiso 1 1 d D . . . .
H2B H 0.435(2) 0.0356(19) 0.3451(18) 0.051(7) Uiso 1 1 d . . . . .
B3 B 0.41617(17) 0.01548(13) 0.23996(13) 0.0179(4) Uani 1 1 d D . . . .
H3A H 0.5053(16) 0.0348(14) 0.2148(13) 0.022(5) Uiso 1 1 d D . . . .
B4 B 0.13398(17) -0.02764(13) 0.29284(12) 0.0167(4) Uani 1 1 d . . . . .
H4 H 0.0394 -0.0403 0.3096 0.020 Uiso 1 1 calc R . . . .
B5 B 0.25536(18) -0.10715(13) 0.32748(13) 0.0186(4) Uani 1 1 d . . . . .
H5 H 0.2406 -0.1734 0.3681 0.022 Uiso 1 1 calc R . . . .
B6 B 0.34101(18) -0.10639(13) 0.23925(13) 0.0187(4) Uani 1 1 d . . . . .
H6A H 0.3849 -0.1717 0.2205 0.022 Uiso 1 1 calc R . . . .
B7 B 0.26706(17) -0.02712(13) 0.15261(13) 0.0163(4) Uani 1 1 d . . . . .
H7A H 0.2604 -0.0402 0.0772 0.020 Uiso 1 1 calc R . . . .
B8 B 0.14328(17) 0.02555(13) 0.18689(12) 0.0153(3) Uani 1 1 d . . . . .
H8 H 0.0563 0.0505 0.1352 0.018 Uiso 1 1 calc R . . . .
B9 B 0.16830(17) -0.09916(13) 0.20586(13) 0.0168(4) Uani 1 1 d . . . . .
H9 H 0.0973 -0.1605 0.1658 0.020 Uiso 1 1 calc R . . . .
O1 O -0.16780(15) 0.63659(11) 0.30936(11) 0.0412(3) Uani 1 1 d . . . . .
C39 C 0.0242(2) 0.5713(2) 0.39489(17) 0.0488(6) Uani 1 1 d . . . . .
H39A H 0.0315 0.5451 0.3355 0.073 Uiso 1 1 calc GR . . . .
H39B H -0.0237 0.5215 0.4224 0.073 Uiso 1 1 calc GR . . . .
H39C H 0.1110 0.5883 0.4378 0.073 Uiso 1 1 calc GR . . . .
C40 C -0.0474(3) 0.6625(2) 0.3778(2) 0.0579(7) Uani 1 1 d . . . . .
H40A H -0.0619 0.6863 0.4364 0.070 Uiso 1 1 calc R . . . .
H40B H 0.0040 0.7155 0.3555 0.070 Uiso 1 1 calc R . . . .
C41 C -0.2460(3) 0.71496(18) 0.2962(2) 0.0541(6) Uani 1 1 d . . . . .
H41A H -0.2000 0.7741 0.2780 0.065 Uiso 1 1 calc R . . . .
H41B H -0.2662 0.7312 0.3549 0.065 Uiso 1 1 calc R . . . .
C42 C -0.3710(3) 0.68263(19) 0.2190(2) 0.0575(7) Uani 1 1 d . . . . .
H42A H -0.3503 0.6701 0.1604 0.086 Uiso 1 1 calc GR . . . .
H42B H -0.4290 0.7347 0.2105 0.086 Uiso 1 1 calc GR . . . .
H42C H -0.4137 0.6224 0.2364 0.086 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2482(10) . ?
Cu1 P2 2.2153(9) . ?
Cu1 N1 2.0395(16) . ?
Cu1 N2 2.0479(16) . ?
P1 C13 1.8372(17) . ?
P1 C15 1.8160(18) . ?
P1 C21 1.8312(18) . ?
P2 C14 1.8434(17) . ?
P2 C27 1.8162(18) . ?
P2 C33 1.8214(18) . ?
N1 C1 1.333(2) . ?
N1 C5 1.359(2) . ?
N2 C8 1.359(2) . ?
N2 C12 1.331(2) . ?
C1 C2 1.398(3) . ?
C2 C3 1.369(3) . ?
C3 C4 1.405(3) . ?
C4 C5 1.407(2) . ?
C4 C6 1.438(3) . ?
C5 C8 1.439(2) . ?
C6 C7 1.347(3) . ?
C7 C9 1.432(3) . ?
C8 C9 1.407(2) . ?
C9 C10 1.410(3) . ?
C10 C11 1.364(3) . ?
C11 C12 1.397(3) . ?
C13 C14 1.599(2) . ?
C13 B1 1.633(2) . ?
C13 B4 1.742(2) . ?
C13 B8 1.736(2) . ?
C14 B3 1.629(2) . ?
C14 B7 1.731(2) . ?
C14 B8 1.723(2) . ?
C15 C16 1.390(2) . ?
C15 C20 1.395(2) . ?
C16 C17 1.389(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.386(3) . ?
C21 C22 1.397(2) . ?
C21 C26 1.392(2) . ?
C22 C23 1.388(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.390(3) . ?
C27 C28 1.395(2) . ?
C27 C32 1.396(2) . ?
C28 C29 1.388(3) . ?
C29 C30 1.382(3) . ?
C30 C31 1.389(3) . ?
C31 C32 1.386(2) . ?
C33 C34 1.398(3) . ?
C33 C38 1.390(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.385(3) . ?
