# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1452072'
_audit_update_record             
;
2016-02-07 deposited with the CCDC.
2016-05-06 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         'C34 H27 Cl Cu N2 P'
_chemical_formula_sum            'C34 H27 Cl Cu N2 P'
_chemical_formula_weight         593.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   16.837(2)
_cell_length_b                   19.0230(16)
_cell_length_c                   19.862(3)
_cell_angle_alpha                115.622(11)
_cell_angle_beta                 101.572(12)
_cell_angle_gamma                90.310(9)
_cell_volume                     5588.7(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8789
_cell_measurement_theta_min      2.8890
_cell_measurement_theta_max      25.2030

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.961
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.87030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '214 images, ΔΦ 1.2° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18953
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.875
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             18953
_reflns_number_gt                14338
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;







_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+9.6458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18953
_refine_ls_number_parameters     1406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.80388(4) 0.98853(4) 0.33283(4) 0.01747(15) Uani 1 1 d . . . . .
Cl2 Cl 0.89049(10) 1.10036(8) 0.40557(8) 0.0248(3) Uani 1 1 d . . . . .
P3 P 0.78964(9) 0.95285(8) 0.21102(7) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.6931(3) 0.8987(3) 0.1464(3) 0.0224(12) Uani 1 1 d . . . . .
C5 C 0.6428(4) 0.8658(3) 0.1751(3) 0.0336(14) Uani 1 1 d . . . . .
H5 H 0.6598 0.8705 0.2256 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5678(4) 0.8262(4) 0.1299(3) 0.0387(15) Uani 1 1 d . . . . .
H6 H 0.5339 0.8034 0.1497 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5416(4) 0.8192(3) 0.0566(3) 0.0357(14) Uani 1 1 d . . . . .
H7 H 0.4896 0.7926 0.0266 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5915(4) 0.8511(3) 0.0268(3) 0.0310(14) Uani 1 1 d . . . . .
H8 H 0.5745 0.8464 -0.0237 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6666(4) 0.8900(4) 0.0725(3) 0.0275(13) Uani 1 1 d . . . . .
H9 H 0.7012 0.9114 0.0521 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8039(3) 1.0278(3) 0.1787(3) 0.0207(11) Uani 1 1 d . . . . .
C11 C 0.7788(4) 1.1012(3) 0.2162(3) 0.0312(13) Uani 1 1 d . . . . .
H11 H 0.7561 1.1126 0.2594 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7864(4) 1.1583(3) 0.1914(3) 0.0361(14) Uani 1 1 d . . . . .
H12 H 0.7686 1.2083 0.2176 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8193(4) 1.1429(3) 0.1294(3) 0.0313(13) Uani 1 1 d . . . . .
H13 H 0.8246 1.1820 0.1124 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8449(3) 1.0696(3) 0.0916(3) 0.0294(13) Uani 1 1 d . . . . .
H14 H 0.8676 1.0584 0.0483 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8375(3) 1.0130(3) 0.1163(3) 0.0253(12) Uani 1 1 d . . . . .
H15 H 0.8557 0.9632 0.0902 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8668(3) 0.8881(3) 0.1763(3) 0.0192(11) Uani 1 1 d . . . . .
C17 C 0.9488(3) 0.9181(3) 0.2108(3) 0.0270(12) Uani 1 1 d . . . . .
H17 H 0.9617 0.9710 0.2486 0.032 Uiso 1 1 calc R U . . .
C18 C 1.0108(3) 0.8718(3) 0.1908(3) 0.0282(12) Uani 1 1 d . . . . .
H18 H 1.0660 0.8930 0.2139 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9921(4) 0.7934(4) 0.1362(3) 0.0332(14) Uani 1 1 d . . . . .
H19 H 1.0346 0.7612 0.1220 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9116(4) 0.7629(3) 0.1030(3) 0.0307(13) Uani 1 1 d . . . . .
H20 H 0.8987 0.7094 0.0669 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8489(4) 0.8110(3) 0.1225(3) 0.0276(13) Uani 1 1 d . . . . .
H21 H 0.7937 0.7901 0.0984 0.033 Uiso 1 1 calc R U . . .
N22 N 0.7094(3) 0.9775(3) 0.3805(2) 0.0185(10) Uani 1 1 d . . . . .
C23 C 0.6444(4) 1.0185(3) 0.3854(3) 0.0226(13) Uani 1 1 d . . . . .
H23 H 0.6389 1.0542 0.3634 0.027 Uiso 1 1 calc R U . . .
C24 C 0.5855(4) 1.0103(4) 0.4212(3) 0.0299(14) Uani 1 1 d . . . . .
H24 H 0.5393 1.0390 0.4230 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5949(4) 0.9599(3) 0.4543(3) 0.0243(13) Uani 1 1 d . . . . .
H25 H 0.5552 0.9538 0.4799 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6619(4) 0.9180(3) 0.4505(3) 0.0231(13) Uani 1 1 d . . . . .
H26 H 0.6696 0.8840 0.4744 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7177(3) 0.9266(3) 0.4112(3) 0.0177(12) Uani 1 1 d . . . . .
C28 C 0.7902(3) 0.8830(3) 0.4028(3) 0.0163(11) Uani 1 1 d . . . . .
N29 N 0.8411(3) 0.9028(2) 0.3681(2) 0.0173(10) Uani 1 1 d . . . . .
C30 C 0.9065(3) 0.8638(3) 0.3566(3) 0.0175(12) Uani 1 1 d . . . . .
H30 H 0.9421 0.8779 0.3319 0.021 Uiso 1 1 calc R U . . .
C31 C 0.9274(4) 0.8038(3) 0.3778(3) 0.0199(12) Uani 1 1 d . . . . .
C32 C 0.8738(4) 0.7849(3) 0.4141(3) 0.0227(12) Uani 1 1 d . . . . .
H32 H 0.8840 0.7448 0.4302 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8064(4) 0.8243(3) 0.4264(3) 0.0224(13) Uani 1 1 d . . . . .
H33 H 0.7701 0.8115 0.4513 0.027 Uiso 1 1 calc R U . . .
C34 C 0.9988(4) 0.7625(3) 0.3598(3) 0.0209(12) Uani 1 1 d . . . . .
C35 C 1.0219(4) 0.7482(3) 0.2923(3) 0.0268(14) Uani 1 1 d . . . . .
H35 H 0.9897 0.7642 0.2573 0.032 Uiso 1 1 calc R U . . .
C36 C 1.0904(4) 0.7113(3) 0.2747(3) 0.0299(14) Uani 1 1 d . . . . .
H36 H 1.1043 0.7015 0.2276 0.036 Uiso 1 1 calc R U . . .
C37 C 1.1392(4) 0.6882(4) 0.3252(4) 0.0330(15) Uani 1 1 d . . . . .
H37 H 1.1869 0.6637 0.3135 0.040 Uiso 1 1 calc R U . . .
C38 C 1.1173(4) 0.7016(3) 0.3930(3) 0.0263(13) Uani 1 1 d . . . . .
H38 H 1.1499 0.6856 0.4278 0.032 Uiso 1 1 calc R U . . .
C39 C 1.0488(4) 0.7380(3) 0.4105(3) 0.0239(13) Uani 1 1 d . . . . .
H39 H 1.0347 0.7467 0.4572 0.029 Uiso 1 1 calc R U . . .
Cu41 Cu 0.85918(4) 0.49662(4) 0.33671(4) 0.01940(16) Uani 1 1 d . . . . .
Cl42 Cl 0.80741(9) 0.60634(8) 0.41206(8) 0.0262(3) Uani 1 1 d . . . . .
P43 P 0.81217(8) 0.45876(8) 0.21432(7) 0.0198(3) Uani 1 1 d . . . . .
C44 C 0.7192(3) 0.3926(3) 0.1807(3) 0.0192(11) Uani 1 1 d . . . . .
C45 C 0.7105(4) 0.3142(3) 0.1272(3) 0.0272(13) Uani 1 1 d . . . . .
H45 H 0.7542 0.2934 0.1034 0.033 Uiso 1 1 calc R U . . .
C46 C 0.6408(4) 0.2667(3) 0.1084(3) 0.0331(14) Uani 1 1 d . . . . .
H46 H 0.6364 0.2132 0.0721 0.040 Uiso 1 1 calc R U . . .
C47 C 0.5763(4) 0.2963(3) 0.1421(3) 0.0310(13) Uani 1 1 d . . . . .
H47 H 0.5273 0.2635 0.1284 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5832(3) 0.3738(3) 0.1958(3) 0.0291(12) Uani 1 1 d . . . . .
H48 H 0.5392 0.3942 0.2192 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6548(3) 0.4215(3) 0.2154(3) 0.0250(12) Uani 1 1 d . . . . .
H49 H 0.6599 0.4746 0.2528 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7796(3) 0.5320(3) 0.1805(3) 0.0206(11) Uani 1 1 d . . . . .
C51 C 0.7162(3) 0.5141(3) 0.1159(3) 0.0247(12) Uani 1 1 d . . . . .
H51 H 0.6872 0.4632 0.0894 0.030 Uiso 1 1 calc R U . . .
C52 C 0.6959(3) 0.5706(3) 0.0907(3) 0.0310(13) Uani 1 1 d . . . . .
H52 H 0.6525 0.5584 0.0473 0.037 Uiso 1 1 calc R U . . .
C53 C 0.7379(4) 0.6436(3) 0.1277(3) 0.0313(13) Uani 1 1 d . . . . .
H53 H 0.7245 0.6817 0.1094 0.038 Uiso 1 1 calc R U . . .
C54 C 0.8005(4) 0.6620(3) 0.1923(3) 0.0376(15) Uani 1 1 d . . . . .
H54 H 0.8291 0.7130 0.2185 0.045 Uiso 1 1 calc R U . . .
C55 C 0.8213(4) 0.6067(3) 0.2186(3) 0.0304(13) Uani 1 1 d . . . . .
H55 H 0.8640 0.6196 0.2626 0.036 Uiso 1 1 calc R U . . .
C56 C 0.8775(3) 0.4034(3) 0.1501(3) 0.0247(12) Uani 1 1 d . . . . .
C57 C 0.8681(4) 0.3951(4) 0.0758(3) 0.0310(14) Uani 1 1 d . . . . .
H57 H 0.8253 0.4179 0.0558 0.037 Uiso 1 1 calc R U . . .
C58 C 0.9195(4) 0.3545(4) 0.0314(3) 0.0340(15) Uani 1 1 d . . . . .
H58 H 0.9124 0.3491 -0.0193 0.041 Uiso 1 1 calc R U . . .
C59 C 0.9820(4) 0.3213(4) 0.0596(3) 0.0365(14) Uani 1 1 d . . . . .
H59 H 1.0181 0.2935 0.0285 0.044 Uiso 1 1 calc R U . . .
