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

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

data_CuCl2PPh3_2Mepyz_4_oh0030-a
_database_code_depnum_ccdc_archive 'CCDC 1519417'
_audit_update_record             
;
2016-11-27 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C41 H36 Cl Cu N2 P2'
_chemical_formula_moiety         'C41 H36 Cl Cu N2 P2'
_chemical_formula_weight         717.70
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.7116(13)
_cell_length_b                   37.383(5)
_cell_length_c                   10.8691(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.945(4)
_cell_angle_gamma                90.0000
_cell_volume                     3548.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6149
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488.00
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.850

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            36563
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8006
_reflns_number_gt                5049
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1145
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8006
_refine_ls_number_parameters     424
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0408P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19546(4) 0.132668(10) 0.48577(4) 0.02841(12) Uani 1.0 4 d . . .
Cl1 Cl 0.00863(10) 0.13785(2) 0.26237(8) 0.0427(3) Uani 1.0 4 d . . .
P1 P 0.32027(9) 0.18503(2) 0.57163(8) 0.02549(19) Uani 1.0 4 d . . .
P2 P 0.31162(9) 0.07962(2) 0.49467(8) 0.02749(19) Uani 1.0 4 d . . .
N1 N 0.0639(3) 0.12956(7) 0.5997(3) 0.0301(6) Uani 1.0 4 d . . .
N2 N -0.0975(3) 0.13765(8) 0.7570(3) 0.0407(7) Uani 1.0 4 d . . .
C1 C 0.4349(4) 0.18205(8) 0.7563(3) 0.0255(7) Uani 1.0 4 d . . .
C2 C 0.3628(4) 0.18244(8) 0.8434(3) 0.0298(8) Uani 1.0 4 d . . .
C3 C 0.4443(4) 0.17416(9) 0.9804(3) 0.0357(8) Uani 1.0 4 d . . .
C4 C 0.5974(4) 0.16467(9) 1.0324(4) 0.0363(8) Uani 1.0 4 d . . .
C5 C 0.6699(4) 0.16403(8) 0.9486(3) 0.0300(8) Uani 1.0 4 d . . .
C6 C 0.5892(4) 0.17294(8) 0.8112(3) 0.0279(7) Uani 1.0 4 d . . .
C7 C 0.2031(4) 0.22551(8) 0.5435(3) 0.0263(7) Uani 1.0 4 d . . .
C8 C 0.0853(4) 0.22974(9) 0.4129(4) 0.0366(8) Uani 1.0 4 d . . .
C9 C 0.0018(4) 0.26104(10) 0.3768(4) 0.0438(9) Uani 1.0 4 d . . .
C10 C 0.0322(4) 0.28799(9) 0.4722(4) 0.0430(9) Uani 1.0 4 d . . .
C11 C 0.1465(4) 0.28382(9) 0.6024(4) 0.0418(9) Uani 1.0 4 d . . .
C12 C 0.2330(4) 0.25262(8) 0.6376(4) 0.0359(8) Uani 1.0 4 d . . .
C13 C 0.4558(4) 0.19991(8) 0.5073(3) 0.0256(7) Uani 1.0 4 d . . .
C14 C 0.4674(4) 0.17997(9) 0.4049(3) 0.0352(8) Uani 1.0 4 d . . .
C15 C 0.5673(4) 0.19037(11) 0.3513(4) 0.0478(10) Uani 1.0 4 d . . .
C16 C 0.6563(4) 0.22053(10) 0.4002(4) 0.0469(10) Uani 1.0 4 d . . .
C17 C 0.6445(4) 0.24067(9) 0.5013(4) 0.0443(9) Uani 1.0 4 d . . .
C18 C 0.5443(4) 0.23057(8) 0.5545(4) 0.0352(8) Uani 1.0 4 d . . .
C19 C 0.4203(4) 0.05894(8) 0.6622(3) 0.0293(8) Uani 1.0 4 d . . .
C20 C 0.5035(4) 0.08137(10) 0.7711(4) 0.0439(9) Uani 1.0 4 d . . .
C21 C 0.5935(5) 0.06769(11) 0.8999(4) 0.0559(11) Uani 1.0 4 d . . .
C22 C 0.5977(5) 0.03119(10) 0.9218(4) 0.0517(11) Uani 1.0 4 d . . .
C23 C 0.5141(5) 0.00886(10) 0.8149(4) 0.0481(10) Uani 1.0 4 d . . .
C24 C 0.4262(4) 0.02221(9) 0.6858(4) 0.0363(8) Uani 1.0 4 d . . .
C25 C 0.1803(4) 0.04440(8) 0.3949(3) 0.0299(8) Uani 1.0 4 d . . .
C26 C 0.0356(4) 0.04425(10) 0.3873(4) 0.0513(11) Uani 1.0 4 d . . .
C27 C -0.0684(5) 0.01761(11) 0.3167(5) 0.0658(13) Uani 1.0 4 d . . .
C28 C -0.0308(5) -0.00829(10) 0.2497(4) 0.0553(11) Uani 1.0 4 d . . .
C29 C 0.1131(5) -0.00808(11) 0.2535(4) 0.0613(12) Uani 1.0 4 d . . .
C30 C 0.2166(4) 0.01794(9) 0.3259(4) 0.0494(10) Uani 1.0 4 d . . .
C31 C 0.4499(4) 0.08062(8) 0.4229(3) 0.0294(7) Uani 1.0 4 d . . .
C32 C 0.6040(4) 0.07300(9) 0.4973(4) 0.0376(9) Uani 1.0 4 d . . .
C33 C 0.7052(4) 0.07618(10) 0.4394(4) 0.0455(10) Uani 1.0 4 d . . .
C34 C 0.6528(4) 0.08748(9) 0.3055(4) 0.0444(9) Uani 1.0 4 d . . .
C35 C 0.5001(4) 0.09491(9) 0.2297(4) 0.0436(9) Uani 1.0 4 d . . .
C36 C 0.3992(4) 0.09168(9) 0.2874(4) 0.0365(8) Uani 1.0 4 d . . .
C37 C 0.0283(4) 0.11739(9) 0.7999(4) 0.0356(8) Uani 1.0 4 d . . .
C38 C 0.1077(4) 0.11342(8) 0.7215(4) 0.0341(8) Uani 1.0 4 d . . .
C39 C -0.0610(4) 0.14963(9) 0.5581(4) 0.0392(9) Uani 1.0 4 d . . .
C40 C -0.1396(4) 0.15348(10) 0.6362(4) 0.0471(10) Uani 1.0 4 d . . .
C41 C 0.0794(5) 0.09976(11) 0.9368(4) 0.0571(11) Uani 1.0 4 d . . .
H2 H 0.2574 0.1884 0.8080 0.0357 Uiso 1.0 4 calc R . .
H3 H 0.3953 0.1750 1.0392 0.0429 Uiso 1.0 4 calc R . .
H4 H 0.6524 0.1586 1.1264 0.0436 Uiso 1.0 4 calc R . .
H5 H 0.7749 0.1575 0.9844 0.0360 Uiso 1.0 4 calc R . .
H6 H 0.6401 0.1728 0.7538 0.0335 Uiso 1.0 4 calc R . .
H8 H 0.0620 0.2110 0.3480 0.0439 Uiso 1.0 4 calc R . .
H9 H -0.0766 0.2641 0.2864 0.0526 Uiso 1.0 4 calc R . .