C36 C37 1.380(3) . ?
C37 C38 1.389(3) . ?
B1 B2 1.829(3) . ?
B1 B4 1.782(3) . ?
B1 B5 1.759(3) . ?
B2 B3 1.853(3) . ?
B2 B5 1.776(3) . ?
B2 B6 1.779(3) . ?
B3 B6 1.781(3) . ?
B3 B7 1.803(3) . ?
B4 B5 1.755(3) . ?
B4 B8 1.775(3) . ?
B4 B9 1.761(3) . ?
B5 B6 1.815(3) . ?
B5 B9 1.804(3) . ?
B6 B7 1.761(3) . ?
B6 B9 1.806(3) . ?
B7 B8 1.774(3) . ?
B7 B9 1.746(3) . ?
B8 B9 1.766(3) . ?
O1 C40 1.420(3) . ?
O1 C41 1.410(3) . ?
C39 C40 1.518(4) . ?
C41 C42 1.531(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 91.03(3) . . ?
N1 Cu1 P1 121.43(5) . . ?
N1 Cu1 P2 131.08(5) . . ?
N1 Cu1 N2 81.86(6) . . ?
N2 Cu1 P1 115.53(5) . . ?
N2 Cu1 P2 118.43(5) . . ?
C13 P1 Cu1 105.10(6) . . ?
C15 P1 Cu1 121.68(6) . . ?
C15 P1 C13 105.56(7) . . ?
C15 P1 C21 102.89(8) . . ?
C21 P1 Cu1 112.62(6) . . ?
C21 P1 C13 108.30(8) . . ?
C14 P2 Cu1 105.04(6) . . ?
C27 P2 Cu1 126.83(6) . . ?
C27 P2 C14 104.22(8) . . ?
C27 P2 C33 104.16(8) . . ?
C33 P2 Cu1 108.56(6) . . ?
C33 P2 C14 106.60(8) . . ?
C1 N1 Cu1 130.34(12) . . ?
C1 N1 C5 117.83(15) . . ?
C5 N1 Cu1 111.62(11) . . ?
C8 N2 Cu1 111.49(11) . . ?
C12 N2 Cu1 130.11(12) . . ?
C12 N2 C8 118.19(15) . . ?
N1 C1 C2 122.75(17) . . ?
C3 C2 C1 119.41(17) . . ?
C2 C3 C4 119.75(16) . . ?
C3 C4 C5 116.98(17) . . ?
C3 C4 C6 124.19(17) . . ?
C5 C4 C6 118.84(17) . . ?
N1 C5 C4 123.27(16) . . ?
N1 C5 C8 117.27(15) . . ?
C4 C5 C8 119.46(16) . . ?
C7 C6 C4 121.61(17) . . ?
C6 C7 C9 120.96(17) . . ?
N2 C8 C5 116.97(15) . . ?
N2 C8 C9 122.91(16) . . ?
C9 C8 C5 120.13(16) . . ?
C8 C9 C7 119.00(17) . . ?
C8 C9 C10 117.10(17) . . ?
C10 C9 C7 123.90(17) . . ?
C11 C10 C9 119.57(17) . . ?
C10 C11 C12 119.69(17) . . ?
N2 C12 C11 122.52(17) . . ?
C14 C13 P1 114.67(10) . . ?
C14 C13 B1 113.64(13) . . ?
C14 C13 B4 111.21(12) . . ?
C14 C13 B8 62.04(10) . . ?
B1 C13 P1 124.23(11) . . ?
B1 C13 B4 63.64(10) . . ?
B1 C13 B8 115.57(13) . . ?
B4 C13 P1 119.38(11) . . ?
B8 C13 P1 110.61(10) . . ?
B8 C13 B4 61.37(10) . . ?
C13 C14 P2 116.36(11) . . ?
C13 C14 B3 111.19(13) . . ?
C13 C14 B7 111.42(12) . . ?
C13 C14 B8 62.89(10) . . ?
B3 C14 P2 124.34(11) . . ?
B3 C14 B7 64.83(11) . . ?
B3 C14 B8 116.49(13) . . ?
B7 C14 P2 118.23(11) . . ?
B8 C14 P2 109.95(10) . . ?
B8 C14 B7 61.81(10) . . ?
C16 C15 P1 117.63(13) . . ?
C16 C15 C20 119.47(15) . . ?
C20 C15 P1 122.90(13) . . ?
C17 C16 C15 120.30(17) . . ?
C18 C17 C16 119.83(17) . . ?
C17 C18 C19 120.34(16) . . ?
C18 C19 C20 120.09(17) . . ?
C19 C20 C15 119.97(16) . . ?
C22 C21 P1 115.02(13) . . ?
C26 C21 P1 126.18(13) . . ?
C26 C21 C22 118.71(15) . . ?
C23 C22 C21 120.69(17) . . ?
C24 C23 C22 120.03(18) . . ?
C23 C24 C25 119.84(17) . . ?
C24 C25 C26 120.34(18) . . ?
C25 C26 C21 120.35(17) . . ?
C28 C27 P2 117.52(12) . . ?
C28 C27 C32 119.25(15) . . ?
C32 C27 P2 123.09(12) . . ?
C29 C28 C27 120.32(16) . . ?
C30 C29 C28 120.01(16) . . ?
C29 C30 C31 120.12(16) . . ?
C32 C31 C30 120.13(16) . . ?
C31 C32 C27 120.15(15) . . ?