C60 C 0.9924(4) 0.3280(4) 0.1331(3) 0.0396(15) Uani 1 1 d . . . . .
H60 H 1.0353 0.3049 0.1525 0.048 Uiso 1 1 calc R U . . .
C61 C 0.9402(3) 0.3685(3) 0.1777(3) 0.0315(13) Uani 1 1 d . . . . .
H61 H 0.9468 0.3728 0.2280 0.038 Uiso 1 1 calc R U . . .
N62 N 0.9788(3) 0.4850(3) 0.3787(2) 0.0203(10) Uani 1 1 d . . . . .
C63 C 1.0456(4) 0.5245(3) 0.3812(3) 0.0261(13) Uani 1 1 d . . . . .
H63 H 1.0393 0.5618 0.3611 0.031 Uiso 1 1 calc R U . . .
C64 C 1.1245(4) 0.5144(3) 0.4116(3) 0.0255(13) Uani 1 1 d . . . . .
H64 H 1.1705 0.5428 0.4108 0.031 Uiso 1 1 calc R U . . .
C65 C 1.1337(4) 0.4625(4) 0.4428(3) 0.0298(14) Uani 1 1 d . . . . .
H65 H 1.1865 0.4562 0.4660 0.036 Uiso 1 1 calc R U . . .
C66 C 1.0658(4) 0.4191(3) 0.4404(3) 0.0219(13) Uani 1 1 d . . . . .
H66 H 1.0713 0.3819 0.4606 0.026 Uiso 1 1 calc R U . . .
C67 C 0.9891(3) 0.4316(3) 0.4075(3) 0.0169(12) Uani 1 1 d . . . . .
C68 C 0.9131(3) 0.3873(3) 0.4008(3) 0.0178(12) Uani 1 1 d . . . . .
N69 N 0.8434(3) 0.4080(3) 0.3707(2) 0.0178(10) Uani 1 1 d . . . . .
C70 C 0.7721(4) 0.3705(3) 0.3625(3) 0.0189(12) Uani 1 1 d . . . . .
H70 H 0.7232 0.3868 0.3429 0.023 Uiso 1 1 calc R U . . .
C71 C 0.7670(3) 0.3089(3) 0.3814(3) 0.0178(11) Uani 1 1 d . . . . .
C72 C 0.8380(4) 0.2870(3) 0.4123(3) 0.0214(12) Uani 1 1 d . . . . .
H72 H 0.8361 0.2456 0.4267 0.026 Uiso 1 1 calc R U . . .
C73 C 0.9122(3) 0.3266(3) 0.4219(3) 0.0207(12) Uani 1 1 d . . . . .
H73 H 0.9618 0.3123 0.4427 0.025 Uiso 1 1 calc R U . . .
C74 C 0.6845(4) 0.2675(3) 0.3666(3) 0.0204(12) Uani 1 1 d . . . . .
C75 C 0.6257(4) 0.2545(3) 0.3006(3) 0.0279(14) Uani 1 1 d . . . . .
H75 H 0.6381 0.2720 0.2654 0.033 Uiso 1 1 calc R U . . .
C76 C 0.5494(4) 0.2164(4) 0.2864(4) 0.0347(15) Uani 1 1 d . . . . .
H76 H 0.5093 0.2083 0.2419 0.042 Uiso 1 1 calc R U . . .
C77 C 0.5320(4) 0.1902(3) 0.3373(4) 0.0297(15) Uani 1 1 d . . . . .
H77 H 0.4806 0.1625 0.3270 0.036 Uiso 1 1 calc R U . . .
C78 C 0.5894(4) 0.2045(3) 0.4030(4) 0.0318(15) Uani 1 1 d . . . . .
H78 H 0.5764 0.1885 0.4389 0.038 Uiso 1 1 calc R U . . .
C79 C 0.6660(4) 0.2420(3) 0.4174(3) 0.0273(14) Uani 1 1 d . . . . .
H79 H 0.7056 0.2502 0.4622 0.033 Uiso 1 1 calc R U . . .
Cu81 Cu 0.35254(4) 0.47537(4) 0.31475(4) 0.01982(16) Uani 1 1 d . . . . .
Cl82 Cl 0.31390(9) 0.59404(8) 0.38781(8) 0.0258(3) Uani 1 1 d . . . . .
P83 P 0.31084(9) 0.42265(8) 0.18964(8) 0.0204(3) Uani 1 1 d . . . . .
C84 C 0.2827(3) 0.3159(3) 0.1489(3) 0.0208(11) Uani 1 1 d . . . . .
C85 C 0.3369(3) 0.2728(3) 0.1761(3) 0.0288(12) Uani 1 1 d . . . . .
H85 H 0.3871 0.2983 0.2112 0.035 Uiso 1 1 calc R U . . .
C86 C 0.3173(4) 0.1932(3) 0.1520(3) 0.0329(13) Uani 1 1 d . . . . .
H86 H 0.3541 0.1640 0.1697 0.039 Uiso 1 1 calc R U . . .
C87 C 0.2428(4) 0.1570(3) 0.1015(3) 0.0371(15) Uani 1 1 d . . . . .
H87 H 0.2286 0.1028 0.0855 0.044 Uiso 1 1 calc R U . . .
C88 C 0.1898(4) 0.1981(4) 0.0746(4) 0.0375(15) Uani 1 1 d . . . . .
H88 H 0.1394 0.1725 0.0399 0.045 Uiso 1 1 calc R U . . .
C89 C 0.2099(4) 0.2782(3) 0.0982(3) 0.0305(14) Uani 1 1 d . . . . .
H89 H 0.1732 0.3066 0.0792 0.037 Uiso 1 1 calc R U . . .
C90 C 0.2204(3) 0.4571(3) 0.1488(3) 0.0249(12) Uani 1 1 d . . . . .
C91 C 0.1633(3) 0.4866(3) 0.1927(3) 0.0316(13) Uani 1 1 d . . . . .
H91 H 0.1721 0.4896 0.2427 0.038 Uiso 1 1 calc R U . . .
C92 C 0.0930(4) 0.5116(4) 0.1635(4) 0.0434(17) Uani 1 1 d . . . . .
H92 H 0.0531 0.5299 0.1932 0.052 Uiso 1 1 calc R U . . .
C93 C 0.0804(4) 0.5105(4) 0.0922(4) 0.0422(16) Uani 1 1 d . . . . .
H93 H 0.0329 0.5292 0.0735 0.051 Uiso 1 1 calc R U . . .
C94 C 0.1371(4) 0.4819(4) 0.0483(4) 0.0407(16) Uani 1 1 d . . . . .
H94 H 0.1288 0.4807 -0.0009 0.049 Uiso 1 1 calc R U . . .
C95 C 0.2066(3) 0.4546(4) 0.0762(3) 0.0345(14) Uani 1 1 d . . . . .
H95 H 0.2451 0.4341 0.0454 0.041 Uiso 1 1 calc R U . . .
C96 C 0.3843(3) 0.4303(3) 0.1367(3) 0.0247(12) Uani 1 1 d . . . . .
C97 C 0.3961(3) 0.3709(3) 0.0698(3) 0.0264(13) Uani 1 1 d . . . . .
H97 H 0.3643 0.3217 0.0485 0.032 Uiso 1 1 calc R U . . .
C98 C 0.4532(4) 0.3814(4) 0.0331(3) 0.0342(15) Uani 1 1 d . . . . .
H98 H 0.4621 0.3394 -0.0121 0.041 Uiso 1 1 calc R U . . .
C99 C 0.4969(4) 0.4533(4) 0.0626(4) 0.0379(15) Uani 1 1 d . . . . .
H99 H 0.5348 0.4613 0.0364 0.045 Uiso 1 1 calc R U . . .
C100 C 0.4868(4) 0.5141(4) 0.1295(4) 0.0410(16) Uani 1 1 d . . . . .
H100 H 0.5185 0.5632 0.1497 0.049 Uiso 1 1 calc R U . . .
C101 C 0.4305(4) 0.5036(4) 0.1675(3) 0.0361(14) Uani 1 1 d . . . . .
H101 H 0.4232 0.5453 0.2137 0.043 Uiso 1 1 calc R U . . .
N102 N 0.4698(3) 0.4676(3) 0.3681(2) 0.0188(10) Uani 1 1 d . . . . .
C103 C 0.5388(4) 0.5106(3) 0.3788(3) 0.0232(13) Uani 1 1 d . . . . .
H103 H 0.5359 0.5458 0.3562 0.028 Uiso 1 1 calc R U . . .
C104 C 0.6140(4) 0.5073(3) 0.4206(3) 0.0273(14) Uani 1 1 d . . . . .
H104 H 0.6612 0.5381 0.4253 0.033 Uiso 1 1 calc R U . . .
C105 C 0.6181(4) 0.4576(4) 0.4553(3) 0.0267(14) Uani 1 1 d . . . . .
H105 H 0.6683 0.4541 0.4850 0.032 Uiso 1 1 calc R U . . .
C106 C 0.5480(4) 0.4132(3) 0.4462(3) 0.0215(13) Uani 1 1 d . . . . .
H106 H 0.5494 0.3791 0.4698 0.026 Uiso 1 1 calc R U . . .
C107 C 0.4758(4) 0.4191(3) 0.4022(3) 0.0182(12) Uani 1 1 d . . . . .
C108 C 0.3979(3) 0.3731(3) 0.3896(3) 0.0187(12) Uani 1 1 d . . . . .
N109 N 0.3308(3) 0.3929(2) 0.3543(2) 0.0164(10) Uani 1 1 d . . . . .
C110 C 0.2578(4) 0.3536(3) 0.3394(3) 0.0221(12) Uani 1 1 d . . . . .
H110 H 0.2110 0.3686 0.3151 0.027 Uiso 1 1 calc R U . . .
C111 C 0.2477(4) 0.2923(3) 0.3578(3) 0.0226(13) Uani 1 1 d . . . . .
C112 C 0.3176(4) 0.2729(3) 0.3953(3) 0.0260(13) Uani 1 1 d . . . . .
H112 H 0.3133 0.2319 0.4100 0.031 Uiso 1 1 calc R U . . .
C113 C 0.3932(4) 0.3134(3) 0.4109(3) 0.0249(13) Uani 1 1 d . . . . .
H113 H 0.4409 0.3002 0.4358 0.030 Uiso 1 1 calc R U . . .
C114 C 0.1651(4) 0.2517(3) 0.3391(3) 0.0252(13) Uani 1 1 d . . . . .
C115 C 0.1086(4) 0.2416(3) 0.2732(3) 0.0300(14) Uani 1 1 d . . . . .
H115 H 0.1239 0.2590 0.2390 0.036 Uiso 1 1 calc R U . . .
C116 C 0.0295(4) 0.2061(4) 0.2567(4) 0.0385(16) Uani 1 1 d . . . . .
H116 H -0.0094 0.2006 0.2124 0.046 Uiso 1 1 calc R U . . .