H10 H -0.0262 0.3094 0.4476 0.0516 Uiso 1.0 4 calc R . .
H11 H 0.1664 0.3022 0.6682 0.0502 Uiso 1.0 4 calc R . .
H12 H 0.3134 0.2500 0.7273 0.0431 Uiso 1.0 4 calc R . .
H14 H 0.4066 0.1591 0.3711 0.0422 Uiso 1.0 4 calc R . .
H15 H 0.5744 0.1767 0.2808 0.0573 Uiso 1.0 4 calc R . .
H16 H 0.7256 0.2274 0.3642 0.0563 Uiso 1.0 4 calc R . .
H17 H 0.7053 0.2616 0.5346 0.0532 Uiso 1.0 4 calc R . .
H18 H 0.5361 0.2447 0.6236 0.0422 Uiso 1.0 4 calc R . .
H20 H 0.4986 0.1065 0.7572 0.0526 Uiso 1.0 4 calc R . .
H21 H 0.6522 0.0833 0.9731 0.0670 Uiso 1.0 4 calc R . .
H22 H 0.6581 0.0216 1.0103 0.0621 Uiso 1.0 4 calc R . .
H23 H 0.5167 -0.0162 0.8302 0.0577 Uiso 1.0 4 calc R . .
H24 H 0.3696 0.0063 0.6127 0.0436 Uiso 1.0 4 calc R . .
H26 H 0.0061 0.0627 0.4311 0.0615 Uiso 1.0 4 calc R . .
H27 H -0.1669 0.0175 0.3153 0.0790 Uiso 1.0 4 calc R . .
H28 H -0.1026 -0.0264 0.2007 0.0663 Uiso 1.0 4 calc R . .
H29 H 0.1405 -0.0259 0.2060 0.0736 Uiso 1.0 4 calc R . .
H30 H 0.3157 0.0177 0.3285 0.0593 Uiso 1.0 4 calc R . .
H32 H 0.6410 0.0654 0.5897 0.0451 Uiso 1.0 4 calc R . .
H33 H 0.8105 0.0706 0.4916 0.0547 Uiso 1.0 4 calc R . .
H34 H 0.7222 0.0901 0.2659 0.0532 Uiso 1.0 4 calc R . .
H35 H 0.4637 0.1023 0.1371 0.0524 Uiso 1.0 4 calc R . .
H36 H 0.2940 0.0971 0.2342 0.0437 Uiso 1.0 4 calc R . .
H38 H 0.1965 0.0987 0.7551 0.0409 Uiso 1.0 4 calc R . .
H39 H -0.0969 0.1616 0.4726 0.0471 Uiso 1.0 4 calc R . .
H40 H -0.2284 0.1682 0.6023 0.0565 Uiso 1.0 4 calc R . .
H41A H -0.0017 0.0839 0.9351 0.0685 Uiso 1.0 4 calc R . .
H41B H 0.1011 0.1181 1.0073 0.0685 Uiso 1.0 4 calc R . .
H41C H 0.1723 0.0858 0.9573 0.0685 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.3174(9) yes . .
Cu1 P1 2.2764(9) yes . .
Cu1 P2 2.2626(10) yes . .
Cu1 N1 2.136(4) yes . .
P1 C1 1.824(3) yes . .
P1 C7 1.837(4) yes . .
P1 C13 1.826(4) yes . .
P2 C19 1.829(3) yes . .
P2 C25 1.824(3) yes . .
P2 C31 1.825(4) yes . .
N1 C38 1.344(5) yes . .
N1 C39 1.326(5) yes . .
N2 C37 1.336(5) yes . .
N2 C40 1.331(5) yes . .
C1 C2 1.402(6) yes . .
C1 C6 1.391(5) yes . .
C2 C3 1.381(4) yes . .
C3 C4 1.385(5) yes . .
C4 C5 1.374(6) yes . .
C5 C6 1.390(4) yes . .
C7 C8 1.389(4) yes . .
C7 C12 1.377(5) yes . .
C8 C9 1.379(5) yes . .
C9 C10 1.382(6) yes . .
C10 C11 1.373(5) yes . .
C11 C12 1.390(5) yes . .
C13 C14 1.385(5) yes . .
C13 C18 1.389(4) yes . .
C14 C15 1.387(6) yes . .
C15 C16 1.378(6) yes . .
C16 C17 1.377(6) yes . .
C17 C18 1.384(6) yes . .
C19 C20 1.386(5) yes . .
C19 C24 1.393(5) yes . .
C20 C21 1.384(5) yes . .
C21 C22 1.383(6) yes . .
C22 C23 1.371(5) yes . .
C23 C24 1.378(5) yes . .
C25 C26 1.371(6) yes . .
C25 C30 1.378(6) yes . .
C26 C27 1.387(5) yes . .
C27 C28 1.354(7) yes . .
C28 C29 1.380(7) yes . .
C29 C30 1.373(5) yes . .
C31 C32 1.384(4) yes . .
C31 C36 1.395(5) yes . .
C32 C33 1.385(7) yes . .
C33 C34 1.381(6) yes . .
C34 C35 1.374(5) yes . .
C35 C36 1.380(7) yes . .
C37 C38 1.386(6) yes . .
C37 C41 1.499(5) yes . .
C39 C40 1.375(7) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Cu1 P1 112.96(3) yes . . .
Cl1 Cu1 P2 105.38(4) yes . . .
Cl1 Cu1 N1 102.65(7) yes . . .
P1 Cu1 P2 124.75(4) yes . . .
P1 Cu1 N1 98.94(8) yes . . .
P2 Cu1 N1 109.94(8) yes . . .
Cu1 P1 C1 110.97(11) yes . . .
Cu1 P1 C7 117.41(10) yes . . .
Cu1 P1 C13 116.66(11) yes . . .
C1 P1 C7 105.58(15) yes . . .
C1 P1 C13 104.17(14) yes . . .
C7 P1 C13 100.55(16) yes . . .
Cu1 P2 C19 118.22(12) yes . . .
Cu1 P2 C25 113.66(11) yes . . .
Cu1 P2 C31 114.21(11) yes . . .
C19 P2 C25 103.62(14) yes . . .
C19 P2 C31 102.84(15) yes . . .
C25 P2 C31 102.40(16) yes . . .
Cu1 N1 C38 125.7(3) yes . . .
Cu1 N1 C39 117.5(3) yes . . .
C38 N1 C39 116.0(4) yes . . .
C37 N2 C40 115.8(4) yes . . .
P1 C1 C2 119.9(2) yes . . .
P1 C1 C6 120.7(3) yes . . .
C2 C1 C6 118.4(3) yes . . .
C1 C2 C3 120.4(3) yes . . .
C2 C3 C4 120.3(4) yes . . .
C3 C4 C5 120.2(3) yes . . .
C4 C5 C6 119.8(3) yes . . .
C1 C6 C5 121.0(4) yes . . .
P1 C7 C8 115.9(3) yes . . .
P1 C7 C12 124.7(2) yes . . .
C8 C7 C12 119.1(3) yes . . .
C7 C8 C9 120.4(3) yes . . .
C8 C9 C10 120.0(3) yes . . .
C9 C10 C11 120.1(4) yes . . .
C10 C11 C12 119.9(4) yes . . .
C7 C12 C11 120.5(3) yes . . .