C34 C33 P2 118.87(14) . . ?
C38 C33 P2 121.69(13) . . ?
C38 C33 C34 118.70(16) . . ?
C35 C34 C33 120.34(19) . . ?
C34 C35 C36 120.48(19) . . ?
C37 C36 C35 119.62(18) . . ?
C36 C37 C38 120.2(2) . . ?
C37 C38 C33 120.60(18) . . ?
C13 B1 B2 106.51(13) . . ?
C13 B1 B4 61.18(10) . . ?
C13 B1 B5 105.83(13) . . ?
B4 B1 B2 108.62(13) . . ?
B5 B1 B2 59.29(10) . . ?
B5 B1 B4 59.40(10) . . ?
B1 B2 B3 101.11(12) . . ?
B5 B2 B1 58.39(10) . . ?
B5 B2 B3 105.45(13) . . ?
B5 B2 B6 61.41(11) . . ?
B6 B2 B1 105.49(13) . . ?
B6 B2 B3 58.71(10) . . ?
C14 B3 B2 107.39(13) . . ?
C14 B3 B6 105.35(13) . . ?
C14 B3 B7 60.34(10) . . ?
B6 B3 B2 58.59(10) . . ?
B6 B3 B7 58.86(10) . . ?
B7 B3 B2 107.50(12) . . ?
C13 B4 B1 55.18(9) . . ?
C13 B4 B5 101.45(12) . . ?
C13 B4 B8 59.14(9) . . ?
C13 B4 B9 103.56(12) . . ?
B5 B4 B1 59.66(10) . . ?
B5 B4 B8 108.84(13) . . ?
B5 B4 B9 61.74(11) . . ?
B8 B4 B1 106.53(12) . . ?
B9 B4 B1 108.38(13) . . ?
B9 B4 B8 59.92(10) . . ?
B1 B5 B2 62.32(11) . . ?
B1 B5 B6 106.93(13) . . ?
B1 B5 B9 107.50(13) . . ?
B2 B5 B6 59.38(11) . . ?
B2 B5 B9 109.61(13) . . ?
B4 B5 B1 60.94(10) . . ?
B4 B5 B2 112.35(13) . . ?
B4 B5 B6 107.57(13) . . ?
B4 B5 B9 59.32(10) . . ?
B9 B5 B6 59.86(11) . . ?
B2 B6 B3 62.70(11) . . ?
B2 B6 B5 59.22(11) . . ?
B2 B6 B9 109.40(13) . . ?
B3 B6 B5 106.82(13) . . ?
B3 B6 B9 106.97(13) . . ?
B7 B6 B2 112.76(13) . . ?
B7 B6 B3 61.19(10) . . ?
B7 B6 B5 107.07(13) . . ?
B7 B6 B9 58.59(10) . . ?
B9 B6 B5 59.75(10) . . ?
C14 B7 B3 54.83(9) . . ?
C14 B7 B6 101.94(12) . . ?
C14 B7 B8 58.86(9) . . ?
C14 B7 B9 104.25(12) . . ?
B6 B7 B3 59.95(10) . . ?
B6 B7 B8 108.91(13) . . ?
B8 B7 B3 105.64(13) . . ?
B9 B7 B3 108.64(13) . . ?
B9 B7 B6 61.98(11) . . ?
B9 B7 B8 60.23(10) . . ?
C13 B8 B4 59.49(10) . . ?
C13 B8 B7 103.28(12) . . ?
C13 B8 B9 103.62(12) . . ?
C14 B8 C13 55.07(9) . . ?
C14 B8 B4 104.10(12) . . ?
C14 B8 B7 59.33(10) . . ?
C14 B8 B9 103.75(12) . . ?
B7 B8 B4 107.50(13) . . ?
B9 B8 B4 59.65(10) . . ?
B9 B8 B7 59.10(10) . . ?
B4 B9 B5 58.94(10) . . ?
B4 B9 B6 107.69(13) . . ?
B4 B9 B8 60.43(10) . . ?
B5 B9 B6 60.39(10) . . ?
B7 B9 B4 109.38(13) . . ?
B7 B9 B5 108.26(13) . . ?
B7 B9 B6 59.43(10) . . ?
B7 B9 B8 60.67(10) . . ?
B8 B9 B5 107.05(12) . . ?
B8 B9 B6 107.27(12) . . ?
C41 O1 C40 111.1(2) . . ?
O1 C40 C39 107.6(2) . . ?
O1 C41 C42 107.8(2) . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cxy208_0m
_database_code_depnum_ccdc_archive 'CCDC 1400004'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H50 B9 Cu N2 P2, C H2 Cl2'
_chemical_formula_sum            'C53 H52 B9 Cl2 Cu N2 P2'
_chemical_formula_weight         1010.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.5324(6)
_cell_length_b                   15.5957(6)
_cell_length_c                   20.6244(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.7890(18)
_cell_angle_gamma                90
_cell_volume                     4937.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.42
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1087 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.7902.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_preparation       'solvent evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67504
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.750
_diffrn_reflns_theta_min         2.879
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7696
_reflns_number_total             8693
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²+13.2064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C12(H12), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
2.d Boron cage BH refined with riding coordinates:
 B4(H4), B5(H5), B6(H6), B7(H7A), B8(H8A), B9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32024(3) 0.24376(3) -0.00452(2) 0.02118(16) Uani 1 1 d . . . . .