C117 C 0.0092(4) 0.1792(3) 0.3060(4) 0.0374(17) Uani 1 1 d . . . . .
H117 H -0.0436 0.1532 0.2947 0.045 Uiso 1 1 calc R U . . .
C118 C 0.0650(4) 0.1897(3) 0.3717(4) 0.0350(16) Uani 1 1 d . . . . .
H118 H 0.0500 0.1721 0.4059 0.042 Uiso 1 1 calc R U . . .
C119 C 0.1432(4) 0.2258(3) 0.3881(4) 0.0306(14) Uani 1 1 d . . . . .
H119 H 0.1814 0.2326 0.4332 0.037 Uiso 1 1 calc R U . . .
Cu21 Cu 0.69428(4) 0.02055(4) 0.68542(4) 0.02000(16) Uani 1 1 d . . . . .
Cl22 Cl 0.61524(10) -0.09530(8) 0.61025(8) 0.0261(3) Uani 1 1 d . . . . .
P123 P 0.71482(9) 0.07473(8) 0.81055(8) 0.0207(3) Uani 1 1 d . . . . .
C124 C 0.6454(3) 0.0409(3) 0.8524(3) 0.0216(11) Uani 1 1 d . . . . .
C125 C 0.6669(4) 0.0448(3) 0.9254(3) 0.0312(13) Uani 1 1 d . . . . .
H125 H 0.7203 0.0659 0.9559 0.037 Uiso 1 1 calc R U . . .
C126 C 0.6110(4) 0.0182(4) 0.9538(4) 0.0380(15) Uani 1 1 d . . . . .
H126 H 0.6254 0.0212 1.0038 0.046 Uiso 1 1 calc R U . . .
C127 C 0.5332(4) -0.0131(4) 0.9080(4) 0.0439(17) Uani 1 1 d . . . . .
H127 H 0.4947 -0.0317 0.9270 0.053 Uiso 1 1 calc R U . . .
C128 C 0.5115(4) -0.0174(4) 0.8363(4) 0.0431(16) Uani 1 1 d . . . . .
H128 H 0.4580 -0.0385 0.8063 0.052 Uiso 1 1 calc R U . . .
C129 C 0.5671(3) 0.0090(3) 0.8067(3) 0.0321(13) Uani 1 1 d . . . . .
H129 H 0.5522 0.0054 0.7565 0.038 Uiso 1 1 calc R U . . .
C130 C 0.8143(3) 0.0682(3) 0.8643(3) 0.0236(12) Uani 1 1 d . . . . .
C131 C 0.8484(4) -0.0032(3) 0.8356(3) 0.0319(13) Uani 1 1 d . . . . .
H131 H 0.8198 -0.0457 0.7896 0.038 Uiso 1 1 calc R U . . .
C132 C 0.9231(4) -0.0124(4) 0.8735(4) 0.0443(17) Uani 1 1 d . . . . .
H132 H 0.9447 -0.0615 0.8535 0.053 Uiso 1 1 calc R U . . .
C133 C 0.9666(4) 0.0485(4) 0.9397(4) 0.0372(14) Uani 1 1 d . . . . .
H133 H 1.0184 0.0420 0.9646 0.045 Uiso 1 1 calc R U . . .
C134 C 0.9343(4) 0.1193(4) 0.9695(3) 0.0318(14) Uani 1 1 d . . . . .
H134 H 0.9633 0.1612 1.0159 0.038 Uiso 1 1 calc R U . . .
C135 C 0.8588(4) 0.1294(3) 0.9315(3) 0.0266(13) Uani 1 1 d . . . . .
H135 H 0.8376 0.1787 0.9519 0.032 Uiso 1 1 calc R U . . .
C136 C 0.7070(3) 0.1807(3) 0.8504(3) 0.0239(11) Uani 1 1 d . . . . .
C137 C 0.6607(4) 0.2196(4) 0.9028(3) 0.0316(14) Uani 1 1 d . . . . .
H137 H 0.6342 0.1917 0.9231 0.038 Uiso 1 1 calc R U . . .
C138 C 0.6520(4) 0.2990(3) 0.9264(4) 0.0393(15) Uani 1 1 d . . . . .
H138 H 0.6191 0.3245 0.9618 0.047 Uiso 1 1 calc R U . . .
C139 C 0.6914(4) 0.3404(3) 0.8979(4) 0.0375(15) Uani 1 1 d . . . . .
H139 H 0.6856 0.3946 0.9138 0.045 Uiso 1 1 calc R U . . .
C140 C 0.7391(4) 0.3030(3) 0.8465(3) 0.0351(14) Uani 1 1 d . . . . .
H140 H 0.7671 0.3316 0.8276 0.042 Uiso 1 1 calc R U . . .
C141 C 0.7462(3) 0.2240(3) 0.8225(3) 0.0276(12) Uani 1 1 d . . . . .
H141 H 0.7783 0.1985 0.7863 0.033 Uiso 1 1 calc R U . . .
N142 N 0.7885(3) 0.0286(3) 0.6345(2) 0.0182(10) Uani 1 1 d . . . . .
C143 C 0.8530(4) -0.0136(3) 0.6284(3) 0.0234(13) Uani 1 1 d . . . . .
H143 H 0.8592 -0.0481 0.6517 0.028 Uiso 1 1 calc R U . . .
C144 C 0.9102(4) -0.0085(3) 0.5896(3) 0.0258(13) Uani 1 1 d . . . . .
H144 H 0.9558 -0.0380 0.5869 0.031 Uiso 1 1 calc R U . . .
C145 C 0.8995(4) 0.0408(3) 0.5545(3) 0.0245(13) Uani 1 1 d . . . . .
H145 H 0.9374 0.0450 0.5265 0.029 Uiso 1 1 calc R U . . .
C146 C 0.8335(4) 0.0839(3) 0.5605(3) 0.0237(13) Uani 1 1 d . . . . .
H146 H 0.8256 0.1178 0.5365 0.028 Uiso 1 1 calc R U . . .
C147 C 0.7790(3) 0.0777(3) 0.6015(3) 0.0176(12) Uani 1 1 d . . . . .
C148 C 0.7069(4) 0.1219(3) 0.6116(3) 0.0185(12) Uani 1 1 d . . . . .
N149 N 0.6545(3) 0.1012(2) 0.6444(2) 0.0176(10) Uani 1 1 d . . . . .
C150 C 0.5897(4) 0.1412(3) 0.6567(3) 0.0207(12) Uani 1 1 d . . . . .
H150 H 0.5532 0.1265 0.6803 0.025 Uiso 1 1 calc R U . . .
C151 C 0.5711(4) 0.2027(3) 0.6378(3) 0.0219(12) Uani 1 1 d . . . . .
C152 C 0.6260(4) 0.2236(3) 0.6045(3) 0.0295(14) Uani 1 1 d . . . . .
H152 H 0.6177 0.2660 0.5916 0.035 Uiso 1 1 calc R U . . .
C153 C 0.6921(4) 0.1829(3) 0.5902(3) 0.0265(13) Uani 1 1 d . . . . .
H153 H 0.7286 0.1960 0.5655 0.032 Uiso 1 1 calc R U . . .
C154 C 0.4987(4) 0.2439(3) 0.6551(4) 0.0261(14) Uani 1 1 d . . . . .
C155 C 0.4717(4) 0.2551(4) 0.7195(4) 0.0345(15) Uani 1 1 d . . . . .
H155 H 0.5014 0.2383 0.7549 0.041 Uiso 1 1 calc R U . . .
C156 C 0.4014(5) 0.2909(4) 0.7330(4) 0.0424(17) Uani 1 1 d . . . . .
H156 H 0.3836 0.2984 0.7778 0.051 Uiso 1 1 calc R U . . .
C157 C 0.3560(5) 0.3162(4) 0.6821(4) 0.0430(18) Uani 1 1 d . . . . .
H157 H 0.3072 0.3397 0.6915 0.052 Uiso 1 1 calc R U . . .
C158 C 0.3837(4) 0.3061(3) 0.6177(4) 0.0351(16) Uani 1 1 d . . . . .
H158 H 0.3545 0.3245 0.5833 0.042 Uiso 1 1 calc R U . . .
C159 C 0.4527(4) 0.2700(3) 0.6031(4) 0.0326(15) Uani 1 1 d . . . . .
H159 H 0.4702 0.2623 0.5580 0.039 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
Cu1 N22 2.060(5) . ?
Cu1 N29 2.090(5) . ?
Cu1 P3 2.1717(15) . ?
Cu1 Cl2 2.2810(15) . ?
P3 C16 1.822(5) . ?
P3 C10 1.830(5) . ?
P3 C4 1.831(5) . ?
C4 C9 1.382(8) . ?
C4 C5 1.389(8) . ?
C5 C6 1.385(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.384(7) . ?
C10 C15 1.385(7) . ?
C11 C12 1.388(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.377(7) . ?
C16 C17 1.406(7) . ?
C17 C18 1.377(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N22 C23 1.341(8) . ?
N22 C27 1.344(7) . ?
C23 C24 1.375(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.477(8) . ?
C28 N29 1.344(7) . ?
C28 C33 1.395(8) . ?
N29 C30 1.335(7) . ?
C30 C31 1.402(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(8) . ?
C31 C34 1.459(9) . ?
C32 C33 1.367(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.384(8) . ?
C34 C39 1.418(8) . ?
C35 C36 1.381(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
Cu41 N62 2.071(5) . ?
Cu41 N69 2.101(4) . ?
Cu41 P43 2.1822(15) . ?
Cu41 Cl42 2.2798(16) . ?
P43 C44 1.820(5) . ?
P43 C56 1.833(6) . ?
P43 C50 1.834(5) . ?
C44 C49 1.390(7) . ?
C44 C45 1.392(7) . ?
C45 C46 1.363(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.389(7) . ?
C50 C51 1.404(7) . ?
C51 C52 1.387(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.389(8) . ?
C56 C61 1.396(8) . ?
C57 C58 1.360(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.370(8) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
N62 C63 1.331(8) . ?
N62 C67 1.361(7) . ?
C63 C64 1.395(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.369(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.396(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.480(8) . ?
C68 N69 1.348(7) . ?
C68 C73 1.389(8) . ?
N69 C70 1.338(7) . ?
C70 C71 1.385(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(8) . ?
C71 C74 1.503(8) . ?
C72 C73 1.391(8) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.377(8) . ?
C74 C75 1.399(8) . ?
C75 C76 1.387(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.382(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.376(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.384(9) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
Cu81 N102 2.083(5) . ?
Cu81 N109 2.095(4) . ?
Cu81 P83 2.1933(15) . ?
Cu81 Cl82 2.2774(15) . ?
P83 C96 1.819(6) . ?
P83 C90 1.838(5) . ?
P83 C84 1.848(5) . ?
C84 C89 1.380(7) . ?
C84 C85 1.410(7) . ?