P1 C13 C14 118.0(3) yes . . .
P1 C13 C18 122.9(3) yes . . .
C14 C13 C18 119.1(4) yes . . .
C13 C14 C15 120.3(3) yes . . .
C14 C15 C16 120.2(4) yes . . .
C15 C16 C17 119.8(5) yes . . .
C16 C17 C18 120.2(4) yes . . .
C13 C18 C17 120.4(4) yes . . .
P2 C19 C20 117.5(3) yes . . .
P2 C19 C24 124.0(3) yes . . .
C20 C19 C24 118.5(3) yes . . .
C19 C20 C21 121.0(4) yes . . .
C20 C21 C22 119.8(4) yes . . .
C21 C22 C23 119.5(4) yes . . .
C22 C23 C24 121.0(4) yes . . .
C19 C24 C23 120.1(3) yes . . .
P2 C25 C26 118.1(3) yes . . .
P2 C25 C30 124.3(3) yes . . .
C26 C25 C30 117.7(3) yes . . .
C25 C26 C27 121.0(4) yes . . .
C26 C27 C28 120.6(5) yes . . .
C27 C28 C29 119.2(4) yes . . .
C28 C29 C30 119.9(5) yes . . .
C25 C30 C29 121.6(4) yes . . .
P2 C31 C32 123.7(3) yes . . .
P2 C31 C36 118.1(3) yes . . .
C32 C31 C36 118.0(4) yes . . .
C31 C32 C33 121.2(4) yes . . .
C32 C33 C34 119.8(3) yes . . .
C33 C34 C35 119.8(5) yes . . .
C34 C35 C36 120.3(4) yes . . .
C31 C36 C35 120.9(3) yes . . .
N2 C37 C38 121.1(3) yes . . .
N2 C37 C41 116.8(4) yes . . .
C38 C37 C41 122.1(4) yes . . .
N1 C38 C37 122.5(3) yes . . .
N1 C39 C40 121.4(4) yes . . .
N2 C40 C39 123.3(4) yes . . .
C1 C2 H2 119.823 no . . .
C3 C2 H2 119.817 no . . .
C2 C3 H3 119.872 no . . .
C4 C3 H3 119.869 no . . .
C3 C4 H4 119.885 no . . .
C5 C4 H4 119.890 no . . .
C4 C5 H5 120.109 no . . .
C6 C5 H5 120.113 no . . .
C1 C6 H6 119.512 no . . .
C5 C6 H6 119.523 no . . .
C7 C8 H8 119.786 no . . .
C9 C8 H8 119.792 no . . .
C8 C9 H9 120.011 no . . .
C10 C9 H9 120.037 no . . .
C9 C10 H10 119.959 no . . .
C11 C10 H10 119.948 no . . .
C10 C11 H11 120.053 no . . .
C12 C11 H11 120.050 no . . .
C7 C12 H12 119.786 no . . .
C11 C12 H12 119.752 no . . .
C13 C14 H14 119.871 no . . .
C15 C14 H14 119.868 no . . .
C14 C15 H15 119.890 no . . .
C16 C15 H15 119.873 no . . .
C15 C16 H16 120.092 no . . .
C17 C16 H16 120.062 no . . .
C16 C17 H17 119.898 no . . .
C18 C17 H17 119.900 no . . .
C13 C18 H18 119.814 no . . .
C17 C18 H18 119.822 no . . .
C19 C20 H20 119.500 no . . .
C21 C20 H20 119.503 no . . .
C20 C21 H21 120.097 no . . .
C22 C21 H21 120.095 no . . .
C21 C22 H22 120.234 no . . .
C23 C22 H22 120.240 no . . .
C22 C23 H23 119.479 no . . .
C24 C23 H23 119.474 no . . .
C19 C24 H24 119.922 no . . .
C23 C24 H24 119.960 no . . .
C25 C26 H26 119.482 no . . .
C27 C26 H26 119.485 no . . .
C26 C27 H27 119.730 no . . .
C28 C27 H27 119.719 no . . .
C27 C28 H28 120.401 no . . .
C29 C28 H28 120.387 no . . .
C28 C29 H29 120.026 no . . .
C30 C29 H29 120.033 no . . .
C25 C30 H30 119.236 no . . .
C29 C30 H30 119.214 no . . .
C31 C32 H32 119.414 no . . .
C33 C32 H32 119.414 no . . .
C32 C33 H33 120.086 no . . .
C34 C33 H33 120.082 no . . .
C33 C34 H34 120.085 no . . .
C35 C34 H34 120.087 no . . .
C34 C35 H35 119.855 no . . .
C36 C35 H35 119.860 no . . .
C31 C36 H36 119.574 no . . .
C35 C36 H36 119.569 no . . .
N1 C38 H38 118.763 no . . .
C37 C38 H38 118.779 no . . .
N1 C39 H39 119.309 no . . .
C40 C39 H39 119.300 no . . .
N2 C40 H40 118.355 no . . .
C39 C40 H40 118.366 no . . .
C37 C41 H41A 109.468 no . . .
C37 C41 H41B 109.470 no . . .
C37 C41 H41C 109.474 no . . .
H41A C41 H41B 109.475 no . . .
H41A C41 H41C 109.464 no . . .
H41B C41 H41C 109.477 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Cu1 P1 C1 167.64(5) no . . . .
Cl1 Cu1 P1 C7 46.12(7) no . . . .
Cl1 Cu1 P1 C13 -73.30(6) no . . . .
Cl1 Cu1 P2 C19 -160.18(5) no . . . .
Cl1 Cu1 P2 C25 -38.37(6) no . . . .
Cl1 Cu1 P2 C31 78.63(5) no . . . .
Cl1 Cu1 N1 C38 153.25(17) no . . . .
Cl1 Cu1 N1 C39 -37.64(17) no . . . .
P1 Cu1 P2 C19 66.73(7) no . . . .
P1 Cu1 P2 C25 -171.47(5) no . . . .
P1 Cu1 P2 C31 -54.46(6) no . . . .
P2 Cu1 P1 C1 -62.24(7) no . . . .
P2 Cu1 P1 C7 176.24(5) no . . . .
P2 Cu1 P1 C13 56.83(6) no . . . .
P1 Cu1 N1 C38 -90.65(19) no . . . .
P1 Cu1 N1 C39 78.47(15) no . . . .
N1 Cu1 P1 C1 59.73(8) no . . . .
N1 Cu1 P1 C7 -61.79(8) no . . . .
N1 Cu1 P1 C13 178.79(7) no . . . .
P2 Cu1 N1 C38 41.5(2) no . . . .
P2 Cu1 N1 C39 -149.39(14) no . . . .
N1 Cu1 P2 C19 -50.21(8) no . . . .
N1 Cu1 P2 C25 71.60(8) no . . . .
N1 Cu1 P2 C31 -171.40(7) no . . . .
Cu1 P1 C1 C2 -73.8(3) no . . . .
Cu1 P1 C1 C6 94.5(2) no . . . .
Cu1 P1 C7 C8 -43.9(3) no . . . .
Cu1 P1 C7 C12 142.2(3) no . . . .
Cu1 P1 C13 C14 4.1(2) no . . . .
Cu1 P1 C13 C18 -177.40(14) no . . . .
C1 P1 C7 C8 -168.2(3) no . . . .
C1 P1 C7 C12 17.9(4) no . . . .
