#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/16/4001622.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001622
loop_
_publ_author_name
'Tan, Xin'
'Li, Lei'
'Zhang, Jianyong'
'Han, Xiaorui'
'Jiang, Long'
'Li, Fuwei'
'Su, Cheng-Yong'
_publ_section_title
;
 Three-Dimensional Phosphine Metal--Organic Frameworks Assembled from
 Cu(I) and Pyridyl Diphosphine
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              480
_journal_paper_doi               10.1021/cm202608f
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C37 H29 Cl7 Cu N P2'
_chemical_formula_weight         861.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.410(4)
_cell_length_b                   18.410(4)
_cell_length_c                   21.321(2)
_cell_measurement_reflns_used    5192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.21
_cell_measurement_theta_min      2.78
_cell_volume                     6258(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10618
_diffrn_reflns_theta_full        59.98
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.794
_exptl_absorpt_correction_T_max  0.7605
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5802
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.2134
_refine_ls_R_factor_gt           0.1237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+46.4185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2615
_reflns_number_gt                2355
_reflns_number_total             5802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm202608f_si_002.cif
_cod_data_source_block           CuL-Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               4001622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
C1 C 0.4080(12) 0.0025(11) 0.0649(7) 0.076(4) Uani 1 1 d U
H1 H 0.3528 -0.0057 0.0645 0.091 Uiso 1 1 calc R
C2 C 0.4697(14) 0.0699(13) 0.0987(6) 0.084(6) Uani 1 1 d .
H2 H 0.4534 0.1042 0.1209 0.101 Uiso 1 1 calc R
C3 C 0.5496(13) 0.0899(12) 0.1024(6) 0.069(5) Uani 1 1 d .
C4 C 0.5720(13) 0.0395(13) 0.0666(6) 0.091(6) Uani 1 1 d .
H4 H 0.6280 0.0499 0.0654 0.109 Uiso 1 1 calc R
C5 C 0.5059(12) -0.0281(11) 0.0323(7) 0.076(3) Uani 1 1 d U
H5 H 0.5213 -0.0603 0.0065 0.091 Uiso 1 1 calc R
C6 C 0.6153(13) 0.1594(12) 0.1377(7) 0.070(5) Uani 1 1 d .
C7 C 0.5939(12) 0.1812(11) 0.1948(6) 0.074(6) Uani 1 1 d .
H7 H 0.5378 0.1497 0.2096 0.089 Uiso 1 1 calc R
C8 C 0.6521(11) 0.2472(11) 0.2302(6) 0.071(5) Uani 1 1 d .
C9 C 0.7359(13) 0.2929(12) 0.2081(6) 0.089(6) Uani 1 1 d .
H9 H 0.7773 0.3357 0.2339 0.106 Uiso 1 1 calc R
C10 C 0.7592(11) 0.2774(11) 0.1508(6) 0.068(5) Uani 1 1 d .
C11 C 0.6969(14) 0.2054(12) 0.1167(6) 0.083(6) Uani 1 1 d .
H11 H 0.7124 0.1894 0.0789 0.100 Uiso 1 1 calc R
C12 C 0.6313(10) 0.3687(7) 0.2954(5) 0.106(3) Uani 1 1 d GU
C13 C 0.5615(7) 0.3732(8) 0.2764(5) 0.107(3) Uani 1 1 d GU
H13 H 0.5085 0.3235 0.2727 0.129 Uiso 1 1 calc R
C14 C 0.5691(8) 0.4506(10) 0.2628(5) 0.109(3) Uani 1 1 d GU
H14 H 0.5213 0.4537 0.2498 0.130 Uiso 1 1 calc R
C15 C 0.6465(10) 0.5234(7) 0.2682(5) 0.110(3) Uani 1 1 d GU
H15 H 0.6517 0.5763 0.2590 0.132 Uiso 1 1 calc R
C16 C 0.7163(7) 0.5189(8) 0.2873(5) 0.110(3) Uani 1 1 d GU
H16 H 0.7693 0.5687 0.2910 0.133 Uiso 1 1 calc R
C17 C 0.7088(8) 0.4416(10) 0.3009(5) 0.110(3) Uani 1 1 d GU
H17 H 0.7565 0.4385 0.3139 0.132 Uiso 1 1 calc R
C18 C 0.7058(14) 0.2795(12) 0.3576(7) 0.092(7) Uani 1 1 d .