C85 C86 1.391(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.393(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.370(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.402(8) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C91 1.384(8) . ?
C90 C95 1.394(8) . ?
C91 C92 1.390(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.380(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.394(8) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.375(8) . ?
C96 C101 1.409(8) . ?
C97 C98 1.380(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.370(9) . ?
C98 H98 0.9500 . ?
C99 C100 1.377(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.388(9) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
N102 C103 1.344(8) . ?
N102 C107 1.355(7) . ?
C103 C104 1.385(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.386(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.381(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.383(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.489(8) . ?
C108 N109 1.352(7) . ?
C108 C113 1.377(8) . ?
N109 C110 1.345(7) . ?
C110 C111 1.384(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.403(8) . ?
C111 C114 1.483(8) . ?
C112 C113 1.391(9) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C119 1.372(9) . ?
C114 C115 1.391(8) . ?
C115 C116 1.401(9) . ?
C115 H115 0.9500 . ?
C116 C117 1.381(10) . ?
C116 H116 0.9500 . ?
C117 C118 1.380(10) . ?
C117 H117 0.9500 . ?
C118 C119 1.391(9) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
Cu21 N142 2.082(5) . ?
Cu21 N149 2.084(5) . ?
Cu21 P123 2.1897(15) . ?
Cu21 Cl22 2.2766(16) . ?
P123 C124 1.822(5) . ?
P123 C130 1.834(6) . ?
P123 C136 1.837(5) . ?
C124 C125 1.390(7) . ?
C124 C129 1.402(7) . ?
C125 C126 1.386(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.393(9) . ?
C126 H126 0.9500 . ?
C127 C128 1.362(9) . ?
C127 H127 0.9500 . ?
C128 C129 1.394(8) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C130 C135 1.395(8) . ?
C130 C131 1.402(8) . ?
C131 C132 1.385(8) . ?
C131 H131 0.9500 . ?
C132 C133 1.377(9) . ?
C132 H132 0.9500 . ?
C133 C134 1.381(9) . ?
C133 H133 0.9500 . ?
C134 C135 1.402(8) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 C137 1.379(8) . ?
C136 C141 1.398(7) . ?
C137 C138 1.392(9) . ?
C137 H137 0.9500 . ?
C138 C139 1.382(9) . ?
C138 H138 0.9500 . ?
C139 C140 1.379(9) . ?
C139 H139 0.9500 . ?
C140 C141 1.380(8) . ?
C140 H140 0.9500 . ?
C141 H141 0.9500 . ?
N142 C143 1.348(8) . ?
N142 C147 1.348(7) . ?
C143 C144 1.376(9) . ?
C143 H143 0.9500 . ?
C144 C145 1.383(9) . ?
C144 H144 0.9500 . ?
C145 C146 1.377(9) . ?
C145 H145 0.9500 . ?
C146 C147 1.379(8) . ?
C146 H146 0.9500 . ?
C147 C148 1.478(8) . ?
C148 N149 1.344(7) . ?
C148 C153 1.406(8) . ?
N149 C150 1.335(8) . ?
C150 C151 1.395(8) . ?
C150 H150 0.9500 . ?
C151 C152 1.384(9) . ?
C151 C154 1.472(9) . ?
C152 C153 1.365(9) . ?
C152 H152 0.9500 . ?
C153 H153 0.9500 . ?
C154 C155 1.375(9) . ?
C154 C159 1.426(8) . ?
C155 C156 1.383(10) . ?
C155 H155 0.9500 . ?
C156 C157 1.396(10) . ?
C156 H156 0.9500 . ?
C157 C158 1.385(10) . ?
C157 H157 0.9500 . ?
C158 C159 1.371(10) . ?
C158 H158 0.9500 . ?
C159 H159 0.9500 . ?

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
N22 Cu1 N29 78.86(19) . . ?
N22 Cu1 P3 123.07(13) . . ?
N29 Cu1 P3 114.76(13) . . ?
N22 Cu1 Cl2 114.30(13) . . ?
N29 Cu1 Cl2 109.00(13) . . ?
P3 Cu1 Cl2 111.98(6) . . ?
C16 P3 C10 102.5(2) . . ?
C16 P3 C4 104.6(2) . . ?
C10 P3 C4 101.4(2) . . ?
C16 P3 Cu1 109.25(17) . . ?
C10 P3 Cu1 118.86(17) . . ?
C4 P3 Cu1 118.24(18) . . ?
C9 C4 C5 118.4(5) . . ?
C9 C4 P3 124.6(4) . . ?
C5 C4 P3 117.0(4) . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C4 C9 C8 122.5(5) . . ?
C4 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C15 118.3(5) . . ?
C11 C10 P3 119.6(4) . . ?
C15 C10 P3 122.1(4) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C21 C16 C17 118.9(5) . . ?
C21 C16 P3 123.7(4) . . ?
C17 C16 P3 117.2(4) . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.4(5) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 N22 C27 119.4(5) . . ?
C23 N22 Cu1 125.5(4) . . ?
C27 N22 Cu1 115.0(4) . . ?
N22 C23 C24 122.1(6) . . ?
N22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 118.7(6) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N22 C27 C26 121.1(6) . . ?
N22 C27 C28 116.4(5) . . ?
C26 C27 C28 122.4(5) . . ?
N29 C28 C33 120.7(5) . . ?
N29 C28 C27 114.6(5) . . ?
C33 C28 C27 124.7(5) . . ?
C30 N29 C28 117.6(5) . . ?
C30 N29 Cu1 127.3(4) . . ?
C28 N29 Cu1 115.0(4) . . ?
N29 C30 C31 125.7(5) . . ?
N29 C30 H30 117.1 . . ?
C31 C30 H30 117.1 . . ?
C32 C31 C30 115.3(5) . . ?
C32 C31 C34 123.2(5) . . ?
C30 C31 C34 121.4(5) . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C28 121.0(5) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C35 C34 C39 117.2(6) . . ?
C35 C34 C31 120.3(5) . . ?
C39 C34 C31 122.5(5) . . ?
C36 C35 C34 121.6(6) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.5(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.0(6) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 120.5(6) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 121.1(6) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
N62 Cu41 N69 78.55(19) . . ?
N62 Cu41 P43 120.78(14) . . ?
N69 Cu41 P43 113.23(13) . . ?
N62 Cu41 Cl42 115.88(13) . . ?
N69 Cu41 Cl42 109.54(13) . . ?
P43 Cu41 Cl42 113.37(6) . . ?
C44 P43 C56 103.8(2) . . ?
C44 P43 C50 101.9(2) . . ?
C56 P43 C50 103.0(2) . . ?
C44 P43 Cu41 109.97(16) . . ?
C56 P43 Cu41 117.05(18) . . ?
C50 P43 Cu41 119.13(17) . . ?
C49 C44 C45 118.3(5) . . ?
C49 C44 P43 116.9(4) . . ?
C45 C44 P43 124.6(4) . . ?
C46 C45 C44 121.4(6) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 119.9(6) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0(5) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 119.7(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C44 120.6(5) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
C55 C50 C51 119.3(5) . . ?
C55 C50 P43 118.6(4) . . ?
C51 C50 P43 122.1(4) . . ?
C52 C51 C50 120.0(5) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 119.8(5) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.6(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C50 119.9(5) . . ?
C54 C55 H55 120.1 . . ?
C50 C55 H55 120.1 . . ?
C57 C56 C61 118.5(5) . . ?
C57 C56 P43 123.4(4) . . ?
C61 C56 P43 118.1(4) . . ?
C58 C57 C56 120.6(6) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 120.3(6) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C60 120.3(6) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C61 C60 C59 119.3(6) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C56 120.9(5) . . ?
C60 C61 H61 119.6 . . ?
C56 C61 H61 119.6 . . ?
C63 N62 C67 117.2(5) . . ?
C63 N62 Cu41 127.1(4) . . ?
C67 N62 Cu41 115.8(4) . . ?
N62 C63 C64 123.9(6) . . ?
N62 C63 H63 118.1 . . ?
C64 C63 H63 118.1 . . ?
C65 C64 C63 118.2(6) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C64 C65 C66 119.9(6) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 118.1(5) . . ?
C65 C66 H66 120.9 . . ?
C67 C66 H66 120.9 . . ?
N62 C67 C66 122.6(5) . . ?
N62 C67 C68 115.1(5) . . ?
C66 C67 C68 122.3(5) . . ?
N69 C68 C73 121.2(5) . . ?
N69 C68 C67 115.6(5) . . ?
C73 C68 C67 123.1(5) . . ?
C70 N69 C68 119.3(5) . . ?
C70 N69 Cu41 125.7(4) . . ?
C68 N69 Cu41 114.9(4) . . ?
N69 C70 C71 122.4(5) . . ?
N69 C70 H70 118.8 . . ?
C71 C70 H70 118.8 . . ?
C72 C71 C70 118.8(5) . . ?
C72 C71 C74 122.4(5) . . ?
C70 C71 C74 118.8(5) . . ?
C71 C72 C73 119.0(5) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C68 C73 C72 119.3(5) . . ?
C68 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C79 C74 C75 119.4(6) . . ?
C79 C74 C71 120.8(5) . . ?
C75 C74 C71 119.8(5) . . ?
C76 C75 C74 120.3(6) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C77 C76 C75 119.6(6) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C78 C77 C76 119.8(6) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
C77 C78 C79 120.9(6) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
C74 C79 C78 119.8(6) . . ?
C74 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
N102 Cu81 N109 78.21(18) . . ?
N102 Cu81 P83 122.05(13) . . ?
N109 Cu81 P83 109.69(12) . . ?
N102 Cu81 Cl82 108.22(13) . . ?
N109 Cu81 Cl82 111.34(13) . . ?
P83 Cu81 Cl82 119.68(6) . . ?
C96 P83 C90 102.3(3) . . ?
C96 P83 C84 103.6(2) . . ?
C90 P83 C84 103.2(2) . . ?
C96 P83 Cu81 116.40(18) . . ?
C90 P83 Cu81 118.10(18) . . ?
C84 P83 Cu81 111.49(17) . . ?
C89 C84 C85 119.1(5) . . ?
C89 C84 P83 123.5(4) . . ?
C85 C84 P83 117.2(4) . . ?
C86 C85 C84 120.5(5) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C85 C86 C87 119.0(6) . . ?
C85 C86 H86 120.5 . . ?
C87 C86 H86 120.5 . . ?
C88 C87 C86 121.0(5) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C87 C88 C89 119.9(6) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C84 C89 C88 120.4(6) . . ?
C84 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
C91 C90 C95 118.8(5) . . ?
C91 C90 P83 118.0(4) . . ?
C95 C90 P83 123.3(4) . . ?
C90 C91 C92 120.1(6) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C93 C92 C91 121.0(6) . . ?
C93 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
C94 C93 C92 119.5(6) . . ?
C94 C93 H93 120.3 . . ?
C92 C93 H93 120.3 . . ?