C7 P1 C1 C2 54.4(3) no . . . .
C7 P1 C1 C6 -137.3(3) no . . . .
C1 P1 C13 C14 126.74(18) no . . . .
C1 P1 C13 C18 -54.7(3) no . . . .
C13 P1 C1 C2 159.9(2) no . . . .
C13 P1 C1 C6 -31.8(3) no . . . .
C7 P1 C13 C14 -124.06(18) no . . . .
C7 P1 C13 C18 54.5(2) no . . . .
C13 P1 C7 C8 83.7(3) no . . . .
C13 P1 C7 C12 -90.2(3) no . . . .
Cu1 P2 C19 C20 -37.7(3) no . . . .
Cu1 P2 C19 C24 143.4(3) no . . . .
Cu1 P2 C25 C26 -34.4(3) no . . . .
Cu1 P2 C25 C30 145.24(18) no . . . .
Cu1 P2 C31 C32 119.1(2) no . . . .
Cu1 P2 C31 C36 -57.1(3) no . . . .
C19 P2 C25 C26 95.2(3) no . . . .
C19 P2 C25 C30 -85.2(3) no . . . .
C25 P2 C19 C20 -164.5(3) no . . . .
C25 P2 C19 C24 16.7(4) no . . . .
C19 P2 C31 C32 -10.3(3) no . . . .
C19 P2 C31 C36 173.6(2) no . . . .
C31 P2 C19 C20 89.2(3) no . . . .
C31 P2 C19 C24 -89.7(3) no . . . .
C25 P2 C31 C32 -117.6(3) no . . . .
C25 P2 C31 C36 66.3(3) no . . . .
C31 P2 C25 C26 -158.1(2) no . . . .
C31 P2 C25 C30 21.5(3) no . . . .
Cu1 N1 C38 C37 169.13(17) no . . . .
Cu1 N1 C39 C40 -170.10(19) no . . . .
C38 N1 C39 C40 0.1(4) no . . . .
C39 N1 C38 C37 -0.1(4) no . . . .
C37 N2 C40 C39 0.2(5) no . . . .
C40 N2 C37 C38 -0.2(5) no . . . .
C40 N2 C37 C41 179.0(3) no . . . .
P1 C1 C2 C3 168.97(19) no . . . .
P1 C1 C6 C5 -167.74(19) no . . . .
C2 C1 C6 C5 0.7(5) no . . . .
C6 C1 C2 C3 0.4(5) no . . . .
C1 C2 C3 C4 -1.3(5) no . . . .
C2 C3 C4 C5 1.1(5) no . . . .
C3 C4 C5 C6 -0.0(5) no . . . .
C4 C5 C6 C1 -0.9(5) no . . . .
P1 C7 C8 C9 -172.7(3) no . . . .
P1 C7 C12 C11 173.7(3) no . . . .
C8 C7 C12 C11 -0.1(6) no . . . .
C12 C7 C8 C9 1.6(6) no . . . .
C7 C8 C9 C10 -2.0(6) no . . . .
C8 C9 C10 C11 0.8(7) no . . . .
C9 C10 C11 C12 0.8(7) no . . . .
C10 C11 C12 C7 -1.2(7) no . . . .
P1 C13 C14 C15 179.23(17) no . . . .
P1 C13 C18 C17 -179.58(17) no . . . .
C14 C13 C18 C17 -1.1(4) no . . . .
C18 C13 C14 C15 0.7(4) no . . . .
C13 C14 C15 C16 0.3(5) no . . . .
C14 C15 C16 C17 -0.8(5) no . . . .
C15 C16 C17 C18 0.4(5) no . . . .
C16 C17 C18 C13 0.5(5) no . . . .
P2 C19 C20 C21 -177.4(3) no . . . .
P2 C19 C24 C23 178.5(3) no . . . .
C20 C19 C24 C23 -0.4(6) no . . . .
C24 C19 C20 C21 1.5(6) no . . . .
C19 C20 C21 C22 -1.8(7) no . . . .
C20 C21 C22 C23 0.9(7) no . . . .
C21 C22 C23 C24 0.2(7) no . . . .
C22 C23 C24 C19 -0.5(7) no . . . .
P2 C25 C26 C27 -178.0(3) no . . . .
P2 C25 C30 C29 179.4(3) no . . . .
C26 C25 C30 C29 -0.9(5) no . . . .
C30 C25 C26 C27 2.3(5) no . . . .
C25 C26 C27 C28 -2.2(6) no . . . .
C26 C27 C28 C29 0.6(6) no . . . .
C27 C28 C29 C30 0.8(6) no . . . .
C28 C29 C30 C25 -0.6(6) no . . . .
P2 C31 C32 C33 -176.3(2) no . . . .
P2 C31 C36 C35 176.4(2) no . . . .
C32 C31 C36 C35 -0.0(5) no . . . .
C36 C31 C32 C33 -0.1(5) no . . . .
C31 C32 C33 C34 0.7(5) no . . . .
C32 C33 C34 C35 -1.1(5) no . . . .
C33 C34 C35 C36 1.0(5) no . . . .
C34 C35 C36 C31 -0.5(5) no . . . .
N2 C37 C38 N1 0.2(5) no . . . .
C41 C37 C38 N1 -179.0(3) no . . . .
N1 C39 C40 N2 -0.1(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 C14 3.592(4) no . .
Cl1 C39 3.590(5) no . .
N1 N2 2.796(5) no . .
N1 C2 3.553(4) no . .
C1 C4 2.788(4) no . .
C1 C12 3.202(5) no . .
C1 C18 3.357(6) no . .
C2 C5 2.773(5) no . .
C2 C7 3.346(5) no . .
C2 C12 3.318(5) no . .
C2 C38 3.417(5) no . .
C3 C6 2.762(6) no . .
C6 C13 3.140(5) no . .
C6 C18 3.399(5) no . .
C6 C20 3.505(5) no . .
C7 C10 2.773(5) no . .
C7 C18 3.269(5) no . .
C8 C11 2.759(5) no . .
C8 C13 3.466(5) no . .
C9 C12 2.759(5) no . .
C13 C16 2.779(6) no . .
C14 C17 2.762(5) no . .
C14 C36 3.496(5) no . .
C15 C18 2.759(6) no . .
C19 C22 2.785(5) no . .
C19 C32 3.077(6) no . .
C20 C23 2.746(6) no . .
C20 C31 3.589(6) no . .
C20 C32 3.529(6) no . .
C21 C24 2.764(5) no . .
C24 C25 3.127(4) no . .
C24 C30 3.536(5) no . .
C25 C28 2.782(5) no . .
C25 C36 3.345(6) no . .
C26 C29 2.733(7) no . .
C27 C30 2.726(7) no . .
C30 C31 3.106(5) no . .
C30 C36 3.401(6) no . .
C31 C34 2.788(7) no . .
C32 C35 2.753(6) no . .
C33 C36 2.757(5) no . .
C37 C39 2.668(5) no . .
C38 C40 2.631(5) no . .