C19 C 0.7236(14) 0.3324(13) 0.4130(6) 0.121(9) Uani 1 1 d .
H19 H 0.6960 0.3635 0.4204 0.146 Uiso 1 1 calc R
C20 C 0.7827(17) 0.3347(18) 0.4543(10) 0.124(10) Uani 1 1 d .
H20 H 0.7952 0.3678 0.4911 0.148 Uiso 1 1 calc R
C21 C 0.8205(16) 0.2947(17) 0.4450(9) 0.123(10) Uani 1 1 d .
H21 H 0.8572 0.2960 0.4768 0.148 Uiso 1 1 calc R
C22 C 0.8120(14) 0.2481(15) 0.3904(7) 0.122(9) Uani 1 1 d .
H22 H 0.8471 0.2251 0.3822 0.146 Uiso 1 1 calc R
C23 C 0.7476(14) 0.2375(14) 0.3481(8) 0.097(7) Uani 1 1 d .
H23 H 0.7341 0.2009 0.3132 0.116 Uiso 1 1 calc R
C36 C 0.2915(10) 0.1515(10) 0.1366(11) 0.378(6) Uani 1 1 d DU
H36 H 0.3000 0.1363 0.1800 0.454 Uiso 1 1 calc R
C37 C 0.2259(11) 0.1994(9) 0.3504(7) 0.298(5) Uani 1 1 d DU
H37 H 0.2648 0.1796 0.3361 0.357 Uiso 1 1 calc R
Cl1 Cl 0.3787(5) 0.1621(5) 0.2941(3) 0.155(3) Uani 1 1 d .
Cl2 Cl 0.3878(8) 0.2219(9) 0.1129(7) 0.371(6) Uani 1 1 d DU
Cl3 Cl 0.2479(9) 0.0610(7) 0.0979(7) 0.385(6) Uani 1 1 d DU
Cl4 Cl 0.2274(9) 0.1903(9) 0.1465(7) 0.379(6) Uani 1 1 d DU
Cl5 Cl 0.2553(7) 0.2866(7) 0.3095(5) 0.301(4) Uani 1 1 d DU
Cl6 Cl 0.1306(7) 0.1209(7) 0.3316(5) 0.306(5) Uani 1 1 d DU
Cl7 Cl 0.2449(7) 0.2163(7) 0.4278(4) 0.290(4) Uani 1 1 d DU
Cu1 Cu 0.4926(2) 0.1561(2) 0.34181(9) 0.1032(10) Uani 1 1 d .
N1 N 0.4229(9) -0.0511(9) 0.0329(6) 0.077(3) Uani 1 1 d U
P1 P 0.6197(4) 0.2653(4) 0.30675(16) 0.0924(18) Uani 1 1 d .
C24 C 0.9116(17) 0.2741(16) 0.1394(11) 0.130(4) Uani 1 1 d U
C25 C 0.9048(16) 0.2434(15) 0.2044(11) 0.134(4) Uani 1 1 d U
H25 H 0.8695 0.2507 0.2332 0.160 Uiso 1 1 calc R
C26 C 0.9464(16) 0.2062(15) 0.2236(12) 0.136(4) Uani 1 1 d U
H26 H 0.9388 0.1855 0.2654 0.163 Uiso 1 1 calc R
C27 C 1.0028(17) 0.1965(16) 0.1827(10) 0.138(4) Uani 1 1 d U
H27 H 1.0338 0.1708 0.1964 0.165 Uiso 1 1 calc R
C28 C 1.0097(16) 0.2271(15) 0.1215(11) 0.135(4) Uani 1 1 d U
H28 H 1.0444 0.2185 0.0930 0.162 Uiso 1 1 calc R
C29 C 0.9714(16) 0.2672(15) 0.1002(12) 0.133(4) Uani 1 1 d U
H29 H 0.9834 0.2911 0.0594 0.160 Uiso 1 1 calc R
C30 C 0.9126(9) 0.4264(7) 0.1585(6) 0.110(4) Uani 1 1 d GU
C31 C 0.9696(9) 0.4437(8) 0.2068(6) 0.113(4) Uani 1 1 d GU
H31 H 0.9862 0.4040 0.2176 0.136 Uiso 1 1 calc R
C32 C 1.0023(7) 0.5189(9) 0.2395(5) 0.115(4) Uani 1 1 d GU
H32 H 1.0412 0.5307 0.2726 0.138 Uiso 1 1 calc R
C33 C 0.9779(8) 0.5769(7) 0.2238(6) 0.116(4) Uani 1 1 d GU
H33 H 1.0002 0.6283 0.2461 0.140 Uiso 1 1 calc R
C34 C 0.9210(9) 0.5597(8) 0.1754(7) 0.115(4) Uani 1 1 d GU
H34 H 0.9043 0.5994 0.1647 0.138 Uiso 1 1 calc R
C35 C 0.8883(8) 0.4845(10) 0.1428(5) 0.112(4) Uani 1 1 d GU
H35 H 0.8494 0.4727 0.1097 0.134 Uiso 1 1 calc R
P2 P 0.8610(4) 0.3312(4) 0.11349(17) 0.1026(19) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 C2 123.0(18) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 125.1(19) . .