P1 P 0.26731(5) 0.35463(5) -0.06948(4) 0.0198(2) Uani 1 1 d . . . . .
P2 P 0.26895(6) 0.30108(5) 0.08205(4) 0.0207(2) Uani 1 1 d . . . . .
N1 N 0.44551(18) 0.20046(17) -0.00864(14) 0.0203(6) Uani 1 1 d . . . . .
N2 N 0.29048(19) 0.12420(18) -0.04656(14) 0.0221(6) Uani 1 1 d . . . . .
C1 C 0.1338(2) 0.1276(2) -0.0440(2) 0.0289(8) Uani 1 1 d . . . . .
H1A H 0.1509 0.1754 -0.0139 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.1000 0.0859 -0.0227 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.0981 0.1493 -0.0839 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.2136(2) 0.0852(2) -0.06138(17) 0.0234(7) Uani 1 1 d . . . . .
C3 C 0.2062(2) 0.0049(2) -0.09278(18) 0.0254(7) Uani 1 1 d . . . . .
H3 H 0.1508 -0.0223 -0.1005 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2759(2) -0.0353(2) -0.11258(17) 0.0245(7) Uani 1 1 d . . . . .
C5 C 0.3585(2) 0.0063(2) -0.09764(17) 0.0224(7) Uani 1 1 d . . . . .
C6 C 0.3624(2) 0.0845(2) -0.06380(17) 0.0208(7) Uani 1 1 d . . . . .
C7 C 0.4369(2) -0.0281(2) -0.11641(18) 0.0264(8) Uani 1 1 d . . . . .
H7 H 0.4350 -0.0817 -0.1385 0.032 Uiso 1 1 calc R . . . .
C8 C 0.5133(2) 0.0146(2) -0.10305(18) 0.0253(8) Uani 1 1 d . . . . .
H8 H 0.5633 -0.0078 -0.1185 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4451(2) 0.1273(2) -0.04527(16) 0.0204(7) Uani 1 1 d . . . . .
C10 C 0.5208(2) 0.0930(2) -0.06619(17) 0.0216(7) Uani 1 1 d . . . . .
C11 C 0.5999(2) 0.1392(2) -0.04939(17) 0.0218(7) Uani 1 1 d . . . . .
C12 C 0.5983(2) 0.2106(2) -0.01079(17) 0.0221(7) Uani 1 1 d . . . . .
H12 H 0.6508 0.2415 0.0024 0.027 Uiso 1 1 calc R . . . .
C13 C 0.5209(2) 0.2394(2) 0.00986(17) 0.0217(7) Uani 1 1 d . . . . .
C14 C 0.5258(2) 0.3161(2) 0.05400(19) 0.0256(8) Uani 1 1 d . . . . .
H14A H 0.4683 0.3272 0.0662 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.5445 0.3662 0.0310 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.5678 0.3052 0.0937 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.2660(2) -0.1191(2) -0.14687(18) 0.0258(8) Uani 1 1 d . . . . .
C16 C 0.2305(2) -0.1884(2) -0.1176(2) 0.0296(8) Uani 1 1 d . . . . .
H16 H 0.2118 -0.1814 -0.0761 0.036 Uiso 1 1 calc R . . . .
C17 C 0.2222(3) -0.2678(2) -0.1488(2) 0.0350(9) Uani 1 1 d . . . . .
H17 H 0.1977 -0.3149 -0.1287 0.042 Uiso 1 1 calc R . . . .
C18 C 0.2494(3) -0.2780(3) -0.2087(2) 0.0373(10) Uani 1 1 d . . . . .
H18 H 0.2453 -0.3326 -0.2294 0.045 Uiso 1 1 calc R . . . .
C19 C 0.2825(3) -0.2095(3) -0.2387(2) 0.0371(9) Uani 1 1 d . . . . .
H19 H 0.2997 -0.2168 -0.2806 0.044 Uiso 1 1 calc R . . . .
C20 C 0.2911(3) -0.1297(2) -0.20866(19) 0.0309(8) Uani 1 1 d . . . . .
H20 H 0.3138 -0.0826 -0.2299 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6832(2) 0.1161(2) -0.07257(18) 0.0242(7) Uani 1 1 d . . . . .
C22 C 0.7173(3) 0.0334(2) -0.06813(19) 0.0294(8) Uani 1 1 d . . . . .
H22 H 0.6850 -0.0121 -0.0528 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7986(3) 0.0170(3) -0.0861(2) 0.0350(9) Uani 1 1 d . . . . .
H23 H 0.8217 -0.0395 -0.0825 0.042 Uiso 1 1 calc R . . . .
C24 C 0.8457(3) 0.0820(3) -0.1088(2) 0.0395(10) Uani 1 1 d . . . . .
H24 H 0.9012 0.0704 -0.1209 0.047 Uiso 1 1 calc R . . . .
C25 C 0.8125(3) 0.1633(3) -0.1142(2) 0.0373(10) Uani 1 1 d . . . . .
H25 H 0.8447 0.2080 -0.1306 0.045 Uiso 1 1 calc R . . . .
C26 C 0.7317(2) 0.1812(2) -0.09567(19) 0.0301(8) Uani 1 1 d . . . . .
H26 H 0.7096 0.2381 -0.0989 0.036 Uiso 1 1 calc R . . . .
C27 C 0.1652(2) 0.3212(2) -0.11875(18) 0.0235(7) Uani 1 1 d . . . . .