N2 C6 3.593(5) no . 1_455
N2 C10 3.493(5) no . 4_555
C6 N2 3.593(5) no . 1_655
C10 N2 3.493(5) no . 4_554
C15 C40 3.447(5) no . 1_655
C16 C40 3.514(5) no . 1_655
C33 C39 3.435(5) no . 1_655
C33 C40 3.518(5) no . 1_655
C39 C33 3.435(5) no . 1_455
C40 C15 3.447(5) no . 1_455
C40 C16 3.514(5) no . 1_455
C40 C33 3.518(5) no . 1_455
#=============================================================================
# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
#data_shelxl 
#shelx_title ' oh0030-a' 
#shelx_refln_list_code          4 
#shelx_F_calc_maximum      365.52 
#exptl_crystal_F_000      1488.00 
_reflns_d_resolution_high        0.7700
_shelx_F_squared_multiplier      1.000
####################################################################### 
# 
# 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_CuClPPh3_pym_3_oh096-a
_database_code_depnum_ccdc_archive 'CCDC 1519416'
_audit_update_record             
;
2016-11-27 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H34 Cl Cu N2 P2'
_chemical_formula_moiety         'C40 H34 Cl Cu N2 P2'
_chemical_formula_weight         703.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.4560(14)
_cell_length_b                   13.0090(17)
_cell_length_c                   13.566(2)
_cell_angle_alpha                78.890(7)
_cell_angle_beta                 68.086(6)
_cell_angle_gamma                66.559(6)
_cell_volume                     1718.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5615
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728.00
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            13922
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7770
_reflns_number_gt                7095
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0895
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7770
_refine_ls_number_parameters     415
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0460P)²+0.5799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.651646(18) 0.196045(16) 0.208946(16) 0.02384(7) Uani 1.0 2 d . . .
Cl1 Cl 0.69892(5) 0.18187(4) 0.02685(3) 0.03336(11) Uani 1.0 2 d . . .
P1 P 0.43126(4) 0.22679(3) 0.29536(3) 0.02207(10) Uani 1.0 2 d . . .
P2 P 0.75882(4) 0.30901(3) 0.21227(3) 0.02127(9) Uani 1.0 2 d . . .
N1 N 0.78291(14) 0.03560(12) 0.24567(12) 0.0289(3) Uani 1.0 2 d . . .
N2 N 0.91046(19) -0.07772(16) 0.35645(16) 0.0510(5) Uani 1.0 2 d . . .
C1 C 0.36492(17) 0.24294(14) 0.43885(14) 0.0264(4) Uani 1.0 2 d . . .
C2 C 0.43180(19) 0.16079(17) 0.50191(16) 0.0365(5) Uani 1.0 2 d . . .
C3 C 0.3864(3) 0.1663(2) 0.61125(17) 0.0450(5) Uani 1.0 2 d . . .
C4 C 0.2735(3) 0.2547(2) 0.65961(17) 0.0483(6) Uani 1.0 2 d . . .
C5 C 0.2073(3) 0.3375(2) 0.59867(18) 0.0534(6) Uani 1.0 2 d . . .
C6 C 0.2517(2) 0.33193(18) 0.48926(16) 0.0417(5) Uani 1.0 2 d . . .
C7 C 0.37925(16) 0.11469(13) 0.28361(14) 0.0262(4) Uani 1.0 2 d . . .
C8 C 0.44471(18) 0.05863(14) 0.18928(16) 0.0321(4) Uani 1.0 2 d . . .
C9 C 0.4080(2) -0.02569(16) 0.17500(19) 0.0416(5) Uani 1.0 2 d . . .
C10 C 0.3076(3) -0.05577(17) 0.2546(2) 0.0479(6) Uani 1.0 2 d . . .
C11 C 0.2429(3) -0.00126(18) 0.3484(2) 0.0480(6) Uani 1.0 2 d . . .
C12 C 0.27831(19) 0.08394(16) 0.36337(17) 0.0364(5) Uani 1.0 2 d . . .
C13 C 0.31663(16) 0.35304(13) 0.24785(13) 0.0233(4) Uani 1.0 2 d . . .
C14 C 0.33775(17) 0.45351(14) 0.23794(14) 0.0287(4) Uani 1.0 2 d . . .
C15 C 0.25270(19) 0.55251(15) 0.20481(15) 0.0326(4) Uani 1.0 2 d . . .
C16 C 0.1452(2) 0.55308(15) 0.18157(16) 0.0364(5) Uani 1.0 2 d . . .
C17 C 0.1243(2) 0.45386(17) 0.18969(18) 0.0409(5) Uani 1.0 2 d . . .
C18 C 0.20963(18) 0.35389(15) 0.22232(16) 0.0332(4) Uani 1.0 2 d . . .
C19 C 0.77020(17) 0.31597(14) 0.34086(14) 0.0275(4) Uani 1.0 2 d . . .
C20 C 0.6523(3) 0.3377(3) 0.42717(17) 0.0496(6) Uani 1.0 2 d . . .
C21 C 0.6518(3) 0.3461(3) 0.52687(19) 0.0706(9) Uani 1.0 2 d . . .
C22 C 0.7688(4) 0.3305(3) 0.5430(2) 0.0763(10) Uani 1.0 2 d . . .
C23 C 0.8864(4) 0.3070(4) 0.4592(3) 0.0886(12) Uani 1.0 2 d . . .
C24 C 0.8873(3) 0.3004(3) 0.35829(19) 0.0598(8) Uani 1.0 2 d . . .
C25 C 0.93274(16) 0.27263(14) 0.12195(13) 0.0238(4) Uani 1.0 2 d . . .
C26 C 1.02206(18) 0.16274(15) 0.12724(16) 0.0336(4) Uani 1.0 2 d . . .
C27 C 1.15328(18) 0.12927(16) 0.05733(17) 0.0375(5) Uani 1.0 2 d . . .
C28 C 1.19730(18) 0.20537(17) -0.01844(16) 0.0377(5) Uani 1.0 2 d . . .
C29 C 1.11017(19) 0.31459(17) -0.02436(16) 0.0390(5) Uani 1.0 2 d . . .
C30 C 0.97844(17) 0.34799(15) 0.04491(15) 0.0306(4) Uani 1.0 2 d . . .
C31 C 0.67856(15) 0.45493(13) 0.17287(13) 0.0222(3) Uani 1.0 2 d . . .
C32 C 0.64718(16) 0.54627(14) 0.22972(14) 0.0259(4) Uani 1.0 2 d . . .
C33 C 0.57670(18) 0.65407(14) 0.19737(15) 0.0304(4) Uani 1.0 2 d . . .
C34 C 0.53921(18) 0.67166(14) 0.10828(15) 0.0298(4) Uani 1.0 2 d . . .
C35 C 0.57309(18) 0.58150(15) 0.04936(14) 0.0295(4) Uani 1.0 2 d . . .
C36 C 0.64087(17) 0.47380(14) 0.08223(14) 0.0272(4) Uani 1.0 2 d . . .
C37 C 0.8677(2) -0.03235(15) 0.16568(17) 0.0380(5) Uani 1.0 2 d . . .
C38 C 0.9766(3) -0.12410(17) 0.1778(2) 0.0481(6) Uani 1.0 2 d . . .
C39 C 0.9936(3) -0.14287(19) 0.2749(3) 0.0546(7) Uani 1.0 2 d . . .
C40 C 0.80943(19) 0.00859(16) 0.33661(16) 0.0362(5) Uani 1.0 2 d . . .
H2 H 0.5101 0.0999 0.4691 0.0438 Uiso 1.0 2 calc R . .
H3 H 0.4328 0.1092 0.6530 0.0540 Uiso 1.0 2 calc R . .