C93 C94 C95 119.9(6) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C94 C95 C90 120.8(6) . . ?
C94 C95 H95 119.6 . . ?
C90 C95 H95 119.6 . . ?
C97 C96 C101 119.3(5) . . ?
C97 C96 P83 124.8(4) . . ?
C101 C96 P83 115.9(4) . . ?
C96 C97 C98 121.2(6) . . ?
C96 C97 H97 119.4 . . ?
C98 C97 H97 119.4 . . ?
C99 C98 C97 119.2(6) . . ?
C99 C98 H98 120.4 . . ?
C97 C98 H98 120.4 . . ?
C98 C99 C100 121.2(6) . . ?
C98 C99 H99 119.4 . . ?
C100 C99 H99 119.4 . . ?
C99 C100 C101 120.0(6) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 C96 119.1(6) . . ?
C100 C101 H101 120.5 . . ?
C96 C101 H101 120.5 . . ?
C103 N102 C107 116.2(5) . . ?
C103 N102 Cu81 127.4(4) . . ?
C107 N102 Cu81 116.1(4) . . ?
N102 C103 C104 124.6(6) . . ?
N102 C103 H103 117.7 . . ?
C104 C103 H103 117.7 . . ?
C103 C104 C105 117.8(6) . . ?
C103 C104 H104 121.1 . . ?
C105 C104 H104 121.1 . . ?
C106 C105 C104 119.1(6) . . ?
C106 C105 H105 120.5 . . ?
C104 C105 H105 120.5 . . ?
C105 C106 C107 119.2(5) . . ?
C105 C106 H106 120.4 . . ?
C107 C106 H106 120.4 . . ?
N102 C107 C106 123.1(5) . . ?
N102 C107 C108 114.6(5) . . ?
C106 C107 C108 122.3(5) . . ?
N109 C108 C113 121.4(5) . . ?
N109 C108 C107 115.2(5) . . ?
C113 C108 C107 123.4(5) . . ?
C110 N109 C108 119.5(5) . . ?
C110 N109 Cu81 124.7(4) . . ?
C108 N109 Cu81 115.4(4) . . ?
N109 C110 C111 123.0(5) . . ?
N109 C110 H110 118.5 . . ?
C111 C110 H110 118.5 . . ?
C110 C111 C112 117.1(5) . . ?
C110 C111 C114 119.6(5) . . ?
C112 C111 C114 123.3(5) . . ?
C113 C112 C111 120.1(5) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C108 C113 C112 119.0(6) . . ?
C108 C113 H113 120.5 . . ?
C112 C113 H113 120.5 . . ?
C119 C114 C115 119.4(6) . . ?
C119 C114 C111 120.0(6) . . ?
C115 C114 C111 120.6(6) . . ?
C114 C115 C116 120.9(6) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C117 C116 C115 118.6(6) . . ?
C117 C116 H116 120.7 . . ?
C115 C116 H116 120.7 . . ?
C118 C117 C116 120.5(6) . . ?
C118 C117 H117 119.8 . . ?
C116 C117 H117 119.8 . . ?
C117 C118 C119 120.5(6) . . ?
C117 C118 H118 119.8 . . ?
C119 C118 H118 119.8 . . ?
C114 C119 C118 120.0(6) . . ?
C114 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
N142 Cu21 N149 78.97(19) . . ?
N142 Cu21 P123 119.58(13) . . ?
N149 Cu21 P123 110.12(12) . . ?
N142 Cu21 Cl22 109.43(13) . . ?
N149 Cu21 Cl22 108.11(13) . . ?
P123 Cu21 Cl22 121.84(6) . . ?
C124 P123 C130 101.6(2) . . ?
C124 P123 C136 103.3(2) . . ?
C130 P123 C136 103.2(2) . . ?
C124 P123 Cu21 117.68(18) . . ?
C130 P123 Cu21 117.36(18) . . ?
C136 P123 Cu21 111.72(17) . . ?
C125 C124 C129 120.2(5) . . ?
C125 C124 P123 123.3(4) . . ?
C129 C124 P123 116.6(4) . . ?
C126 C125 C124 120.3(6) . . ?
C126 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
C125 C126 C127 119.0(6) . . ?
C125 C126 H126 120.5 . . ?
C127 C126 H126 120.5 . . ?
C128 C127 C126 121.2(6) . . ?
C128 C127 H127 119.4 . . ?
C126 C127 H127 119.4 . . ?
C127 C128 C129 120.6(6) . . ?
C127 C128 H128 119.7 . . ?
C129 C128 H128 119.7 . . ?
C128 C129 C124 118.7(5) . . ?
C128 C129 H129 120.6 . . ?
C124 C129 H129 120.6 . . ?
C135 C130 C131 117.7(5) . . ?
C135 C130 P123 124.5(4) . . ?
C131 C130 P123 117.8(4) . . ?
C132 C131 C130 120.9(6) . . ?
C132 C131 H131 119.5 . . ?
C130 C131 H131 119.5 . . ?
C133 C132 C131 120.9(6) . . ?
C133 C132 H132 119.5 . . ?
C131 C132 H132 119.5 . . ?
C132 C133 C134 119.4(6) . . ?
C132 C133 H133 120.3 . . ?
C134 C133 H133 120.3 . . ?
C133 C134 C135 120.2(6) . . ?
C133 C134 H134 119.9 . . ?
C135 C134 H134 119.9 . . ?
C130 C135 C134 120.9(5) . . ?
C130 C135 H135 119.5 . . ?
C134 C135 H135 119.5 . . ?
C137 C136 C141 117.7(5) . . ?
C137 C136 P123 124.0(4) . . ?
C141 C136 P123 118.1(4) . . ?
C136 C137 C138 121.4(6) . . ?
C136 C137 H137 119.3 . . ?
C138 C137 H137 119.3 . . ?
C139 C138 C137 119.7(6) . . ?
C139 C138 H138 120.2 . . ?
C137 C138 H138 120.2 . . ?
C140 C139 C138 119.9(5) . . ?
C140 C139 H139 120.1 . . ?
C138 C139 H139 120.1 . . ?
C139 C140 C141 119.9(6) . . ?
C139 C140 H140 120.0 . . ?
C141 C140 H140 120.0 . . ?
C140 C141 C136 121.4(5) . . ?
C140 C141 H141 119.3 . . ?
C136 C141 H141 119.3 . . ?
C143 N142 C147 119.3(5) . . ?
C143 N142 Cu21 125.9(4) . . ?
C147 N142 Cu21 114.7(4) . . ?
N142 C143 C144 122.4(6) . . ?
N142 C143 H143 118.8 . . ?
C144 C143 H143 118.8 . . ?
C143 C144 C145 118.2(6) . . ?
C143 C144 H144 120.9 . . ?
C145 C144 H144 120.9 . . ?
C146 C145 C144 119.5(6) . . ?
C146 C145 H145 120.2 . . ?
C144 C145 H145 120.2 . . ?
C145 C146 C147 119.8(6) . . ?
C145 C146 H146 120.1 . . ?
C147 C146 H146 120.1 . . ?
N142 C147 C146 120.8(6) . . ?
N142 C147 C148 115.5(5) . . ?
C146 C147 C148 123.7(5) . . ?
N149 C148 C153 120.2(5) . . ?
N149 C148 C147 115.8(5) . . ?
C153 C148 C147 124.0(5) . . ?
C150 N149 C148 117.8(5) . . ?
C150 N149 Cu21 126.9(4) . . ?
C148 N149 Cu21 114.6(4) . . ?
N149 C150 C151 125.5(6) . . ?
N149 C150 H150 117.3 . . ?
C151 C150 H150 117.3 . . ?
C152 C151 C150 116.0(5) . . ?
C152 C151 C154 122.8(5) . . ?
C150 C151 C154 121.2(6) . . ?
C153 C152 C151 119.8(5) . . ?
C153 C152 H152 120.1 . . ?
C151 C152 H152 120.1 . . ?
C152 C153 C148 120.7(6) . . ?
C152 C153 H153 119.7 . . ?
C148 C153 H153 119.7 . . ?
C155 C154 C159 118.6(6) . . ?
C155 C154 C151 121.0(6) . . ?
C159 C154 C151 120.4(6) . . ?
C154 C155 C156 120.1(6) . . ?
C154 C155 H155 119.9 . . ?
C156 C155 H155 119.9 . . ?
C155 C156 C157 121.6(7) . . ?
C155 C156 H156 119.2 . . ?
C157 C156 H156 119.2 . . ?
C158 C157 C156 118.5(7) . . ?
C158 C157 H157 120.8 . . ?
C156 C157 H157 120.8 . . ?
C159 C158 C157 120.7(6) . . ?
C159 C158 H158 119.7 . . ?
C157 C158 H158 119.7 . . ?
C158 C159 C154 120.6(7) . . ?
C158 C159 H159 119.7 . . ?
C154 C159 H159 119.7 . . ?

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
C16 P3 C4 C9 -75.9(5) . . . . ?
C10 P3 C4 C9 30.4(6) . . . . ?
Cu1 P3 C4 C9 162.3(4) . . . . ?
C16 P3 C4 C5 105.5(5) . . . . ?
C10 P3 C4 C5 -148.2(4) . . . . ?
Cu1 P3 C4 C5 -16.3(5) . . . . ?
C9 C4 C5 C6 -0.7(9) . . . . ?
P3 C4 C5 C6 178.0(5) . . . . ?
C4 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C8 1.1(10) . . . . ?
C6 C7 C8 C9 -0.5(9) . . . . ?
C5 C4 C9 C8 1.2(9) . . . . ?
P3 C4 C9 C8 -177.3(5) . . . . ?
C7 C8 C9 C4 -0.6(9) . . . . ?
C16 P3 C10 C11 -156.5(4) . . . . ?
C4 P3 C10 C11 95.5(5) . . . . ?
Cu1 P3 C10 C11 -36.0(5) . . . . ?
C16 P3 C10 C15 25.1(5) . . . . ?
C4 P3 C10 C15 -82.8(5) . . . . ?
Cu1 P3 C10 C15 145.7(4) . . . . ?
C15 C10 C11 C12 0.6(8) . . . . ?
P3 C10 C11 C12 -177.8(5) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C13 C14 C15 C10 0.6(9) . . . . ?
C11 C10 C15 C14 -0.7(8) . . . . ?
P3 C10 C15 C14 177.6(4) . . . . ?
C10 P3 C16 C21 -116.3(5) . . . . ?
C4 P3 C16 C21 -10.8(5) . . . . ?
Cu1 P3 C16 C21 116.7(4) . . . . ?
C10 P3 C16 C17 68.3(4) . . . . ?
C4 P3 C16 C17 173.8(4) . . . . ?
Cu1 P3 C16 C17 -58.7(4) . . . . ?
C21 C16 C17 C18 1.0(8) . . . . ?
P3 C16 C17 C18 176.6(4) . . . . ?