C28 C 0.0833(2) 0.3401(2) -0.1041(2) 0.0309(8) Uani 1 1 d . . . . .
H28 H 0.0777 0.3761 -0.0679 0.037 Uiso 1 1 calc R . . . .
C29 C 0.0086(3) 0.3065(3) -0.1423(2) 0.0389(10) Uani 1 1 d . . . . .
H29 H -0.0473 0.3207 -0.1323 0.047 Uiso 1 1 calc R . . . .
C30 C 0.0160(3) 0.2531(3) -0.1940(2) 0.0401(10) Uani 1 1 d . . . . .
H30 H -0.0348 0.2304 -0.2199 0.048 Uiso 1 1 calc R . . . .
C31 C 0.0975(3) 0.2323(3) -0.2084(2) 0.0359(9) Uani 1 1 d . . . . .
H31 H 0.1028 0.1948 -0.2438 0.043 Uiso 1 1 calc R . . . .
C32 C 0.1716(3) 0.2662(2) -0.17129(19) 0.0294(8) Uani 1 1 d . . . . .
H32 H 0.2273 0.2518 -0.1817 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3245(2) 0.4081(2) -0.12923(17) 0.0222(7) Uani 1 1 d . . . . .
C34 C 0.4144(2) 0.4157(2) -0.11499(18) 0.0276(8) Uani 1 1 d . . . . .
H34 H 0.4450 0.3901 -0.0765 0.033 Uiso 1 1 calc R . . . .
C35 C 0.4598(3) 0.4611(3) -0.1572(2) 0.0337(9) Uani 1 1 d . . . . .
H35 H 0.5212 0.4674 -0.1466 0.040 Uiso 1 1 calc R . . . .
C36 C 0.4167(3) 0.4966(3) -0.2138(2) 0.0342(9) Uani 1 1 d . . . . .
H36 H 0.4482 0.5276 -0.2421 0.041 Uiso 1 1 calc R . . . .
C37 C 0.3268(3) 0.4875(2) -0.2297(2) 0.0318(8) Uani 1 1 d . . . . .
H37 H 0.2970 0.5107 -0.2695 0.038 Uiso 1 1 calc R . . . .
C38 C 0.2808(3) 0.4442(2) -0.18700(18) 0.0279(8) Uani 1 1 d . . . . .
H38 H 0.2192 0.4391 -0.1972 0.033 Uiso 1 1 calc R . . . .
C39 C 0.3390(2) 0.2929(2) 0.16196(18) 0.0247(7) Uani 1 1 d . . . . .
C40 C 0.4087(3) 0.2368(3) 0.1669(2) 0.0310(8) Uani 1 1 d . . . . .
H40 H 0.4201 0.2066 0.1292 0.037 Uiso 1 1 calc R . . . .
C41 C 0.4622(3) 0.2242(3) 0.2266(2) 0.0407(10) Uani 1 1 d . . . . .
H41 H 0.5099 0.1855 0.2295 0.049 Uiso 1 1 calc R . . . .
C42 C 0.4461(3) 0.2678(3) 0.2816(2) 0.0406(10) Uani 1 1 d . . . . .
H42 H 0.4831 0.2603 0.3223 0.049 Uiso 1 1 calc R . . . .
C43 C 0.3754(3) 0.3224(3) 0.2770(2) 0.0357(9) Uani 1 1 d . . . . .
H43 H 0.3638 0.3519 0.3150 0.043 Uiso 1 1 calc R . . . .
C44 C 0.3215(3) 0.3349(2) 0.21835(19) 0.0295(8) Uani 1 1 d . . . . .
H44 H 0.2726 0.3719 0.2162 0.035 Uiso 1 1 calc R . . . .
C45 C 0.1656(2) 0.2601(2) 0.10237(18) 0.0243(8) Uani 1 1 d . . . . .
C46 C 0.1668(3) 0.1913(2) 0.1455(2) 0.0306(8) Uani 1 1 d . . . . .
H46 H 0.2207 0.1698 0.1673 0.037 Uiso 1 1 calc R . . . .
C47 C 0.0886(3) 0.1539(3) 0.1569(2) 0.0387(10) Uani 1 1 d . . . . .
H47 H 0.0899 0.1072 0.1866 0.046 Uiso 1 1 calc R . . . .
C48 C 0.0104(3) 0.1839(3) 0.1256(2) 0.0387(10) Uani 1 1 d . . . . .
H48 H -0.0423 0.1577 0.1335 0.046 Uiso 1 1 calc R . . . .
C49 C 0.0079(3) 0.2522(3) 0.0825(2) 0.0373(10) Uani 1 1 d . . . . .
H49 H -0.0464 0.2735 0.0612 0.045 Uiso 1 1 calc R . . . .
C50 C 0.0856(2) 0.2896(2) 0.0707(2) 0.0305(8) Uani 1 1 d . . . . .
H50 H 0.0839 0.3359 0.0406 0.037 Uiso 1 1 calc R . . . .
C51 C 0.2407(2) 0.4410(2) -0.01427(17) 0.0209(7) Uani 1 1 d . . . . .
C52 C 0.2459(2) 0.4153(2) 0.06211(17) 0.0214(7) Uani 1 1 d . . . . .
B1 B 0.1808(3) 0.4709(3) 0.0999(2) 0.0262(9) Uani 1 1 d . . . . .