H4 H 0.2415 0.2584 0.7348 0.0580 Uiso 1.0 2 calc R . .
H5 H 0.1305 0.3991 0.6320 0.0641 Uiso 1.0 2 calc R . .
H6 H 0.2046 0.3893 0.4482 0.0501 Uiso 1.0 2 calc R . .
H8 H 0.5147 0.0781 0.1346 0.0385 Uiso 1.0 2 calc R . .
H9 H 0.4521 -0.0629 0.1101 0.0499 Uiso 1.0 2 calc R . .
H10 H 0.2834 -0.1139 0.2447 0.0574 Uiso 1.0 2 calc R . .
H11 H 0.1738 -0.0218 0.4031 0.0576 Uiso 1.0 2 calc R . .
H12 H 0.2334 0.1212 0.4283 0.0437 Uiso 1.0 2 calc R . .
H14 H 0.4114 0.4540 0.2541 0.0345 Uiso 1.0 2 calc R . .
H15 H 0.2685 0.6203 0.1981 0.0391 Uiso 1.0 2 calc R . .
H16 H 0.0858 0.6213 0.1601 0.0437 Uiso 1.0 2 calc R . .
H17 H 0.0510 0.4539 0.1728 0.0491 Uiso 1.0 2 calc R . .
H18 H 0.1947 0.2860 0.2272 0.0398 Uiso 1.0 2 calc R . .
H20 H 0.5707 0.3470 0.4174 0.0595 Uiso 1.0 2 calc R . .
H21 H 0.5697 0.3628 0.5849 0.0847 Uiso 1.0 2 calc R . .
H22 H 0.7683 0.3360 0.6120 0.0916 Uiso 1.0 2 calc R . .
H23 H 0.9681 0.2951 0.4702 0.1063 Uiso 1.0 2 calc R . .
H24 H 0.9696 0.2850 0.3004 0.0718 Uiso 1.0 2 calc R . .
H26 H 0.9926 0.1101 0.1794 0.0403 Uiso 1.0 2 calc R . .
H27 H 1.2129 0.0541 0.0615 0.0450 Uiso 1.0 2 calc R . .
H28 H 1.2872 0.1827 -0.0663 0.0453 Uiso 1.0 2 calc R . .
H29 H 1.1406 0.3671 -0.0761 0.0468 Uiso 1.0 2 calc R . .
H30 H 0.9190 0.4230 0.0396 0.0367 Uiso 1.0 2 calc R . .
H32 H 0.6739 0.5350 0.2906 0.0311 Uiso 1.0 2 calc R . .
H33 H 0.5543 0.7160 0.2370 0.0364 Uiso 1.0 2 calc R . .
H34 H 0.4902 0.7454 0.0871 0.0358 Uiso 1.0 2 calc R . .
H35 H 0.5498 0.5938 -0.0133 0.0354 Uiso 1.0 2 calc R . .
H36 H 0.6620 0.4121 0.0428 0.0326 Uiso 1.0 2 calc R . .
H37 H 0.8524 -0.0169 0.0993 0.0455 Uiso 1.0 2 calc R . .
H38 H 1.0371 -0.1720 0.1212 0.0578 Uiso 1.0 2 calc R . .
H39 H 1.0682 -0.2054 0.2849 0.0656 Uiso 1.0 2 calc R . .
H40 H 0.7495 0.0563 0.3935 0.0434 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.3510(6) yes . .
Cu1 P1 2.2531(6) yes . .
Cu1 P2 2.2741(7) yes . .
Cu1 N1 2.1277(14) yes . .
P1 C1 1.8268(19) yes . .
P1 C7 1.833(3) yes . .
P1 C13 1.8290(16) yes . .
P2 C19 1.819(3) yes . .
P2 C25 1.8292(16) yes . .
P2 C31 1.8226(16) yes . .
N1 C37 1.342(3) yes . .
N1 C40 1.329(3) yes . .
N2 C39 1.335(3) yes . .
N2 C40 1.325(3) yes . .
C1 C2 1.395(3) yes . .
C1 C6 1.392(3) yes . .
C2 C3 1.382(3) yes . .
C3 C4 1.378(3) yes . .
C4 C5 1.376(4) yes . .
C5 C6 1.384(4) yes . .
C7 C8 1.393(3) yes . .
C7 C12 1.391(3) yes . .
C8 C9 1.388(4) yes . .
C9 C10 1.382(4) yes . .
C10 C11 1.377(4) yes . .
C11 C12 1.393(4) yes . .
C13 C14 1.394(3) yes . .
C13 C18 1.388(4) yes . .
C14 C15 1.384(3) yes . .
C15 C16 1.378(4) yes . .
C16 C17 1.381(4) yes . .
C17 C18 1.390(3) yes . .
C19 C20 1.385(3) yes . .
C19 C24 1.378(4) yes . .
C20 C21 1.375(4) yes . .
C21 C22 1.368(6) yes . .
C22 C23 1.366(4) yes . .
C23 C24 1.383(5) yes . .
C25 C26 1.395(3) yes . .
C25 C30 1.390(3) yes . .
C26 C27 1.387(3) yes . .
C27 C28 1.382(3) yes . .
C28 C29 1.382(3) yes . .
C29 C30 1.388(3) yes . .
C31 C32 1.394(3) yes . .
C31 C36 1.398(3) yes . .
C32 C33 1.392(3) yes . .
C33 C34 1.378(4) yes . .
C34 C35 1.390(3) yes . .
C35 C36 1.385(3) yes . .
C37 C38 1.379(3) yes . .
C38 C39 1.363(5) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Cu1 P1 109.10(3) yes . . .
Cl1 Cu1 P2 104.24(2) yes . . .
Cl1 Cu1 N1 100.38(5) yes . . .
P1 Cu1 P2 124.602(19) yes . . .
P1 Cu1 N1 114.08(5) yes . . .
P2 Cu1 N1 101.47(6) yes . . .
Cu1 P1 C1 118.81(8) yes . . .
Cu1 P1 C7 113.58(5) yes . . .
Cu1 P1 C13 114.55(6) yes . . .
C1 P1 C7 102.31(9) yes . . .
C1 P1 C13 102.08(8) yes . . .
C7 P1 C13 103.55(10) yes . . .
Cu1 P2 C19 115.62(7) yes . . .
Cu1 P2 C25 114.88(8) yes . . .
Cu1 P2 C31 113.17(8) yes . . .
C19 P2 C25 104.20(9) yes . . .
C19 P2 C31 104.16(9) yes . . .
C25 P2 C31 103.43(8) yes . . .
Cu1 N1 C37 118.27(13) yes . . .
Cu1 N1 C40 123.52(13) yes . . .
C37 N1 C40 116.22(16) yes . . .
C39 N2 C40 115.2(3) yes . . .
P1 C1 C2 117.92(12) yes . . .
P1 C1 C6 124.14(15) yes . . .
C2 C1 C6 117.94(18) yes . . .
C1 C2 C3 121.27(16) yes . . .
C2 C3 C4 119.8(2) yes . . .
C3 C4 C5 119.8(2) yes . . .
C4 C5 C6 120.60(19) yes . . .
C1 C6 C5 120.6(2) yes . . .
P1 C7 C8 117.54(14) yes . . .
P1 C7 C12 123.36(16) yes . . .
C8 C7 C12 119.1(2) yes . . .
C7 C8 C9 120.16(18) yes . . .