C16 C17 C18 C19 -1.1(8) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C19 C20 C21 1.6(8) . . . . ?
C17 C16 C21 C20 0.5(8) . . . . ?
P3 C16 C21 C20 -174.8(4) . . . . ?
C19 C20 C21 C16 -1.8(8) . . . . ?
C27 N22 C23 C24 0.2(8) . . . . ?
Cu1 N22 C23 C24 -177.0(4) . . . . ?
N22 C23 C24 C25 1.5(9) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C24 C25 C26 C27 -1.6(8) . . . . ?
C23 N22 C27 C26 -2.6(8) . . . . ?
Cu1 N22 C27 C26 174.8(4) . . . . ?
C23 N22 C27 C28 179.3(4) . . . . ?
Cu1 N22 C27 C28 -3.2(6) . . . . ?
C25 C26 C27 N22 3.4(8) . . . . ?
C25 C26 C27 C28 -178.7(5) . . . . ?
N22 C27 C28 N29 2.9(6) . . . . ?
C26 C27 C28 N29 -175.1(5) . . . . ?
N22 C27 C28 C33 -175.7(5) . . . . ?
C26 C27 C28 C33 6.3(8) . . . . ?
C33 C28 N29 C30 0.7(7) . . . . ?
C27 C28 N29 C30 -178.0(4) . . . . ?
C33 C28 N29 Cu1 177.5(4) . . . . ?
C27 C28 N29 Cu1 -1.2(5) . . . . ?
C28 N29 C30 C31 -0.2(8) . . . . ?
Cu1 N29 C30 C31 -176.6(4) . . . . ?
N29 C30 C31 C32 -0.2(8) . . . . ?
N29 C30 C31 C34 177.4(5) . . . . ?
C30 C31 C32 C33 0.1(7) . . . . ?
C34 C31 C32 C33 -177.5(5) . . . . ?
C31 C32 C33 C28 0.3(8) . . . . ?
N29 C28 C33 C32 -0.7(8) . . . . ?
C27 C28 C33 C32 177.8(5) . . . . ?
C32 C31 C34 C35 142.6(6) . . . . ?
C30 C31 C34 C35 -34.8(8) . . . . ?
C32 C31 C34 C39 -39.6(8) . . . . ?
C30 C31 C34 C39 143.0(5) . . . . ?
C39 C34 C35 C36 0.3(9) . . . . ?
C31 C34 C35 C36 178.2(5) . . . . ?
C34 C35 C36 C37 -0.9(9) . . . . ?
C35 C36 C37 C38 1.1(9) . . . . ?
C36 C37 C38 C39 -0.7(9) . . . . ?
C37 C38 C39 C34 0.0(8) . . . . ?
C35 C34 C39 C38 0.2(8) . . . . ?
C31 C34 C39 C38 -177.7(5) . . . . ?
C56 P43 C44 C49 -175.0(4) . . . . ?
C50 P43 C44 C49 -68.3(4) . . . . ?
Cu41 P43 C44 C49 59.0(4) . . . . ?
C56 P43 C44 C45 9.8(5) . . . . ?
C50 P43 C44 C45 116.5(5) . . . . ?
Cu41 P43 C44 C45 -116.2(4) . . . . ?
C49 C44 C45 C46 0.6(8) . . . . ?
P43 C44 C45 C46 175.7(4) . . . . ?
C44 C45 C46 C47 0.6(8) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C46 C47 C48 C49 0.3(8) . . . . ?
C47 C48 C49 C44 0.9(8) . . . . ?
C45 C44 C49 C48 -1.3(8) . . . . ?
P43 C44 C49 C48 -176.8(4) . . . . ?
C44 P43 C50 C55 155.3(4) . . . . ?
C56 P43 C50 C55 -97.3(5) . . . . ?
Cu41 P43 C50 C55 34.2(5) . . . . ?
C44 P43 C50 C51 -27.3(5) . . . . ?
C56 P43 C50 C51 80.1(5) . . . . ?
Cu41 P43 C50 C51 -148.4(4) . . . . ?
C55 C50 C51 C52 0.1(8) . . . . ?
P43 C50 C51 C52 -177.4(4) . . . . ?
C50 C51 C52 C53 0.9(9) . . . . ?
C51 C52 C53 C54 -1.4(9) . . . . ?
C52 C53 C54 C55 1.0(10) . . . . ?
C53 C54 C55 C50 -0.1(10) . . . . ?
C51 C50 C55 C54 -0.5(8) . . . . ?
P43 C50 C55 C54 177.1(5) . . . . ?
C44 P43 C56 C57 77.9(5) . . . . ?
C50 P43 C56 C57 -28.0(6) . . . . ?
Cu41 P43 C56 C57 -160.7(4) . . . . ?
C44 P43 C56 C61 -102.6(5) . . . . ?
C50 P43 C56 C61 151.5(5) . . . . ?
Cu41 P43 C56 C61 18.8(5) . . . . ?
C61 C56 C57 C58 -0.8(9) . . . . ?
P43 C56 C57 C58 178.7(5) . . . . ?
C56 C57 C58 C59 -0.1(10) . . . . ?
C57 C58 C59 C60 0.7(10) . . . . ?
C58 C59 C60 C61 -0.3(10) . . . . ?
C59 C60 C61 C56 -0.7(10) . . . . ?
C57 C56 C61 C60 1.2(9) . . . . ?
P43 C56 C61 C60 -178.3(5) . . . . ?
C67 N62 C63 C64 -0.3(8) . . . . ?
Cu41 N62 C63 C64 178.9(4) . . . . ?
N62 C63 C64 C65 -2.0(9) . . . . ?
C63 C64 C65 C66 2.8(8) . . . . ?
C64 C65 C66 C67 -1.6(8) . . . . ?
C63 N62 C67 C66 1.6(8) . . . . ?
Cu41 N62 C67 C66 -177.6(4) . . . . ?
C63 N62 C67 C68 -177.9(5) . . . . ?
Cu41 N62 C67 C68 2.8(6) . . . . ?
C65 C66 C67 N62 -0.7(8) . . . . ?
C65 C66 C67 C68 178.8(5) . . . . ?
N62 C67 C68 N69 -3.1(7) . . . . ?
C66 C67 C68 N69 177.3(5) . . . . ?
N62 C67 C68 C73 175.2(5) . . . . ?
C66 C67 C68 C73 -4.4(8) . . . . ?
C73 C68 N69 C70 1.4(8) . . . . ?
C67 C68 N69 C70 179.7(4) . . . . ?
C73 C68 N69 Cu41 -176.5(4) . . . . ?
C67 C68 N69 Cu41 1.8(6) . . . . ?
C68 N69 C70 C71 -2.3(8) . . . . ?
Cu41 N69 C70 C71 175.4(4) . . . . ?
N69 C70 C71 C72 2.2(8) . . . . ?
N69 C70 C71 C74 -177.0(5) . . . . ?
C70 C71 C72 C73 -1.2(8) . . . . ?
C74 C71 C72 C73 177.9(5) . . . . ?
N69 C68 C73 C72 -0.5(8) . . . . ?
C67 C68 C73 C72 -178.7(5) . . . . ?
C71 C72 C73 C68 0.4(8) . . . . ?
C72 C71 C74 C79 38.7(7) . . . . ?
C70 C71 C74 C79 -142.1(5) . . . . ?
C72 C71 C74 C75 -141.3(6) . . . . ?
C70 C71 C74 C75 37.9(7) . . . . ?
C79 C74 C75 C76 0.0(9) . . . . ?
C71 C74 C75 C76 180.0(5) . . . . ?
C74 C75 C76 C77 -0.8(9) . . . . ?
C75 C76 C77 C78 2.2(9) . . . . ?
C76 C77 C78 C79 -2.7(9) . . . . ?
C75 C74 C79 C78 -0.5(8) . . . . ?
C71 C74 C79 C78 179.5(5) . . . . ?
C77 C78 C79 C74 1.9(9) . . . . ?
C96 P83 C84 C89 -104.4(5) . . . . ?
C90 P83 C84 C89 2.0(5) . . . . ?
Cu81 P83 C84 C89 129.7(4) . . . . ?
C96 P83 C84 C85 80.3(4) . . . . ?
C90 P83 C84 C85 -173.3(4) . . . . ?
Cu81 P83 C84 C85 -45.6(4) . . . . ?
C89 C84 C85 C86 0.2(8) . . . . ?
P83 C84 C85 C86 175.7(4) . . . . ?
C84 C85 C86 C87 -1.0(8) . . . . ?
C85 C86 C87 C88 1.2(9) . . . . ?
C86 C87 C88 C89 -0.5(9) . . . . ?
C85 C84 C89 C88 0.5(8) . . . . ?
P83 C84 C89 C88 -174.7(5) . . . . ?
C87 C88 C89 C84 -0.3(9) . . . . ?
C96 P83 C90 C91 -156.6(4) . . . . ?
C84 P83 C90 C91 96.1(5) . . . . ?
Cu81 P83 C90 C91 -27.3(5) . . . . ?
C96 P83 C90 C95 23.7(5) . . . . ?
C84 P83 C90 C95 -83.6(5) . . . . ?
Cu81 P83 C90 C95 152.9(4) . . . . ?
C95 C90 C91 C92 1.2(8) . . . . ?
P83 C90 C91 C92 -178.5(4) . . . . ?
C90 C91 C92 C93 -2.5(9) . . . . ?
C91 C92 C93 C94 1.9(10) . . . . ?
C92 C93 C94 C95 -0.2(10) . . . . ?
C93 C94 C95 C90 -1.1(9) . . . . ?
C91 C90 C95 C94 0.5(9) . . . . ?
P83 C90 C95 C94 -179.7(5) . . . . ?
C90 P83 C96 C97 -91.7(5) . . . . ?
C84 P83 C96 C97 15.3(5) . . . . ?
Cu81 P83 C96 C97 138.0(4) . . . . ?
C90 P83 C96 C101 87.2(5) . . . . ?
C84 P83 C96 C101 -165.8(4) . . . . ?
Cu81 P83 C96 C101 -43.1(5) . . . . ?
C101 C96 C97 C98 1.1(8) . . . . ?
P83 C96 C97 C98 180.0(4) . . . . ?
C96 C97 C98 C99 -2.3(9) . . . . ?
C97 C98 C99 C100 2.4(9) . . . . ?
C98 C99 C100 C101 -1.3(9) . . . . ?
C99 C100 C101 C96 0.1(9) . . . . ?
C97 C96 C101 C100 0.0(8) . . . . ?
P83 C96 C101 C100 -179.0(5) . . . . ?
C107 N102 C103 C104 1.1(8) . . . . ?
Cu81 N102 C103 C104 174.1(4) . . . . ?
N102 C103 C104 C105 -1.7(9) . . . . ?
C103 C104 C105 C106 0.8(8) . . . . ?
C104 C105 C106 C107 0.5(8) . . . . ?