H1 H 0.151(3) 0.438(3) 0.144(2) 0.039(12) Uiso 1 1 d . . . . .
B2 B 0.1236(3) 0.5461(3) 0.0397(2) 0.0311(10) Uani 1 1 d . . . . .
H2A H 0.066(3) 0.578(3) 0.041(2) 0.037(12) Uiso 1 1 d . . . . .
B3 B 0.1680(3) 0.5155(3) -0.0350(2) 0.0259(9) Uani 1 1 d . . . . .
H3A H 0.134(3) 0.522(3) -0.084(2) 0.032(11) Uiso 1 1 d . . . . .
B4 B 0.2935(3) 0.4968(2) 0.1129(2) 0.0231(8) Uani 1 1 d . . . . .
H4 H 0.3362 0.4895 0.1615 0.028 Uiso 1 1 calc R . . . .
B5 B 0.2146(3) 0.5782(3) 0.0971(2) 0.0265(9) Uani 1 1 d . . . . .
H5 H 0.2046 0.6251 0.1364 0.032 Uiso 1 1 calc R . . . .
B6 B 0.2063(3) 0.6075(3) 0.0116(2) 0.0263(9) Uani 1 1 d . . . . .
H6 H 0.1907 0.6740 -0.0071 0.032 Uiso 1 1 calc R . . . .
B7 B 0.2812(3) 0.5432(2) -0.0228(2) 0.0241(8) Uani 1 1 d . . . . .
H7A H 0.3158 0.5669 -0.0632 0.029 Uiso 1 1 calc R . . . .
B8 B 0.3322(2) 0.4721(2) 0.0383(2) 0.0206(8) Uani 1 1 d . . . . .
H8A H 0.3993 0.4461 0.0375 0.025 Uiso 1 1 calc R . . . .
B9 B 0.3101(3) 0.5796(2) 0.0580(2) 0.0222(8) Uani 1 1 d . . . . .
H9 H 0.3632 0.6281 0.0709 0.027 Uiso 1 1 calc R . . . .
Cl1 Cl 0.08016(8) 0.55808(8) -0.23689(7) 0.0561(3) Uani 1 1 d . . . . .
Cl2 Cl -0.08923(8) 0.47573(11) -0.25605(6) 0.0648(4) Uani 1 1 d . . . . .
C53 C -0.0058(3) 0.5233(4) -0.2005(3) 0.0602(14) Uani 1 1 d . . . . .
H53A H -0.0301 0.5726 -0.1791 0.072 Uiso 1 1 calc R . . . .
H53B H 0.0158 0.4811 -0.1659 0.072 Uiso 1 1 calc R . . . .
H2B H 0.118(3) 0.493(3) 0.017(2) 0.048(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2636(10) . ?
Cu1 P2 2.2487(9) . ?
Cu1 N1 2.074(3) . ?
Cu1 N2 2.078(3) . ?
P1 C27 1.824(4) . ?
P1 C33 1.827(3) . ?
P1 C51 1.850(3) . ?
P2 C39 1.835(4) . ?
P2 C45 1.835(4) . ?
P2 C52 1.850(4) . ?
N1 C9 1.368(4) . ?
N1 C13 1.322(5) . ?
N2 C2 1.334(5) . ?
N2 C6 1.371(4) . ?
C1 C2 1.496(5) . ?
C2 C3 1.407(5) . ?
C3 C4 1.366(5) . ?
C4 C5 1.429(5) . ?
C4 C15 1.483(5) . ?
C5 C6 1.402(5) . ?
C5 C7 1.437(5) . ?
C6 C9 1.446(5) . ?
C7 C8 1.353(5) . ?
C8 C10 1.435(5) . ?
C9 C10 1.417(5) . ?
C10 C11 1.422(5) . ?
C11 C12 1.371(5) . ?
C11 C21 1.491(5) . ?
C12 C13 1.409(5) . ?
C13 C14 1.498(5) . ?
C15 C16 1.392(5) . ?
C15 C20 1.398(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.375(6) . ?
C18 C19 1.373(6) . ?
C19 C20 1.388(6) . ?
C21 C22 1.392(5) . ?
C21 C26 1.391(5) . ?
C22 C23 1.392(5) . ?
C23 C24 1.373(6) . ?
C24 C25 1.367(6) . ?
C25 C26 1.394(5) . ?
C27 C28 1.383(5) . ?
C27 C32 1.397(5) . ?
C28 C29 1.400(6) . ?
C29 C30 1.372(6) . ?
C30 C31 1.382(6) . ?
C31 C32 1.385(6) . ?
C33 C34 1.387(5) . ?
C33 C38 1.397(5) . ?
C34 C35 1.393(5) . ?
C35 C36 1.371(6) . ?
C36 C37 1.392(6) . ?
C37 C38 1.391(5) . ?
C39 C40 1.383(5) . ?
C39 C44 1.397(5) . ?
C40 C41 1.390(6) . ?
C41 C42 1.378(6) . ?
C42 C43 1.381(6) . ?
C43 C44 1.375(6) . ?
C45 C46 1.392(5) . ?
C45 C50 1.389(6) . ?
C46 C47 1.398(5) . ?
C47 C48 1.368(6) . ?
C48 C49 1.384(6) . ?
C49 C50 1.395(5) . ?
C51 C52 1.615(5) . ?
C51 B3 1.633(5) . ?
C51 B7 1.733(5) . ?