C8 C9 C10 120.4(3) yes . . .
C9 C10 C11 119.8(3) yes . . .
C10 C11 C12 120.3(3) yes . . .
C7 C12 C11 120.2(2) yes . . .
P1 C13 C14 117.91(16) yes . . .
P1 C13 C18 123.41(15) yes . . .
C14 C13 C18 118.68(16) yes . . .
C13 C14 C15 120.8(2) yes . . .
C14 C15 C16 120.2(2) yes . . .
C15 C16 C17 119.54(18) yes . . .
C16 C17 C18 120.7(3) yes . . .
C13 C18 C17 120.1(2) yes . . .
P2 C19 C20 117.20(19) yes . . .
P2 C19 C24 124.73(14) yes . . .
C20 C19 C24 118.1(3) yes . . .
C19 C20 C21 120.9(3) yes . . .
C20 C21 C22 120.4(3) yes . . .
C21 C22 C23 119.5(4) yes . . .
C22 C23 C24 120.4(4) yes . . .
C19 C24 C23 120.7(3) yes . . .
P2 C25 C26 118.50(14) yes . . .
P2 C25 C30 123.01(12) yes . . .
C26 C25 C30 118.41(14) yes . . .
C25 C26 C27 120.90(17) yes . . .
C26 C27 C28 119.95(16) yes . . .
C27 C28 C29 119.80(16) yes . . .
C28 C29 C30 120.33(19) yes . . .
C25 C30 C29 120.59(16) yes . . .
P2 C31 C32 124.39(15) yes . . .
P2 C31 C36 116.51(14) yes . . .
C32 C31 C36 119.01(15) yes . . .
C31 C32 C33 120.0(2) yes . . .
C32 C33 C34 120.49(19) yes . . .
C33 C34 C35 119.98(16) yes . . .
C34 C35 C36 119.8(2) yes . . .
C31 C36 C35 120.63(19) yes . . .
N1 C37 C38 121.4(3) yes . . .
C37 C38 C39 116.9(2) yes . . .
N2 C39 C38 123.3(2) yes . . .
N1 C40 N2 126.99(18) yes . . .
C1 C2 H2 119.364 no . . .
C3 C2 H2 119.362 no . . .
C2 C3 H3 120.085 no . . .
C4 C3 H3 120.081 no . . .
C3 C4 H4 120.103 no . . .
C5 C4 H4 120.105 no . . .
C4 C5 H5 119.695 no . . .
C6 C5 H5 119.704 no . . .
C1 C6 H6 119.721 no . . .
C5 C6 H6 119.728 no . . .
C7 C8 H8 119.914 no . . .
C9 C8 H8 119.924 no . . .
C8 C9 H9 119.802 no . . .
C10 C9 H9 119.806 no . . .
C9 C10 H10 120.072 no . . .
C11 C10 H10 120.084 no . . .
C10 C11 H11 119.851 no . . .
C12 C11 H11 119.864 no . . .
C7 C12 H12 119.894 no . . .
C11 C12 H12 119.892 no . . .
C13 C14 H14 119.621 no . . .
C15 C14 H14 119.617 no . . .
C14 C15 H15 119.888 no . . .
C16 C15 H15 119.890 no . . .
C15 C16 H16 120.234 no . . .
C17 C16 H16 120.224 no . . .
C16 C17 H17 119.668 no . . .
C18 C17 H17 119.673 no . . .
C13 C18 H18 119.945 no . . .
C17 C18 H18 119.942 no . . .
C19 C20 H20 119.568 no . . .
C21 C20 H20 119.556 no . . .
C20 C21 H21 119.800 no . . .
C22 C21 H21 119.787 no . . .
C21 C22 H22 120.265 no . . .
C23 C22 H22 120.260 no . . .
C22 C23 H23 119.782 no . . .
C24 C23 H23 119.792 no . . .
C19 C24 H24 119.639 no . . .
C23 C24 H24 119.644 no . . .
C25 C26 H26 119.550 no . . .
C27 C26 H26 119.550 no . . .
C26 C27 H27 120.025 no . . .
C28 C27 H27 120.021 no . . .
C27 C28 H28 120.095 no . . .
C29 C28 H28 120.104 no . . .
C28 C29 H29 119.831 no . . .
C30 C29 H29 119.838 no . . .
C25 C30 H30 119.705 no . . .
C29 C30 H30 119.701 no . . .
C31 C32 H32 119.994 no . . .
C33 C32 H32 119.993 no . . .
C32 C33 H33 119.755 no . . .
C34 C33 H33 119.755 no . . .
C33 C34 H34 120.017 no . . .
C35 C34 H34 120.003 no . . .
C34 C35 H35 120.082 no . . .
C36 C35 H35 120.083 no . . .
C31 C36 H36 119.683 no . . .
C35 C36 H36 119.685 no . . .
N1 C37 H37 119.304 no . . .
C38 C37 H37 119.309 no . . .
C37 C38 H38 121.531 no . . .
C39 C38 H38 121.526 no . . .
N2 C39 H39 118.373 no . . .
C38 C39 H39 118.373 no . . .
N1 C40 H40 116.502 no . . .
N2 C40 H40 116.510 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Cu1 P1 C1 -179.36(2) no . . . .
Cl1 Cu1 P1 C7 60.27(3) no . . . .
Cl1 Cu1 P1 C13 -58.44(3) no . . . .
Cl1 Cu1 P2 C19 -168.586(18) no . . . .
Cl1 Cu1 P2 C25 -47.10(3) no . . . .
Cl1 Cu1 P2 C31 71.39(3) no . . . .
Cl1 Cu1 N1 C37 5.45(13) no . . . .
Cl1 Cu1 N1 C40 168.79(11) no . . . .
P1 Cu1 P2 C19 65.60(3) no . . . .
P1 Cu1 P2 C25 -172.910(19) no . . . .
P1 Cu1 P2 C31 -54.42(3) no . . . .
P2 Cu1 P1 C1 -55.64(3) no . . . .
P2 Cu1 P1 C7 -176.012(19) no . . . .
P2 Cu1 P1 C13 65.27(4) no . . . .
P1 Cu1 N1 C37 121.95(11) no . . . .
P1 Cu1 N1 C40 -74.71(14) no . . . .
N1 Cu1 P1 C1 69.32(7) no . . . .
N1 Cu1 P1 C7 -51.05(7) no . . . .
N1 Cu1 P1 C13 -169.76(6) no . . . .
P2 Cu1 N1 C37 -101.54(12) no . . . .
P2 Cu1 N1 C40 61.79(12) no . . . .
N1 Cu1 P2 C19 -64.63(5) no . . . .
N1 Cu1 P2 C25 56.86(5) no . . . .
N1 Cu1 P2 C31 175.34(5) no . . . .
Cu1 P1 C1 C2 -51.37(17) no . . . .
Cu1 P1 C1 C6 128.74(15) no . . . .
Cu1 P1 C7 C8 -32.81(14) no . . . .
Cu1 P1 C7 C12 147.51(10) no . . . .
Cu1 P1 C13 C14 -50.29(12) no . . . .
Cu1 P1 C13 C18 130.34(10) no . . . .
C1 P1 C7 C8 -162.12(12) no . . . .
C1 P1 C7 C12 18.20(15) no . . . .
C7 P1 C1 C2 74.60(16) no . . . .