C103 N102 C107 C106 0.3(8) . . . . ?
Cu81 N102 C107 C106 -173.5(4) . . . . ?
C103 N102 C107 C108 179.3(5) . . . . ?
Cu81 N102 C107 C108 5.5(6) . . . . ?
C105 C106 C107 N102 -1.1(8) . . . . ?
C105 C106 C107 C108 180.0(5) . . . . ?
N102 C107 C108 N109 -7.8(7) . . . . ?
C106 C107 C108 N109 171.3(5) . . . . ?
N102 C107 C108 C113 171.2(5) . . . . ?
C106 C107 C108 C113 -9.7(8) . . . . ?
C113 C108 N109 C110 -0.2(8) . . . . ?
C107 C108 N109 C110 178.9(5) . . . . ?
C113 C108 N109 Cu81 -172.8(4) . . . . ?
C107 C108 N109 Cu81 6.2(6) . . . . ?
C108 N109 C110 C111 -0.8(8) . . . . ?
Cu81 N109 C110 C111 171.2(4) . . . . ?
N109 C110 C111 C112 1.5(8) . . . . ?
N109 C110 C111 C114 -179.8(5) . . . . ?
C110 C111 C112 C113 -1.4(8) . . . . ?
C114 C111 C112 C113 179.9(5) . . . . ?
N109 C108 C113 C112 0.2(8) . . . . ?
C107 C108 C113 C112 -178.7(5) . . . . ?
C111 C112 C113 C108 0.6(9) . . . . ?
C110 C111 C114 C119 -143.6(6) . . . . ?
C112 C111 C114 C119 35.1(8) . . . . ?
C110 C111 C114 C115 34.6(8) . . . . ?
C112 C111 C114 C115 -146.8(6) . . . . ?
C119 C114 C115 C116 0.7(9) . . . . ?
C111 C114 C115 C116 -177.5(5) . . . . ?
C114 C115 C116 C117 -1.9(9) . . . . ?
C115 C116 C117 C118 2.3(9) . . . . ?
C116 C117 C118 C119 -1.6(9) . . . . ?
C115 C114 C119 C118 0.0(8) . . . . ?
C111 C114 C119 C118 178.2(5) . . . . ?
C117 C118 C119 C114 0.4(9) . . . . ?
C130 P123 C124 C125 24.0(5) . . . . ?
C136 P123 C124 C125 -82.8(5) . . . . ?
Cu21 P123 C124 C125 153.6(4) . . . . ?
C130 P123 C124 C129 -155.4(4) . . . . ?
C136 P123 C124 C129 97.9(4) . . . . ?
Cu21 P123 C124 C129 -25.8(5) . . . . ?
C129 C124 C125 C126 -0.8(8) . . . . ?
P123 C124 C125 C126 179.8(4) . . . . ?
C124 C125 C126 C127 0.5(9) . . . . ?
C125 C126 C127 C128 -0.4(9) . . . . ?
C126 C127 C128 C129 0.5(10) . . . . ?
C127 C128 C129 C124 -0.8(9) . . . . ?
C125 C124 C129 C128 1.0(8) . . . . ?
P123 C124 C129 C128 -179.7(4) . . . . ?
C124 P123 C130 C135 -92.1(5) . . . . ?
C136 P123 C130 C135 14.7(5) . . . . ?
Cu21 P123 C130 C135 138.1(4) . . . . ?
C124 P123 C130 C131 88.4(5) . . . . ?
C136 P123 C130 C131 -164.7(4) . . . . ?
Cu21 P123 C130 C131 -41.4(5) . . . . ?
C135 C130 C131 C132 0.8(8) . . . . ?
P123 C130 C131 C132 -179.7(5) . . . . ?
C130 C131 C132 C133 -1.0(9) . . . . ?
C131 C132 C133 C134 1.4(9) . . . . ?
C132 C133 C134 C135 -1.6(9) . . . . ?
C131 C130 C135 C134 -1.0(8) . . . . ?
P123 C130 C135 C134 179.5(4) . . . . ?
C133 C134 C135 C130 1.5(9) . . . . ?
C124 P123 C136 C137 3.1(5) . . . . ?
C130 P123 C136 C137 -102.4(5) . . . . ?
Cu21 P123 C136 C137 130.5(4) . . . . ?
C124 P123 C136 C141 -172.7(4) . . . . ?
C130 P123 C136 C141 81.8(5) . . . . ?
Cu21 P123 C136 C141 -45.2(5) . . . . ?
C141 C136 C137 C138 0.9(8) . . . . ?
P123 C136 C137 C138 -174.8(5) . . . . ?
C136 C137 C138 C139 -1.0(9) . . . . ?
C137 C138 C139 C140 -0.1(9) . . . . ?
C138 C139 C140 C141 1.2(9) . . . . ?
C139 C140 C141 C136 -1.3(9) . . . . ?
C137 C136 C141 C140 0.2(8) . . . . ?
P123 C136 C141 C140 176.2(4) . . . . ?
C147 N142 C143 C144 0.1(8) . . . . ?
Cu21 N142 C143 C144 175.8(4) . . . . ?
N142 C143 C144 C145 -1.3(8) . . . . ?
C143 C144 C145 C146 1.1(8) . . . . ?
C144 C145 C146 C147 0.2(8) . . . . ?
C143 N142 C147 C146 1.3(8) . . . . ?
Cu21 N142 C147 C146 -174.9(4) . . . . ?
C143 N142 C147 C148 -179.6(4) . . . . ?
Cu21 N142 C147 C148 4.2(6) . . . . ?
C145 C146 C147 N142 -1.4(8) . . . . ?
C145 C146 C147 C148 179.6(5) . . . . ?
N142 C147 C148 N149 -7.5(7) . . . . ?
C146 C147 C148 N149 171.6(5) . . . . ?
N142 C147 C148 C153 171.5(5) . . . . ?
C146 C147 C148 C153 -9.5(8) . . . . ?
C153 C148 N149 C150 -1.0(7) . . . . ?
C147 C148 N149 C150 178.0(4) . . . . ?
C153 C148 N149 Cu21 -172.0(4) . . . . ?
C147 C148 N149 Cu21 7.0(5) . . . . ?
C148 N149 C150 C151 0.5(8) . . . . ?
Cu21 N149 C150 C151 170.4(4) . . . . ?
N149 C150 C151 C152 -0.9(8) . . . . ?
N149 C150 C151 C154 -178.9(5) . . . . ?
C150 C151 C152 C153 1.9(8) . . . . ?
C154 C151 C152 C153 179.8(5) . . . . ?
C151 C152 C153 C148 -2.4(9) . . . . ?
N149 C148 C153 C152 2.0(8) . . . . ?
C147 C148 C153 C152 -177.0(5) . . . . ?
C152 C151 C154 C155 -143.9(6) . . . . ?
C150 C151 C154 C155 34.0(8) . . . . ?
C152 C151 C154 C159 39.0(8) . . . . ?
C150 C151 C154 C159 -143.1(6) . . . . ?
C159 C154 C155 C156 0.1(9) . . . . ?
C151 C154 C155 C156 -177.1(5) . . . . ?
C154 C155 C156 C157 0.2(10) . . . . ?
C155 C156 C157 C158 -1.2(10) . . . . ?
C156 C157 C158 C159 2.0(10) . . . . ?
C157 C158 C159 C154 -1.7(9) . . . . ?
C155 C154 C159 C158 0.6(9) . . . . ?
C151 C154 C159 C158 177.8(5) . . . . ?

_refine_diff_density_max         0.920
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1452073'
_audit_update_record             
;
2016-02-07 deposited with the CCDC.
2016-05-06 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         'C34 H27 Br Cu N2 P'
_chemical_formula_sum            'C34 H27 Br Cu N2 P'
_chemical_formula_weight         637.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   9.5272(3)
_cell_length_b                   18.5794(6)
_cell_length_c                   32.0159(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5667.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.9080
_cell_measurement_theta_max      25.4130

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.264
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_T_min  0.88851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?




_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, ΔΦ 1.5° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32759
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.907
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5112
_reflns_number_gt                3975
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;








_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)+(0.0263P)²+5.9456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5112
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Cu1 Cu 0.13610(4) 1.02034(2) 0.58853(2) 0.01969(11) Uani 1 1 d . . . . .
Br2 Br -0.08310(3) 1.08787(2) 0.58406(2) 0.02428(10) Uani 1 1 d . . . . .
P3 P 0.11237(9) 0.90829(5) 0.61007(3) 0.01846(19) Uani 1 1 d . . . . .
C4 C -0.0683(3) 0.87723(17) 0.61825(10) 0.0187(7) Uani 1 1 d . . . . .
C5 C -0.1583(3) 0.92335(19) 0.63957(11) 0.0234(8) Uani 1 1 d . . . . .
H5 H -0.1254 0.9691 0.6484 0.028 Uiso 1 1 calc R U . . .
C6 C -0.2952(4) 0.9032(2) 0.64800(11) 0.0275(8) Uani 1 1 d . . . . .
H6 H -0.3554 0.9350 0.6628 0.033 Uiso 1 1 calc R U . . .
C7 C -0.3453(4) 0.8364(2) 0.63490(12) 0.0309(9) Uani 1 1 d . . . . .
H7 H -0.4392 0.8225 0.6408 0.037 Uiso 1 1 calc R U . . .
C8 C -0.2572(4) 0.7908(2) 0.61338(12) 0.0321(9) Uani 1 1 d . . . . .
H8 H -0.2909 0.7454 0.6042 0.039 Uiso 1 1 calc R U . . .
C9 C -0.1190(4) 0.81077(19) 0.60500(12) 0.0274(8) Uani 1 1 d . . . . .
H9 H -0.0591 0.7789 0.5902 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1864(3) 0.83969(17) 0.57562(11) 0.0206(8) Uani 1 1 d . . . . .
C11 C 0.1535(3) 0.84360(18) 0.53329(11) 0.0244(8) Uani 1 1 d . . . . .
H11 H 0.0957 0.8817 0.5235 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2039(4) 0.79275(19) 0.50522(12) 0.0292(9) Uani 1 1 d . . . . .
H12 H 0.1785 0.7953 0.4766 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2918(4) 0.73816(19) 0.51931(12) 0.0317(9) Uani 1 1 d . . . . .
H13 H 0.3275 0.7036 0.5002 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3270(4) 0.73433(19) 0.56105(13) 0.0325(9) Uani 1 1 d . . . . .
H14 H 0.3883 0.6974 0.5705 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2739(3) 0.78391(18) 0.58954(12) 0.0261(8) Uani 1 1 d . . . . .
H15 H 0.2969 0.7800 0.6183 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1915(3) 0.89031(17) 0.66143(11) 0.0206(7) Uani 1 1 d . . . . .
C17 C 0.1252(4) 0.8503(2) 0.69254(12) 0.0301(9) Uani 1 1 d . . . . .