C3 C2 H2 117.5 . .
C1 C2 H2 117.5 . .
C2 C3 C4 115.6(18) . .
C2 C3 C6 126.4(18) . .
C4 C3 C6 118.0(19) . .
C3 C4 C5 116.5(18) . .
C3 C4 H4 121.7 . .
C5 C4 H4 121.7 . .
N1 C5 C4 126.6(17) . .
N1 C5 H5 116.7 . .
C4 C5 H5 116.7 . .
C11 C6 C7 118.9(17) . .
C11 C6 C3 122.9(15) . .
C7 C6 C3 118.2(18) . .
C8 C7 C6 121.6(18) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 C8 C9 118.6(15) . .
C7 C8 P1 118.0(13) . .
C9 C8 P1 123.1(12) . .
C10 C9 C8 122.2(17) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C11 117.0(16) . .
C9 C10 P2 128.6(14) . .
C11 C10 P2 114.3(12) . .
C6 C11 C10 121.4(15) . .
C6 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C13 C12 C17 120.0 . .
C13 C12 P1 118.2(10) . .
C17 C12 P1 121.6(10) . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C12 120.0 . .
C16 C17 H17 120.0 . .
C12 C17 H17 120.0 . .
C23 C18 C19 120(2) . .
C23 C18 P1 122.1(15) . .
C19 C18 P1 117.7(18) . .
C20 C19 C18 117(2) . .
C20 C19 H19 121.7 . .
C18 C19 H19 121.7 . .
C21 C20 C19 123(3) . .
C21 C20 H20 118.7 . .
C19 C20 H20 118.7 . .
C20 C21 C22 124(3) . .
C20 C21 H21 117.9 . .
C22 C21 H21 117.9 . .
C21 C22 C23 116(2) . .
C21 C22 H22 122.0 . .
C23 C22 H22 122.0 . .
C18 C23 C22 120(2) . .
C18 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
Cl3 C36 Cl2 114.9(10) . .
Cl3 C36 Cl4 113.6(9) . .
Cl2 C36 Cl4 114.2(9) . .
Cl3 C36 H36 104.1 . .
Cl2 C36 H36 104.1 . .
Cl4 C36 H36 104.1 . .
Cl5 C37 Cl6 113.8(9) . .
Cl5 C37 Cl7 113.4(9) . .
Cl6 C37 Cl7 115.2(9) . .
Cl5 C37 H37 104.2 . .
Cl6 C37 H37 104.2 . .
Cl7 C37 H37 104.2 . .
N1 Cu1 P2 111.8(4) 5 3_665
N1 Cu1 P1 107.9(4) 5 .
P2 Cu1 P1 118.2(2) 3_665 .
N1 Cu1 Cl1 97.3(5) 5 .
P2 Cu1 Cl1 109.0(3) 3_665 .
P1 Cu1 Cl1 110.6(3) . .
C1 N1 C5 112.8(16) . .
C1 N1 Cu1 125.7(13) . 5
C5 N1 Cu1 121.5(12) . 5
C12 P1 C8 101.2(7) . .
C12 P1 C18 106.8(9) . .
C8 P1 C18 102.5(9) . .
C12 P1 Cu1 119.3(6) . .