C51 B8 1.720(5) . ?
C52 B1 1.620(5) . ?
C52 B4 1.739(5) . ?
C52 B8 1.739(5) . ?
B1 B2 1.834(7) . ?
B1 B4 1.776(6) . ?
B1 B5 1.757(6) . ?
B2 B3 1.845(6) . ?
B2 B5 1.771(6) . ?
B2 B6 1.771(6) . ?
B3 B6 1.778(6) . ?
B3 B7 1.792(6) . ?
B4 B5 1.760(6) . ?
B4 B8 1.779(5) . ?
B4 B9 1.762(6) . ?
B5 B6 1.807(6) . ?
B5 B9 1.794(5) . ?
B6 B7 1.764(5) . ?
B6 B9 1.799(6) . ?
B7 B8 1.772(6) . ?
B7 B9 1.754(6) . ?
B8 B9 1.772(5) . ?
Cl1 C53 1.717(5) . ?
Cl2 C53 1.758(5) . ?

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
P2 Cu1 P1 91.47(3) . . ?
N1 Cu1 P1 118.86(8) . . ?
N1 Cu1 P2 127.62(8) . . ?
N1 Cu1 N2 80.85(11) . . ?
N2 Cu1 P1 113.64(9) . . ?
N2 Cu1 P2 127.20(8) . . ?
C27 P1 Cu1 108.50(12) . . ?
C27 P1 C33 103.05(16) . . ?
C27 P1 C51 107.12(16) . . ?
C33 P1 Cu1 125.28(12) . . ?
C33 P1 C51 105.10(15) . . ?
C51 P1 Cu1 106.65(12) . . ?
C39 P2 Cu1 116.87(12) . . ?
C39 P2 C52 109.53(16) . . ?
C45 P2 Cu1 118.12(11) . . ?
C45 P2 C39 100.98(16) . . ?
C45 P2 C52 103.88(16) . . ?
C52 P2 Cu1 106.61(11) . . ?
C9 N1 Cu1 111.7(2) . . ?
C13 N1 Cu1 129.3(2) . . ?
C13 N1 C9 118.1(3) . . ?
C2 N2 Cu1 129.7(2) . . ?
C2 N2 C6 118.1(3) . . ?
C6 N2 Cu1 112.0(2) . . ?
N2 C2 C1 119.3(3) . . ?
N2 C2 C3 121.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 122.2(3) . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C15 121.2(3) . . ?
C5 C4 C15 121.8(3) . . ?
C4 C5 C7 122.8(3) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C7 119.0(3) . . ?
N2 C6 C5 123.2(3) . . ?
N2 C6 C9 116.7(3) . . ?
C5 C6 C9 120.2(3) . . ?
C8 C7 C5 120.9(3) . . ?
C7 C8 C10 121.7(3) . . ?
N1 C9 C6 117.4(3) . . ?
N1 C9 C10 123.3(3) . . ?
C10 C9 C6 119.3(3) . . ?
C9 C10 C8 118.6(3) . . ?
C9 C10 C11 117.5(3) . . ?
C11 C10 C8 123.9(3) . . ?
C10 C11 C21 124.1(3) . . ?
C12 C11 C10 117.5(3) . . ?
C12 C11 C21 118.4(3) . . ?
C11 C12 C13 121.7(3) . . ?
N1 C13 C12 121.7(3) . . ?
N1 C13 C14 120.2(3) . . ?
C12 C13 C14 118.1(3) . . ?
C16 C15 C4 119.7(3) . . ?
C16 C15 C20 119.2(3) . . ?
C20 C15 C4 121.0(3) . . ?
C15 C16 C17 120.3(4) . . ?
C18 C17 C16 119.9(4) . . ?
C19 C18 C17 120.2(4) . . ?
C18 C19 C20 120.9(4) . . ?
C19 C20 C15 119.4(4) . . ?
C22 C21 C11 122.9(3) . . ?
C26 C21 C11 118.3(3) . . ?
C26 C21 C22 118.6(3) . . ?
C21 C22 C23 120.2(4) . . ?
C24 C23 C22 120.5(4) . . ?
C25 C24 C23 119.8(4) . . ?
C24 C25 C26 120.6(4) . . ?
C21 C26 C25 120.3(4) . . ?
C28 C27 P1 124.6(3) . . ?
C28 C27 C32 118.4(3) . . ?
C32 C27 P1 116.7(3) . . ?
C27 C28 C29 120.6(4) . . ?
C30 C29 C28 120.3(4) . . ?
C29 C30 C31 119.8(4) . . ?
C30 C31 C32 120.2(4) . . ?
C31 C32 C27 120.7(4) . . ?
C34 C33 P1 118.3(3) . . ?
C34 C33 C38 119.2(3) . . ?
C38 C33 P1 122.4(3) . . ?
C33 C34 C35 120.0(4) . . ?
C36 C35 C34 120.6(4) . . ?
C35 C36 C37 120.1(4) . . ?
C38 C37 C36 119.6(4) . . ?
C37 C38 C33 120.4(4) . . ?
C40 C39 P2 117.4(3) . . ?
C40 C39 C44 119.0(4) . . ?
C44 C39 P2 123.4(3) . . ?
C39 C40 C41 120.7(4) . . ?
C42 C41 C40 120.0(4) . . ?
C41 C42 C43 119.3(4) . . ?
C44 C43 C42 121.3(4) . . ?
C43 C44 C39 119.7(4) . . ?