C7 P1 C1 C6 -105.30(17) no . . . .
C1 P1 C13 C14 79.47(12) no . . . .
C1 P1 C13 C18 -99.90(14) no . . . .
C13 P1 C1 C2 -178.43(15) no . . . .
C13 P1 C1 C6 1.7(2) no . . . .
C7 P1 C13 C14 -174.52(10) no . . . .
C7 P1 C13 C18 6.11(13) no . . . .
C13 P1 C7 C8 92.05(12) no . . . .
C13 P1 C7 C12 -87.63(14) no . . . .
Cu1 P2 C19 C20 -50.24(13) no . . . .
Cu1 P2 C19 C24 129.26(12) no . . . .
Cu1 P2 C25 C26 -53.06(17) no . . . .
Cu1 P2 C25 C30 123.84(15) no . . . .
Cu1 P2 C31 C32 131.13(12) no . . . .
Cu1 P2 C31 C36 -45.51(11) no . . . .
C19 P2 C25 C26 74.46(17) no . . . .
C19 P2 C25 C30 -108.65(16) no . . . .
C25 P2 C19 C20 -177.30(12) no . . . .
C25 P2 C19 C24 2.20(16) no . . . .
C19 P2 C31 C32 4.75(15) no . . . .
C19 P2 C31 C36 -171.89(11) no . . . .
C31 P2 C19 C20 74.58(14) no . . . .
C31 P2 C19 C24 -105.92(14) no . . . .
C25 P2 C31 C32 -103.93(13) no . . . .
C25 P2 C31 C36 79.43(13) no . . . .
C31 P2 C25 C26 -176.89(15) no . . . .
C31 P2 C25 C30 0.01(19) no . . . .
Cu1 N1 C37 C38 163.91(14) no . . . .
Cu1 N1 C40 N2 -163.44(16) no . . . .
C37 N1 C40 N2 0.2(4) no . . . .
C40 N1 C37 C38 -0.6(3) no . . . .
C39 N2 C40 N1 0.4(4) no . . . .
C40 N2 C39 C38 -0.7(4) no . . . .
P1 C1 C2 C3 -178.95(16) no . . . .
P1 C1 C6 C5 179.49(16) no . . . .
C2 C1 C6 C5 -0.4(4) no . . . .
C6 C1 C2 C3 1.0(4) no . . . .
C1 C2 C3 C4 -0.5(5) no . . . .
C2 C3 C4 C5 -0.6(5) no . . . .
C3 C4 C5 C6 1.1(5) no . . . .
C4 C5 C6 C1 -0.6(5) no . . . .
P1 C7 C8 C9 -178.84(12) no . . . .
P1 C7 C12 C11 179.21(12) no . . . .
C8 C7 C12 C11 -0.5(3) no . . . .
C12 C7 C8 C9 0.9(3) no . . . .
C7 C8 C9 C10 -0.9(3) no . . . .
C8 C9 C10 C11 0.5(4) no . . . .
C9 C10 C11 C12 -0.1(4) no . . . .
C10 C11 C12 C7 0.1(4) no . . . .
P1 C13 C14 C15 -178.48(10) no . . . .
P1 C13 C18 C17 178.09(11) no . . . .
C14 C13 C18 C17 -1.3(3) no . . . .
C18 C13 C14 C15 0.9(3) no . . . .
C13 C14 C15 C16 0.3(3) no . . . .
C14 C15 C16 C17 -1.2(3) no . . . .
C15 C16 C17 C18 0.8(3) no . . . .
C16 C17 C18 C13 0.4(3) no . . . .
P2 C19 C20 C21 -178.97(16) no . . . .
P2 C19 C24 C23 -179.84(17) no . . . .
C20 C19 C24 C23 -0.3(4) no . . . .
C24 C19 C20 C21 1.5(4) no . . . .
C19 C20 C21 C22 -1.5(5) no . . . .
C20 C21 C22 C23 0.3(5) no . . . .
C21 C22 C23 C24 0.8(6) no . . . .
C22 C23 C24 C19 -0.8(6) no . . . .
P2 C25 C26 C27 176.97(16) no . . . .
P2 C25 C30 C29 -177.41(15) no . . . .
C26 C25 C30 C29 -0.5(4) no . . . .
C30 C25 C26 C27 -0.1(4) no . . . .
C25 C26 C27 C28 0.4(4) no . . . .
C26 C27 C28 C29 -0.1(4) no . . . .
C27 C28 C29 C30 -0.5(4) no . . . .
C28 C29 C30 C25 0.8(4) no . . . .
P2 C31 C32 C33 -175.16(11) no . . . .
P2 C31 C36 C35 176.68(11) no . . . .
C32 C31 C36 C35 -0.1(3) no . . . .
C36 C31 C32 C33 1.4(3) no . . . .
C31 C32 C33 C34 -1.0(3) no . . . .
C32 C33 C34 C35 -0.7(3) no . . . .
C33 C34 C35 C36 2.0(3) no . . . .
C34 C35 C36 C31 -1.5(3) no . . . .
N1 C37 C38 C39 0.4(4) no . . . .
C37 C38 C39 N2 0.3(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 C8 3.594(3) no . .
Cl1 C37 3.385(2) no . .
N1 C26 3.481(3) no . .
N1 C39 2.697(3) no . .
N2 C37 2.723(4) no . .
C1 C4 2.792(3) no . .
C1 C12 3.085(4) no . .
C1 C14 3.479(3) no . .
C2 C5 2.750(3) no . .
C2 C7 3.434(4) no . .
C2 C12 3.495(4) no . .
C3 C6 2.766(3) no . .
C6 C13 3.058(3) no . .
C6 C14 3.428(3) no . .
C7 C10 2.787(4) no . .
C7 C18 3.090(3) no . .
C8 C11 2.770(3) no . .
C9 C12 2.767(4) no . .
C12 C18 3.598(3) no . .
C13 C16 2.791(3) no . .
C14 C17 2.755(4) no . .
C14 C36 3.410(3) no . .
C15 C18 2.769(4) no . .
C19 C22 2.779(4) no . .
C19 C26 3.479(3) no . .
C19 C32 3.118(3) no . .
C20 C23 2.737(5) no . .
C20 C31 3.447(3) no . .
C20 C32 3.425(3) no . .
C21 C24 2.740(4) no . .
C24 C25 3.120(4) no . .
C24 C26 3.430(4) no . .
C25 C28 2.793(3) no . .
C25 C36 3.487(3) no . .
C26 C29 2.761(3) no . .
C26 C37 3.495(4) no . .
C27 C30 2.769(3) no . .
C30 C31 3.070(2) no . .
C30 C36 3.422(3) no . .
C31 C34 2.789(3) no . .
C32 C35 2.779(3) no . .
C33 C36 2.768(3) no . .
C38 C40 2.648(3) no . .
Cl1 C34 3.562(3) no . 2_665
C9 C27 3.561(4) no . 1_455
C16 C36 3.491(3) no . 2_665
C27 C9 3.561(4) no . 1_655
C34 Cl1 3.562(3) no . 2_665
C36 C16 3.491(3) no . 2_665

#=============================================================================
# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
#data_shelxl 
#shelx_title ' oh096-a' 
#shelx_refln_list_code          4 
#shelx_F_calc_maximum      127.62 
#exptl_crystal_F_000       728.00 
_reflns_d_resolution_high        0.7701