H17 H 0.0396 0.8262 0.6865 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1830(4) 0.8452(2) 0.73224(12) 0.0362(10) Uani 1 1 d . . . . .
H18 H 0.1357 0.8188 0.7534 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3101(4) 0.8786(2) 0.74110(12) 0.0336(9) Uani 1 1 d . . . . .
H19 H 0.3488 0.8759 0.7684 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3794(4) 0.9157(2) 0.71020(12) 0.0305(9) Uani 1 1 d . . . . .
H20 H 0.4677 0.9373 0.7160 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3216(3) 0.92177(18) 0.67065(11) 0.0253(8) Uani 1 1 d . . . . .
H21 H 0.3706 0.9475 0.6496 0.030 Uiso 1 1 calc R U . . .
N22 N 0.2595(3) 1.04513(14) 0.53670(9) 0.0191(6) Uani 1 1 d . . . . .
C23 C 0.2300(4) 1.03241(18) 0.49647(11) 0.0239(8) Uani 1 1 d . . . . .
H23 H 0.1447 1.0084 0.4900 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3167(4) 1.05232(19) 0.46401(12) 0.0274(8) Uani 1 1 d . . . . .
H24 H 0.2917 1.0422 0.4359 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4411(4) 1.08747(19) 0.47324(11) 0.0300(9) Uani 1 1 d . . . . .
H25 H 0.5031 1.1020 0.4516 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4730(4) 1.10087(18) 0.51448(12) 0.0259(8) Uani 1 1 d . . . . .
H26 H 0.5580 1.1248 0.5215 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3810(3) 1.07939(16) 0.54584(11) 0.0198(7) Uani 1 1 d . . . . .
C28 C 0.4070(3) 1.09357(17) 0.59066(11) 0.0197(7) Uani 1 1 d . . . . .
N29 N 0.2968(3) 1.08193(14) 0.61658(9) 0.0195(6) Uani 1 1 d . . . . .
C30 C 0.3131(4) 1.09673(17) 0.65735(11) 0.0243(8) Uani 1 1 d . . . . .
H30 H 0.2348 1.0894 0.6752 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4372(4) 1.12216(18) 0.67528(11) 0.0229(8) Uani 1 1 d . . . . .
C32 C 0.5503(4) 1.1318(2) 0.64803(12) 0.0289(9) Uani 1 1 d . . . . .
H32 H 0.6381 1.1480 0.6585 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5348(4) 1.11786(19) 0.60603(12) 0.0264(8) Uani 1 1 d . . . . .
H33 H 0.6116 1.1249 0.5876 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4492(4) 1.13512(18) 0.72099(12) 0.0261(8) Uani 1 1 d . . . . .
C35 C 0.3707(4) 1.09511(19) 0.74962(12) 0.0316(9) Uani 1 1 d . . . . .
H35 H 0.3073 1.0595 0.7398 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3841(4) 1.1068(2) 0.79226(13) 0.0366(10) Uani 1 1 d . . . . .
H36 H 0.3299 1.0791 0.8113 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4760(4) 1.1587(2) 0.80730(13) 0.0387(10) Uani 1 1 d . . . . .
H37 H 0.4851 1.1665 0.8365 0.046 Uiso 1 1 calc R U . . .
C38 C 0.5546(4) 1.1990(2) 0.77929(13) 0.0376(10) Uani 1 1 d . . . . .
H38 H 0.6170 1.2350 0.7893 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5420(4) 1.1869(2) 0.73660(12) 0.0327(9) Uani 1 1 d . . . . .
H39 H 0.5974 1.2143 0.7177 0.039 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
Cu1 N22 2.085(3) . ?
Cu1 N29 2.112(3) . ?
Cu1 P3 2.2046(9) . ?
Cu1 Br2 2.4405(5) . ?
P3 C10 1.827(3) . ?
P3 C4 1.835(3) . ?
P3 C16 1.839(3) . ?
C4 C9 1.392(5) . ?
C4 C5 1.391(5) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.393(5) . ?
C10 C15 1.403(5) . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.394(5) . ?
C16 C21 1.402(5) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N22 C23 1.339(4) . ?
N22 C27 1.353(4) . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.480(5) . ?
C28 N29 1.356(4) . ?
C28 C33 1.388(5) . ?
N29 C30 1.343(4) . ?
C30 C31 1.397(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(5) . ?
C31 C34 1.488(5) . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.397(5) . ?
C34 C39 1.399(5) . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

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
N22 Cu1 N29 79.05(11) . . ?
N22 Cu1 P3 121.02(8) . . ?
N29 Cu1 P3 116.94(8) . . ?
N22 Cu1 Br2 108.79(7) . . ?
N29 Cu1 Br2 111.51(7) . . ?
P3 Cu1 Br2 114.59(3) . . ?
C10 P3 C4 103.23(15) . . ?
C10 P3 C16 104.76(15) . . ?
C4 P3 C16 101.52(15) . . ?
C10 P3 Cu1 115.48(11) . . ?
C4 P3 Cu1 115.97(11) . . ?
C16 P3 Cu1 114.15(11) . . ?
C9 C4 C5 118.9(3) . . ?
C9 C4 P3 124.1(3) . . ?
C5 C4 P3 117.0(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 120.3(3) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C15 118.8(3) . . ?
C11 C10 P3 117.7(2) . . ?
C15 C10 P3 123.6(3) . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C17 C16 C21 118.2(3) . . ?
C17 C16 P3 123.4(3) . . ?
C21 C16 P3 118.3(3) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 N22 C27 118.1(3) . . ?
C23 N22 Cu1 127.5(2) . . ?
C27 N22 Cu1 114.5(2) . . ?
N22 C23 C24 123.5(3) . . ?
N22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
N22 C27 C26 121.2(3) . . ?
N22 C27 C28 115.9(3) . . ?
C26 C27 C28 122.9(3) . . ?
N29 C28 C33 120.9(3) . . ?
N29 C28 C27 115.8(3) . . ?
C33 C28 C27 123.3(3) . . ?
C30 N29 C28 118.2(3) . . ?
C30 N29 Cu1 127.4(2) . . ?
C28 N29 Cu1 112.8(2) . . ?
N29 C30 C31 124.5(3) . . ?
N29 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
C30 C31 C32 116.1(3) . . ?
C30 C31 C34 121.6(3) . . ?
C32 C31 C34 122.2(3) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C35 C34 C39 118.0(4) . . ?
C35 C34 C31 121.2(3) . . ?
C39 C34 C31 120.8(3) . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 121.1(4) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?

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
C10 P3 C4 C9 8.3(3) . . . . ?
C16 P3 C4 C9 -100.0(3) . . . . ?
Cu1 P3 C4 C9 135.7(3) . . . . ?
C10 P3 C4 C5 -172.5(3) . . . . ?
C16 P3 C4 C5 79.1(3) . . . . ?
Cu1 P3 C4 C5 -45.2(3) . . . . ?
C9 C4 C5 C6 0.9(5) . . . . ?
P3 C4 C5 C6 -178.3(3) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C5 C4 C9 C8 -0.6(5) . . . . ?
P3 C4 C9 C8 178.5(3) . . . . ?
C7 C8 C9 C4 -0.1(6) . . . . ?
C4 P3 C10 C11 79.2(3) . . . . ?
C16 P3 C10 C11 -174.9(3) . . . . ?
Cu1 P3 C10 C11 -48.5(3) . . . . ?
C4 P3 C10 C15 -100.9(3) . . . . ?
C16 P3 C10 C15 5.0(3) . . . . ?
Cu1 P3 C10 C15 131.5(3) . . . . ?
C15 C10 C11 C12 1.1(5) . . . . ?
P3 C10 C11 C12 -179.0(3) . . . . ?
C10 C11 C12 C13 -1.8(5) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C10 -1.7(5) . . . . ?
C11 C10 C15 C14 0.6(5) . . . . ?
P3 C10 C15 C14 -179.3(3) . . . . ?
C10 P3 C16 C17 -96.7(3) . . . . ?
C4 P3 C16 C17 10.5(3) . . . . ?
Cu1 P3 C16 C17 136.0(3) . . . . ?
C10 P3 C16 C21 87.0(3) . . . . ?
C4 P3 C16 C21 -165.8(3) . . . . ?
Cu1 P3 C16 C21 -40.3(3) . . . . ?
C21 C16 C17 C18 3.5(5) . . . . ?
P3 C16 C17 C18 -172.8(3) . . . . ?
C16 C17 C18 C19 -1.6(6) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C17 C16 C21 C20 -2.7(5) . . . . ?
P3 C16 C21 C20 173.8(3) . . . . ?
C27 N22 C23 C24 0.0(5) . . . . ?
Cu1 N22 C23 C24 178.4(3) . . . . ?
N22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C23 N22 C27 C26 0.0(4) . . . . ?
Cu1 N22 C27 C26 -178.6(2) . . . . ?
C23 N22 C27 C28 178.7(3) . . . . ?
Cu1 N22 C27 C28 0.1(3) . . . . ?
C25 C26 C27 N22 0.1(5) . . . . ?
C25 C26 C27 C28 -178.5(3) . . . . ?
N22 C27 C28 N29 -10.8(4) . . . . ?
C26 C27 C28 N29 167.9(3) . . . . ?
N22 C27 C28 C33 169.7(3) . . . . ?
C26 C27 C28 C33 -11.6(5) . . . . ?
C33 C28 N29 C30 2.1(5) . . . . ?
C27 C28 N29 C30 -177.4(3) . . . . ?
C33 C28 N29 Cu1 -164.8(3) . . . . ?
C27 C28 N29 Cu1 15.7(3) . . . . ?
C28 N29 C30 C31 -1.3(5) . . . . ?
Cu1 N29 C30 C31 163.5(3) . . . . ?
N29 C30 C31 C32 -0.4(5) . . . . ?
N29 C30 C31 C34 -177.9(3) . . . . ?
C30 C31 C32 C33 1.4(5) . . . . ?
C34 C31 C32 C33 178.8(3) . . . . ?
C31 C32 C33 C28 -0.6(5) . . . . ?
N29 C28 C33 C32 -1.2(5) . . . . ?
C27 C28 C33 C32 178.2(3) . . . . ?
C30 C31 C34 C35 29.3(5) . . . . ?
C32 C31 C34 C35 -148.0(4) . . . . ?
C30 C31 C34 C39 -152.0(3) . . . . ?
C32 C31 C34 C39 30.6(5) . . . . ?
C39 C34 C35 C36 0.3(5) . . . . ?
C31 C34 C35 C36 179.1(3) . . . . ?
C34 C35 C36 C37 0.0(6) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C36 C37 C38 C39 -0.7(6) . . . . ?
C37 C38 C39 C34 1.0(6) . . . . ?
C35 C34 C39 C38 -0.9(5) . . . . ?
C31 C34 C39 C38 -179.6(3) . . . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.082