C46 C45 P2 119.2(3) . . ?
C50 C45 P2 121.9(3) . . ?
C50 C45 C46 118.6(3) . . ?
C45 C46 C47 120.1(4) . . ?
C48 C47 C46 120.7(4) . . ?
C47 C48 C49 120.1(4) . . ?
C48 C49 C50 119.6(4) . . ?
C45 C50 C49 121.0(4) . . ?
C52 C51 P1 115.9(2) . . ?
C52 C51 B3 111.2(3) . . ?
C52 C51 B7 111.3(3) . . ?
C52 C51 B8 62.7(2) . . ?
B3 C51 P1 124.6(3) . . ?
B3 C51 B7 64.3(2) . . ?
B3 C51 B8 115.9(3) . . ?
B7 C51 P1 119.2(2) . . ?
B8 C51 P1 110.6(2) . . ?
B8 C51 B7 61.8(2) . . ?
C51 C52 P2 115.8(2) . . ?
C51 C52 B1 113.2(3) . . ?
C51 C52 B4 111.1(3) . . ?
C51 C52 B8 61.6(2) . . ?
B1 C52 P2 121.5(3) . . ?
B1 C52 B4 63.7(2) . . ?
B1 C52 B8 115.3(3) . . ?
B4 C52 P2 121.3(2) . . ?
B8 C52 P2 115.0(2) . . ?
B8 C52 B4 61.5(2) . . ?
C52 B1 B2 106.9(3) . . ?
C52 B1 B4 61.4(2) . . ?
C52 B1 B5 106.5(3) . . ?
B4 B1 B2 108.8(3) . . ?
B5 B1 B2 59.1(2) . . ?
B5 B1 B4 59.8(2) . . ?
B1 B2 B3 101.3(3) . . ?
B5 B2 B1 58.3(2) . . ?
B5 B2 B3 105.6(3) . . ?
B6 B2 B1 105.4(3) . . ?
B6 B2 B3 58.9(2) . . ?
B6 B2 B5 61.4(2) . . ?
C51 B3 B2 107.3(3) . . ?
C51 B3 B6 105.7(3) . . ?
C51 B3 B7 60.6(2) . . ?
B6 B3 B2 58.5(2) . . ?
B6 B3 B7 59.2(2) . . ?
B7 B3 B2 107.7(3) . . ?
C52 B4 B1 54.9(2) . . ?
C52 B4 B5 101.3(3) . . ?
C52 B4 B8 59.2(2) . . ?
C52 B4 B9 103.9(3) . . ?
B1 B4 B8 106.0(3) . . ?
B5 B4 B1 59.6(2) . . ?
B5 B4 B8 108.3(3) . . ?
B5 B4 B9 61.2(2) . . ?
B9 B4 B1 107.9(3) . . ?
B9 B4 B8 60.1(2) . . ?
B1 B5 B2 62.7(3) . . ?
B1 B5 B4 60.7(2) . . ?
B1 B5 B6 107.2(3) . . ?
B1 B5 B9 107.3(3) . . ?
B2 B5 B6 59.3(2) . . ?
B2 B5 B9 109.5(3) . . ?
B4 B5 B2 112.5(3) . . ?
B4 B5 B6 107.8(3) . . ?
B4 B5 B9 59.4(2) . . ?
B9 B5 B6 59.9(2) . . ?
B2 B6 B3 62.7(2) . . ?
B2 B6 B5 59.3(2) . . ?
B2 B6 B9 109.4(3) . . ?
B3 B6 B5 107.0(3) . . ?
B3 B6 B9 107.0(3) . . ?
B7 B6 B2 112.4(3) . . ?
B7 B6 B3 60.8(2) . . ?
B7 B6 B5 107.2(3) . . ?
B7 B6 B9 59.0(2) . . ?
B9 B6 B5 59.7(2) . . ?
C51 B7 B3 55.1(2) . . ?
C51 B7 B6 102.1(3) . . ?
C51 B7 B8 58.7(2) . . ?
C51 B7 B9 104.2(3) . . ?
B6 B7 B3 60.0(2) . . ?
B6 B7 B8 108.7(3) . . ?
B8 B7 B3 105.7(3) . . ?
B9 B7 B3 108.4(3) . . ?
B9 B7 B6 61.5(2) . . ?
B9 B7 B8 60.3(2) . . ?
C51 B8 C52 55.7(2) . . ?
C51 B8 B4 104.5(3) . . ?
C51 B8 B7 59.5(2) . . ?
C51 B8 B9 104.0(3) . . ?
C52 B8 B4 59.3(2) . . ?
C52 B8 B7 103.9(3) . . ?
C52 B8 B9 103.5(2) . . ?
B7 B8 B4 107.8(3) . . ?
B7 B8 B9 59.3(2) . . ?
B9 B8 B4 59.5(2) . . ?
B4 B9 B5 59.3(2) . . ?
B4 B9 B6 108.1(3) . . ?
B4 B9 B8 60.4(2) . . ?
B5 B9 B6 60.4(2) . . ?
B7 B9 B4 109.4(3) . . ?
B7 B9 B5 108.3(3) . . ?
B7 B9 B6 59.5(2) . . ?
B7 B9 B8 60.3(2) . . ?
B8 B9 B5 107.1(3) . . ?
B8 B9 B6 107.1(3) . . ?
Cl1 C53 Cl2 113.2(3) . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