C8 P1 Cu1 114.2(6) . .
C18 P1 Cu1 111.1(6) . .
C29 C24 C25 116(2) . .
C29 C24 P2 120.9(19) . .
C25 C24 P2 122.7(19) . .
C26 C25 C24 122(3) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C27 121(3) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 116(3) . .
C28 C27 H27 121.9 . .
C26 C27 H27 121.9 . .
C29 C28 C27 125(3) . .
C29 C28 H28 117.5 . .
C27 C28 H28 117.5 . .
C28 C29 C24 120(3) . .
C28 C29 H29 120.2 . .
C24 C29 H29 120.2 . .
C31 C30 C35 120.0 . .
C31 C30 P2 126.1(9) . .
C35 C30 P2 113.9(9) . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
C30 P2 C24 103.3(10) . .
C30 P2 C10 101.4(7) . .
C24 P2 C10 104.0(10) . .
C30 P2 Cu1 120.1(6) . 2_654
C24 P2 Cu1 116.8(8) . 2_654
C10 P2 Cu1 109.2(5) . 2_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(19) .
C1 C2 1.39(2) .
C1 H1 0.9500 .
C2 C3 1.33(2) .
C2 H2 0.9500 .
C3 C4 1.41(2) .
C3 C6 1.45(2) .
C4 C5 1.43(2) .
C4 H4 0.9500 .
C5 N1 1.368(19) .
C5 H5 0.9500 .
C6 C11 1.38(2) .
C6 C7 1.40(2) .
C7 C8 1.37(2) .
C7 H7 0.9500 .
C8 C9 1.42(2) .
C8 P1 1.825(15) .
C9 C10 1.37(2) .
C9 H9 0.9500 .
C10 C11 1.44(2) .
C10 P2 1.809(18) .
C11 H11 0.9500 .
C12 C13 1.3900 .
C12 C17 1.3900 .
C12 P1 1.822(11) .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.35(2) .
C18 C19 1.46(2) .
C18 P1 1.83(2) .
C19 C20 1.38(3) .
C19 H19 0.9500 .
C20 C21 1.26(3) .
C20 H20 0.9500 .
C21 C22 1.41(3) .
C21 H21 0.9500 .
C22 C23 1.42(2) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C36 Cl3 1.662(10) .
C36 Cl2 1.667(10) .
C36 Cl4 1.672(10) .
C36 H36 1.0000 .
C37 Cl5 1.663(10) .
C37 Cl6 1.671(10) .
C37 Cl7 1.683(10) .
C37 H37 1.0000 .
Cl1 Cu1 2.381(8) .
Cu1 N1 1.994(14) 5
Cu1 P2 2.270(4) 3_665
Cu1 P1 2.318(7) .
N1 Cu1 1.994(14) 5
C24 C29 1.44(3) .
C24 C25 1.48(3) .
C24 P2 1.80(2) .
C25 C26 1.32(3) .
C25 H25 0.9500 .
C26 C27 1.43(3) .
C26 H26 0.9500 .
C27 C28 1.40(3) .
C27 H27 0.9500 .
C28 C29 1.33(3) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C30 P2 1.798(11) .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 H35 0.9500 .
P2 Cu1 2.270(4) 2_654
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_4
N1 C1 C2 C3 1(3) . .
C1 C2 C3 C4 3(3) . .
C1 C2 C3 C6 -179.5(15) . .
C2 C3 C4 C5 -2(2) . .
C6 C3 C4 C5 -179.8(14) . .
C3 C4 C5 N1 -3(3) . .
C2 C3 C6 C11 -143.6(19) . .
C4 C3 C6 C11 34(2) . .
C2 C3 C6 C7 35(3) . .
C4 C3 C6 C7 -147.1(15) . .
C11 C6 C7 C8 0(2) . .
C3 C6 C7 C8 -178.6(16) . .
C6 C7 C8 C9 -1(3) . .
C6 C7 C8 P1 -175.3(12) . .
C7 C8 C9 C10 5(3) . .
P1 C8 C9 C10 178.9(13) . .
C8 C9 C10 C11 -7(3) . .
C8 C9 C10 P2 177.3(13) . .
C7 C6 C11 C10 -3(3) . .
C3 C6 C11 C10 175.9(16) . .
C9 C10 C11 C6 6(3) . .
P2 C10 C11 C6 -177.6(14) . .
C17 C12 C13 C14 0.0 . .
P1 C12 C13 C14 -175.3(8) . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C17 0.0 . .
C15 C16 C17 C12 0.0 . .
C13 C12 C17 C16 0.0 . .
P1 C12 C17 C16 175.2(8) . .
C23 C18 C19 C20 -1(3) . .
P1 C18 C19 C20 173.1(17) . .
C18 C19 C20 C21 1(4) . .
C19 C20 C21 C22 5(5) . .
C20 C21 C22 C23 -9(4) . .
C19 C18 C23 C22 -3(3) . .
P1 C18 C23 C22 -177.5(15) . .
C21 C22 C23 C18 8(3) . .
C2 C1 N1 C5 -6(2) . .
C2 C1 N1 Cu1 172.6(12) . 5
C4 C5 N1 C1 7(2) . .
C4 C5 N1 Cu1 -171.6(12) . 5
C13 C12 P1 C8 93.6(8) . .
C17 C12 P1 C8 -81.6(8) . .
C13 C12 P1 C18 -159.5(8) . .
C17 C12 P1 C18 25.3(9) . .
C13 C12 P1 Cu1 -32.5(7) . .
C17 C12 P1 Cu1 152.2(5) . .
C7 C8 P1 C12 -116.9(14) . .
C9 C8 P1 C12 69.0(17) . .
C7 C8 P1 C18 132.9(14) . .
C9 C8 P1 C18 -41.2(18) . .
C7 C8 P1 Cu1 12.6(16) . .
C9 C8 P1 Cu1 -161.5(13) . .
C23 C18 P1 C12 -140.0(17) . .
C19 C18 P1 C12 45.6(16) . .
C23 C18 P1 C8 -34(2) . .
C19 C18 P1 C8 151.5(14) . .
C23 C18 P1 Cu1 88.4(18) . .
C19 C18 P1 Cu1 -86.0(15) . .
N1 Cu1 P1 C12 144.7(7) 5 .
P2 Cu1 P1 C12 -87.2(6) 3_665 .
Cl1 Cu1 P1 C12 39.4(5) . .
N1 Cu1 P1 C8 25.0(8) 5 .
P2 Cu1 P1 C8 153.0(6) 3_665 .
Cl1 Cu1 P1 C8 -80.4(7) . .
N1 Cu1 P1 C18 -90.4(8) 5 .
P2 Cu1 P1 C18 37.6(8) 3_665 .
Cl1 Cu1 P1 C18 164.2(8) . .
C29 C24 C25 C26 -5(4) . .
P2 C24 C25 C26 -176(2) . .
C24 C25 C26 C27 2(4) . .
C25 C26 C27 C28 -1(4) . .
C26 C27 C28 C29 3(4) . .
C27 C28 C29 C24 -6(4) . .
C25 C24 C29 C28 7(4) . .
P2 C24 C29 C28 177.8(19) . .
C35 C30 C31 C32 0.0 . .
P2 C30 C31 C32 -177.3(10) . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C30 0.0 . .
C31 C30 C35 C34 0.0 . .
P2 C30 C35 C34 177.6(9) . .
C31 C30 P2 C24 -7.3(12) . .
C35 C30 P2 C24 175.2(10) . .
C31 C30 P2 C10 100.1(9) . .
C35 C30 P2 C10 -77.3(8) . .
C31 C30 P2 Cu1 -139.6(7) . 2_654
C35 C30 P2 Cu1 43.0(8) . 2_654
C29 C24 P2 C30 -106(2) . .
C25 C24 P2 C30 65(2) . .
C29 C24 P2 C10 149(2) . .
C25 C24 P2 C10 -41(2) . .
C29 C24 P2 Cu1 29(3) . 2_654
C25 C24 P2 Cu1 -161.1(18) . 2_654
C9 C10 P2 C30 -16.7(18) . .
C11 C10 P2 C30 167.9(13) . .
C9 C10 P2 C24 90.3(18) . .
C11 C10 P2 C24 -85.2(15) . .
C9 C10 P2 Cu1 -144.4(15) . 2_654
C11 C10 P2 Cu1 40.2(14) . 2_654
